Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66566/Gau-6847.inp -scrdir=/home/scan-user-1/run/66566/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2968692.cx1b/rwf ------------------------------------------------- # freq b3lyp/6-31+g(d,p) nosymm geom=connectivity ------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- [N(CH3)3(CHCN)]+_FREQ --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.32153 2.70612 -1.25953 H -0.08197 2.18571 -2.12803 H -0.03632 3.73623 -1.24001 H 1.411 2.68508 -1.28116 C -1.67568 2.01636 0.02212 H -2.04798 1.50382 -0.86476 H -2.01821 1.50158 0.92046 H -2.01785 3.05186 0.02453 C 0.32181 0.56144 -0.02156 H 1.41129 0.55375 -0.0484 H -0.03782 0.06175 0.8787 H -0.07953 0.07018 -0.90792 C 0.34281 2.71606 1.23345 H -0.05676 3.73401 1.21759 H -0.05733 2.19453 2.1075 C 1.80242 2.74892 1.2905 N 2.96134 2.76991 1.32687 N -0.16361 1.99602 -0.01291 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 0.321533 2.706121 -1.259527 2 1 0 -0.081974 2.185711 -2.128033 3 1 0 -0.036320 3.736234 -1.240006 4 1 0 1.410997 2.685076 -1.281158 5 6 0 -1.675675 2.016363 0.022115 6 1 0 -2.047982 1.503817 -0.864761 7 1 0 -2.018205 1.501579 0.920455 8 1 0 -2.017848 3.051861 0.024530 9 6 0 0.321812 0.561440 -0.021560 10 1 0 1.411294 0.553754 -0.048395 11 1 0 -0.037816 0.061748 0.878702 12 1 0 -0.079530 0.070181 -0.907921 13 6 0 0.342812 2.716063 1.233454 14 1 0 -0.056755 3.734007 1.217592 15 1 0 -0.057333 2.194533 2.107498 16 6 0 1.802423 2.748920 1.290495 17 7 0 2.961337 2.769913 1.326866 18 7 0 -0.163613 1.996021 -0.012913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089930 0.000000 3 H 1.090675 1.787400 0.000000 4 H 1.089882 1.787603 1.789233 0.000000 5 C 2.471277 2.681734 2.690426 3.416613 0.000000 6 H 2.686257 2.434342 3.028412 3.678763 1.089892 7 H 3.417253 3.675637 3.686345 4.243488 1.090571 8 H 2.690918 3.021813 2.448238 3.687320 1.090571 9 C 2.476332 2.690451 3.419384 2.698655 2.471571 10 H 2.699464 3.036120 3.693738 2.462161 3.416661 11 H 3.419629 3.681525 4.241553 3.694036 2.690138 12 H 2.689360 2.442160 3.681317 3.032928 2.683332 13 C 2.493092 3.429477 2.702313 2.732261 2.455853 14 H 2.708463 3.686606 2.457684 3.081932 2.645821 15 H 3.426678 4.235612 3.685521 3.725536 2.645675 16 C 2.949149 3.943918 3.280122 2.602055 3.773936 17 N 3.696223 4.641052 4.063072 3.035217 4.875663 18 N 1.514482 2.125178 2.133144 2.136033 1.512604 6 7 8 9 10 6 H 0.000000 7 H 1.785466 0.000000 8 H 1.785549 1.790546 0.000000 9 C 2.686073 2.692013 3.417357 0.000000 10 H 3.679085 3.687615 4.243215 1.089840 0.000000 11 H 3.026548 2.448836 3.686585 1.090640 1.789273 12 H 2.435565 3.024950 3.676541 1.089976 1.787508 13 C 3.404107 2.673451 2.673382 2.493572 2.731368 14 H 3.643477 2.986522 2.394704 3.426951 3.724500 15 H 3.643363 2.394635 2.986199 2.709914 3.081703 16 C 4.584870 4.036086 4.035952 2.949367 2.600839 17 N 5.612442 5.154579 5.154402 3.696309 3.034030 18 N 2.125737 2.134282 2.134101 1.514508 2.135820 11 12 13 14 15 11 H 0.000000 12 H 1.787130 0.000000 13 C 2.704832 3.429949 0.000000 14 H 3.687912 4.235793 1.093671 0.000000 15 H 2.461522 3.688647 1.093646 1.778177 0.000000 16 C 3.282826 3.943402 1.461095 2.105292 2.105595 17 N 4.065701 4.640011 2.620744 3.170220 3.170618 18 N 2.133592 2.125316 1.525896 2.132172 2.132333 16 17 18 16 C 0.000000 17 N 1.159675 0.000000 18 N 2.476091 3.487009 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4735636 1.7492835 1.7330049 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 188 basis functions, 301 primitive gaussians, 188 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6430851190 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=161481468. SCF Done: E(RB3LYP) = -306.398585210 A.U. after 12 cycles Convg = 0.5139D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 188 NOA= 27 NOB= 27 NVA= 161 NVB= 161 **** Warning!!: The largest alpha MO coefficient is 0.80034737D+02 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=158649761. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 7.63D-15 1.75D-09 XBig12= 5.97D+01 3.86D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.63D-15 1.75D-09 XBig12= 3.44D+01 1.79D+00. 54 vectors produced by pass 2 Test12= 7.63D-15 1.75D-09 XBig12= 6.09D-01 9.95D-02. 54 vectors produced by pass 3 Test12= 7.63D-15 1.75D-09 XBig12= 1.00D-03 4.08D-03. 54 vectors produced by pass 4 Test12= 7.63D-15 1.75D-09 XBig12= 1.66D-06 2.16D-04. 25 vectors produced by pass 5 Test12= 7.63D-15 1.75D-09 XBig12= 1.65D-09 6.83D-06. 3 vectors produced by pass 6 Test12= 7.63D-15 1.75D-09 XBig12= 1.40D-12 2.50D-07. 2 vectors produced by pass 7 Test12= 7.63D-15 1.75D-09 XBig12= 1.59D-14 3.56D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 63.