Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102627/Gau-25552.inp" -scrdir="/home/scan-user-1/run/102627/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25557. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8309208.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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; -------------------- N(ch3)3(ch2cn)+ freq -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.4683 1.00179 -0.00016 H -0.35388 1.62857 -0.88892 H -0.35389 1.62882 0.88843 C 1.97485 0.73923 0.00018 H 2.02679 1.35996 0.8951 H 2.79146 0.01774 0.00033 H 2.02707 1.35989 -0.89479 C 0.58575 -0.88688 1.23743 H -0.36267 -1.42337 1.23343 H 1.41729 -1.59085 1.21621 H 0.65617 -0.25027 2.11995 C 0.5861 -0.88691 -1.23744 H -0.3623 -1.42345 -1.23367 H 0.65672 -0.25031 -2.11995 H 1.41766 -1.59084 -1.21598 C -1.77678 0.35435 -0.00007 N -2.80547 -0.18088 0.00002 N 0.66687 -0.01846 0. 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 -0.468298 1.001786 -0.000157 2 1 0 -0.353877 1.628570 -0.888917 3 1 0 -0.353893 1.628815 0.888432 4 6 0 1.974846 0.739232 0.000175 5 1 0 2.026793 1.359958 0.895102 6 1 0 2.791460 0.017737 0.000332 7 1 0 2.027074 1.359887 -0.894785 8 6 0 0.585753 -0.886877 1.237433 9 1 0 -0.362672 -1.423370 1.233432 10 1 0 1.417285 -1.590850 1.216208 11 1 0 0.656172 -0.250267 2.119953 12 6 0 0.586103 -0.886909 -1.237435 13 1 0 -0.362297 -1.423447 -1.233667 14 1 0 0.656718 -0.250314 -2.119951 15 1 0 1.417664 -1.590842 -1.215984 16 6 0 -1.776778 0.354349 -0.000068 17 7 0 -2.805465 -0.180879 0.000022 18 7 0 0.666867 -0.018459 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093547 0.000000 3 H 1.093547 1.777349 0.000000 4 C 2.457211 2.646575 2.646391 0.000000 5 H 2.674931 2.987050 2.395829 1.090364 0.000000 6 H 3.405051 3.643994 3.643836 1.089685 1.785185 7 H 2.674972 2.396070 2.986836 1.090364 1.789887 8 C 2.491927 3.425163 2.708033 2.470752 2.691107 9 H 2.722918 3.717362 3.071634 3.414932 3.683874 10 H 3.428809 4.234765 3.689275 2.686800 3.030161 11 H 2.706831 3.688296 2.463295 2.685418 2.443703 12 C 2.491944 2.707889 3.425167 2.470753 3.416389 13 H 2.722965 3.071438 3.717483 3.414935 4.241079 14 H 2.706832 2.463118 3.688201 2.685442 3.682476 15 H 3.428820 3.689166 4.234758 2.686771 3.678987 16 C 1.459895 2.106737 2.106727 3.771315 4.034815 17 N 2.619360 3.174051 3.174031 4.868057 5.150346 18 N 1.526270 2.131853 2.131847 1.511590 2.133222 6 7 8 9 10 6 H 0.000000 7 H 1.785185 0.000000 8 C 2.685868 3.416388 0.000000 9 H 3.680472 4.241075 1.089656 0.000000 10 H 2.440136 3.678992 1.089713 1.787902 0.000000 11 H 3.020608 3.682474 1.090446 1.788892 1.786956 12 C 2.685899 2.691078 2.474868 2.700583 2.684541 13 H 3.680482 3.683868 2.700563 2.467099 3.032626 14 H 3.020691 2.443697 3.417934 3.695997 3.674977 15 H 2.440137 3.030074 2.684567 3.032702 2.432192 16 C 4.580623 4.034962 2.941701 2.584860 3.932577 17 N 5.600448 5.150541 3.678312 3.005382 4.615056 18 N 2.124901 2.133224 1.513924 2.134263 2.124782 11 12 13 14 15 11 H 0.000000 12 C 3.417935 0.000000 13 H 3.695998 1.089656 0.000000 14 H 4.239904 1.090447 1.788891 0.000000 15 H 3.674981 1.089713 1.787902 1.786956 0.000000 16 C 3.283184 2.941939 2.585166 3.283508 3.932770 17 N 4.059785 3.678656 3.005833 4.060273 4.615353 18 N 2.132615 1.513927 2.134270 2.132617 2.124783 16 17 18 16 C 0.000000 17 N 1.159597 0.000000 18 N 2.471920 3.476129 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 6 0 0.468298 1.001786 0.000157 2 1 0 0.353877 1.628570 0.888917 3 1 0 0.353893 1.628815 -0.888432 4 6 0 -1.974846 0.739232 -0.000175 5 1 0 -2.026793 1.359958 -0.895102 6 1 0 -2.791460 0.017737 -0.000332 7 1 0 -2.027074 1.359887 0.894785 8 6 0 -0.585753 -0.886877 -1.237433 9 1 0 0.362672 -1.423370 -1.233432 10 1 0 -1.417285 -1.590850 -1.216208 11 1 0 -0.656172 -0.250267 -2.119953 12 6 0 -0.586103 -0.886909 1.237435 13 1 0 0.362297 -1.423447 1.233667 14 1 0 -0.656718 -0.250314 2.119951 15 1 0 -1.417664 -1.590842 1.215984 16 6 0 1.776778 0.354349 0.000068 17 7 0 2.805465 -0.180879 -0.000022 18 7 0 -0.666867 -0.018459 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766392 1.7564932 1.7397626 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 315.9094726077 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-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) = -306.393763812 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -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= 4.92D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 23 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= 5.16D-13 1.59D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.21D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 