Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80010/Gau-4598.inp" -scrdir="/home/scan-user-1/run/80010/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4599. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412700.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- [N(CH3)3(CH2OH)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.12838 0.35352 -0.00109 C 0.63861 1.06324 -1.24565 H 1.7341 1.0074 -1.20724 H 0.26652 0.48912 -2.10392 C 0.63324 1.06586 1.23362 H 0.28622 2.09632 1.20539 H 0.2443 0.54936 2.11086 H 1.72333 1.03499 1.23354 C 0.63972 -1.06313 -0.01693 H 0.27464 -1.57435 0.87364 H 0.26991 -1.56762 -0.91016 H 1.73008 -1.04992 -0.01505 C -1.38388 0.35218 -0.0017 H -1.73188 -0.18821 -0.88267 H -1.7269 -0.14759 0.90392 H -1.73058 1.38267 -0.0312 O 0.1426 2.35656 -1.18164 H 0.43277 2.86892 -1.94929 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 0.128377 0.353521 -0.001092 2 6 0 0.638606 1.063242 -1.245645 3 1 0 1.734104 1.007402 -1.207244 4 1 0 0.266515 0.489121 -2.103924 5 6 0 0.633242 1.065859 1.233624 6 1 0 0.286217 2.096323 1.205392 7 1 0 0.244297 0.549356 2.110856 8 1 0 1.723334 1.034987 1.233542 9 6 0 0.639720 -1.063125 -0.016928 10 1 0 0.274643 -1.574349 0.873642 11 1 0 0.269906 -1.567622 -0.910158 12 1 0 1.730082 -1.049918 -0.015051 13 6 0 -1.383879 0.352179 -0.001697 14 1 0 -1.731884 -0.188205 -0.882666 15 1 0 -1.726899 -0.147594 0.903917 16 1 0 -1.730575 1.382668 -0.031195 17 8 0 0.142599 2.356563 -1.181641 18 1 0 0.432774 2.868922 -1.949285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520838 0.000000 3 H 2.112042 1.097592 0.000000 4 H 2.111722 1.097593 1.796237 0.000000 5 C 1.512229 2.479276 2.678274 3.406808 0.000000 6 H 2.125530 2.683098 3.017108 3.679002 1.087695 7 H 2.124174 3.418429 3.665940 4.215269 1.089766 8 H 2.128992 2.706252 2.440966 3.682251 1.090529 9 C 1.506190 2.455847 2.627092 2.627604 2.469108 10 H 2.122083 3.403048 3.622920 3.622689 2.688657 11 H 2.130076 2.677674 2.977060 2.378083 3.415119 12 H 2.129623 2.677896 2.377794 2.978936 2.690494 13 C 1.512257 2.478601 3.406535 2.676175 2.470655 14 H 2.128664 2.705013 3.680747 2.437999 3.412504 15 H 2.124196 3.417946 4.215395 3.664180 2.674218 16 H 2.125030 2.681406 3.678032 3.013802 2.699586 17 O 2.325097 1.386650 2.086571 2.086457 2.782113 18 H 3.196147 1.948835 2.389423 2.390608 3.663623 6 7 8 9 10 6 H 0.000000 7 H 1.792967 0.000000 8 H 1.786766 1.786916 0.000000 9 C 3.406045 2.698874 2.672072 0.000000 10 H 3.685651 2.457996 3.006138 1.089838 0.000000 11 H 4.230876 3.689008 3.671713 1.090477 1.783819 12 H 3.670567 3.047083 2.430197 1.090444 1.784126 13 C 2.699689 2.674456 3.412743 2.469468 2.688573 14 H 3.694832 3.662030 4.232383 2.671983 3.005356 15 H 3.029635 2.414136 3.662138 2.699451 2.458194 16 H 2.471012 3.030332 3.694581 3.405937 3.685591 17 O 2.405468 3.757243 3.174649 3.646636 4.437758 18 H 3.251211 4.679814 3.893488 4.386094 5.266553 11 12 13 14 15 11 H 0.000000 12 H 1.789231 0.000000 13 C 2.691829 3.415085 0.000000 14 H 2.431195 3.671582 1.090518 0.000000 15 H 3.048701 3.689093 1.089758 1.787051 0.000000 16 H 3.671336 4.230116 1.087647 1.786798 1.793363 17 O 3.935624 3.935117 2.782078 3.174731 3.757044 18 H 4.559521 4.558681 3.664331 3.894797 4.680205 16 17 18 16 H 0.000000 17 O 2.404325 0.000000 18 H 3.250861 0.967466 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734837 2.7361764 2.7259374 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0321045015 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218025 A.U. after 14 cycles NFock= 14 Conv=0.20D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.87D+01 1.78D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.32D+00 1.57D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 8.92D-03 2.05D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.48D-05 6.28D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.01D-08 1.43D-05. 16 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 5.37D-12 2.72D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 2.61D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 289 with 57 vectors. Isotropic polarizability for W= 0.000000 51.