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.67124 -14.52202 -10.47441 -10.43184 -10.42655 Alpha occ. eigenvalues -- -10.42654 -10.40861 -1.21714 -1.08486 -0.97577 Alpha occ. eigenvalues -- -0.94235 -0.93981 -0.83834 -0.74720 -0.72617 Alpha occ. eigenvalues -- -0.72059 -0.67187 -0.65486 -0.61961 -0.61118 Alpha occ. eigenvalues -- -0.60315 -0.59573 -0.59412 -0.59354 -0.53199 Alpha occ. eigenvalues -- -0.51456 -0.50602 Alpha virt. eigenvalues -- -0.19077 -0.15958 -0.15026 -0.12604 -0.12056 Alpha virt. eigenvalues -- -0.12007 -0.11565 -0.10983 -0.10167 -0.09306 Alpha virt. eigenvalues -- -0.07704 -0.07475 -0.06281 -0.04150 -0.04147 Alpha virt. eigenvalues -- -0.03693 -0.03098 -0.03048 -0.02316 -0.01082 Alpha virt. eigenvalues -- -0.00542 -0.00103 -0.00020 0.00380 0.00796 Alpha virt. eigenvalues -- 0.01078 0.01287 0.02811 0.06653 0.06679 Alpha virt. eigenvalues -- 0.08392 0.09086 0.09296 0.10773 0.11051 Alpha virt. eigenvalues -- 0.11707 0.11950 0.12992 0.13968 0.14913 Alpha virt. eigenvalues -- 0.15150 0.19320 0.19667 0.20096 0.21727 Alpha virt. eigenvalues -- 0.33641 0.37565 0.40468 0.45283 0.46589 Alpha virt. eigenvalues -- 0.46826 0.47629 0.50737 0.51651 0.54240 Alpha virt. eigenvalues -- 0.59785 0.59860 0.61870 0.63030 0.66323 Alpha virt. eigenvalues -- 0.67551 0.71769 0.72711 0.73657 0.75373 Alpha virt. eigenvalues -- 0.75755 0.78108 0.80207 0.80396 0.81124 Alpha virt. eigenvalues -- 0.81202 0.84386 0.87398 0.89978 0.91489 Alpha virt. eigenvalues -- 0.92735 0.94394 0.95415 0.97959 1.03141 Alpha virt. eigenvalues -- 1.03552 1.06287 1.13797 1.25933 1.26175 Alpha virt. eigenvalues -- 1.27180 1.28504 1.29261 1.36046 1.36750 Alpha virt. eigenvalues -- 1.38268 1.50832 1.53362 1.60737 1.63833 Alpha virt. eigenvalues -- 1.64542 1.66114 1.66184 1.74303 1.75872 Alpha virt. eigenvalues -- 1.76215 1.76273 1.78987 1.81495 1.82646 Alpha virt. eigenvalues -- 1.82849 1.84062 1.86587 1.86848 1.89455 Alpha virt. eigenvalues -- 1.91485 1.92522 1.93511 1.94773 1.96042 Alpha virt. eigenvalues -- 1.99652 2.01186 2.09229 2.17622 2.17931 Alpha virt. eigenvalues -- 2.20428 2.21927 2.22084 2.33303 2.39768 Alpha virt. eigenvalues -- 2.41737 2.46358 2.47432 2.51146 2.53090 Alpha virt. eigenvalues -- 2.54493 2.54979 2.55707 2.66083 2.67419 Alpha virt. eigenvalues -- 2.68343 2.71563 2.71730 2.76132 2.79507 Alpha virt. eigenvalues -- 2.81292 2.83349 3.05483 3.07671 3.08877 Alpha virt. eigenvalues -- 3.09306 3.16276 3.20379 3.21685 3.24754 Alpha virt. eigenvalues -- 3.25315 3.25638 3.31311 3.31324 3.97173 Alpha virt. eigenvalues -- 4.08709 4.20827 4.38581 4.39112 4.42328 Alpha virt. eigenvalues -- 4.62055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388900 0.404179 0.394402 0.397624 -0.165118 -0.021205 2 H 0.404179 0.466449 -0.020400 -0.019135 -0.012340 0.001184 3 H 0.394402 -0.020400 0.469608 -0.020540 -0.023641 -0.000272 4 H 0.397624 -0.019135 -0.020540 0.445975 0.019236 0.000098 5 C -0.165118 -0.012340 -0.023641 0.019236 5.329968 0.419367 6 H -0.021205 0.001184 -0.000272 0.000098 0.419367 0.460270 7 H 0.022008 0.000108 0.000060 -0.000145 0.391153 -0.020915 8 H -0.020759 -0.000286 0.000929 0.000117 0.391033 -0.020920 9 C -0.163940 -0.024212 0.023717 -0.019250 -0.165111 -0.021133 10 H -0.019307 -0.000345 0.000092 0.001008 0.019233 0.000098 11 H 0.023683 0.000113 -0.000161 0.000092 -0.023557 -0.000276 12 H -0.024164 0.001306 0.000114 -0.000353 -0.012392 0.001181 13 C -0.224215 0.028237 -0.050023 0.012469 -0.017287 0.025724 14 H -0.021236 0.000078 0.001302 -0.000135 -0.011532 0.000069 15 H 0.019729 -0.000127 0.000021 0.000035 -0.011537 0.000070 16 C 0.071774 -0.006582 0.025721 -0.027166 -0.073763 -0.012037 17 N -0.016923 0.000255 -0.001849 0.006085 0.010154 0.000025 18 N 0.198611 -0.032065 -0.010701 -0.026164 0.114269 -0.029571 7 8 9 10 11 12 1 C 0.022008 -0.020759 -0.163940 -0.019307 0.023683 -0.024164 2 H 0.000108 -0.000286 -0.024212 -0.000345 0.000113 0.001306 3 H 0.000060 0.000929 0.023717 0.000092 -0.000161 0.000114 4 H -0.000145 0.000117 -0.019250 0.001008 0.000092 -0.000353 5 C 0.391153 0.391033 -0.165111 0.019233 -0.023557 -0.012392 6 H -0.020915 -0.020920 -0.021133 0.000098 -0.000276 0.001181 7 H 0.471320 -0.021342 -0.020788 0.000117 0.000929 -0.000279 8 H -0.021342 0.471343 0.022006 -0.000145 0.000061 0.000107 9 C -0.020788 0.022006 5.389195 0.397675 0.394414 0.404121 10 H 0.000117 -0.000145 0.397675 0.445971 -0.020525 -0.019139 11 H 0.000929 0.000061 0.394414 -0.020525 0.469471 -0.020419 12 H -0.000279 0.000107 0.404121 -0.019139 -0.020419 0.466390 13 C -0.024946 -0.024959 -0.223586 0.012531 -0.049939 0.028190 14 H -0.000422 0.001926 0.019734 0.000037 0.000019 -0.000127 15 H 0.001930 -0.000424 -0.021166 -0.000137 0.001292 0.000077 16 C 0.009899 0.009882 0.071067 -0.027209 0.025672 -0.006552 17 N -0.000069 -0.000069 -0.016950 0.006101 -0.001838 0.000253 18 N -0.019536 -0.019417 0.198706 -0.026185 -0.010749 -0.031980 13 14 15 16 