Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102613/Gau-32132.inp" -scrdir="/home/scan-user-1/run/102613/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32133. 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 19-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8307399.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------ [N(CH3)3(CH2OH)]+ 6-31G Frequency Analysis ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.57509 0.9218 -0.00014 H 1.54487 1.54478 0.89436 H 2.483 0.31895 -0.00004 H 1.54487 1.54451 -0.89482 C 0.41471 -0.87402 -1.23532 H 1.3206 -1.47917 -1.20727 H -0.47203 -1.50392 -1.23583 H 0.4209 -0.2311 -2.11614 C 0.4147 -0.87364 1.23559 H 0.42092 -0.23045 2.11621 H -0.47204 -1.50353 1.2363 H 1.32059 -1.47882 1.20771 C -0.87969 0.84176 -0.00013 H -0.83246 1.47077 -0.89835 H -0.83249 1.47103 0.89791 O -1.93903 -0.05302 -0.00003 H -2.78247 0.42091 0.00013 N 0.38559 -0.00217 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575090 0.921797 -0.000138 2 1 0 1.544866 1.544781 0.894356 3 1 0 2.482996 0.318947 -0.000043 4 1 0 1.544868 1.544506 -0.894823 5 6 0 0.414706 -0.874021 -1.235320 6 1 0 1.320602 -1.479167 -1.207265 7 1 0 -0.472026 -1.503923 -1.235830 8 1 0 0.420897 -0.231096 -2.116137 9 6 0 0.414702 -0.873643 1.235591 10 1 0 0.420918 -0.230450 2.116212 11 1 0 -0.472042 -1.503527 1.236301 12 1 0 1.320585 -1.478816 1.207712 13 6 0 -0.879686 0.841764 -0.000132 14 1 0 -0.832461 1.470772 -0.898351 15 1 0 -0.832489 1.471027 0.897909 16 8 0 -1.939027 -0.053022 -0.000025 17 1 0 -2.782470 0.420908 0.000127 18 7 0 0.385586 -0.002167 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090478 0.000000 3 H 1.089826 1.784014 0.000000 4 H 1.090477 1.789179 1.784015 0.000000 5 C 2.469236 3.415170 2.688290 2.691185 0.000000 6 H 2.699361 3.689359 2.457999 3.048034 1.089787 7 H 3.406132 4.230856 3.685401 3.671112 1.087690 8 H 2.671849 3.671527 3.005437 2.430572 1.090518 9 C 2.469237 2.691187 2.688290 3.415170 2.470911 10 H 2.671839 2.430563 3.005418 3.671521 3.412769 11 H 3.406131 3.671107 3.685405 4.230853 2.700280 12 H 2.699373 3.048054 2.458012 3.689367 2.674846 13 C 2.456080 2.678207 3.403082 2.678205 2.478923 14 H 2.627634 2.978416 3.622970 2.378475 2.677131 15 H 2.627656 2.378501 3.622989 2.978441 3.406672 16 O 3.646819 3.935785 4.437640 3.935770 2.782095 17 H 4.386253 4.559449 5.266453 4.559524 3.664028 18 N 1.506197 2.129987 2.121849 2.129987 1.512283 6 7 8 9 10 6 H 0.000000 7 H 1.793026 0.000000 8 H 1.786952 1.786712 0.000000 9 C 2.674857 2.700271 3.412768 0.000000 10 H 3.662543 3.695304 4.232349 1.090518 0.000000 11 H 3.030706 2.472131 3.695303 1.087690 1.786714 12 H 2.414977 3.030674 3.662542 1.089787 1.786950 13 C 3.418356 2.682421 2.705554 2.478926 2.705573 14 H 3.665140 3.015396 2.439316 3.406671 3.681400 15 H 4.215590 3.678737 3.681395 