297 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 -14.51514 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21471 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93739 -0.83534 -0.74402 -0.72369 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65222 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60038 -0.59334 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18181 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03691 -0.03557 Alpha virt. eigenvalues -- -0.02098 -0.02022 -0.01671 0.00412 0.01294 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03898 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29388 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39370 0.41895 0.44265 0.47140 0.49041 Alpha virt. eigenvalues -- 0.52000 0.52642 0.54753 0.57856 0.58817 Alpha virt. eigenvalues -- 0.60939 0.61922 0.63653 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68194 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77623 0.77827 0.80148 Alpha virt. eigenvalues -- 0.81862 0.82386 0.99767 1.02748 1.09797 Alpha virt. eigenvalues -- 1.24653 1.25284 1.26100 1.26314 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34490 1.37105 1.45168 1.52358 Alpha virt. eigenvalues -- 1.55032 1.60009 1.60936 1.61380 1.63367 Alpha virt. eigenvalues -- 1.65754 1.66705 1.68694 1.68962 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82006 1.82652 1.83825 Alpha virt. eigenvalues -- 1.86022 1.86807 1.89078 1.89093 1.90518 Alpha virt. eigenvalues -- 1.90878 1.92031 1.94662 1.97169 2.07533 Alpha virt. eigenvalues -- 2.10271 2.11242 2.16833 2.20410 2.21351 Alpha virt. eigenvalues -- 2.31455 2.38773 2.40795 2.43291 2.43653 Alpha virt. eigenvalues -- 2.45538 2.46560 2.47906 2.49435 2.53359 Alpha virt. eigenvalues -- 2.61616 2.65558 2.67046 2.67456 2.71159 Alpha virt. eigenvalues -- 2.71236 2.73178 2.76835 2.80025 2.94406 Alpha virt. eigenvalues -- 2.99816 3.03132 3.03354 3.15007 3.19424 Alpha virt. eigenvalues -- 3.20225 3.21975 3.22348 3.23272 3.29899 Alpha virt. eigenvalues -- 3.31099 3.90482 3.97324 4.09729 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33554 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056419 0.386230 0.386237 -0.045881 -0.003099 0.003616 2 H 0.386230 0.471671 -0.020948 -0.002247 -0.000470 -0.000018 3 H 0.386237 -0.020948 0.471673 -0.002247 0.003455 -0.000018 4 C -0.045881 -0.002247 -0.002247 4.926286 0.389363 0.391935 5 H -0.003099 -0.000470 0.003455 0.389363 0.495952 -0.022244 6 H 0.003616 -0.000018 -0.000018 0.391935 -0.022244 0.488267 7 H -0.003097 0.003454 -0.000471 0.389362 -0.023095 -0.022244 8 C -0.042358 0.003579 -0.002920 -0.043510 -0.002932 -0.003011 9 H -0.006128 0.000103 -0.000257 0.003515 0.000025 -0.000007 10 H 0.003877 -0.000144 -0.000047 -0.002941 -0.000404 0.002966 11 H -0.001302 0.000015 0.003118 -0.002727 0.003107 -0.000379 12 C -0.042354 -0.002920 0.003579 -0.043509 0.003738 -0.003011 13 H -0.006124 -0.000257 0.000103 0.003515 -0.000174 -0.000007 14 H -0.001305 0.003119 0.000015 -0.002728 0.000011 -0.000379 15 H 0.003877 -0.000046 -0.000144 -0.002941 0.000032 0.002966 16 C 0.258850 -0.029246 -0.029253 0.004182 0.000126 -0.000216 17 N -0.080168 -0.000373 -0.000374 -0.000043 0.000001 0.000000 18 N 0.221279 -0.031017 -0.031018 0.234966 -0.028732 -0.028045 7 8 9 10 11 12 1 C -0.003097 -0.042358 -0.006128 0.003877 -0.001302 -0.042354 2 H 0.003454 0.003579 0.000103 -0.000144 0.000015 -0.002920 3 H -0.000471 -0.002920 -0.000257 -0.000047 0.003118 0.003579 4 C 0.389362 -0.043510 0.003515 -0.002941 -0.002727 -0.043509 5 H -0.023095 -0.002932 0.000025 -0.000404 0.003107 0.003738 6 H -0.022244 -0.003011 -0.000007 0.002966 -0.000379 -0.003011 7 H 0.495953 0.003738 -0.000174 0.000032 0.000011 -0.002932 8 C 0.003738 4.953259 0.387880 0.389954 0.388590 -0.044243 9 H -0.000174 0.387880 0.469157 -0.020523 -0.021644 -0.002682 10 H 0.000032 0.389954 -0.020523 0.490775 -0.022775 -0.003286 11 H 0.000011 0.388590 -0.021644 -0.022775 0.497743 0.003663 12 C -0.002932 -0.044243 -0.002682 -0.003286 0.003663 4.953242 13 H 0.000025 -0.002683 0.002659 -0.000363 0.000029 0.387883 14 H 0.003107 0.003663 0.000029 0.000030 -0.000188 0.388589 15 H -0.000404 -0.003286 -0.000363 0.003275 0.000030 0.389956 16 C 0.000126 -0.005728 0.009689 0.000176 -0.001204 -0.005726 17 N 0.000001 -0.001586 0.002229 0.000025 -0.000019 -0.001584 18 N -0.028732 0.229823 -0.027981 -0.028146 -0.029742 0.229823 13 14 15 16 17 18 1 C -0.006124 -0.001305 0.003877 0.258850 -0.080168 0.221279 2 H -0.000257 0.003119 -0.000046 -0.029246 -0.000373 -0.031017 3 H 0.000103 0.000015 -0.000144 -0.029253 -0.000374 -0.031018 4 C 0.003515 -0.002728 -0.002941 