17 18 1 C -0.224215 -0.021236 0.019729 0.071774 -0.016923 0.198611 2 H 0.028237 0.000078 -0.000127 -0.006582 0.000255 -0.032065 3 H -0.050023 0.001302 0.000021 0.025721 -0.001849 -0.010701 4 H 0.012469 -0.000135 0.000035 -0.027166 0.006085 -0.026164 5 C -0.017287 -0.011532 -0.011537 -0.073763 0.010154 0.114269 6 H 0.025724 0.000069 0.000070 -0.012037 0.000025 -0.029571 7 H -0.024946 -0.000422 0.001930 0.009899 -0.000069 -0.019536 8 H -0.024959 0.001926 -0.000424 0.009882 -0.000069 -0.019417 9 C -0.223586 0.019734 -0.021166 0.071067 -0.016950 0.198706 10 H 0.012531 0.000037 -0.000137 -0.027209 0.006101 -0.026185 11 H -0.049939 0.000019 0.001292 0.025672 -0.001838 -0.010749 12 H 0.028190 -0.000127 0.000077 -0.006552 0.000253 -0.031980 13 C 5.571826 0.376748 0.376611 -0.020352 -0.010434 0.101196 14 H 0.376748 0.450211 -0.020346 -0.019817 -0.001693 -0.015820 15 H 0.376611 -0.020346 0.450136 -0.019622 -0.001688 -0.015882 16 C -0.020352 -0.019817 -0.019622 5.515145 0.361275 -0.023927 17 N -0.010434 -0.001693 -0.001688 0.361275 7.053774 0.015446 18 N 0.101196 -0.015820 -0.015882 -0.023927 0.015446 7.257014 Mulliken atomic charges: 1 1 C -0.244042 2 H 0.213584 3 H 0.211621 4 H 0.230148 5 C -0.178137 6 H 0.218243 7 H 0.210920 8 H 0.210917 9 C -0.244500 10 H 0.230128 11 H 0.211719 12 H 0.213664 13 C 0.112210 14 H 0.241004 15 H 0.241028 16 C 0.146594 17 N -0.401855 18 N -0.623245 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.411310 5 C 0.461943 9 C 0.411010 13 C 0.594242 16 C 0.146594 17 N -0.401855 18 N -0.623245 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.168967 2 H 0.058938 3 H 0.053333 4 H 0.068468 5 C 0.200526 6 H 0.056564 7 H 0.053653 8 H 0.053671 9 C 0.168875 10 H 0.068528 11 H 0.053484 12 H 0.058983 13 C 0.374822 14 H 0.057336 15 H 0.057402 16 C -0.062819 17 N -0.125571 18 N -0.365162 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349706 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.364414 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.349871 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.489560 14 H 0.000000 15 H 0.000000 16 C -0.062819 17 N -0.125571 18 N -0.365162 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1765.7729 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6629 Y= 9.4323 Z= -0.3317 Tot= 10.1240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5124 YY= -16.4692 ZZ= -35.0160 XY= -9.4962 XZ= -3.7369 YZ= -0.6870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1799 YY= 15.8633 ZZ= -2.6835 XY= -9.4962 XZ= -3.7369 YZ= -0.6870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.4521 YYY= -196.7136 ZZZ= -37.5060 XYY= -44.4670 XXY= -106.4210 XXZ= -26.3627 XZZ= -24.2203 YZZ= -76.2949 YYZ= -13.9219 XYZ= -10.1711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.5404 YYYY= -1167.8914 ZZZZ= -281.8224 XXXY= -280.3910 XXXZ= -143.9495 YYYX= -245.0745 YYYZ= -106.8604 ZZZX= -103.7572 ZZZY= -105.0978 XXYY= -385.4074 XXZZ= -163.9579 YYZZ= -248.2793 XXYZ= -72.1666 YYXZ= -60.3437 ZZXY= -65.7168 N-N= 3.156430851190D+02 E-N=-1.329389935146D+03 KE= 3.034006095601D+02 Exact polarizability: 75.514 2.492 57.282 4.312 0.967 58.388 Approx polarizability: 112.575 1.499 78.524 2.592 0.728 79.350 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 --- -11.7719 -1.4080 0.0008 0.0010 0.0012 12.9607 Low frequencies --- 88.4608 152.2690 206.6018 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 -- 88.4103 152.2656 206.5801 Red. masses -- 2.9631 5.3237 1.0862 Frc consts -- 0.0136 0.0727 0.0273 IR Inten -- 6.3873 8.4095 0.4092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.09 0.13 0.08 0.13 0.03 -0.01 0.01 2 1 -0.02 -0.13 -0.04 0.29 0.04 0.08 0.32 -0.22 0.00 3 1 -0.34 -0.04 -0.18 0.02 0.05 0.08 -0.26 -0.11 -0.17 4 1 -0.13 0.24 -0.08 0.13 0.19 0.28 0.04 0.28 0.20 5 6 0.00 -0.10 0.06 0.02 -0.07 -0.12 0.00 0.03 -0.01 6 1 0.00 -0.08 0.05 0.18 -0.08 -0.18 0.00 0.31 -0.18 7 1 0.10 -0.19 0.05 -0.06 -0.11 -0.18 -0.03 -0.24 -0.18 8 1 -0.10 -0.13 0.14 -0.06 -0.10 -0.15 0.03 0.03 0.30 9 6 0.13 0.09 0.02 0.13 0.07 0.14 -0.03 -0.02 0.00 10 1 0.13 0.18 -0.16 0.13 0.15 0.25 -0.04 -0.04 -0.30 11 1 0.33 0.13 0.12 0.07 0.06 0.11 0.21 0.08 0.15 12 1 0.02 -0.03 0.13 0.25 0.03 0.11 -0.30 -0.09 0.16 13 6 0.00 0.16 -0.09 -0.12 0.07 0.11 0.00 -0.02 0.01 14 1 0.12 0.20 -0.26 -0.14 0.06 0.09 0.02 -0.01 0.01 15 1 -0.11 0.32 -0.05 -0.14 0.06 0.10 -0.02 -0.01 0.00 16 6 0.00 -0.02 0.01 -0.12 0.03 0.04 0.00 -0.02 0.01 17 7 0.00 -0.21 0.13 -0.10 -0.22 -0.37 0.00 0.04 -0.02 18 7 0.00 0.04 -0.03 0.02 0.04 0.07 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 277.9648 288.4862 327.2357 Red. masses -- 1.0418 1.0434 3.0037 Frc consts -- 0.0474 0.0512 0.1895 IR Inten -- 0.0259 0.0566 0.6845 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.07 0.14 0.09 2 1 -0.33 0.25 0.01 -0.05 0.02 0.00 -0.10 0.29 0.02 