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34190 -14.64137 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23888 -1.17385 -0.92220 -0.91706 Alpha occ. eigenvalues -- -0.90693 -0.79691 -0.73185 -0.69966 -0.69920 Alpha occ. eigenvalues -- -0.66105 -0.63919 -0.60273 -0.58961 -0.58421 Alpha occ. eigenvalues -- -0.57462 -0.57121 -0.57102 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06442 -0.06433 -0.05989 Alpha virt. eigenvalues -- -0.04477 -0.02453 -0.01984 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00463 0.00334 0.01530 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05272 0.06478 0.29044 0.29933 0.30278 Alpha virt. eigenvalues -- 0.32438 0.33192 0.37568 0.42036 0.42697 Alpha virt. eigenvalues -- 0.47071 0.52047 0.55410 0.55676 0.57981 Alpha virt. eigenvalues -- 0.62194 0.62452 0.63977 0.67187 0.67420 Alpha virt. eigenvalues -- 0.69168 0.70029 0.71262 0.72175 0.72899 Alpha virt. eigenvalues -- 0.73565 0.74560 0.75320 0.78065 0.78480 Alpha virt. eigenvalues -- 0.84835 0.89320 1.00389 1.04517 1.13617 Alpha virt. eigenvalues -- 1.16083 1.24961 1.27997 1.29350 1.31145 Alpha virt. eigenvalues -- 1.31247 1.41963 1.45002 1.56042 1.62161 Alpha virt. eigenvalues -- 1.62403 1.63670 1.64540 1.65724 1.67055 Alpha virt. eigenvalues -- 1.68245 1.70876 1.76668 1.79022 1.82902 Alpha virt. eigenvalues -- 1.82932 1.84634 1.86852 1.86987 1.88235 Alpha virt. eigenvalues -- 1.91250 1.91987 1.92640 1.92943 1.93526 Alpha virt. eigenvalues -- 1.97069 2.09943 2.11723 2.15820 2.21495 Alpha virt. eigenvalues -- 2.23434 2.23956 2.35183 2.37443 2.40707 Alpha virt. eigenvalues -- 2.43399 2.45110 2.46859 2.46954 2.47485 Alpha virt. eigenvalues -- 2.49901 2.50752 2.54047 2.63360 2.67345 Alpha virt. eigenvalues -- 2.68968 2.70139 2.71346 2.74378 2.74618 Alpha virt. eigenvalues -- 2.75408 2.83453 2.98223 3.04613 3.05600 Alpha virt. eigenvalues -- 3.07431 3.21436 3.22078 3.23073 3.24387 Alpha virt. eigenvalues -- 3.24904 3.28046 3.31202 3.32477 3.83881 Alpha virt. eigenvalues -- 4.00493 4.32690 4.33577 4.34322 4.34541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.878306 0.221574 -0.036459 -0.036525 0.228389 -0.027523 2 C 0.221574 4.703075 0.385480 0.385512 -0.038924 -0.005754 3 H -0.036459 0.385480 0.577852 -0.046741 -0.007928 -0.000190 4 H -0.036525 0.385512 -0.046741 0.577919 0.005104 0.000274 5 C 0.228389 -0.038924 -0.007928 0.005104 4.939446 0.390764 6 H -0.027523 -0.005754 -0.000190 0.000274 0.390764 0.467709 7 H -0.029398 0.003906 -0.000082 -0.000135 0.390354 -0.021773 8 H -0.029462 -0.002206 0.004088 -0.000080 0.387625 -0.021465 9 C 0.240339 -0.041669 -0.001164 -0.001179 -0.042136 0.003523 10 H -0.028188 0.003577 -0.000103 -0.000105 -0.003020 0.000018 11 H -0.028887 -0.003422 -0.000777 0.004551 0.004011 -0.000179 12 H -0.028921 -0.003436 0.004549 -0.000773 -0.003442 0.000013 13 C 0.228406 -0.038992 0.005100 -0.007956 -0.046412 -0.002390 14 H -0.029491 -0.002218 -0.000080 0.004109 0.003832 0.000030 15 H -0.029400 0.003907 -0.000136 -0.000082 -0.003538 -0.000409 16 H -0.027561 -0.005770 0.000276 -0.000195 -0.002399 0.002617 17 O -0.060072 0.251861 -0.035954 -0.035995 -0.002385 0.010279 18 H 0.004694 -0.019186 -0.002117 -0.002079 0.000177 -0.000243 7 8 9 10 11 12 1 N -0.029398 -0.029462 0.240339 -0.028188 -0.028887 -0.028921 2 C 0.003906 -0.002206 -0.041669 0.003577 -0.003422 -0.003436 3 H -0.000082 0.004088 -0.001164 -0.000103 -0.000777 0.004549 4 H -0.000135 -0.000080 -0.001179 -0.000105 0.004551 -0.000773 5 C 0.390354 0.387625 -0.042136 -0.003020 0.004011 -0.003442 6 H -0.021773 -0.021465 0.003523 0.000018 -0.000179 0.000013 7 H 0.505864 -0.024501 -0.003228 0.003153 0.000022 -0.000393 8 H -0.024501 0.510594 -0.002982 -0.000420 0.000014 0.003299 9 C -0.003228 -0.002982 4.919845 0.392238 0.388993 0.389011 10 H 0.003153 -0.000420 0.392238 0.493749 -0.022801 -0.022767 11 H 0.000022 0.000014 0.388993 -0.022801 0.502773 -0.023725 12 H -0.000393 0.003299 0.389011 -0.022767 -0.023725 0.502776 13 C -0.003548 0.003829 -0.042106 -0.003010 -0.003440 0.004011 14 H 0.000046 -0.000202 -0.002976 -0.000422 0.003293 0.000014 15 H 0.003272 0.000046 -0.003228 0.003155 -0.000391 0.000021 16 H -0.000408 0.000030 0.003524 0.000018 0.000012 -0.000180 17 O 0.000196 -0.000690 0.002134 -0.000078 0.000007 0.000006 18 H 0.000000 -0.000026 -0.000130 0.000004 -0.000003 -0.000003 13 14 15 16 17 18 1 N 0.228406 -0.029491 -0.029400 -0.027561 -0.060072 0.004694 2 C -0.038992 -0.002218 0.003907 -0.005770 0.251861 -0.019186 3 H 0.005100 -0.000080 -0.000136 0.000276 -0.035954 -0.002117 4 H -0.007956 0.004109 -0.000082 -0.000195 -0.035995 -0.002079 5 C -0.046412 0.003832 -0.003538 -0.002399 -0.002385 0.000177 6 H -0.002390 0.000030 -0.000409 0.002617 0.010279 -0.000243 7 H -0.003548 0.000046 0.003272 -0.000408 0.000196 0.000000 8 H 0.003829 -0.000202 0.000046 0.000030 -0.000690 -0.000026 9 C -0.042106 -0.002976 -0.003228 0.003524 0.002134 -0.000130 10 H -0.003010 -0.000422 0.003155 0.000018 -0.000078 0.000004 11 H -0.003440 0.003293 -0.000391 0.000012 0.000007 -0.000003 12 H 0.004011 0.000014 0.000021 -0.000180 0.000006 -0.000003 13 C 4.939508 0.387625 0.390371 0.390770 -0.002450 0.000178 14 