0.004182 -0.000043 0.234966 5 H -0.000174 0.000011 0.000032 0.000126 0.000001 -0.028732 6 H -0.000007 -0.000379 0.002966 -0.000216 0.000000 -0.028045 7 H 0.000025 0.003107 -0.000404 0.000126 0.000001 -0.028732 8 C -0.002683 0.003663 -0.003286 -0.005728 -0.001586 0.229823 9 H 0.002659 0.000029 -0.000363 0.009689 0.002229 -0.027981 10 H -0.000363 0.000030 0.003275 0.000176 0.000025 -0.028146 11 H 0.000029 -0.000188 0.000030 -0.001204 -0.000019 -0.029742 12 C 0.387883 0.388589 0.389956 -0.005726 -0.001584 0.229823 13 H 0.469165 -0.021645 -0.020524 0.009684 0.002227 -0.027981 14 H -0.021645 0.497745 -0.022775 -0.001203 -0.000019 -0.029741 15 H -0.020524 -0.022775 0.490771 0.000176 0.000025 -0.028146 16 C 0.009684 -0.001203 0.000176 4.680666 0.792328 -0.037556 17 N 0.002227 -0.000019 0.000025 0.792328 6.682903 -0.001097 18 N -0.027981 -0.029741 -0.028146 -0.037556 -0.001097 6.853180 Mulliken charges: 1 1 C -0.088571 2 H 0.219515 3 H 0.219515 4 C -0.194349 5 H 0.185338 6 H 0.189828 7 H 0.185339 8 C -0.208229 9 H 0.204471 10 H 0.187518 11 H 0.183674 12 C -0.208226 13 H 0.204467 14 H 0.183672 15 H 0.187522 16 C 0.354129 17 N -0.394477 18 N -0.411136 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350459 4 C 0.366156 8 C 0.367434 12 C 0.367435 16 C 0.354129 17 N -0.394477 18 N -0.411136 APT charges: 1 1 C 0.364572 2 H 0.057250 3 H 0.057247 4 C 0.196364 5 H 0.054118 6 H 0.057179 7 H 0.054120 8 C 0.163480 9 H 0.072394 10 H 0.059282 11 H 0.053184 12 C 0.163497 13 H 0.072387 14 H 0.053181 15 H 0.059283 16 C -0.058187 17 N -0.117243 18 N -0.362109 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.479069 4 C 0.361781 8 C 0.348340 12 C 0.348349 16 C -0.058187 17 N -0.117243 18 N -0.362109 Electronic spatial extent (au): = 802.1793 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= -40.9026 YY= -33.6699 ZZ= -34.6166 XY= 1.8542 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5062 YY= 2.7265 ZZ= 1.7797 XY= 1.8542 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0456 YYY= 1.2394 ZZZ= 0.0007 XYY= -5.5352 XXY= 5.1576 XXZ= 0.0002 XZZ= -5.7465 YZZ= -0.9999 YYZ= 0.0000 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1887 YYYY= -189.5855 ZZZZ= -178.0649 XXXY= 9.8139 XXXZ= 0.0041 YYYX= 3.1044 YYYZ= -0.0010 ZZZX= -0.0023 ZZZY= 0.0005 XXYY= -126.8844 XXZZ= -134.7253 YYZZ= -55.9440 XXYZ= -0.0001 YYXZ= 0.0004 ZZXY= 0.0591 N-N= 3.159094726077D+02 E-N=-1.330078019481D+03 KE= 3.033946173548D+02 Exact polarizability: 70.470 -4.181 54.502 -0.001 0.001 52.335 Approx polarizability: 102.536 -12.619 79.843 -0.002 0.001 72.359 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 --- -3.4440 -0.0007 -0.0006 -0.0004 6.6757 9.2464 Low frequencies --- 91.6981 153.9740 210.6354 Diagonal vibrational polarizability: 6.6041318 7.1917808 21.2526091 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 -- 91.6931 153.9739 210.6350 Red. masses -- 3.0491 5.3769 1.0738 Frc consts -- 0.0151 0.0751 0.0281 IR Inten -- 6.1537 8.5349 0.3931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.04 0.17 0.00 0.00 0.00 -0.02 2 1 0.04 -0.16 0.31 -0.07 0.16 0.00 0.02 -0.01 0.00 3 1 -0.04 0.16 0.31 -0.07 0.16 0.00 -0.02 0.01 0.00 4 6 0.00 0.00 -0.12 -0.05 -0.13 0.00 0.00 0.00 0.03 5 1 0.06 -0.09 -0.19 -0.15 -0.14 0.00 -0.17 -0.26 -0.14 6 1 0.00 0.00 -0.10 0.06 -0.26 0.00 0.00 0.00 0.40 7 1 -0.06 0.09 -0.19 -0.15 -0.14 0.00 0.17 0.26 -0.14 8 6 0.15 -0.01 0.07 0.19 0.08 -0.01 -0.02 0.01 -0.01 9 1 0.10 -0.10 0.24 0.26 0.21 -0.01 -0.16 -0.23 0.12 10 1 0.08 0.07 -0.08 0.29 -0.04 -0.01 -0.21 0.22 -0.17 11 1 0.37 -0.01 0.05 0.10 0.08 0.00 0.28 0.05 -0.01 12 6 -0.15 0.01 0.07 0.19 0.08 0.01 0.02 -0.01 -0.01 13 1 -0.10 0.10 0.24 0.26 0.21 0.01 0.16 0.23 0.12 14 1 -0.37 0.01 0.05 0.10 0.08 0.00 -0.28 -0.05 -0.01 15 1 -0.08 -0.07 -0.08 0.29 -0.04 0.01 0.21 -0.22 -0.17 16 6 0.00 0.00 -0.02 -0.08 0.10 0.00 0.00 0.00 -0.03 17 7 0.00 0.00 -0.26 -0.30 -0.33 0.00 0.00 0.00 0.05 18 7 0.00 0.00 0.05 0.06 0.06 0.00 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 283.7943 285.0547 327.7258 Red. masses -- 1.0428 1.0463 2.9805 Frc consts -- 0.0495 0.0501 0.1886 IR Inten -- 0.0883 0.0610 0.7255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.02 0.01 0.00 -0.05 0.06 0.00 2 1 -0.01 -0.04 0.06 -0.03 0.01 0.00 -0.13 0.04 0.00 3 1 0.01 0.04 0.06 -0.03 0.01 0.00 -0.13 0.04 0.00 4 6 0.00 0.00 -0.02 0.01 -0.01 0.00 0.16 0.17 0.00 5 1 -0.18 -0.35 -0.25 0.01 -0.01 0.00 0.30 0.18 0.00 6 1 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.35 0.00 7 1 0.18 0.35 -0.25 0.01 -0.01 0.00 0.30 0.18 0.00 8 6 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.16 0.08 9 1 0.11 0.19 -0.14 -0.15 -0.31 0.22 0.02 -0.12 0.10 10 1 0.15 -0.16 