3 1 0.40 0.12 0.20 0.04 0.00 0.02 -0.06 0.14 0.27 4 1 0.01 -0.39 -0.21 -0.01 -0.06 -0.03 -0.07 0.14 0.04 5 6 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.06 -0.11 -0.19 6 1 0.01 0.17 -0.10 0.00 0.36 -0.21 0.16 -0.17 -0.25 7 1 0.01 -0.19 -0.10 -0.01 -0.40 -0.21 -0.17 -0.13 -0.25 8 1 0.01 -0.01 0.20 -0.01 -0.02 0.44 -0.17 -0.15 -0.28 9 6 0.02 0.00 0.01 -0.01 -0.01 0.02 -0.07 0.00 0.16 10 1 0.01 0.01 -0.30 0.00 -0.01 0.38 -0.07 -0.04 0.13 11 1 0.28 0.08 0.15 -0.32 -0.10 -0.16 -0.06 0.16 0.25 12 1 -0.23 -0.09 0.16 0.29 0.09 -0.17 -0.12 -0.13 0.26 13 6 -0.02 0.01 0.00 0.01 0.03 -0.02 0.07 -0.01 -0.03 14 1 -0.01 0.01 -0.03 0.03 0.04 -0.06 0.13 0.01 0.01 15 1 -0.04 0.03 0.00 0.00 0.07 0.00 0.13 0.01 0.02 16 6 -0.02 0.01 0.01 0.01 0.01 -0.02 0.11 -0.08 -0.14 17 7 -0.02 0.00 -0.01 0.01 0.00 0.01 0.10 0.04 0.06 18 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.01 7 8 9 A A A Frequencies -- 348.6501 374.6963 414.0405 Red. masses -- 3.0448 2.5405 3.6080 Frc consts -- 0.2181 0.2101 0.3644 IR Inten -- 0.0386 0.1116 0.3876 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.12 0.05 0.03 0.02 -0.14 -0.03 -0.07 2 1 0.31 0.12 0.01 0.06 0.09 -0.02 -0.29 -0.12 0.05 3 1 0.14 0.05 0.15 0.10 0.05 0.06 -0.20 -0.06 -0.09 4 1 0.15 0.06 0.31 0.05 -0.02 0.06 -0.15 0.02 -0.29 5 6 0.00 -0.13 0.08 0.00 -0.07 0.04 0.07 -0.07 -0.13 6 1 0.00 -0.22 0.13 0.00 -0.17 0.10 0.26 -0.11 -0.19 7 1 0.12 -0.12 0.13 0.08 -0.03 0.10 -0.04 -0.11 -0.20 8 1 -0.11 -0.17 0.05 -0.08 -0.10 -0.02 -0.03 -0.11 -0.21 9 6 -0.15 -0.08 -0.11 -0.05 -0.01 -0.04 -0.14 -0.05 -0.07 10 1 -0.15 -0.24 -0.23 -0.05 -0.07 0.00 -0.14 -0.26 -0.14 11 1 -0.13 -0.11 -0.11 -0.12 -0.03 -0.08 -0.20 -0.05 -0.09 12 1 -0.32 0.05 -0.11 -0.05 0.06 -0.08 -0.29 0.10 -0.08 13 6 0.00 0.11 -0.07 0.00 0.10 -0.06 0.05 0.07 0.12 14 1 -0.10 0.07 -0.18 0.36 0.24 -0.41 -0.03 0.04 0.08 15 1 0.10 0.19 0.03 -0.36 0.47 0.00 -0.02 0.04 0.07 16 6 0.00 0.20 -0.12 0.00 -0.25 0.15 0.07 0.16 0.28 17 7 0.00 -0.08 0.05 0.00 0.13 -0.08 0.09 -0.04 -0.06 18 7 0.00 -0.03 0.01 0.00 0.01 -0.01 0.07 0.02 0.04 10 11 12 A A A Frequencies -- 434.8720 443.5406 569.2473 Red. masses -- 2.6457 2.2995 4.0126 Frc consts -- 0.2948 0.2665 0.7661 IR Inten -- 0.9007 0.0356 1.9289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.17 -0.05 -0.10 -0.03 0.15 0.06 0.06 -0.03 2 1 -0.08 0.29 -0.10 -0.10 0.04 0.11 0.22 0.24 -0.21 3 1 -0.21 0.11 0.21 -0.16 -0.06 0.26 0.12 0.08 0.09 4 1 -0.05 0.34 -0.16 -0.10 0.06 0.08 0.06 0.01 0.20 5 6 0.15 0.05 0.06 -0.01 0.12 -0.08 -0.27 0.02 0.03 6 1 -0.02 0.10 0.10 0.00 0.20 -0.13 -0.41 0.04 0.07 7 1 0.20 0.09 0.10 -0.26 0.23 -0.11 -0.16 0.04 0.08 8 1 0.25 0.08 0.11 0.23 0.21 -0.16 -0.16 0.05 0.08 9 6 -0.03 -0.15 0.11 0.10 -0.12 -0.07 0.06 -0.06 0.03 10 1 -0.03 -0.31 0.21 0.11 0.01 -0.13 0.06 0.17 0.11 11 1 -0.18 0.08 0.18 0.20 -0.27 -0.11 0.12 0.04 0.12 12 1 -0.05 -0.24 0.17 0.11 -0.03 -0.12 0.22 -0.30 0.10 13 6 -0.03 -0.04 -0.09 0.00 0.07 -0.03 0.03 -0.05 -0.09 14 1 -0.08 -0.06 -0.14 0.08 0.10 -0.32 -0.04 -0.09 -0.12 15 1 -0.09 -0.04 -0.11 -0.07 0.34 0.09 -0.04 -0.06 -0.13 16 6 -0.07 0.03 0.04 0.00 0.03 -0.02 0.10 0.15 0.26 17 7 -0.07 -0.01 -0.02 0.00 0.00 0.00 0.14 -0.03 -0.05 18 7 0.11 -0.06 -0.09 -0.01 -0.12 0.08 -0.12 -0.08 -0.14 13 14 15 A A A Frequencies -- 744.8797 894.6056 909.8755 Red. masses -- 4.2103 3.2512 2.6649 Frc consts -- 1.3764 1.5331 1.2999 IR Inten -- 0.2751 28.1684 19.4106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.23 -0.05 -0.05 0.01 0.07 0.07 -0.16 2 1 -0.03 -0.05 0.16 0.15 0.18 -0.22 0.01 0.10 -0.15 3 1 -0.07 -0.13 0.27 0.04 -0.02 0.15 -0.06 0.01 0.05 4 1 -0.09 -0.11 0.26 -0.05 -0.08 0.29 0.08 0.15 -0.18 5 6 0.15 -0.01 -0.01 0.19 -0.02 -0.04 0.00 -0.04 0.02 6 1 0.15 0.00 -0.01 -0.24 0.05 0.09 0.00 0.07 -0.04 7 1 0.16 -0.01 -0.01 0.32 0.07 0.06 -0.27 0.07 -0.01 8 1 0.16 -0.01 -0.01 0.31 0.02 0.10 0.27 0.05 -0.05 9 6 -0.09 0.27 0.00 -0.05 0.03 -0.03 -0.07 0.17 0.02 10 1 -0.09 0.28 0.03 -0.05 0.29 0.07 -0.08 0.23 -0.03 11 1 -0.07 0.30 0.02 0.04 0.14 0.06 0.05 -0.03 -0.04 12 1 -0.03 0.16 0.03 0.15 -0.29 0.04 -0.01 0.18 -0.01 13 6 0.01 -0.15 -0.26 -0.08 0.12 0.21 0.00 -0.12 0.07 14 1 -0.07 -0.18 -0.27 -0.09 0.12 0.13 0.14 -0.08 -0.47 15 1 -0.07 -0.14 -0.29 -0.09 0.05 0.16 -0.14 0.37 0.31 16 6 0.01 0.06 0.10 0.05 -0.02 -0.04 0.00 0.06 -0.03 17 7 0.01 -0.01 -0.02 0.07 0.01 0.01 0.00 -0.01 0.01 18 7 0.00 -0.03 -0.05 -0.16 -0.10 -0.17 0.00 -0.18 0.10 16 17 18 A A A Frequencies -- 961.4207 988.0732 1008.0135 Red. masses -- 2.8750 2.9932 1.5820 Frc consts -- 1.5657 1.7218 0.9471 IR Inten -- 16.3264 21.0866 2.6850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.09 -0.03 0.01 -0.03 0.01 -0.02 -0.06 2 1 0.10 -0.05 -0.05 0.15 0.09 -0.17 0.08 0.20 -0.22 3 1 0.20 0.17 -0.30 0.11 0.06 -0.02 -0.03 -0.04 0.24 4 1 -0.01 -0.18 0.22 -0.03 -0.10 0.24 0.02 0.10 0.06 5 6 0.17 0.03 