2.677124 2.439327 16 O 3.757193 2.405082 3.174725 2.782123 3.174788 17 H 4.680094 3.251264 3.894258 3.663897 3.894070 18 N 2.124448 2.125571 2.128780 1.512282 2.128779 11 12 13 14 15 11 H 0.000000 12 H 1.793025 0.000000 13 C 2.682411 3.418358 0.000000 14 H 3.678736 4.215587 1.097579 0.000000 15 H 3.015361 3.665144 1.097578 1.796260 0.000000 16 O 2.405101 3.757205 1.386667 2.086487 2.086489 17 H 3.251100 4.679986 1.948771 2.389982 2.389809 18 N 2.125568 2.124447 1.520899 2.111925 2.111929 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325169 3.196181 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575090 0.921797 -0.000138 2 1 0 1.544866 1.544781 0.894356 3 1 0 2.482996 0.318946 -0.000043 4 1 0 1.544868 1.544506 -0.894823 5 6 0 0.414706 -0.874021 -1.235320 6 1 0 1.320601 -1.479167 -1.207265 7 1 0 -0.472027 -1.503923 -1.235830 8 1 0 0.420897 -0.231096 -2.116137 9 6 0 0.414702 -0.873643 1.235591 10 1 0 0.420918 -0.230450 2.116212 11 1 0 -0.472043 -1.503527 1.236301 12 1 0 1.320584 -1.478816 1.207712 13 6 0 -0.879686 0.841764 -0.000132 14 1 0 -0.832461 1.470772 -0.898351 15 1 0 -0.832489 1.471027 0.897909 16 8 0 -1.939027 -0.053021 -0.000025 17 1 0 -2.782470 0.420909 0.000127 18 7 0 0.385586 -0.002167 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734046 2.7358123 2.7259091 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0247212302 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393219053 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= 2.89D+01 1.47D+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= 1.44D+00 1.92D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 9.01D-03 2.31D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 7.26D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.44D-08 1.83D-05. 15 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 9.93D-12 4.50D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 5.54D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 288 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34189 -14.64139 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17384 -0.92216 -0.91705 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04476 -0.02452 -0.01987 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00335 0.01531 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06476 0.29041 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52043 0.55410 0.55676 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63978 0.67185 0.67428 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74559 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16078 1.24947 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31230 1.41965 1.44995 1.56041 1.62154 Alpha virt. eigenvalues -- 1.62395 1.63680 1.64524 1.65712 1.67053 Alpha virt. eigenvalues -- 1.68233 1.70871 1.76667 1.79019 