H 0.387625 0.510635 -0.024491 -0.021471 -0.000690 -0.000026 15 H 0.390371 -0.024491 0.505789 -0.021736 0.000194 0.000000 16 H 0.390770 -0.021471 -0.021736 0.467664 0.010317 -0.000244 17 O -0.002450 -0.000690 0.000194 0.010317 8.082734 0.299678 18 H 0.000178 -0.000026 0.000000 -0.000244 0.299678 0.356660 Mulliken charges: 1 1 N -0.409822 2 C 0.202684 3 H 0.154384 4 H 0.154375 5 C -0.199516 6 H 0.204698 7 H 0.176655 8 H 0.172509 9 C -0.198809 10 H 0.185002 11 H 0.179950 12 H 0.179939 13 C -0.199497 14 H 0.172482 15 H 0.176656 16 H 0.204734 17 O -0.519091 18 H 0.362666 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.409822 2 C 0.511444 5 C 0.354345 9 C 0.346082 13 C 0.354376 17 O -0.156425 APT charges: 1 1 N -0.390732 2 C 0.662415 3 H -0.023516 4 H -0.023591 5 C 0.175541 6 H 0.080003 7 H 0.049462 8 H 0.044595 9 C 0.185933 10 H 0.057601 11 H 0.049399 12 H 0.049386 13 C 0.175568 14 H 0.044586 15 H 0.049503 16 H 0.080086 17 O -0.608633 18 H 0.342395 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.390732 2 C 0.615308 5 C 0.349601 9 C 0.342318 13 C 0.349742 17 O -0.266237 Electronic spatial extent (au): = 695.8001 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4231 Y= 1.9871 Z= -1.4865 Tot= 2.8607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6233 YY= -28.0048 ZZ= -26.2434 XY= 2.2162 XZ= -1.8219 YZ= -4.6994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3328 YY= 0.2857 ZZ= 2.0471 XY= 2.2162 XZ= -1.8219 YZ= -4.6994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9448 YYY= -52.2289 ZZZ= 7.6384 XYY= 2.1873 XXY= -20.3863 XXZ= 5.7100 XZZ= -0.0926 YZZ= -5.7402 YYZ= -9.5316 XYZ= -4.7066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.5972 YYYY= -320.7728 ZZZZ= -198.7450 XXXY= -10.0444 XXXZ= 3.2029 YYYX= 3.5274 YYYZ= -8.7408 ZZZX= -4.2178 ZZZY= 9.8043 XXYY= -92.6165 XXZZ= -69.0175 YYZZ= -52.4920 XXYZ= 13.2711 YYXZ= -12.1662 ZZXY= 11.4941 N-N= 2.860321045015D+02 E-N=-1.234277023867D+03 KE= 2.866396857481D+02 Exact polarizability: 49.630 -0.019 52.925 -0.588 -2.075 51.421 Approx polarizability: 67.348 -0.732 70.770 -1.098 -1.303 68.958 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 --- -121.4016 -8.7102 -4.6933 -3.5900 0.0005 0.0007 Low frequencies --- 0.0009 129.6299 217.1786 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 184.0568075 31.0616684 71.3176961 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 -- -121.4006 129.6296 217.1784 Red. masses -- 1.1416 1.7750 1.2484 Frc consts -- 0.0099 0.0176 0.0347 IR Inten -- 149.4325 0.1546 0.3103 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.01 0.03 0.01 0.02 -0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 0.10 0.03 0.06 -0.04 -0.01 -0.03 3 1 0.00 -0.05 0.01 0.10 0.22 0.23 -0.04 -0.10 -0.10 4 1 -0.01 0.04 -0.02 0.33 -0.07 0.03 -0.14 0.03 -0.02 5 6 -0.01 0.00 -0.01 0.03 -0.06 0.06 -0.03 0.04 -0.03 6 1 -0.03 0.00 0.00 0.26 0.02 -0.04 0.18 0.11 -0.21 7 1 0.00 -0.01 -0.01 -0.20 0.08 0.03 -0.25 0.23 -0.02 8 1 -0.01 0.02 -0.02 0.02 -0.30 0.20 -0.04 -0.18 0.11 9 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.03 0.01 0.02 10 1 0.01 0.01 0.01 0.10 0.04 0.06 0.34 0.12 0.21 11 1 0.00 -0.01 0.01 -0.22 -0.03 0.06 -0.25 -0.13 0.21 12 1 0.00 0.01 -0.01 -0.03 -0.06 -0.22 0.03 0.05 -0.35 13 6 -0.01 -0.01 -0.01 0.03 0.08 -0.02 -0.02 -0.06 0.00 14 1 -0.01 -0.03 0.01 0.03 0.32 -0.17 -0.01 0.16 -0.14 15 1 -0.01 0.00 0.00 -0.01 -0.15 -0.16 0.01 -0.31 -0.13 16 1 -0.01 -0.01 -0.02 0.07 0.09 0.23 -0.06 -0.06 0.28 17 8 0.07 0.03 0.05 -0.13 -0.05 -0.08 0.07 0.02 0.04 18 1 -0.81 -0.29 -0.50 -0.25 -0.09 -0.16 0.12 0.04 0.07 4 5 6 A A A Frequencies -- 270.9452 272.1229 290.6767 Red. masses -- 1.1430 1.0395 2.4157 Frc consts -- 0.0494 0.0454 0.1203 IR Inten -- 1.4842 0.5989 2.7749 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 0.04 2 6 -0.01 0.02 -0.01 -0.03 -0.01 -0.02 -0.01 0.00 0.02 3 1 -0.01 0.04 -0.03 -0.03 -0.05 -0.07 -0.02 -0.06 0.06 4 1 -0.02 0.04 -0.02 -0.08 -0.01 0.00 -0.01 -0.06 0.06 5 6 0.04 0.01 -0.03 0.01 0.02 -0.01 -0.09 -0.06 0.11 6 1 0.40 0.12 -0.26 0.15 0.06 -0.11 0.09 0.00 0.04 7 1 -0.30 0.28 -0.02 -0.14 0.13 0.00 -0.34 0.02 0.05 8 1 0.03 -0.38 0.17 0.00 -0.14 0.08 -0.10 -0.26 0.31 9 6 0.00 -0.02 0.02 0.01 0.01 0.00 0.06 0.06 -0.14 10 1 -0.09 -0.01 -0.01 -0.34 -0.13 -0.22 0.15 -0.09 -0.19 11 1 0.06 -0.01 -0.01 0.37 0.14 -0.22 0.06 0.15 -0.19 12 1 -0.01 -0.04 0.12 0.01 0.01 0.44 0.06 0.15 -0.19 13 6 0.01 -0.01 -0.04 0.00 -0.01 0.03 -0.03 -0.04 0.15 14 1 0.03 -0.30 0.13 -0.01 0.26 -0.13 -0.10 -0.26 0.31 15 1 -0.01 0.29 0.12 0.02 -0.29 -0.12 0.06 0.16 0.30 16 1 0.02 -0.01 -0.39 -0.02 -0.01 0.35 -0.07 -0.05 -0.06 17 8 -0.04 0.01 0.06 0.01 0.00 -0.01 0.09 0.03 -0.16 18 