0.11 -0.21 0.25 -0.20 0.03 -0.19 0.24 11 1 -0.24 -0.01 0.00 0.43 0.02 0.00 -0.09 -0.29 -0.01 12 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.16 -0.08 13 1 -0.11 -0.20 -0.14 -0.15 -0.31 -0.22 0.02 -0.12 -0.10 14 1 0.24 0.01 0.00 0.43 0.02 0.00 -0.09 -0.29 0.01 15 1 -0.15 0.16 0.11 -0.21 0.25 0.20 0.03 -0.19 -0.24 16 6 0.00 0.00 0.03 -0.01 0.03 0.00 -0.02 0.18 0.00 17 7 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.13 -0.01 0.00 18 7 0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 -0.04 0.00 7 8 9 A A A Frequencies -- 352.1196 378.1998 416.7256 Red. masses -- 2.8565 2.6788 3.5571 Frc consts -- 0.2087 0.2258 0.3640 IR Inten -- 0.0355 0.0476 0.3624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 -0.10 0.12 0.11 0.00 2 1 0.12 0.09 -0.18 -0.22 0.38 -0.41 0.03 0.10 0.00 3 1 -0.12 -0.09 -0.18 0.22 -0.38 -0.41 0.03 0.10 0.00 4 6 0.00 0.00 0.16 0.00 0.00 0.08 -0.01 -0.16 0.00 5 1 -0.13 0.02 0.18 -0.10 -0.01 0.07 -0.15 -0.18 0.00 6 1 0.00 0.00 0.26 0.00 0.00 0.18 0.13 -0.33 0.00 7 1 0.13 -0.02 0.18 0.10 0.01 0.07 -0.15 -0.18 0.00 8 6 0.19 0.04 0.02 0.05 0.00 -0.02 -0.16 -0.01 0.01 9 1 0.28 0.19 0.10 0.04 -0.01 0.05 -0.24 -0.16 -0.13 10 1 0.31 -0.09 -0.10 0.04 0.02 -0.09 -0.27 0.11 0.16 11 1 0.20 0.06 0.03 0.13 0.01 -0.02 -0.22 -0.03 0.00 12 6 -0.19 -0.04 0.02 -0.05 0.00 -0.02 -0.16 -0.01 -0.01 13 1 -0.28 -0.19 0.10 -0.04 0.01 0.05 -0.24 -0.16 0.13 14 1 -0.20 -0.06 0.03 -0.13 -0.01 -0.02 -0.22 -0.03 0.00 15 1 -0.31 0.09 -0.10 -0.04 -0.02 -0.09 -0.27 0.11 -0.16 16 6 0.00 0.00 -0.20 0.00 0.00 0.31 0.21 0.24 0.00 17 7 0.00 0.00 0.07 0.00 0.00 -0.16 0.04 -0.11 0.00 18 7 0.00 0.00 0.03 0.00 0.00 -0.01 0.08 0.02 0.00 10 11 12 A A A Frequencies -- 435.4485 442.9468 570.7439 Red. masses -- 2.6561 2.2899 4.0965 Frc consts -- 0.2967 0.2647 0.7862 IR Inten -- 0.9267 0.0321 1.7446 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.00 0.00 0.00 0.08 -0.02 -0.11 0.00 2 1 0.14 0.07 0.01 -0.05 -0.25 0.25 -0.11 -0.11 -0.02 3 1 0.14 0.07 -0.01 0.05 0.25 0.25 -0.11 -0.11 0.02 4 6 -0.17 0.02 0.00 0.00 0.00 0.14 -0.22 0.15 0.00 5 1 -0.26 0.00 -0.01 -0.20 0.14 0.26 -0.10 0.16 0.00 6 1 -0.06 -0.11 0.00 0.00 0.00 0.24 -0.32 0.26 0.00 7 1 -0.26 0.00 0.01 0.20 -0.14 0.26 -0.10 0.16 0.00 8 6 0.03 -0.05 0.18 0.03 -0.15 -0.09 0.05 -0.03 -0.07 9 1 0.04 -0.03 0.38 0.04 -0.14 0.04 0.14 0.13 0.09 10 1 0.06 -0.08 0.30 0.03 -0.16 0.01 0.15 -0.16 -0.31 11 1 0.08 -0.29 0.01 0.05 -0.28 -0.18 0.17 0.05 -0.02 12 6 0.03 -0.05 -0.18 -0.03 0.15 -0.09 0.05 -0.03 0.07 13 1 0.04 -0.03 -0.38 -0.04 0.14 0.04 0.14 0.13 -0.09 14 1 0.08 -0.29 -0.01 -0.05 0.28 -0.18 0.17 0.05 0.02 15 1 0.06 -0.08 -0.30 -0.03 0.16 0.01 0.15 -0.16 0.31 16 6 0.02 -0.08 0.00 0.00 0.00 0.03 0.24 0.22 0.00 17 7 0.07 -0.01 0.00 0.00 0.00 0.00 0.09 -0.12 0.00 18 7 -0.05 0.15 0.00 0.00 0.00 -0.15 -0.19 -0.09 0.00 13 14 15 A A A Frequencies -- 745.7588 895.5079 911.6293 Red. masses -- 4.2050 3.2325 2.6638 Frc consts -- 1.3779 1.5273 1.3043 IR Inten -- 0.2512 27.9985 19.5197 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.27 0.00 0.06 0.25 0.00 0.00 0.00 0.14 2 1 0.21 0.25 0.03 0.00 0.19 0.04 0.09 0.46 -0.17 3 1 0.21 0.25 -0.03 0.00 0.19 -0.04 -0.09 -0.46 -0.17 4 6 -0.13 0.08 0.00 0.14 -0.13 0.00 0.00 0.00 0.05 5 1 -0.13 0.09 0.00 0.32 -0.07 0.03 0.23 -0.15 -0.07 6 1 -0.13 0.08 0.00 -0.17 0.22 0.00 0.00 0.00 -0.08 7 1 -0.13 0.09 0.00 0.32 -0.07 -0.03 -0.23 0.15 -0.07 8 6 0.01 -0.16 -0.23 -0.05 0.01 0.05 0.01 -0.13 -0.14 9 1 0.00 -0.19 -0.23 0.05 0.20 0.21 0.02 -0.11 -0.21 10 1 -0.03 -0.11 -0.12 0.08 -0.16 -0.27 -0.03 -0.07 -0.16 11 1 -0.02 -0.18 -0.25 0.09 0.10 0.10 -0.03 0.07 0.01 12 6 0.01 -0.16 0.23 -0.05 0.01 -0.05 -0.01 0.13 -0.14 13 1 0.00 -0.19 0.23 0.05 0.20 -0.21 -0.02 0.11 -0.21 14 1 -0.02 -0.18 0.25 0.09 0.10 -0.10 0.03 -0.07 0.01 15 1 -0.03 -0.11 0.12 0.08 -0.16 0.27 0.03 0.07 -0.16 16 6 -0.06 -0.10 0.00 0.02 -0.07 0.00 0.00 0.00 -0.07 17 7 0.00 0.03 0.00 0.07 -0.02 0.00 0.00 0.00 0.01 18 7 0.03 0.05 0.00 -0.23 -0.11 0.00 0.00 0.00 0.21 16 17 18 A A A Frequencies -- 963.2087 990.3232 1008.1924 Red. masses -- 2.8929 2.9503 1.5834 Frc consts -- 1.5813 1.7048 0.9483 IR Inten -- 14.4619 20.3214 2.1627 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.04 0.00 0.28 -0.16 0.00 0.00 0.00 0.16 2 1 0.16 -0.01 0.03 0.46 -0.12 0.00 -0.12 0.45 -0.17 3 1 0.16 -0.01 -0.03 0.46 -0.12 0.00 0.12 -0.45 -0.18 4 6 -0.18 0.04 0.00 0.06 -0.02 0.00 0.00 0.00 -0.04 5 1 0.11 0.07 0.00 -0.09 -0.05 -0.01 -0.19 0.13 0.06 6 1 -0.38 0.26 0.00 0.18 -0.15 0.00 0.00 0.00 0.11 7 1 0.11 0.07 0.00 -0.09 -0.05 0.01 0.19 -0.13 0.06 8 6 0.03 0.02 0.12 -0.04 -0.01 -0.02 0.02 0.06 0.02 9 1 -0.03 -0.10 -0.28 0.05 0.15 0.21 -0.06 -0.09 0.05 10 1 -0.06 0.12 -0.02 0.09 -0.16 -0.16 -0.03 0.12 0.28 11 1 -0.09 0.26 0.30 0.10 -0.05 -0.06 -0.06 -0.18 -0.15 12 6 0.03 0.02 -0.12 -0.04 -0.01 0.02 -0.02 -0.06 0.02 13 1 -0.03 -0.10 0.28 0.05 0.15 -0.21 0.06 0.09 0.05 14 1 -0.09 0.26 -0.30 0.10 -0.05 0.06 0.06 0.18 -0.15 15 1 -0.06 0.12 0.02 0.09 -0.16 0.16 0.03 -0.12 0.28 16 6 -0.06 0.00 0.00 -0.07 0.10 0.00 0.00 0.00 -0.08 17 7 -0.07 0.04 0.00 -0.16 0.08 0.00 0.00 0.00 0.01 18 7 0.10 -0.22 0.00 -0.10 0.04 0.00 0.00 0.00 -0.09 19 20 21 A A A Frequencies -- 1077.6784 1139.5772 1139.7227 Red. masses -- 1.1928 1.3166 1.3267 Frc consts -- 0.8162 1.0074 1.0153 IR Inten -- 0.0081 0.1502 1.