0.04 0.06 0.01 0.01 0.00 -0.04 0.02 6 1 0.47 -0.03 -0.04 0.22 -0.03 -0.04 0.00 0.09 -0.05 7 1 -0.07 -0.06 -0.10 -0.05 -0.05 -0.06 -0.23 0.06 -0.01 8 1 -0.07 -0.05 -0.10 -0.06 -0.03 -0.07 0.23 0.04 -0.05 9 6 -0.01 -0.12 0.03 -0.03 -0.03 -0.01 -0.01 0.04 0.05 10 1 -0.02 0.30 -0.05 -0.03 0.27 0.03 -0.02 0.00 -0.12 11 1 0.21 -0.36 -0.01 0.11 -0.05 0.04 0.04 -0.22 -0.08 12 1 0.10 -0.01 -0.08 0.15 -0.20 0.00 -0.08 0.29 -0.06 13 6 -0.12 -0.06 -0.11 0.32 0.00 0.00 0.00 0.14 -0.08 14 1 -0.14 -0.06 -0.05 0.47 0.06 0.10 -0.32 0.02 0.38 15 1 -0.13 -0.01 -0.08 0.46 0.07 0.10 0.33 -0.32 -0.20 16 6 0.05 0.01 0.02 -0.11 0.03 0.05 0.00 -0.07 0.04 17 7 0.08 0.00 0.00 -0.18 -0.01 -0.01 0.00 0.01 -0.01 18 7 -0.18 0.07 0.13 -0.10 -0.01 -0.01 0.00 -0.08 0.04 19 20 21 A A A Frequencies -- 1076.9849 1137.7961 1139.0073 Red. masses -- 1.1931 1.3193 1.3246 Frc consts -- 0.8154 1.0063 1.0125 IR Inten -- 0.0028 0.1697 0.9725 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.06 -0.05 -0.04 -0.02 -0.07 -0.03 2 1 -0.15 0.10 0.01 0.18 0.23 -0.32 0.10 0.21 -0.25 3 1 -0.22 -0.15 0.28 0.08 -0.01 0.21 -0.02 -0.08 0.28 4 1 0.06 0.26 -0.28 -0.05 -0.01 0.30 -0.01 0.10 0.11 5 6 0.00 0.06 -0.04 0.00 0.01 -0.02 -0.02 0.06 0.10 6 1 -0.01 -0.15 0.09 -0.06 -0.03 0.03 0.56 -0.05 -0.07 7 1 0.37 -0.11 0.00 0.13 -0.01 0.01 -0.28 -0.17 -0.13 8 1 -0.37 -0.06 0.10 -0.06 -0.01 0.05 -0.31 -0.03 -0.20 9 6 -0.06 -0.02 0.04 0.06 0.00 0.08 0.00 0.01 -0.05 10 1 -0.06 0.37 -0.09 0.05 -0.27 -0.17 0.00 0.00 0.10 11 1 0.22 -0.32 -0.01 -0.07 -0.25 -0.11 -0.03 0.22 0.05 12 1 0.14 0.05 -0.09 -0.20 0.45 -0.05 0.06 -0.23 0.04 13 6 0.00 0.00 0.00 0.00 -0.06 0.03 -0.02 0.01 0.04 14 1 0.00 0.00 0.01 0.31 0.06 0.01 -0.08 -0.01 -0.05 15 1 0.00 -0.01 -0.01 -0.28 0.03 -0.05 -0.15 -0.03 -0.05 16 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 -0.01 -0.02 17 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 18 7 0.00 0.00 0.00 -0.01 0.04 -0.02 0.05 0.00 -0.02 22 23 24 A A A Frequencies -- 1221.2054 1258.2607 1295.1263 Red. masses -- 1.2902 1.8185 1.9450 Frc consts -- 1.1336 1.6964 1.9221 IR Inten -- 0.0488 1.1434 0.3687 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 0.10 -0.06 -0.03 0.05 0.05 0.07 2 1 -0.11 0.02 0.07 -0.24 0.14 0.01 -0.15 -0.16 0.29 3 1 -0.11 -0.08 0.07 -0.28 -0.19 0.29 -0.15 -0.01 -0.26 4 1 0.04 0.12 -0.18 0.10 0.28 -0.23 0.04 -0.09 -0.29 5 6 0.00 -0.08 0.05 0.05 -0.01 -0.01 0.03 0.05 0.08 6 1 0.00 0.17 -0.10 -0.03 0.01 0.02 0.33 -0.01 -0.01 7 1 -0.36 0.11 0.02 0.01 0.04 0.00 -0.19 -0.18 -0.13 8 1 0.36 0.04 -0.11 0.02 -0.02 0.04 -0.19 -0.02 -0.22 9 6 -0.04 -0.04 0.01 0.10 0.00 -0.06 0.05 0.03 0.08 10 1 -0.04 0.23 -0.02 0.10 -0.33 0.13 0.04 -0.21 -0.23 11 1 0.12 -0.11 0.03 -0.27 0.35 -0.02 -0.15 -0.22 -0.14 12 1 0.11 -0.05 -0.06 -0.23 -0.07 0.13 -0.15 0.33 0.00 13 6 0.00 -0.01 0.01 -0.02 -0.03 -0.05 0.03 0.02 0.04 14 1 0.39 0.16 0.23 0.18 0.06 0.16 -0.01 0.00 -0.06 15 1 -0.40 -0.13 -0.26 0.16 0.10 0.12 -0.01 -0.06 -0.03 16 6 0.00 0.04 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 17 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.07 -0.04 -0.17 0.04 0.06 -0.09 -0.09 -0.16 25 26 27 A A A Frequencies -- 1332.1901 1394.3232 1450.9009 Red. masses -- 1.5003 1.3711 1.1416 Frc consts -- 1.5687 1.5706 1.4159 IR Inten -- 2.8961 8.5573 6.6031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.02 -0.01 0.00 -0.02 -0.02 0.04 2 1 0.04 -0.14 0.08 -0.05 0.07 -0.02 0.17 0.17 -0.16 3 1 0.01 0.06 -0.08 -0.04 -0.02 -0.02 0.13 0.04 -0.25 4 1 -0.01 -0.16 0.02 0.02 0.06 -0.04 -0.02 0.10 -0.27 5 6 0.00 0.06 -0.03 0.03 -0.01 -0.02 0.03 0.01 0.00 6 1 0.00 -0.20 0.12 -0.20 0.03 0.05 -0.14 0.00 0.07 7 1 0.16 -0.10 -0.06 -0.09 0.09 -0.01 -0.13 0.00 -0.06 8 1 -0.17 0.00 0.12 -0.09 -0.05 0.07 -0.15 -0.05 0.01 9 6 0.00 0.04 -0.04 0.02 0.00 -0.01 0.02 -0.08 -0.01 10 1 0.01 -0.10 0.13 0.02 -0.07 0.03 0.02 0.47 0.03 11 1 -0.01 0.09 -0.01 -0.03 0.00 -0.03 -0.19 0.39 0.16 12 1 -0.04 -0.14 0.08 -0.05 -0.05 0.05 -0.23 0.39 -0.13 13 6 0.00 0.04 -0.02 0.14 0.03 0.05 0.00 0.00 0.00 14 1 0.38 0.20 0.39 -0.47 -0.23 -0.41 0.02 0.01 0.06 15 1 -0.40 -0.24 -0.38 -0.46 -0.23 -0.39 -0.02 0.01 0.00 16 6 0.00 0.03 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 17 7 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 7 0.00 -0.14 0.08 -0.05 0.03 0.05 0.01 -0.04 0.01 28 29 30 A A A Frequencies -- 1453.1350 1472.6378 1479.9676 Red. masses -- 1.1425 1.0900 1.0429 Frc consts -- 1.4214 1.3928 1.3458 IR Inten -- 7.1516 2.7496 0.0275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.06 0.00 0.01 -0.01 -0.03 0.02 -0.01 2 1 0.16 0.27 -0.22 0.02 -0.12 0.06 0.32 -0.31 0.03 3 1 0.14 0.04 -0.34 0.06 0.02 0.11 0.16 0.07 0.32 4 1 -0.01 0.18 -0.35 0.00 0.03 -0.02 -0.02 -0.01 -0.25 5 6 -0.07 0.00 0.00 -0.02 0.01 0.02 0.00 -0.03 0.01 6 1 0.38 -0.08 -0.14 -0.01 0.00 0.01 0.01 0.30 -0.18 7 1 0.39 -0.05 0.14 