1 -0.07 0.05 0.07 -0.02 -0.02 -0.03 0.17 -0.10 -0.22 7 8 9 A A A Frequencies -- 361.1260 388.8145 440.5228 Red. masses -- 2.2438 2.8990 2.5001 Frc consts -- 0.1724 0.2582 0.2859 IR Inten -- 0.0970 4.3494 0.5909 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 -0.02 0.05 0.01 -0.08 0.04 0.11 2 6 0.13 0.05 0.08 -0.03 0.11 -0.02 -0.05 -0.08 0.13 3 1 0.12 0.13 0.31 -0.03 0.08 0.00 -0.05 -0.13 0.15 4 1 0.36 0.04 -0.02 -0.03 0.08 0.00 -0.04 -0.12 0.15 5 6 0.00 0.14 -0.09 0.13 -0.13 0.05 0.16 0.06 0.03 6 1 -0.05 0.12 -0.24 0.23 -0.08 0.24 0.26 0.10 0.03 7 1 0.07 0.26 0.00 0.20 -0.22 0.02 0.30 0.14 0.14 8 1 0.01 0.21 -0.14 0.13 -0.24 -0.09 0.15 -0.05 -0.21 9 6 -0.14 -0.05 -0.08 -0.10 0.02 0.15 0.02 0.10 -0.09 10 1 -0.22 -0.08 -0.13 -0.18 0.18 0.20 0.14 -0.11 -0.17 11 1 -0.20 0.08 -0.13 -0.10 -0.07 0.20 0.04 0.22 -0.17 12 1 -0.13 -0.20 -0.07 -0.10 -0.07 0.20 0.02 0.22 -0.17 13 6 -0.01 -0.15 0.09 -0.02 -0.18 -0.05 -0.11 -0.03 -0.13 14 1 -0.02 -0.21 0.14 0.15 -0.23 -0.08 0.14 -0.05 -0.22 15 1 0.15 -0.19 0.13 0.02 -0.28 -0.09 -0.28 -0.06 -0.21 16 1 -0.16 -0.20 0.12 -0.23 -0.25 -0.04 -0.16 -0.05 -0.22 17 8 0.02 0.01 0.01 0.02 0.15 -0.13 0.02 -0.07 0.01 18 1 0.06 0.02 0.03 0.09 0.05 -0.18 0.07 -0.15 -0.02 10 11 12 A A A Frequencies -- 448.6102 552.2698 738.2747 Red. masses -- 2.2787 3.4447 3.6961 Frc consts -- 0.2702 0.6190 1.1870 IR Inten -- 0.0054 14.4929 11.5879 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.04 0.07 0.01 0.16 -0.10 -0.01 0.01 0.01 2 6 -0.08 -0.03 -0.05 0.10 -0.07 -0.12 -0.13 -0.05 0.24 3 1 -0.07 -0.09 -0.35 0.11 -0.08 -0.12 -0.13 -0.09 0.24 4 1 -0.35 -0.06 0.09 0.10 -0.08 -0.12 -0.11 -0.08 0.25 5 6 -0.02 0.09 0.15 -0.01 -0.06 0.02 -0.09 -0.12 -0.22 6 1 -0.12 0.06 0.09 0.08 -0.02 0.27 -0.07 -0.12 -0.22 7 1 -0.10 0.06 0.10 -0.12 -0.25 -0.14 -0.07 -0.08 -0.19 8 1 -0.02 0.18 0.28 -0.01 -0.18 0.11 -0.09 -0.11 -0.22 9 6 -0.11 -0.04 -0.07 -0.10 0.27 0.00 -0.06 0.15 0.01 10 1 -0.17 -0.06 -0.11 -0.13 0.32 0.02 -0.08 0.19 0.02 11 1 -0.30 0.15 -0.09 -0.08 0.20 0.04 -0.06 0.13 0.02 12 1 -0.11 -0.29 -0.16 -0.10 0.20 0.03 -0.06 0.13 0.02 13 6 0.16 -0.04 -0.07 0.01 -0.05 0.03 0.27 0.00 0.00 14 1 0.31 -0.08 -0.10 0.00 -0.18 0.11 0.26 0.02 0.00 15 1 0.07 -0.07 -0.12 0.27 -0.12 0.10 0.22 0.02 -0.02 16 1 0.06 -0.08 -0.13 -0.23 -0.13 0.07 0.26 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.00 -0.19 0.10 0.00 0.03 -0.01 18 1 -0.06 -0.02 -0.04 -0.16 0.08 0.22 0.20 -0.29 -0.15 13 14 15 A A A Frequencies -- 885.4636 925.3957 974.8935 Red. masses -- 2.5964 2.8115 2.4549 Frc consts -- 1.1994 1.4185 1.3747 IR Inten -- 66.4959 19.0133 6.4746 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 -0.12 0.19 0.20 0.07 0.12 -0.11 0.19 0.07 2 6 0.08 0.07 -0.18 0.07 0.02 0.04 0.01 0.02 -0.03 3 1 0.08 0.05 -0.09 0.09 0.03 -0.38 0.01 -0.04 0.03 4 1 0.03 0.03 -0.12 -0.27 -0.09 0.27 -0.01 -0.04 0.02 5 6 -0.05 -0.07 -0.04 -0.04 -0.10 -0.17 -0.07 0.01 -0.08 6 1 -0.03 -0.07 -0.25 -0.13 -0.14 -0.18 0.19 0.11 0.32 7 1 0.13 0.18 0.19 -0.12 -0.06 -0.19 0.04 -0.16 -0.13 8 1 -0.05 -0.02 -0.22 -0.03 0.06 0.09 -0.08 -0.27 -0.24 9 6 -0.06 0.10 0.05 0.05 0.02 0.03 0.05 -0.19 0.03 10 1 0.14 -0.26 -0.08 -0.09 -0.03 -0.05 0.14 -0.36 -0.03 11 1 -0.03 0.28 -0.07 -0.20 0.29 -0.02 0.05 0.01 -0.08 12 1 -0.07 0.27 -0.10 0.06 -0.34 -0.07 0.05 0.01 -0.08 13 6 0.08 -0.03 0.04 -0.20 0.02 0.03 0.09 0.07 0.02 14 1 0.20 0.07 -0.07 0.09 -0.04 -0.05 0.35 -0.12 0.03 15 1 -0.29 0.03 -0.06 -0.22 -0.06 -0.02 0.17 -0.11 -0.05 16 1 0.25 0.03 -0.08 -0.25 0.00 -0.06 -0.38 -0.09 -0.02 17 8 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.04 0.00 18 1 -0.19 0.31 0.13 -0.03 -0.01 -0.02 -0.10 0.14 0.08 16 17 18 A A A Frequencies -- 1068.1391 1078.8020 1117.3585 Red. masses -- 1.2517 1.1960 1.5297 Frc consts -- 0.8414 0.8201 1.1252 IR Inten -- 1.6245 0.3253 40.2474 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.04 0.01 2 6 -0.08 -0.03 -0.05 0.02 0.01 0.01 -0.04 0.10 0.01 3 1 -0.10 0.06 0.39 0.03 -0.02 -0.11 -0.04 0.00 0.08 4 1 0.32 0.01 -0.26 -0.08 -0.01 0.07 -0.05 0.00 0.07 5 6 0.03 0.04 -0.04 -0.07 0.04 0.01 -0.03 -0.03 0.02 6 1 -0.02 0.03 0.24 0.23 0.14 0.23 0.04 -0.01 -0.12 7 1 -0.15 -0.22 -0.28 0.18 -0.05 0.07 0.11 0.16 0.20 8 1 0.02 -0.04 0.21 -0.08 -0.27 -0.33 -0.03 0.00 -0.18 9 6 0.04 0.01 0.02 0.05 0.02 0.03 0.06 -0.01 -0.10 10 1 -0.10 -0.04 -0.06 -0.12 -0.04 -0.08 -0.24 0.53 0.08 11 1 -0.14 0.20 -0.01 -0.20 0.27 0.00 -0.05 -0.34 0.14 12 1 0.04 -0.24 -0.06 0.06 -0.32 -0.08 0.06 -0.30 0.21 13 6 -0.01 -0.04 0.05 0.00 -0.06 -0.05 0.01 -0.02 0.05 14 1 0.16 0.11 -0.10 -0.42 0.09 0.03 0.16 0.07 -0.06 15 1 -0.38 0.03 -0.05 0.10 0.14 0.10 -0.27 0.02 -0.04 16 1 0.21 0.03 -0.12 0.33 0.06 0.12 0.09 0.01 -0.09 17 8 0.02 0.01 0.01 -0.01 0.00 0.00 0.04 -0.09 -0.02 18 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.14 0.19 0.11 19 20 21 A A A Frequencies -- 1170.1133 1173.9239 1213.6335 Red. masses -- 1.3817 3.0981 1.1856 Frc consts -- 1.1146 2.5155 1.0289 IR Inten -- 2.4781 39.6934 52.6908 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 -0.01 0.02 -0.03 -0.01 -0.02 0.03 0.02 2 6 0.09 0.03 0.06 -0.12 0.29 0.04 -0.02 -0.01 0.04 3 1 0.10 -0.20 -0.28 -0.11 0.38 -0.03 -0.04 -0.20 0.18 4 1 -0.29 0.13 0.16 -0.13 0.38 -0.03 -0.04 -0.19 0.17 5 6 0.01 0.07 -0.04 0.05 0.01 -0.02 0.06 -0.01 -0.02 6 1 0.04 0.09 0.32 -0.10 -0.04 0.05 -0.14 -0.08 -0.06 7 1 -0.09 -0.23 -0.26 -0.12 -0.04 -0.13 -0.14 -0.02 -0.12 8 1 0.01 -0.12 0.12 0.05 0.08 0.22 0.06 0.14 0.23 9 6 -0.06 -0.02 -0.03 -0.04 -0.02 0.07 0.00 -0.01 0.01 10 1 0.11 0.04 0.07 0.12 -0.29 -0.02 0.02 -0.05 0.00 11 1 0.16 -0.23 -0.01 0.04 0.18 -0.08 0.00 0.03 -0.01 12 1 -0.06 0.26 0.07 -0.04 0.16 -0.12 0.00 0.02 -0.02 13 6 0.01 -0.07 0.05 0.00 -0.01 -0.05 0.01 -0.03 -0.06 14 1 0.05 0.14 -0.09 -0.23 -0.02 0.04 -0.28 0.02 0.03 15 1 -0.35 0.07 -0.01 0.15 0.07 0.05 0.15 0.09 0.06 16 1 0.31 0.03 -0.10 0.02 0.00 0.11 0.13 0.01 0.11 17 8 -0.03 -0.01 -0.02 0.09 -0.22 -0.02 0.03 0.00 -0.04 18 1 -0.01 0.00 0.00 0.14 -0.31 -0.04 -0.36 0.61 0.23 22 23 24 A A A Frequencies -- 1242.8050 1290.0402 1310.3257 Red. masses -- 1.3313 1.9592 2.0100 Frc consts -- 1.2115 1.9210 2.0333 IR Inten -- 1.3269 27.8266 14.5147 Atom AN X Y Z X Y Z X Y Z 1 7 0.08 0.03 0.05 -0.06 0.20 -0.01 -0.10 -0.03 0.18 2 6 -0.06 -0.02 -0.04 0.03 -0.02 -0.04 0.04 0.01 -0.08 3 1 -0.04 0.58 -0.05 0.04 0.00 -0.07 0.04 0.05 -0.02 4 1 0.22 -0.52 0.16 0.04 0.00 -0.06 -0.02 0.02 -0.06 5 6 -0.04 0.01 -0.02 0.04 -0.10 0.01 0.05 0.02 -0.07 6 1 0.09 0.06 0.11 -0.12 -0.16 -0.30 -0.16 -0.04 0.20 7 1 0.07 -0.04 0.00 -0.12 0.26 0.15 -0.15 -0.08 -0.22 8 1 -0.04 -0.10 -0.09 0.05 0.33 0.07 0.05 0.00 0.30 9 6 -0.06 -0.02 -0.04 0.01 -0.07 0.02 0.05 0.02 -0.09 10 1 0.12 0.04 0.07 0.02 -0.08 0.01 -0.12 0.32 0.02 11 1 0.17 -0.23 -0.02 0.00 0.07 -0.05 -0.14 -0.23 0.13 12 1 -0.07 0.27 0.09 0.01 0.07 -0.05 0.05 -0.17 0.25 13 6 -0.02 -0.03 -0.02 0.02 -0.11 0.00 0.03 0.01 -0.09 14 1 -0.13 0.04 -0.02 -0.23 0.23 -0.10 -0.26 -0.12 0.11 15 1 0.01 0.07 0.05 -0.21 0.23 0.10 0.26 0.07 0.04 16 1 0.15 0.02 0.04 0.36 0.01 0.00 -0.09 -0.02 0.24 17 8 0.04 0.01 0.02 -0.03 0.01 0.04 -0.02 0.02 0.03 18 1 0.00 0.00 0.00 0.21 -0.36 -0.13 0.18 -0.31 -0.12 25 26 27 A A A Frequencies -- 1334.9963 1445.7263 1451.8330 Red. masses -- 1.4944 1.1391 1.1527 Frc consts -- 1.5692 1.4027 1.4315 IR Inten -- 3.9694 6.4663 5.8427 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.05 0.08 0.03 0.01 0.02 0.01 -0.02 0.00 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.03 3 1 -0.06 -0.47 0.36 0.00 -0.02 0.02 0.01 0.13 -0.14 4 1 0.05 0.47 -0.37 0.01 0.02 -0.01 0.05 0.14 -0.11 5 6 -0.05 -0.01 -0.02 0.01 0.04 0.06 -0.01 -0.01 -0.02 6 1 0.14 0.05 0.02 -0.14 -0.04 -0.40 0.08 0.03 0.16 7 1 0.14 0.01 0.09 -0.11 -0.33 -0.22 0.08 0.11 0.09 8 1 -0.05 -0.04 -0.08 0.00 -0.20 -0.30 -0.01 0.07 0.13 9 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.03 -0.09 0.00 10 1 0.19 0.07 0.11 0.01 0.00 0.01 -0.25 0.41 0.16 11 1 0.15 -0.13 -0.05 0.02 -0.02 0.00 -0.23 0.40 -0.16 12 1 -0.05 0.16 0.11 0.00 0.02 0.01 0.01 0.49 0.00 13 6 -0.04 -0.02 -0.04 0.07 -0.01 -0.01 0.03 0.00 0.00 14 1 -0.10 -0.01 -0.01 -0.34 0.09 0.09 -0.14 0.02 0.05 15 1 0.12 0.08 0.07 -0.38 0.16 -0.08 -0.15 0.03 -0.05 16 1 0.09 0.03 0.12 -0.40 -0.16 0.07 -0.18 -0.07 0.01 17 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.09 0.03 28 29 30 A A A Frequencies -- 1455.2371 1482.9170 1497.0846 Red. masses -- 1.2143 1.0455 1.0449 Frc consts -- 1.5151 1.3546 1.3798 IR Inten -- 3.0580 0.0046 3.9642 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.02 0.04 0.01 0.00 0.00 -0.01 0.01 0.01 2 6 -0.01 -0.07 0.06 0.00 0.00 0.00 0.01 -0.01 -0.01 3 1 0.02 0.35 -0.36 0.00 0.00 0.00 0.01 0.05 0.04 4 1 0.12 0.38 -0.30 0.00 0.00 0.00 -0.06 0.02 0.00 5 6 0.02 0.02 0.04 0.03 -0.02 0.01 0.01 0.01 -0.01 6 1 -0.12 -0.04 -0.26 -0.03 -0.03 0.21 -0.24 -0.07 0.01 7 1 -0.15 -0.20 -0.17 -0.40 0.19 -0.06 0.04 0.07 0.05 8 1 0.01 -0.09 -0.21 0.02 0.14 -0.35 0.00 -0.23 0.02 9 6 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.04 10 1 -0.02 0.04 0.01 0.28 0.10 0.17 -0.18 0.29 0.12 11 1 -0.06 -0.01 0.02 0.06 0.17 -0.14 0.51 0.03 -0.21 12 1 0.01 0.02 0.06 -0.01 -0.15 0.17 -0.01 -0.15 -0.53 13 6 -0.05 -0.01 0.00 0.01 0.03 0.01 -0.01 0.01 -0.02 14 1 0.20 -0.02 -0.09 -0.21 -0.21 0.23 0.09 -0.20 0.08 15 1 0.27 -0.04 0.09 -0.09 -0.36 -0.24 -0.09 0.02 -0.03 16 1 0.27 0.09 -0.02 0.15 0.07 -0.14 0.10 