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 2 1 0.00 0.01 0.00 0.28 -0.11 0.05 -0.13 0.01 0.01 3 1 0.00 -0.01 0.00 -0.28 0.11 0.05 -0.13 0.01 -0.01 4 6 0.00 0.00 0.08 0.00 0.00 0.02 0.04 0.11 0.00 5 1 0.30 -0.23 -0.10 0.07 -0.05 -0.02 -0.36 -0.03 -0.08 6 1 0.00 0.00 -0.18 0.00 0.00 -0.04 0.45 -0.35 0.00 7 1 -0.30 0.23 -0.10 -0.07 0.05 -0.02 -0.36 -0.03 0.08 8 6 -0.04 0.05 -0.04 0.08 0.03 -0.03 -0.03 -0.04 0.04 9 1 0.00 0.12 0.36 -0.08 -0.26 -0.16 0.05 0.11 -0.04 10 1 0.10 -0.11 0.09 -0.09 0.25 0.39 0.03 -0.12 -0.27 11 1 0.11 -0.26 -0.27 -0.16 -0.14 -0.13 0.07 0.17 0.19 12 6 0.04 -0.05 -0.04 -0.08 -0.03 -0.03 -0.03 -0.04 -0.04 13 1 0.00 -0.12 0.36 0.08 0.26 -0.16 0.05 0.11 0.04 14 1 -0.11 0.26 -0.27 0.17 0.14 -0.13 0.07 0.17 -0.19 15 1 -0.10 0.11 0.09 0.09 -0.25 0.39 0.03 -0.12 0.27 16 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.02 0.00 17 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.04 0.00 22 23 24 A A A Frequencies -- 1221.9325 1259.3883 1295.7648 Red. masses -- 1.2964 1.8145 1.9429 Frc consts -- 1.1405 1.6956 1.9220 IR Inten -- 0.0167 1.1226 0.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 0.04 0.00 0.04 0.03 0.00 2 1 0.48 0.06 0.02 -0.23 -0.06 0.02 -0.03 -0.04 0.04 3 1 -0.48 -0.06 0.02 -0.23 -0.06 -0.02 -0.03 -0.04 -0.04 4 6 0.00 0.00 -0.10 -0.04 0.04 0.00 0.07 0.07 0.00 5 1 -0.28 0.24 0.08 -0.02 -0.01 -0.03 -0.26 -0.09 -0.09 6 1 0.00 0.00 0.19 0.02 -0.04 0.00 0.28 -0.17 0.00 7 1 0.28 -0.24 0.08 -0.02 -0.01 0.03 -0.26 -0.09 0.09 8 6 -0.05 0.01 -0.04 -0.06 0.09 -0.03 0.09 0.05 -0.01 9 1 0.01 0.11 0.20 -0.06 0.09 0.35 -0.10 -0.28 -0.08 10 1 0.06 -0.12 -0.02 0.17 -0.17 0.13 -0.05 0.23 0.29 11 1 0.09 -0.08 -0.11 0.16 -0.27 -0.32 -0.24 -0.13 -0.12 12 6 0.05 -0.01 -0.04 -0.06 0.09 0.03 0.09 0.05 0.01 13 1 -0.01 -0.11 0.20 -0.06 0.09 -0.35 -0.10 -0.28 0.08 14 1 -0.09 0.08 -0.11 0.16 -0.27 0.32 -0.24 -0.13 0.12 15 1 -0.06 0.12 -0.02 0.17 -0.17 -0.13 -0.05 0.23 -0.29 16 6 0.00 0.00 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 17 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.08 0.11 -0.14 0.00 -0.17 -0.12 0.00 25 26 27 A A A Frequencies -- 1332.9420 1395.0587 1453.8264 Red. masses -- 1.4945 1.3784 1.1411 Frc consts -- 1.5645 1.5805 1.4211 IR Inten -- 3.3796 7.8062 8.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.15 0.01 0.00 0.00 0.00 0.00 2 1 0.56 0.20 -0.02 0.63 0.18 -0.01 0.03 0.02 0.00 3 1 -0.56 -0.20 -0.02 0.63 0.18 0.01 -0.03 -0.02 0.00 4 6 0.00 0.00 0.07 -0.02 0.04 0.00 0.00 0.00 0.01 5 1 0.10 -0.17 -0.06 0.06 -0.08 -0.08 0.00 -0.02 -0.01 6 1 0.00 0.00 -0.23 0.15 -0.14 0.00 0.00 0.00 -0.04 7 1 -0.10 0.17 -0.06 0.06 -0.08 0.08 0.00 0.02 -0.01 8 6 -0.01 -0.01 0.06 -0.01 0.01 -0.01 0.00 -0.05 -0.05 9 1 0.03 0.05 -0.14 -0.01 0.01 0.07 0.13 0.20 0.33 10 1 -0.03 0.01 -0.16 0.03 -0.04 0.07 -0.15 0.16 0.33 11 1 0.01 0.04 0.09 0.04 0.01 -0.01 -0.02 0.33 0.23 12 6 0.01 0.01 0.06 -0.01 0.01 0.01 0.00 0.05 -0.05 13 1 -0.03 -0.05 -0.14 -0.01 0.01 -0.08 -0.13 -0.20 0.33 14 1 -0.01 -0.04 0.09 0.04 0.01 0.01 0.02 -0.33 0.23 15 1 0.03 -0.01 -0.16 0.03 -0.04 -0.07 0.15 -0.16 0.33 16 6 0.00 0.00 0.03 0.01 0.02 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.16 0.02 -0.08 0.00 0.00 0.00 -0.04 28 29 30 A A A Frequencies -- 1454.6605 1475.5249 1484.5574 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4261 1.4005 1.3539 IR Inten -- 8.3457 2.7437 0.2264 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 2 1 -0.06 -0.05 0.03 -0.15 0.46 -0.38 0.01 0.00 0.00 3 1 -0.06 -0.05 -0.03 -0.15 0.46 0.38 -0.01 0.00 0.00 4 6 -0.07 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 5 1 0.42 -0.12 -0.12 0.07 -0.21 -0.16 0.24 0.10 0.03 6 1 0.28 -0.35 0.00 -0.01 0.02 0.00 0.00 0.00 0.38 7 1 0.42 -0.12 0.12 0.07 -0.21 0.16 -0.24 -0.10 0.03 8 6 0.00 0.02 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 9 1 -0.06 -0.11 -0.23 0.00 0.01 -0.03 0.12 0.18 0.13 10 1 0.06 -0.06 -0.23 0.01 -0.02 0.15 -0.21 0.25 -0.26 11 1 -0.02 -0.20 -0.13 0.11 0.08 0.05 -0.28 -0.18 -0.09 12 6 0.00 0.02 -0.04 -0.01 0.00 0.01 -0.02 0.02 0.02 13 1 -0.06 -0.11 0.23 0.00 0.01 0.03 -0.12 -0.18 0.13 14 1 -0.02 -0.20 0.13 0.11 0.08 -0.05 0.28 0.18 -0.09 15 1 0.06 -0.06 0.23 0.01 -0.02 -0.15 0.21 -0.25 -0.26 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.02 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.1807 1495.8935 1502.5281 Red. masses -- 1.0605 1.0398 1.1342 Frc consts -- 1.3969 1.3708 1.5087 IR Inten -- 3.4171 0.3093 2.5484 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 2 1 -0.05 0.12 -0.09 0.02 0.01 0.00 -0.06 -0.18 0.13 3 1 -0.05 0.12 0.09 -0.02 -0.01 0.00 -0.06 -0.18 -0.13 4 6 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.05 0.04 0.00 5 1 0.17 0.35 0.24 -0.13 -0.05 -0.02 0.23 -0.20 -0.18 6 1 0.26 -0.33 0.00 0.00 0.00 -0.20 0.11 -0.14 0.00 7 1 0.17 0.35 -0.24 0.13 0.05 -0.02 0.23 -0.20 0.18 8 6 0.01 0.00 -0.03 0.03 0.02 -0.01 0.00 -0.04 -0.04 9 1 -0.06 -0.12 0.26 -0.15 -0.27 0.34 0.17 0.26 0.22 10 1 0.04 -0.04 0.04 0.11 -0.11 -0.21 -0.21 0.22 0.19 11 1 -0.19 0.17 0.12 -0.41 0.09 0.08 -0.03 0.14 0.09 12 6 0.01 0.00 0.03 -0.03 -0.02 -0.01 0.00 -0.04 0.04 13 1 -0.06 -0.12 -0.26 0.15 0.27 0.33 0.17 0.26 -0.22 14 1 -0.19 0.17 -0.12 0.41 -0.09 0.08 -0.03 0.14 -0.09 15 1 0.04 -0.04 -0.03 -0.11 0.11 -0.21 -0.21 0.22 -0.19 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1518.9804 1520.3275 1532.5322 Red. masses -- 1.0526 1.0569 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4773 46.7144 60.7435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.00 2 1 0.06 0.02 0.00 -0.01 -0.18 0.13 0.00 0.06 -0.04 3 1 -0.06 -0.02 0.00 -0.01 -0.18 -0.13 0.00 0.06 0.04 4 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 5 1 0.39 0.12 0.04 0.06 -0.02 -0.02 0.01 0.28 0.20 6 1 0.00 0.00 0.55 0.04 -0.05 0.00 0.15 -0.18 0.00 7 1 -0.39 -0.12 0.04 0.06 -0.02 0.02 0.01 0.28 -0.20 8 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.02 9 1 -0.12 -0.20 0.02 -0.11 -0.18 -0.15 0.14 0.25 -0.27 10 1 0.17 -0.19 0.10 0.20 -0.24 0.33 -0.14 0.15 0.16 11 1 0.04 0.17 0.11 0.31 0.24 0.13 0.30 -0.13 -0.11 12 6 0.00 -0.02 -0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.02 13 1 0.12 0.20 0.02 -0.11 -0.18 0.15 0.14 0.25 0.27 14 1 -0.04 -0.17 0.11 0.31 0.24 -0.13 0.30 -0.13 0.11 15 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 -0.14 0.15 -0.16 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.04 -0.03 0.03 0.00 -0.03 -0.04 0.00 37 38 39 A A A Frequencies -- 2384.6965 3086.9659 3089.1971 Red. masses -- 12.6093 1.0435 1.0416 Frc consts -- 42.2480 5.8586 5.8567 IR Inten -- 7.6413 0.7376 0.0699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.00 0.01 -0.04 0.00 0.01 -0.04 0.00 2 1 -0.04 0.04 -0.01 -0.05 0.26 0.39 -0.05 0.25 0.37 3 1 -0.04 0.04 0.01 -0.05 0.26 -0.39 -0.05 0.25 -0.37 4 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 5 1 0.00 0.00 0.00 0.01 -0.25 0.36 -0.01 0.17 -0.25 6 1 0.00 0.00 0.00 0.29 0.27 0.00 -0.21 -0.19 0.00 7 1 0.00 0.00 0.00 0.01 -0.25 -0.36 -0.01 0.17 0.25 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 9 1 0.00 0.00 0.00 0.03 -0.02 0.00 -0.19 0.11 0.00 10 1 0.00 0.00 0.00 -0.04 -0.03 0.00 0.17 0.15 -0.01 11 1 0.00 0.00 0.00 0.00 0.03 -0.04 0.02 -0.16 0.21 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 13 1 0.00 0.00 0.00 0.03 -0.02 0.00 -0.19 0.11 0.00 14 1 0.00 0.00 0.00 0.00 0.03 0.04 0.02 -0.16 -0.21 15 1 0.00 0.00 0.00 -0.04 -0.03 0.00 0.18 0.15 0.01 16 6 0.71 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 -0.52 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.8420 3096.3318 3144.1222 Red. masses -- 1.0302 1.0358 1.1090 Frc consts -- 5.7947 5.8507 6.4590 IR Inten -- 0.4444 0.3143 2.1355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 2 1 0.00 0.00 -0.01 -0.03 0.14 0.21 -0.08 0.40 0.57 3 1 0.00 0.01 -0.01 -0.03 0.14 -0.21 0.08 -0.40 0.57 4 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 -0.01 0.15 -0.23 0.00 0.02 -0.02 6 1 0.00 0.00 0.00 -0.18 -0.17 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 -0.01 0.15 0.23 0.00 -0.02 -0.02 8 6 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 9 1 -0.34 0.19 -0.01 0.28 -0.16 0.00 -0.01 0.01 0.00 10 1 0.31 0.26 -0.01 -0.24 -0.20 0.01 0.01 0.01 0.00 11 1 0.03 -0.26 0.34 -0.02 0.21 -0.28 0.00 0.01 -0.01 12 6 0.00 0.02 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 13 1 0.34 -0.19 -0.01 0.28 -0.16 0.00 0.01 -0.01 0.00 14 1 -0.03 0.26 0.34 -0.02 0.21 0.28 0.00 -0.01 -0.01 15 1 -0.31 -0.26 -0.01 -0.24 -0.20 -0.01 -0.01 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 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 -- 3189.0164 3191.9676 3192.5149 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6470 6.6624 6.6607 IR Inten -- 0.0070 0.0767 0.