0.16 -0.21 -0.05 0.16 0.12 0.15 8 1 0.37 0.14 0.03 0.16 0.06 -0.20 -0.14 -0.06 -0.17 9 6 0.00 0.02 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 10 1 0.00 -0.10 0.02 0.00 -0.05 0.01 0.03 0.24 0.11 11 1 0.01 -0.08 -0.05 0.07 0.10 0.09 -0.18 -0.21 -0.20 12 1 0.00 -0.10 0.06 0.05 0.11 -0.09 -0.31 -0.16 0.23 13 6 0.01 0.01 0.01 0.07 -0.02 -0.03 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.07 -0.35 -0.17 0.48 0.00 0.00 0.01 15 1 -0.03 -0.07 -0.05 -0.35 0.50 0.10 -0.02 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.03 0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1491.3147 1491.9007 1500.6014 Red. masses -- 1.0414 1.0504 1.1423 Frc consts -- 1.3646 1.3775 1.5156 IR Inten -- 0.5519 2.5485 2.7584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.01 0.02 -0.01 0.03 0.02 -0.05 2 1 -0.17 -0.14 0.13 0.03 -0.06 0.02 -0.31 -0.10 0.18 3 1 0.48 0.15 0.01 -0.11 -0.03 0.09 -0.11 -0.03 0.12 4 1 0.00 0.53 0.10 0.00 -0.15 0.02 0.03 -0.05 0.39 5 6 0.01 0.02 0.00 -0.02 -0.01 -0.03 -0.06 0.00 0.01 6 1 -0.11 -0.13 0.13 0.34 -0.14 -0.10 0.22 -0.05 -0.08 7 1 -0.07 -0.18 -0.14 -0.07 0.37 0.17 0.31 -0.15 0.06 8 1 0.09 0.04 -0.04 -0.01 -0.01 0.47 0.30 0.12 -0.10 9 6 0.01 0.01 0.02 0.01 -0.01 0.03 0.03 -0.05 -0.01 10 1 0.00 0.08 -0.33 0.00 0.14 -0.41 0.03 0.35 0.12 11 1 -0.31 -0.02 -0.12 -0.35 0.13 -0.05 -0.12 0.14 0.04 12 1 0.12 -0.18 0.07 0.15 -0.07 -0.02 -0.28 0.21 -0.01 13 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.02 0.03 14 1 0.04 0.02 -0.02 -0.10 -0.04 0.13 0.01 0.01 -0.19 15 1 0.02 -0.04 -0.02 -0.10 0.13 0.02 0.01 -0.17 -0.09 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 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 1515.0088 1516.0827 1529.1514 Red. masses -- 1.0589 1.0532 1.0575 Frc consts -- 1.4320 1.4263 1.4569 IR Inten -- 45.9849 36.9628 61.0933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.01 2 1 0.34 -0.36 0.05 -0.11 -0.02 0.05 -0.17 -0.11 0.14 3 1 0.12 0.05 0.42 0.11 0.04 -0.04 0.31 0.10 -0.02 4 1 -0.02 -0.04 -0.29 0.01 0.14 0.08 0.00 0.36 0.09 5 6 -0.01 0.01 -0.01 0.00 -0.03 0.02 0.00 -0.01 -0.02 6 1 0.07 -0.20 0.09 0.02 0.45 -0.27 0.23 -0.06 -0.07 7 1 -0.04 -0.09 -0.07 0.29 0.18 0.23 -0.14 0.31 0.12 8 1 0.19 0.07 0.10 -0.26 -0.10 -0.25 -0.12 -0.05 0.35 9 6 -0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.02 10 1 -0.01 -0.17 -0.03 -0.02 -0.18 -0.22 0.00 -0.09 0.39 11 1 0.15 0.22 0.20 0.03 0.26 0.17 0.33 -0.08 0.07 12 1 0.18 0.21 -0.21 0.31 0.13 -0.21 -0.20 0.18 -0.02 13 6 -0.01 0.01 0.02 0.00 0.01 0.00 0.01 0.00 0.00 14 1 0.05 0.02 -0.22 0.07 0.04 -0.03 -0.03 -0.01 0.07 15 1 0.09 -0.18 -0.06 -0.01 -0.10 -0.07 -0.02 0.07 0.03 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 -0.04 0.02 0.00 -0.02 -0.04 0.02 -0.01 -0.02 -0.04 37 38 39 A A A Frequencies -- 2376.5962 3085.3877 3086.5880 Red. masses -- 12.6117 1.0351 1.0335 Frc consts -- 41.9694 5.8059 5.8010 IR Inten -- 6.4781 0.6957 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.03 2 1 0.00 0.00 0.00 0.06 0.07 0.12 -0.17 -0.23 -0.36 3 1 0.00 0.00 0.00 0.05 -0.15 -0.01 -0.17 0.47 0.02 4 1 0.00 0.00 0.00 -0.14 0.00 0.00 0.46 -0.01 0.00 5 6 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.15 -0.22 -0.38 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.15 -0.24 0.43 0.00 -0.01 0.01 8 1 0.00 0.00 0.00 -0.15 0.49 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 10 1 0.00 0.00 0.00 -0.08 0.00 0.00 -0.26 0.00 0.01 11 1 0.00 0.00 0.00 0.03 0.04 -0.08 0.09 0.12 -0.23 12 1 0.00 0.00 0.00 0.03 0.04 0.07 0.10 0.11 0.21 13 6 -0.10 0.00 0.00 -0.02 0.01 0.02 -0.01 0.01 0.01 14 1 -0.06 -0.01 0.02 0.10 -0.26 0.01 0.09 -0.23 0.01 15 1 -0.06 0.02 0.00 0.10 0.14 -0.22 0.08 0.11 -0.18 16 6 0.80 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 7 -0.58 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3087.4078 3093.9975 3143.5798 Red. masses -- 1.0447 1.0375 1.1089 Frc consts -- 5.8672 5.8517 6.4562 IR Inten -- 0.3132 0.3204 2.5785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 2 1 0.01 0.02 0.03 -0.10 -0.14 -0.22 0.01 0.01 0.02 3 1 0.02 -0.05 0.00 -0.10 0.29 0.01 0.00 0.01 0.00 4 1 -0.03 0.00 0.00 0.28 -0.01 0.00 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.06 -0.10 -0.08 -0.12 -0.20 0.00 0.00 0.00 7 1 -0.04 -0.06 0.10 -0.08 -0.13 0.23 0.01 0.01 -0.02 8 1 -0.03 0.11 0.00 -0.08 0.26 0.00 -0.01 0.03 0.00 9 6 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.00 0.01 0.32 0.00 -0.01 0.01 0.00 0.00 11 1 0.14 0.18 -0.34 -0.12 -0.16 0.29 0.00 0.00 -0.01 12 1 0.14 0.16 0.30 -0.12 -0.14 -0.26 -0.01 -0.01 -0.02 13 6 0.03 -0.02 -0.03 0.02 -0.01 -0.02 0.00 0.08 -0.05 14 1 -0.18 0.47 -0.02 -0.11 0.29 -0.01 0.27 -0.65 0.01 15 1 -0.19 -0.25 0.40 -0.11 -0.15 0.25 -0.27 -0.34 0.56 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 -- 3186.1107 3188.8034 3189.2361 Red. masses -- 1.1092 1.1097 1.1092 