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86854 1.86990 1.88236 Alpha virt. eigenvalues -- 1.91258 1.91983 1.92635 1.92947 1.93539 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15815 2.21488 Alpha virt. eigenvalues -- 2.23424 2.23955 2.35181 2.37440 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46872 2.46969 2.47492 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68969 2.70140 2.71337 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83452 2.98218 3.04609 3.05589 Alpha virt. eigenvalues -- 3.07431 3.21437 3.22077 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31199 3.32484 3.83873 Alpha virt. eigenvalues -- 4.00485 4.32686 4.33581 4.34326 4.34532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919857 0.388999 0.392238 0.389000 -0.042129 -0.003228 2 H 0.388999 0.502755 -0.022780 -0.023731 0.004010 0.000021 3 H 0.392238 -0.022780 0.493765 -0.022780 -0.003015 0.003155 4 H 0.389000 -0.023731 -0.022780 0.502753 -0.003441 -0.000392 5 C -0.042129 0.004010 -0.003015 -0.003441 4.939500 0.390355 6 H -0.003228 0.000021 0.003155 -0.000392 0.390355 0.505811 7 H 0.003522 -0.000179 0.000018 0.000012 0.390759 -0.021765 8 H -0.002980 0.000014 -0.000422 0.003296 0.387622 -0.024496 9 C -0.042128 -0.003441 -0.003016 0.004010 -0.046388 -0.003538 10 H -0.002980 0.003296 -0.000422 0.000014 0.003830 0.000046 11 H 0.003522 0.000012 0.000018 -0.000179 -0.002389 -0.000407 12 H -0.003228 -0.000392 0.003154 0.000021 -0.003538 0.003266 13 C -0.041646 -0.003426 0.003578 -0.003426 -0.038961 0.003904 14 H -0.001167 -0.000774 -0.000104 0.004546 -0.007941 -0.000082 15 H -0.001168 0.004545 -0.000104 -0.000774 0.005102 -0.000136 16 O 0.002133 0.000007 -0.000078 0.000007 -0.002415 0.000195 17 H -0.000130 -0.000003 0.000004 -0.000003 0.000177 0.000000 18 N 0.240339 -0.028894 -0.028205 -0.028894 0.228410 -0.029382 7 8 9 10 11 12 1 C 0.003522 -0.002980 -0.042128 -0.002980 0.003522 -0.003228 2 H -0.000179 0.000014 -0.003441 0.003296 0.000012 -0.000392 3 H 0.000018 -0.000422 -0.003016 -0.000422 0.000018 0.003154 4 H 0.000012 0.003296 0.004010 0.000014 -0.000179 0.000021 5 C 0.390759 0.387622 -0.046388 0.003830 -0.002389 -0.003538 6 H -0.021765 -0.024496 -0.003538 0.000046 -0.000407 0.003266 7 H 0.467674 -0.021473 -0.002389 0.000030 0.002611 -0.000407 8 H -0.021473 0.510636 0.003830 -0.000202 0.000030 0.000046 9 C -0.002389 0.003830 4.939500 0.387622 0.390758 0.390355 10 H 0.000030 -0.000202 0.387622 0.510639 -0.021473 -0.024496 11 H 0.002611 0.000030 0.390758 -0.021473 0.467677 -0.021765 12 H -0.000407 0.000046 0.390355 -0.024496 -0.021765 0.505809 13 C -0.005758 -0.002213 -0.038958 -0.002214 -0.005758 0.003904 14 H -0.000192 0.004100 0.005102 -0.000080 0.000275 -0.000136 15 H 0.000275 -0.000080 -0.007941 0.004100 -0.000192 -0.000082 16 O 0.010292 -0.000690 -0.002415 -0.000690 0.010294 0.000195 