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 3 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 4 6 0.00 0.00 -0.08 -0.03 -0.05 0.00 0.00 0.00 -0.05 5 1 0.02 -0.34 0.49 -0.01 0.13 -0.21 0.01 -0.21 0.30 6 1 0.00 0.00 -0.01 0.41 0.37 0.00 0.00 0.00 -0.01 7 1 -0.02 0.34 0.49 -0.01 0.13 0.21 -0.01 0.21 0.30 8 6 0.00 -0.03 0.02 0.01 0.04 -0.03 0.01 0.05 -0.03 9 1 -0.10 0.05 0.00 0.10 -0.05 0.00 0.12 -0.06 0.00 10 1 0.16 0.13 0.00 -0.25 -0.21 0.01 -0.28 -0.23 0.01 11 1 -0.02 0.17 -0.23 0.03 -0.24 0.32 0.03 -0.27 0.37 12 6 0.00 0.03 0.02 0.01 0.04 0.03 -0.01 -0.05 -0.03 13 1 0.10 -0.05 0.00 0.10 -0.05 0.00 -0.12 0.06 0.00 14 1 0.02 -0.17 -0.23 0.03 -0.24 -0.32 -0.03 0.27 0.37 15 1 -0.16 -0.13 0.00 -0.26 -0.21 -0.01 0.28 0.23 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 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 -- 3196.2259 3197.4230 3201.3812 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6738 6.6854 6.6982 IR Inten -- 0.0384 0.0015 0.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 5 1 -0.01 0.15 -0.23 0.00 -0.02 0.02 0.00 0.04 -0.06 6 1 0.45 0.40 0.00 0.00 0.00 0.00 0.14 0.12 0.00 7 1 -0.01 0.15 0.23 0.00 0.02 0.02 0.00 0.04 0.06 8 6 0.01 -0.04 0.03 -0.07 0.01 -0.01 -0.07 0.00 0.00 9 1 -0.23 0.12 0.00 0.49 -0.28 0.01 0.45 -0.26 0.01 10 1 0.14 0.11 0.00 0.31 0.26 -0.02 0.34 0.29 -0.02 11 1 -0.02 0.22 -0.30 0.00 -0.08 0.11 -0.01 -0.03 0.04 12 6 0.01 -0.04 -0.03 0.07 -0.01 -0.01 -0.07 0.00 0.00 13 1 -0.23 0.12 0.00 -0.49 0.28 0.01 0.45 -0.26 -0.01 14 1 -0.02 0.22 0.30 0.00 0.08 0.11 -0.01 -0.03 -0.04 15 1 0.14 0.11 0.00 -0.31 -0.26 -0.02 0.34 0.29 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 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 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 7 and mass 14.00307 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 -- 403.146451027.468401037.34911 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) 0.21484 0.08430 0.08350 Rotational constants (GHZ): 4.47664 1.75649 1.73976 Zero-point vibrational energy 426585.0 (Joules/Mol) 101.95626 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.93 221.53 303.06 408.32 410.13 (Kelvin) 471.52 506.62 544.14 599.57 626.51 637.30 821.17 1072.98 1288.43 1311.63 1385.84 1424.85 1450.56 1550.54 1639.60 1639.80 1758.09 1811.98 1864.31 1917.80 2007.18 2091.73 2092.93 2122.95 2135.94 2151.23 2152.25 2161.80 2185.47 2187.41 2204.97 3431.04 4441.45 4444.66 4445.59 4454.93 4523.68 4588.28 4592.52 4593.31 4598.65 4600.37 4606.07 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170711 Thermal correction to Enthalpy= 0.171656 Thermal correction to Gibbs Free Energy= 0.130630 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223052 Sum of electronic and thermal Enthalpies= -306.222108 Sum of electronic and thermal Free Energies= -306.263134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.123 30.280 86.346 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.346 24.318 19.101 Vibration 1 0.602 1.955 3.624 Vibration 2 0.619 1.898 2.623 Vibration 3 0.643 1.825 2.038 Vibration 4 0.682 1.704 1.511 Vibration 5 0.683 1.701 1.503 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.748 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 0.821597D-60 -60.085341 -138.351611 Total V=0 0.445685D+15 14.649028 33.730633 Vib (Bot) 0.903067D-73 -73.044280 -168.190671 Vib (Bot) 1 0.224165D+01 0.350568 0.807213 Vib (Bot) 2 0.131538D+01 0.119050 0.274122 Vib (Bot) 3 0.942700D+00 -0.025626 -0.059007 Vib (Bot) 4 0.676106D+00 -0.169985 -0.391406 Vib (Bot) 5 0.672662D+00 -0.172203 -0.396512 Vib (Bot) 6 0.570925D+00 -0.243421 -0.560497 Vib (Bot) 7 0.523246D+00 -0.281294 -0.647703 Vib (Bot) 8 0.478670D+00 -0.319964 -0.736744 Vib (Bot) 9 0.422407D+00 -0.374269 -0.861786 Vib (Bot) 10 0.398430D+00 -0.399648 -0.920224 Vib (Bot) 11 0.389358D+00 -0.409651 -0.943255 Vib (Bot) 12 0.269459D+00 -0.569507 -1.311338 Vib (V=0) 0.489879D+02 1.690089 3.891573 Vib (V=0) 1 0.279674D+01 0.446652 1.028453 Vib (V=0) 2 0.190720D+01 0.280396 0.645636 Vib (V=0) 3 0.156709D+01 0.195094 0.449221 Vib (V=0) 4 0.134090D+01 0.127398 0.293344 Vib (V=0) 5 0.133814D+01 0.126501 0.291279 Vib (V=0) 6 0.125892D+01 0.099997 0.230252 Vib (V=0) 7 0.122373D+01 0.087686 0.201904 Vib (V=0) 8 0.119219D+01 0.076345 0.175791 Vib (V=0) 9 0.115454D+01 0.062410 0.143705 Vib (V=0) 10 0.113933D+01 0.056651 0.130443 Vib (V=0) 11 0.113372D+01 0.054505 0.125503 Vib (V=0) 12 0.106799D+01 0.028566 0.065775 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234652D+06 5.370425 12.365859 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037061 0.000077158 -0.000000451 2 1 0.000004576 -0.000024983 -0.000008943 3 1 0.000003866 -0.000025404 