Frc consts -- 6.6343 6.6482 6.6474 IR Inten -- 0.0034 0.1041 0.1212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.02 0.02 -0.06 -0.03 0.01 -0.02 -0.01 2 1 -0.10 -0.12 -0.20 0.17 0.20 0.33 0.05 0.07 0.11 3 1 0.13 -0.35 -0.01 -0.19 0.53 0.02 -0.07 0.20 0.00 4 1 0.17 0.00 0.00 -0.20 0.00 0.00 -0.08 0.00 0.00 5 6 0.00 -0.07 0.04 0.00 0.00 0.06 0.00 -0.06 0.00 6 1 0.01 0.00 0.03 -0.14 -0.21 -0.35 0.09 0.13 0.23 7 1 0.16 0.25 -0.46 0.13 0.21 -0.36 0.07 0.10 -0.19 8 1 -0.17 0.54 0.01 -0.01 0.04 0.01 -0.14 0.46 0.00 9 6 0.01 0.00 -0.03 0.00 0.00 -0.02 -0.02 0.00 0.07 10 1 -0.12 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.01 11 1 -0.10 -0.13 0.24 -0.07 -0.08 0.16 0.19 0.26 -0.47 12 1 0.08 0.09 0.16 0.06 0.07 0.13 -0.18 -0.20 -0.37 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 15 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.03 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 -- 3192.8043 3193.3302 3197.6651 Red. masses -- 1.1091 1.1095 1.1091 Frc consts -- 6.6615 6.6662 6.6817 IR Inten -- 0.0358 0.0125 0.2720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 0.04 0.02 0.03 -0.05 -0.02 -0.03 2 1 0.06 0.09 0.14 -0.17 -0.22 -0.36 0.16 0.21 0.34 3 1 0.10 -0.30 -0.01 0.04 -0.08 0.00 0.00 -0.01 0.00 4 1 0.55 -0.01 -0.01 -0.34 0.01 0.01 0.44 -0.01 -0.01 5 6 0.00 0.03 0.05 0.00 0.02 0.04 0.00 -0.01 -0.02 6 1 -0.17 -0.24 -0.42 -0.12 -0.17 -0.28 0.07 0.10 0.18 7 1 0.07 0.12 -0.19 0.06 0.10 -0.16 -0.02 -0.04 0.07 8 1 0.07 -0.23 0.01 0.04 -0.12 0.01 -0.03 0.09 0.00 9 6 0.01 0.00 0.04 -0.06 -0.02 0.01 -0.06 -0.02 -0.03 10 1 -0.03 0.00 0.01 0.58 0.00 -0.01 0.55 0.00 -0.02 11 1 0.09 0.12 -0.21 0.10 0.14 -0.26 0.01 0.02 -0.05 12 1 -0.13 -0.15 -0.27 0.08 0.09 0.19 0.18 0.22 0.41 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 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 -- 403.423621031.703101041.39420 X 0.87355 -0.48673 0.00220 Y 0.24343 0.44080 0.86396 Z 0.42149 0.75418 -0.50355 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21470 0.08395 0.08317 Rotational constants (GHZ): 4.47356 1.74928 1.73300 Zero-point vibrational energy 425930.1 (Joules/Mol) 101.79975 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.20 219.08 297.22 399.93 415.07 (Kelvin) 470.82 501.63 539.10 595.71 625.68 638.16 819.02 1071.71 1287.14 1309.11 1383.27 1421.62 1450.30 1549.54 1637.03 1638.78 1757.04 1810.35 1863.40 1916.72 2006.12 2087.52 2090.73 2118.79 2129.34 2145.67 2146.51 2159.03 2179.76 2181.30 2200.11 3419.39 4439.18 4440.91 4442.09 4451.57 4522.90 4584.10 4587.97 4588.59 4593.73 4594.48 4600.72 Zero-point correction= 0.162228 (Hartree/Particle) Thermal correction to Energy= 0.170495 Thermal correction to Enthalpy= 0.171439 Thermal correction to Gibbs Free Energy= 0.130317 Sum of electronic and zero-point Energies= -306.236357 Sum of electronic and thermal Energies= -306.228090 Sum of electronic and thermal Enthalpies= -306.227146 Sum of electronic and thermal Free Energies= -306.268269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.987 30.342 86.550 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.563 Vibrational 105.210 24.380 19.296 Vibration 1 0.601 1.957 3.695 Vibration 2 0.619 1.900 2.644 Vibration 3 0.641 1.831 2.074 Vibration 4 0.679 1.714 1.546 Vibration 5 0.685 1.695 1.483 Vibration 6 0.711 1.621 1.274 Vibration 7 0.726 1.578 1.172 Vibration 8 0.746 1.524 1.061 Vibration 9 0.778 1.440 0.912 Vibration 10 0.795 1.394 0.843 Vibration 11 0.803 1.375 0.816 Vibration 12 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.114459D-59 -59.941350 -138.020058 Total V=0 0.476754D+15 14.678294 33.798022 Vib (Bot) 0.125263D-72 -72.902176 -167.863464 Vib (Bot) 1 0.232622D+01 0.366650 0.844244 Vib (Bot) 2 0.133080D+01 0.124114 0.285782 Vib (Bot) 3 0.962758D+00 -0.016483 -0.037954 Vib (Bot) 4 0.692417D+00 -0.159632 -0.367567 Vib (Bot) 5 0.663431D+00 -0.178204 -0.410330 Vib (Bot) 6 0.571951D+00 -0.242641 -0.558701 Vib (Bot) 7 0.529646D+00 -0.276015 -0.635547 Vib (Bot) 8 0.484320D+00 -0.314867 -0.725009 Vib (Bot) 9 0.426011D+00 -0.370579 -0.853290 Vib (Bot) 10 0.399139D+00 -0.398875 -0.918445 Vib (Bot) 11 0.388652D+00 -0.410439 -0.945071 Vib (Bot) 12 0.270567D+00 -0.567724 -1.307234 Vib (V=0) 0.521756D+02 1.717468 3.954616 Vib (V=0) 1 0.287935D+01 0.459294 1.057563 Vib (V=0) 2 0.192163D+01 0.283670 0.653175 Vib (V=0) 3 0.158485D+01 0.199988 0.460491 Vib (V=0) 4 0.135407D+01 0.131642 0.303118 Vib (V=0) 5 0.133075D+01 0.124096 0.285741 Vib (V=0) 6 0.125969D+01 0.100264 0.230865 Vib (V=0) 7 0.122837D+01 0.089330 0.205689 Vib (V=0) 8 0.119611D+01 0.077770 0.179073 Vib (V=0) 9 0.115688D+01 0.063287 0.145723 Vib (V=0) 10 0.113978D+01 0.056819 0.130831 Vib (V=0) 11 0.113329D+01 0.054339 0.125121 Vib (V=0) 12 0.106851D+01 0.028780 0.066268 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.235674D+06 