17 H -0.000243 -0.000026 0.000177 -0.000026 -0.000243 0.000000 18 N -0.027520 -0.029483 0.228406 -0.029482 -0.027522 -0.029382 13 14 15 16 17 18 1 C -0.041646 -0.001167 -0.001168 0.002133 -0.000130 0.240339 2 H -0.003426 -0.000774 0.004545 0.000007 -0.000003 -0.028894 3 H 0.003578 -0.000104 -0.000104 -0.000078 0.000004 -0.028205 4 H -0.003426 0.004546 -0.000774 0.000007 -0.000003 -0.028894 5 C -0.038961 -0.007941 0.005102 -0.002415 0.000177 0.228410 6 H 0.003904 -0.000082 -0.000136 0.000195 0.000000 -0.029382 7 H -0.005758 -0.000192 0.000275 0.010292 -0.000243 -0.027520 8 H -0.002213 0.004100 -0.000080 -0.000690 -0.000026 -0.029483 9 C -0.038958 0.005102 -0.007941 -0.002415 0.000177 0.228406 10 H -0.002214 -0.000080 0.004100 -0.000690 -0.000026 -0.029482 11 H -0.005758 0.000275 -0.000192 0.010294 -0.000243 -0.027522 12 H 0.003904 -0.000136 -0.000082 0.000195 0.000000 -0.029382 13 C 4.703079 0.385497 0.385492 0.251843 -0.019185 0.221570 14 H 0.385497 0.577873 -0.046736 -0.035979 -0.002095 -0.036493 15 H 0.385492 -0.046736 0.577871 -0.035974 -0.002101 -0.036484 16 O 0.251843 -0.035979 -0.035974 8.082740 0.299671 -0.060061 17 H -0.019185 -0.002095 -0.002101 0.299671 0.356671 0.004694 18 N 0.221570 -0.036493 -0.036484 -0.060061 0.004694 6.878202 Mulliken charges: 1 1 C -0.198825 2 H 0.179959 3 H 0.184997 4 H 0.179960 5 C -0.199547 6 H 0.176673 7 H 0.204734 8 H 0.172490 9 C -0.199547 10 H 0.172487 11 H 0.204731 12 H 0.176674 13 C 0.202678 14 H 0.154385 15 H 0.154384 16 O -0.519075 17 H 0.362663 18 N -0.409820 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346091 5 C 0.354350 9 C 0.354345 13 C 0.511447 16 O -0.156412 18 N -0.409820 APT charges: 1 1 C 0.185957 2 H 0.049404 3 H 0.057591 4 H 0.049406 5 C 0.175537 6 H 0.049487 7 H 0.080037 8 H 0.044564 9 C 0.175533 10 H 0.044562 11 H 0.080037 12 H 0.049488 13 C 0.662396 14 H -0.023552 15 H -0.023545 16 O -0.608575 17 H 0.342372 18 N -0.390700 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342359 5 C 0.349625 9 C 0.349620 13 C 0.615298 16 O -0.266203 18 N -0.390700 Electronic spatial extent (au): = 601.2142 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8160 Y= 1.3514 Z= 0.0002 Tot= 1.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3515 ZZ= -31.3129 XY= -3.2062 XZ= -0.0008 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2950 YY= -1.6668 ZZ= -2.6282 XY= -3.2062 XZ= -0.0008 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7949 YYY= 0.1126 ZZZ= 0.0006 XYY= -0.8882 XXY= 9.3874 XXZ= 0.0024 XZZ= 0.5615 YZZ= -1.1625 YYZ= -0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4732 YYYY= -186.6344 ZZZZ= -177.3303 XXXY= -21.9661 XXXZ= -0.0076 YYYX= -0.4782 YYYZ= 0.0028 ZZZX= -0.0002 ZZZY= -0.0013 XXYY= -77.1479 XXZZ= -90.6031 YYZZ= -56.1543 XXYZ= -0.0005 YYXZ= -0.0004 ZZXY= -0.5375 N-N= 2.860247212302D+02 