0.05 0.22 17 8 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.15 0.05 0.00 0.00 0.00 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1501.7979 1507.9758 1513.3818 Red. masses -- 1.0395 1.1069 1.1620 Frc consts -- 1.3813 1.4830 1.5681 IR Inten -- 0.4515 17.7899 21.4956 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 2 6 0.00 0.00 0.00 -0.01 -0.03 0.04 0.01 -0.07 0.03 3 1 -0.01 0.00 0.01 0.00 0.10 -0.22 0.02 0.33 -0.04 4 1 0.00 0.01 -0.01 0.13 0.14 -0.14 -0.13 0.28 -0.13 5 6 0.02 0.02 -0.02 0.01 -0.03 -0.02 -0.03 -0.01 -0.04 6 1 -0.43 -0.13 0.08 0.01 -0.01 0.40 0.15 0.04 -0.04 7 1 0.11 0.18 0.13 -0.25 0.33 0.07 0.34 -0.03 0.12 8 1 0.00 -0.42 0.08 0.01 0.15 -0.15 -0.02 0.06 0.38 9 6 -0.01 0.00 -0.01 -0.02 0.04 0.00 -0.01 0.04 0.00 10 1 0.18 0.07 0.11 0.07 -0.11 -0.05 0.10 -0.16 -0.06 11 1 0.04 0.12 -0.09 0.13 -0.15 0.04 0.13 -0.18 0.06 12 1 0.00 -0.11 0.10 -0.01 -0.20 -0.04 -0.01 -0.23 -0.02 13 6 0.00 -0.01 0.03 0.03 -0.02 -0.01 0.05 0.01 0.01 14 1 -0.14 0.38 -0.16 0.06 0.16 -0.12 -0.33 -0.05 0.19 15 1 0.23 -0.05 0.08 -0.13 0.37 0.14 -0.20 -0.22 -0.21 16 1 -0.14 -0.07 -0.42 -0.33 -0.13 0.20 -0.03 -0.02 -0.15 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 18 1 0.00 0.00 0.00 -0.06 0.10 0.03 -0.05 0.10 0.03 34 35 36 A A A Frequencies -- 1518.3414 1536.7122 1552.3260 Red. masses -- 1.0540 1.0579 1.0928 Frc consts -- 1.4316 1.4719 1.5515 IR Inten -- 35.7686 51.5113 14.3941 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.01 -0.02 -0.01 -0.03 0.03 -0.01 0.00 0.02 2 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.04 0.06 0.04 3 1 0.00 0.05 -0.04 0.01 0.09 0.15 -0.03 -0.40 -0.50 4 1 -0.01 -0.06 0.04 -0.17 0.02 0.04 0.61 -0.18 -0.12 5 6 -0.01 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.01 6 1 0.16 0.05 -0.16 0.36 0.11 -0.05 0.11 0.04 -0.07 7 1 0.17 -0.17 -0.02 -0.15 -0.18 -0.16 0.09 -0.09 -0.02 8 1 0.00 0.09 0.18 0.00 0.37 -0.09 -0.01 0.07 0.12 9 6 -0.03 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 10 1 0.46 0.17 0.28 -0.11 0.19 0.07 -0.03 0.05 0.02 11 1 0.08 0.34 -0.24 0.26 0.01 -0.11 0.14 -0.03 -0.03 12 1 -0.01 -0.31 0.28 0.00 -0.09 -0.26 0.00 -0.08 -0.12 13 6 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.01 0.01 14 1 0.19 -0.02 -0.07 -0.10 0.33 -0.16 -0.13 0.03 0.05 15 1 -0.04 0.22 0.10 0.26 -0.03 0.10 0.03 -0.12 -0.06 16 1 -0.05 -0.02 0.23 -0.13 -0.06 -0.35 0.00 0.00 -0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 37 38 39 A A A Frequencies -- 3030.2218 3086.0364 3088.1409 Red. masses -- 1.0542 1.1121 1.0310 Frc consts -- 5.7034 6.2401 5.7931 IR Inten -- 19.7251 12.1229 0.8513 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 0.03 0.04 -0.08 -0.03 -0.05 0.00 0.00 0.00 3 1 0.70 -0.02 0.04 0.69 -0.03 0.02 0.03 0.00 0.00 4 1 -0.26 -0.36 -0.55 0.24 0.36 0.55 -0.01 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.00 -0.01 0.00 0.02 -0.05 0.00 0.03 -0.08 0.00 7 1 0.01 0.01 -0.01 0.02 0.03 -0.05 0.04 0.06 -0.09 8 1 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 10 1 0.01 0.01 -0.02 0.00 0.00 0.00 -0.18 -0.24 0.43 11 1 0.01 0.01 0.03 -0.01 -0.01 -0.02 -0.20 -0.26 -0.47 12 1 -0.03 0.00 0.00 -0.02 0.00 0.00 0.57 0.02 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.01 0.02 -0.02 -0.04 -0.07 0.04 0.07 0.11 15 1 0.00 0.01 -0.01 -0.02 -0.03 0.05 0.03 0.05 -0.10 16 1 0.00 -0.01 0.00 -0.02 0.05 0.00 0.03 -0.08 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3093.8653 3098.6765 3186.1980 Red. masses -- 1.0328 1.0327 1.1090 Frc consts -- 5.8247 5.8421 6.6330 IR Inten -- 3.6877 1.7099 0.0466 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.11 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 4 1 0.04 0.06 0.09 -0.01 -0.02 -0.03 0.00 0.00 0.01 5 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 0.03 0.01 -0.02 6 1 -0.11 0.32 -0.01 -0.10 0.30 -0.01 -0.01 0.04 0.00 7 1 -0.16 -0.20 0.34 -0.15 -0.19 0.32 -0.10 -0.13 0.22 8 1 0.45 -0.01 -0.01 0.44 -0.01 -0.01 -0.27 0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 -0.02 -0.04 10 1 0.00 0.00 0.00 -0.05 -0.07 0.12 -0.02 -0.01 0.01 11 1 -0.01 -0.01 -0.01 -0.06 -0.08 -0.14 0.20 0.27 0.49 12 1 -0.02 0.00 0.00 0.17 0.00 0.00 0.58 0.01 -0.01 13 6 -0.03 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.04 14 1 0.14 0.22 0.36 -0.14 -0.22 -0.36 -0.08 -0.14 -0.22 15 1 0.13 0.19 -0.35 -0.12 -0.18 0.34 0.09 0.13 -0.23 16 1 0.10 -0.31 0.01 -0.10 0.31 -0.01 0.01 -0.04 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3189.1861 3189.4342 3193.6019 Red. masses -- 1.1091 1.1087 1.1081 Frc consts -- 6.6461 6.6450 6.6587 IR Inten -- 0.3323 1.2563 0.8463 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 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 