5.372312 12.370206 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008468 -0.000007467 -0.000010989 2 1 -0.000000148 -0.000004191 -0.000004649 3 1 -0.000002477 -0.000000298 -0.000002013 4 1 0.000003498 -0.000005592 0.000003287 5 6 0.000000321 -0.000007336 -0.000007659 6 1 0.000005339 -0.000009448 -0.000007440 7 1 0.000003716 -0.000002992 0.000005474 8 1 0.000001963 0.000003305 -0.000005679 9 6 -0.000007378 -0.000001746 -0.000001970 10 1 0.000008561 0.000008202 0.000002413 11 1 -0.000000206 0.000002837 0.000006454 12 1 0.000002173 -0.000005541 0.000002805 13 6 -0.000009059 0.000004147 0.000000563 14 1 -0.000002791 0.000006822 -0.000006594 15 1 -0.000003380 0.000000519 0.000001202 16 6 -0.000012405 0.000003607 0.000009403 17 7 0.000015474 0.000008073 0.000004674 18 7 0.000005267 0.000007098 0.000010718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015474 RMS 0.000006122 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 --- 0.00093 0.00232 0.00305 0.00337 0.00599 Eigenvalues --- 0.01008 0.01205 0.01570 0.01726 0.02412 Eigenvalues --- 0.02885 0.05325 0.06348 0.06402 0.06553 Eigenvalues --- 0.06697 0.06864 0.07455 0.08023 0.08547 Eigenvalues --- 0.10253 0.10786 0.10972 0.10988 0.11845 Eigenvalues --- 0.12699 0.12731 0.15682 0.18511 0.19310 Eigenvalues --- 0.19819 0.22926 0.39640 0.42125 0.42405 Eigenvalues --- 0.55580 0.62242 0.65273 0.65407 0.75727 Eigenvalues --- 0.77720 0.83093 0.87089 0.90196 0.91326 Eigenvalues --- 0.93182 0.93786 2.72735 Angle between quadratic step and forces= 79.29 degrees. Linear search not attempted -- first point. TrRot= -0.000246 -0.000097 -0.000133 0.884620 -0.000069 -0.884685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.60761 -0.00001 0.00000 -0.00060 -0.00041 0.60720 Y1 5.11383 -0.00001 0.00000 0.00023 0.00022 5.11405 Z1 -2.38016 -0.00001 0.00000 -0.00039 -0.00022 -2.38038 X2 -0.15491 0.00000 0.00000 -0.00048 -0.00028 -0.15519 Y2 4.13040 0.00000 0.00000 -0.00016 -0.00004 4.13036 Z2 -4.02140 0.00000 0.00000 -0.00022 -0.00014 -4.02154 X3 -0.06863 0.00000 0.00000 -0.00113 -0.00081 -0.06945 Y3 7.06046 0.00000 0.00000 0.00006 0.00009 7.06055 Z3 -2.34327 0.00000 0.00000 -0.00055 -0.00031 -2.34358 X4 2.66640 0.00000 0.00000 -0.00058 -0.00039 2.66601 Y4 5.07406 -0.00001 0.00000 0.00073 0.00058 5.07464 Z4 -2.42104 0.00000 0.00000 -0.00053 -0.00027 -2.42131 X5 -3.16657 0.00000 0.00000 0.00002 0.00002 -3.16655 Y5 3.81037 -0.00001 0.00000 -0.00037 -0.00027 3.81011 Z5 0.04179 -0.00001 0.00000 0.00014 0.00007 0.04186 X6 -3.87013 0.00001 0.00000 0.00017 0.00019 -3.86994 Y6 2.84180 -0.00001 0.00000 -0.00081 -0.00057 2.84124 Z6 -1.63416 -0.00001 0.00000 0.00031 0.00016 -1.63400 X7 -3.81385 0.00000 0.00000 0.00046 0.00032 -3.81353 Y7 2.83757 0.00000 0.00000 -0.00031 -0.00025 2.83732 Z7 1.73941 0.00001 0.00000 0.00036 0.00021 1.73962 X8 -3.81318 0.00000 0.00000 -0.00041 -0.00028 -3.81346 Y8 5.76718 0.00000 0.00000 -0.00050 -0.00035 5.76683 Z8 0.04635 -0.00001 0.00000 -0.00009 -0.00008 0.04628 X9 0.60814 -0.00001 0.00000 0.00052 0.00035 0.60849 Y9 1.06097 0.00000 0.00000 0.00045 0.00032 1.06129 Z9 -0.04074 0.00000 0.00000 -0.00006 -0.00011 -0.04085 X10 2.66696 0.00001 0.00000 0.00052 0.00035 2.66730 Y10 1.04644 0.00001 0.00000 0.00096 0.00070 1.04714 Z10 -0.09145 0.00000 0.00000 -0.00103 -0.00099 -0.09244 X11 -0.07146 0.00000 0.00000 0.00155 0.00124 -0.07022 Y11 0.11669 0.00000 0.00000 0.00068 0.00050 0.11719 Z11 1.66051 0.00001 0.00000 0.00048 0.00036 1.66086 X12 -0.15029 0.00000 0.00000 -0.00008 -0.00024 -0.15053 Y12 0.13262 -0.00001 0.00000 -0.00007 -0.00006 0.13256 Z12 -1.71572 0.00000 0.00000 0.00049 0.00036 -1.71536 X13 0.64782 -0.00001 0.00000 -0.00001 -0.00002 0.64780 Y13 5.13262 0.00000 0.00000 0.00064 0.00038 5.13300 Z13 2.33089 0.00000 0.00000 -0.00032 -0.00015 2.33074 X14 -0.10725 0.00000 0.00000 0.00083 0.00094 -0.10631 Y14 7.05625 0.00001 0.00000 0.00097 0.00076 7.05701 Z14 2.30092 -0.00001 0.00000 -0.00118 -0.00094 2.29998 X15 -0.10834 0.00000 0.00000 -0.00087 -0.00102 -0.10936 Y15 4.14707 0.00000 0.00000 0.00147 0.00117 4.14823 Z15 3.98259 0.00000 0.00000 -0.00021 -0.00013 3.98247 X16 3.40609 -0.00001 0.00000 0.00002 0.00001 3.40610 Y16 5.19471 0.00000 0.00000 -0.00059 -0.00104 5.19366 Z16 2.43868 0.00001 0.00000 0.00047 0.00076 2.43944 X17 5.59612 0.00002 0.00000 0.00004 0.00003 5.59614 Y17 5.23438 0.00001 0.00000 -0.00175 -0.00235 5.23203 Z17 2.50741 0.00000 0.00000 0.00108 0.00147 2.50888 X18 -0.30918 0.00001 0.00000 0.00001 0.00001 -0.30917 Y18 3.77193 0.00001 0.00000 0.00028 0.00020 3.77213 Z18 -0.02440 0.00001 0.00000 -0.00012 -0.00007 -0.02447 Item Value Threshold Converged? 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001072\\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 24 minutes 46.4 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 22:31:39 2012.