E-N=-1.234262191303D+03 KE= 2.866392111476D+02 Exact polarizability: 54.373 -0.345 50.342 -0.001 0.000 49.266 Approx polarizability: 71.431 0.230 69.232 -0.001 0.000 66.418 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 --- -121.5316 -3.0417 0.0005 0.0008 0.0015 3.9717 Low frequencies --- 5.1067 129.6776 217.5266 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5492111 3.0464618 274.2148603 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 -- -121.5309 129.6774 217.5262 Red. masses -- 1.1411 1.7752 1.2491 Frc consts -- 0.0099 0.0176 0.0348 IR Inten -- 149.4046 0.1639 0.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 2 1 -0.01 0.00 0.00 -0.06 0.16 -0.16 -0.22 0.23 -0.14 3 1 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.42 4 1 0.01 0.00 0.00 0.06 -0.16 -0.16 0.22 -0.23 -0.14 5 6 0.01 0.00 -0.01 -0.08 0.00 0.04 0.05 0.01 -0.03 6 1 0.00 -0.01 0.00 0.04 0.17 -0.12 0.20 0.23 -0.15 7 1 0.00 0.02 -0.02 0.04 -0.16 0.20 0.20 -0.20 0.07 8 1 0.03 0.00 -0.01 -0.36 -0.01 0.03 -0.21 0.02 -0.03 9 6 -0.01 0.00 -0.01 0.08 0.00 0.04 -0.05 -0.01 -0.03 10 1 -0.03 0.00 -0.01 0.36 0.01 0.03 0.21 -0.02 -0.03 11 1 0.00 -0.02 -0.02 -0.04 0.16 0.20 -0.20 0.20 0.07 12 1 0.00 0.01 0.00 -0.04 -0.17 -0.12 -0.20 -0.23 -0.15 13 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.05 14 1 -0.04 -0.01 0.00 0.07 0.20 0.26 -0.03 -0.08 -0.11 15 1 0.04 0.01 0.00 -0.07 -0.20 0.26 0.03 0.08 -0.11 16 8 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 0.09 17 1 0.00 0.00 -0.99 0.00 0.00 -0.31 0.00 0.00 0.14 18 7 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 271.7327 272.9173 290.9157 Red. masses -- 1.1582 1.0358 2.3697 Frc consts -- 0.0504 0.0455 0.1182 IR Inten -- 1.5688 0.5612 2.7130 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.12 0.11 0.00 2 1 0.05 -0.01 0.00 -0.23 0.31 -0.23 -0.22 0.10 0.00 3 1 0.01 -0.05 0.00 0.00 0.00 0.43 -0.02 0.26 0.00 4 1 0.05 -0.01 0.00 0.23 -0.31 -0.23 -0.22 0.10 0.00 5 6 -0.02 0.04 -0.02 -0.02 0.01 -0.01 0.11 -0.10 0.03 6 1 -0.22 -0.25 0.15 -0.15 -0.18 0.10 0.01 -0.25 0.24 7 1 -0.22 0.33 -0.21 -0.15 0.19 -0.13 0.01 0.03 -0.10 8 1 0.37 0.07 0.01 0.23 0.02 0.00 0.38 -0.15 0.00 9 6 -0.02 0.04 0.02 0.02 -0.01 -0.01 0.11 -0.10 -0.03 10 1 0.37 0.07 -0.01 -0.23 -0.02 0.00 0.38 -0.15 0.00 11 1 -0.22 0.33 0.21 0.15 -0.19 -0.13 0.01 0.03 0.10 12 1 -0.22 -0.25 -0.15 0.15 0.18 0.10 0.01 -0.25 -0.24 13 6 -0.02 -0.01 0.00 0.00 0.00 0.04 0.01 -0.02 0.00 14 1 -0.05 -0.01 0.00 0.00 0.05 0.07 0.08 -0.02 0.00 15 1 -0.05 -0.01 0.00 0.00 -0.05 0.07 0.08 -0.02 0.00 16 8 0.02 -0.07 0.00 0.00 0.00 0.00 -0.11 0.14 0.00 17 1 0.00 -0.11 0.00 0.00 0.00 0.04 -0.03 0.28 0.00 18 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 361.5721 388.8626 440.5396 Red. masses -- 2.2442 2.9000 2.5025 Frc consts -- 0.1729 0.2584 0.2861 IR Inten -- 0.0956 4.3683 0.