5 6 -0.05 -0.01 0.03 0.03 0.01 -0.02 0.04 0.01 -0.02 6 1 0.01 -0.06 0.01 -0.01 0.03 0.00 -0.02 0.07 -0.01 7 1 0.16 0.22 -0.36 -0.10 -0.14 0.23 -0.12 -0.17 0.28 8 1 0.46 -0.02 0.00 -0.30 0.01 0.00 -0.35 0.02 0.00 9 6 0.02 0.01 -0.06 0.05 0.02 0.01 0.03 0.01 -0.06 10 1 -0.20 -0.26 0.47 -0.05 -0.07 0.14 -0.20 -0.27 0.48 11 1 0.13 0.16 0.29 -0.10 -0.13 -0.25 0.10 0.12 0.21 12 1 -0.16 0.00 -0.01 -0.45 -0.01 0.00 -0.28 -0.01 -0.01 13 6 0.00 0.00 0.03 0.00 0.01 0.07 0.00 -0.01 -0.05 14 1 -0.06 -0.11 -0.17 -0.16 -0.26 -0.41 0.11 0.18 0.28 15 1 0.06 0.10 -0.18 0.15 0.23 -0.40 -0.11 -0.16 0.29 16 1 0.01 -0.03 0.01 0.02 -0.06 0.01 -0.02 0.07 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3214.1537 3217.6536 3826.1245 Red. masses -- 1.1084 1.1079 1.0672 Frc consts -- 6.7462 6.7579 9.2048 IR Inten -- 0.0089 1.2485 140.9385 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 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.07 0.02 0.02 -0.06 0.02 0.00 0.00 0.00 6 1 -0.22 0.63 -0.02 -0.18 0.53 -0.02 0.00 0.00 0.00 7 1 0.11 0.14 -0.24 0.10 0.12 -0.21 0.00 0.00 0.00 8 1 -0.21 0.00 0.01 -0.16 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.06 -0.01 0.00 -0.07 0.01 0.00 0.00 0.00 14 1 -0.05 -0.08 -0.15 0.06 0.09 0.16 0.00 0.00 0.00 15 1 -0.07 -0.11 0.21 0.09 0.13 -0.26 0.00 0.00 0.00 16 1 0.18 -0.54 0.01 -0.21 0.64 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.54 0.79 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 394.60974 659.58510 662.06260 X 0.01301 -0.57028 0.82135 Y 0.85627 0.43054 0.28537 Z -0.51636 0.69958 0.49392 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21949 0.13132 0.13082 Rotational constants (GHZ): 4.57348 2.73618 2.72594 1 imaginary frequencies ignored. Zero-point vibrational energy 441258.7 (Joules/Mol) 105.46335 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.51 312.47 389.83 391.52 418.22 (Kelvin) 519.58 559.42 633.81 645.45 794.59 1062.21 1273.98 1331.44 1402.65 1536.81 1552.15 1607.63 1683.53 1689.01 1746.15 1788.12 1856.08 1885.26 1920.76 2080.08 2088.86 2093.76 2133.58 2153.97 2160.75 2169.64 2177.42 2184.55 2210.98 2233.45 4359.81 4440.11 4443.14 4451.38 4458.30 4584.22 4588.52 4588.88 4594.88 4624.44 4629.48 5504.93 Zero-point correction= 0.168067 (Hartree/Particle) Thermal correction to Energy= 0.175332 Thermal correction to Enthalpy= 0.176276 Thermal correction to Gibbs Free Energy= 0.137727 Sum of electronic and zero-point Energies= -289.225151 Sum of electronic and thermal Energies= -289.217886 Sum of electronic and thermal Enthalpies= -289.216942 Sum of electronic and thermal Free Energies= -289.255491 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.022 26.882 81.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.646 Vibrational 108.245 20.921 15.079 Vibration 1 0.612 1.924 2.952 Vibration 2 0.646 1.815 1.982 Vibration 3 0.675 1.727 1.590 Vibration 4 0.675 1.725 1.583 Vibration 5 0.687 1.691 1.470 Vibration 6 0.735 1.552 1.117 Vibration 7 0.757 1.494 1.005 Vibration 8 0.800 1.382 0.825 Vibration 9 0.808 1.364 0.800 Vibration 10 0.908 1.135 0.539 Q Log10(Q) Ln(Q) Total Bot 0.446660D-63 -63.350023 -145.868818 Total V=0 0.901691D+14 13.955058 32.132708 Vib (Bot) 0.894290D-76 -76.048522 -175.108192 Vib (Bot) 1 0.157282D+01 0.196679 0.452871 Vib (Bot) 2 0.911861D+00 -0.040072 -0.092268 Vib (Bot) 3 0.712942D+00 -0.146946 -0.338355 Vib (Bot) 4 0.709429D+00 -0.149091 -0.343295 Vib (Bot) 5 0.657647D+00 -0.182007 -0.419087 Vib (Bot) 6 0.507172D+00 -0.294845 -0.678905 Vib (Bot) 7 0.462131D+00 -0.335235 -0.771907 Vib (Bot) 8 0.392259D+00 -0.406427 -0.935832 Vib (Bot) 9 0.382694D+00 -0.417148 -0.960519 Vib (Bot) 10 0.283540D+00 -0.547386 -1.260403 Vib (V=0) 0.180534D+02 1.256559 2.893334 Vib (V=0) 1 0.215038D+01 0.332516 0.765646 Vib (V=0) 2 0.153995D+01 0.187506 0.431748 Vib (V=0) 3 0.137080D+01 0.136973 0.315392 Vib (V=0) 4 0.136792D+01 0.136061 0.313293 Vib (V=0) 5 0.132614D+01 0.122588 0.282269 Vib (V=0) 6 0.121220D+01 0.083573 0.192434 Vib (V=0) 7 0.118086D+01 0.072197 0.166240 Vib (V=0) 8 0.113551D+01 0.055189 0.127078 Vib (V=0) 9 0.112965D+01 0.052943 0.121905 Vib (V=0) 10 0.107480D+01 0.031328 0.072134 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148599D+06 5.172015 11.909005 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000022823 -0.000075617 0.000001622 2 6 0.000033060 0.000006483 -0.000029695 3 1 -0.000014458 0.000017305 0.000013900 4 1 0.000008769 0.000012641 -0.000003079 5 6 0.000000566 0.000030243 -0.000000546 6 1 0.000015991 0.000000589 -0.000003872 7 1 0.000006964 0.000001574 0.000022162 8 1 -0.000011863 -0.000002697 -0.000023777 9 6 -0.000020682 -0.000007317 -0.000006286 10 1 0.000010456 0.000035701 0.000013973 11 1 0.000004628 0.000022818 -0.000015116 12 1 0.000019341 -0.000049713 0.000005437 13 6 0.000087841 -0.000020880 -0.000020363 14 1 -0.000025920 0.000000294 0.000008602 15 1 -0.000056849 0.000021034 0.000005811 16 1 -0.000087204 -0.000004613 0.000023944 17 8 -0.000001729 0.000016601 0.000013479 18 1 0.000008267 -0.000004447 -0.000006196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087841 RMS 0.000026943 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 --- -0.00084 0.00104 0.00293 0.00303 0.00391 Eigenvalues --- 0.00923 0.01113 0.01579 0.01698 0.01702 Eigenvalues --- 0.04156 0.05345 0.06263 0.06374 0.06640 Eigenvalues --- 0.06762 0.06788 0.07168 0.07793 0.07893 Eigenvalues --- 0.10787 0.10985 0.11092 0.11526 0.12002 Eigenvalues --- 0.12372 0.13716 0.13965 0.19496 0.19744 Eigenvalues --- 0.22168 0.28335 0.40847 0.42382 0.43523 Eigenvalues --- 0.57684 0.62488 0.65732 0.67308 0.77689 Eigenvalues --- 0.80866 0.81685 0.87873 0.90991 0.91103 Eigenvalues --- 0.93322 0.94338 1.11809 Eigenvalue 1 is -8.39D-04 should be greater than 0.000000 Eigenvector: X18 Z18 Y18 X17 Z17 1 0.75977 0.46683 0.26876 -0.22669 -0.13893 Y4 Y3 Y17 X2 X3 1 -0.12439 0.10413 -0.08009 -0.05967 -0.05560 Angle between quadratic step and forces= 66.78 degrees. Linear search not attempted -- first point. TrRot= -0.000024 -0.000028 -0.000034 0.000013 0.000017 0.000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.24260 0.00002 0.00000 0.00003 -0.00001 0.24259 Y1 0.66806 -0.00008 0.00000 -0.00012 -0.00014 0.66792 Z1 -0.00206 0.00000 0.00000 -0.00004 -0.00008 -0.00214 X2 1.20679 0.00003 0.00000 0.00047 0.00036 1.20715 Y2 2.00924 0.00001 0.00000 0.00041 0.00042 2.00965 Z2 -2.35393 -0.00003 0.00000 0.00023 0.00017 -2.35375 X3 3.27698 -0.00001 0.00000 0.00044 0.00032 3.27731 Y3 1.90371 0.00002 0.00000 0.00169 0.00175 1.90546 Z3 -2.28136 0.00001 0.00000 0.00166 0.00157 -2.27979 X4 0.50364 0.00001 0.00000 0.00206 0.00194 0.50558 Y4 0.92430 0.00001 0.00000 0.00019 0.00017 0.92448 Z4 -3.97584 0.00000 0.00000 -0.00027 -0.00031 -3.97615 X5 1.19665 0.00000 0.00000 0.00042 0.00039 1.19704 Y5 2.01418 0.00003 0.00000 0.00026 0.00026 2.01444 Z5 2.33121 0.00000 0.00000 -0.00033 -0.00039 2.33082 X6 0.54087 0.00002 0.00000 0.00133 0.00124 0.54211 Y6 3.96148 0.00000 0.00000 0.00053 0.00051 3.96199 Z6 2.27786 0.00000 0.00000 -0.00108 -0.00112 2.27674 X7 0.46165 0.00001 0.00000 0.00046 0.00048 0.46213 Y7 1.03813 0.00000 0.00000 0.00119 0.00117 1.03930 Z7 3.98894 0.00002 0.00000 0.00028 0.00024 3.98918 X8 3.25663 -0.00001 0.00000 0.00037 0.00034 3.25697 Y8 1.95584 0.00000 0.00000 -0.00056 -0.00051 1.95534 Z8 2.33106 -0.00002 0.00000 -0.00091 -0.00100 2.33006 X9 1.20890 -0.00002 0.00000 -0.00044 -0.00042 1.20848 Y9 -2.00902 -0.00001 0.00000 -0.00028 -0.00027 -2.00929 Z9 -0.03199 -0.00001 0.00000 0.00001 -0.00004 -0.03203 X10 0.51900 0.00001 0.00000 -0.00020 -0.00012 0.51888 Y10 -2.97509 0.00004 0.00000 0.00067 0.00065 -2.97443 Z10 1.65094 0.00001 0.00000 0.00062 0.00058 1.65152 X11 0.51005 0.00000 0.00000 -0.00132 -0.00130 0.50875 Y11 -2.96238 0.00002 0.00000 -0.00007 -0.00008 -2.96246 Z11 -1.71995 -0.00002 0.00000 0.00027 0.00023 -1.71972 X12 3.26938 0.00002 0.00000 -0.00036 -0.00033 3.26905 Y12 -1.98406 -0.00005 0.00000 -0.00159 -0.00153 -1.98559 Z12 -0.02844 0.00001 0.00000 -0.00056 -0.00065 -0.02909 X13 -2.61515 0.00009 0.00000 -0.00005 -0.00009 -2.61524 Y13 0.66552 -0.00002 0.00000 -0.00048 -0.00058 0.66494 Z13 -0.00321 -0.00002 0.00000 -0.00004 -0.00003 -0.00324 X14 -3.27279 -0.00003 0.00000 -0.00018 -0.00022 -3.27301 Y14 -0.35566 0.00000 0.00000 -0.00035 -0.00046 -0.35612 Z14 -1.66800 0.00001 0.00000 -0.00008 -0.00006 -1.66806 X15 -3.26337 -0.00006 0.00000 -0.00048 -0.00047 -3.26384 Y15 -0.27891 0.00002 0.00000 -0.00071 -0.00083 -0.27974 Z15 1.70816 0.00001 0.00000 -0.00026 -0.00024 1.70792 X16 -3.27031 -0.00009 0.00000 -0.00165 -0.00174 -3.27206 Y16 2.61286 0.00000 0.00000 -0.00093 -0.00104 2.61183 Z16 -0.05895 0.00002 0.00000 0.00064 0.00066 -0.05829 X17 0.26947 0.00000 0.00000 -0.00087 -0.00105 0.26842 Y17 4.45326 0.00002 0.00000 -0.00003 -0.00005 4.45321 Z17 -2.23298 0.00001 0.00000 -0.00024 -0.00028 -2.23326 X18 0.81782 0.00001 0.00000 0.00091 0.00068 0.81851 Y18 5.42148 0.00000 0.00000 0.00056 0.00055 5.42203 Z18 -3.68361 -0.00001 0.00000 0.00081 0.00076 -3.68286 Item Value Threshold Converged? 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-0.00001660,-0.00001348,-0.00000827,0.00000445,0.00000620\\\@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 27 minutes 23.6 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:39:13 2013.