0.000009558 4 6 -0.000012728 -0.000007732 -0.000000636 5 1 0.000003647 0.000006571 0.000007321 6 1 0.000014503 -0.000003711 -0.000000336 7 1 0.000003119 0.000007142 -0.000007270 8 6 -0.000003481 0.000004518 -0.000001155 9 1 -0.000005866 -0.000003974 -0.000006098 10 1 0.000010169 -0.000007914 -0.000001208 11 1 0.000002075 0.000008445 0.000003833 12 6 -0.000005315 0.000007275 0.000002306 13 1 -0.000007569 -0.000003766 0.000007090 14 1 0.000002408 0.000008111 -0.000003265 15 1 0.000009174 -0.000008241 0.000001345 16 6 0.000033871 0.000006247 -0.000002145 17 7 -0.000027990 -0.000007664 -0.000000578 18 7 0.000012602 -0.000032077 0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077158 RMS 0.000015822 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 0.00235 0.00321 0.00330 0.00612 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02434 Eigenvalues --- 0.02926 0.05335 0.06356 0.06417 0.06552 Eigenvalues --- 0.06725 0.06891 0.07502 0.08051 0.08655 Eigenvalues --- 0.10275 0.10833 0.11017 0.11029 0.11911 Eigenvalues --- 0.12747 0.12767 0.15816 0.18585 0.19352 Eigenvalues --- 0.19883 0.22990 0.39732 0.42183 0.42484 Eigenvalues --- 0.55565 0.62381 0.65421 0.65719 0.76042 Eigenvalues --- 0.77870 0.83239 0.87290 0.90308 0.91550 Eigenvalues --- 0.93387 0.93994 2.74587 Angle between quadratic step and forces= 74.59 degrees. Linear search not attempted -- first point. TrRot= -0.000014 0.000027 -0.000047 -0.000006 -0.000021 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.88495 -0.00004 0.00000 -0.00008 -0.00007 -0.88503 Y1 1.89310 0.00008 0.00000 0.00011 0.00014 1.89325 Z1 -0.00030 0.00000 0.00000 0.00016 0.00010 -0.00020 X2 -0.66873 0.00000 0.00000 0.00017 0.00023 -0.66850 Y2 3.07755 -0.00002 0.00000 -0.00004 -0.00001 3.07754 Z2 -1.67981 -0.00001 0.00000 0.00013 0.00007 -1.67974 X3 -0.66876 0.00000 0.00000 -0.00006 -0.00007 -0.66883 Y3 3.07801 -0.00003 0.00000 -0.00044 -0.00040 3.07761 Z3 1.67889 0.00001 0.00000 0.00050 0.00044 1.67934 X4 3.73192 -0.00001 0.00000 -0.00001 0.00000 3.73191 Y4 1.39695 -0.00001 0.00000 0.00002 0.00000 1.39694 Z4 0.00033 0.00000 0.00000 -0.00010 -0.00007 0.00026 X5 3.83008 0.00000 0.00000 0.00011 0.00009 3.83018 Y5 2.56995 0.00001 0.00000 0.00003 0.00002 2.56996 Z5 1.69150 0.00001 0.00000 -0.00008 -0.00005 1.69145 X6 5.27509 0.00001 0.00000 0.00017 0.00015 5.27525 Y6 0.03352 0.00000 0.00000 0.00015 0.00011 0.03363 Z6 0.00063 0.00000 0.00000 -0.00025 -0.00019 0.00044 X7 3.83061 0.00000 0.00000 -0.00016 -0.00011 3.83050 Y7 2.56981 0.00001 0.00000 0.00010 0.00008 2.56989 Z7 -1.69090 -0.00001 0.00000 -0.00009 -0.00006 -1.69096 X8 1.10691 0.00000 0.00000 0.00018 0.00010 1.10701 Y8 -1.67595 0.00000 0.00000 -0.00003 -0.00002 -1.67597 Z8 2.33841 0.00000 0.00000 0.00008 0.00006 2.33847 X9 -0.68535 -0.00001 0.00000 0.00027 0.00018 -0.68517 Y9 -2.68978 0.00000 0.00000 -0.00024 -0.00020 -2.68998 Z9 2.33085 -0.00001 0.00000 -0.00001 -0.00007 2.33078 X10 2.67828 0.00001 0.00000 0.00035 0.00025 2.67854 Y10 -3.00627 -0.00001 0.00000 0.00011 0.00011 -3.00617 Z10 2.29830 0.00000 0.00000 0.00013 0.00014 2.29844 X11 1.23999 0.00000 0.00000 0.00005 -0.00006 1.23993 Y11 -0.47294 0.00001 0.00000 0.00006 0.00007 -0.47286 Z11 4.00613 0.00000 0.00000 0.00005 0.00003 4.00616 X12 1.10757 -0.00001 0.00000 -0.00012 -0.00011 1.10747 Y12 -1.67602 0.00001 0.00000 -0.00007 -0.00006 -1.67607 Z12 -2.33841 0.00000 0.00000 0.00011 0.00009 -2.33832 X13 -0.68464 -0.00001 0.00000 -0.00008 -0.00008 -0.68472 Y13 -2.68992 0.00000 0.00000 -0.00019 -0.00015 -2.69008 Z13 -2.33129 0.00001 0.00000 0.00041 0.00035 -2.33095 X14 1.24102 0.00000 0.00000 -0.00037 -0.00031 1.24071 Y14 -0.47302 0.00001 0.00000 -0.00002 -0.00001 -0.47303 Z14 -4.00613 0.00000 0.00000 0.00010 0.00008 -4.00605 X15 2.67900 0.00001 0.00000 -0.00001 -0.00002 2.67898 Y15 -3.00626 -0.00001 0.00000 0.00000 -0.00001 -3.00626 Z15 -2.29788 0.00000 0.00000 -0.00007 -0.00006 -2.29794 X16 -3.35762 0.00003 0.00000 -0.00003 -0.00003 -3.35766 Y16 0.66962 0.00001 0.00000 0.00002 0.00009 0.66971 Z16 -0.00013 0.00000 0.00000 -0.00017 -0.00029 -0.00041 X17 -5.30156 -0.00003 0.00000 -0.00016 -0.00018 -5.30174 Y17 -0.34181 -0.00001 0.00000 0.00022 0.00031 -0.34150 Z17 0.00004 0.00000 0.00000 -0.00047 -0.00062 -0.00058 X18 1.26020 0.00001 0.00000 0.00005 0.00003 1.26023 Y18 -0.03488 -0.00003 0.00000 -0.00009 -0.00008 -0.03496 Z18 0.00000 0.00000 0.00000 0.00007 0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-2.109486D-08 Optimization completed. -- Stationary point found. 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Eisenhower Job cpu time: 0 days 0 hours 30 minutes 36.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 12:55:15 2014.