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 -0.06 0.17 0.00 0.14 -0.03 0.00 2 1 -0.13 -0.06 0.20 -0.17 0.16 0.00 0.28 -0.04 0.01 3 1 0.00 0.00 0.27 0.04 0.32 0.00 0.00 -0.24 0.00 4 1 0.13 0.06 0.20 -0.17 0.16 0.00 0.28 -0.04 -0.01 5 6 -0.17 0.00 0.00 -0.13 -0.10 0.09 0.04 -0.04 0.16 6 1 -0.22 -0.08 -0.13 -0.19 -0.19 0.11 0.05 -0.01 0.35 7 1 -0.23 0.09 0.13 -0.19 0.00 0.28 0.07 -0.08 0.26 8 1 -0.25 0.01 0.01 -0.15 -0.24 -0.01 0.08 -0.25 0.01 9 6 0.17 0.00 0.00 -0.13 -0.10 -0.09 0.04 -0.04 -0.16 10 1 0.25 -0.01 0.01 -0.15 -0.24 0.01 0.08 -0.25 -0.01 11 1 0.23 -0.09 0.13 -0.19 0.00 -0.28 0.07 -0.08 -0.26 12 1 0.22 0.07 -0.13 -0.19 -0.19 -0.11 0.05 -0.02 -0.35 13 6 0.00 0.00 -0.16 0.10 0.05 0.00 -0.14 0.08 0.00 14 1 0.05 -0.20 -0.29 0.07 0.05 0.00 -0.18 0.07 -0.01 15 1 -0.05 0.20 -0.30 0.07 0.05 0.00 -0.18 0.07 0.01 16 8 0.00 0.00 -0.02 0.20 -0.04 0.00 -0.07 -0.03 0.00 17 1 0.00 0.00 -0.07 0.13 -0.15 0.00 -0.12 -0.11 0.00 18 7 0.00 0.00 0.01 0.04 0.04 0.00 -0.03 0.14 0.00 10 11 12 A A A Frequencies -- 448.6551 552.3527 738.1865 Red. masses -- 2.2789 3.4424 3.6954 Frc consts -- 0.2703 0.6188 1.1864 IR Inten -- 0.0052 14.5079 11.6017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.23 -0.17 0.00 -0.12 -0.10 0.00 2 1 -0.17 -0.18 0.25 -0.15 -0.16 -0.01 -0.10 -0.11 0.00 3 1 0.00 0.00 0.21 -0.26 -0.23 0.00 -0.15 -0.14 0.00 4 1 0.17 0.18 0.25 -0.15 -0.16 0.01 -0.10 -0.11 0.00 5 6 0.00 -0.15 -0.08 0.06 0.01 0.01 -0.01 0.15 0.22 6 1 0.00 -0.15 0.02 0.14 0.14 0.24 -0.03 0.13 0.17 7 1 0.00 -0.16 0.03 0.16 -0.13 -0.19 -0.01 0.16 0.20 8 1 -0.01 -0.28 -0.18 0.21 0.00 0.01 -0.02 0.14 0.22 9 6 0.00 0.15 -0.08 0.06 0.01 -0.01 -0.01 0.15 -0.22 10 1 0.01 0.28 -0.18 0.21 0.00 -0.01 -0.02 0.14 -0.22 11 1 0.00 0.16 0.03 0.16 -0.12 0.19 -0.01 0.16 -0.20 12 1 0.00 0.15 0.02 0.14 0.14 -0.24 -0.03 0.13 -0.17 13 6 0.00 0.00 0.10 0.00 0.17 0.00 0.17 -0.22 0.00 14 1 -0.10 0.24 0.26 0.00 0.18 0.00 0.20 -0.20 0.01 15 1 0.10 -0.24 0.26 0.00 0.18 0.00 0.20 -0.20 -0.01 16 8 0.00 0.00 0.02 0.21 0.01 0.00 -0.03 -0.01 0.00 17 1 0.00 0.00 0.07 0.05 -0.28 0.00 0.17 0.34 0.00 18 7 0.00 0.00 -0.15 -0.19 0.01 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 885.4659 925.3563 974.8025 Red. masses -- 2.5970 2.8127 2.4567 Frc consts -- 1.1997 1.4190 1.3754 IR Inten -- 66.4820 19.0260 6.5006 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 0.00 0.00 0.00 -0.06 0.18 0.09 0.00 2 1 0.28 0.09 0.03 -0.26 -0.23 0.09 -0.05 0.08 0.00 3 1 -0.18 -0.25 0.00 0.00 0.00 0.11 0.29 0.26 0.00 4 1 0.28 0.09 -0.03 0.26 0.23 0.09 -0.05 0.08 0.00 5 6 -0.04 -0.03 -0.08 0.00 0.14 0.15 -0.05 0.01 0.10 6 1 0.06 0.14 0.26 -0.04 0.09 0.21 0.06 0.18 0.08 7 1 0.07 -0.19 -0.17 0.02 0.11 0.24 0.07 -0.16 -0.35 8 1 0.10 -0.13 -0.15 -0.01 -0.10 -0.04 0.11 0.24 0.27 9 6 -0.04 -0.03 0.08 0.00 -0.14 0.15 -0.05 0.01 -0.10 10 1 0.10 -0.13 0.15 0.01 0.10 -0.04 0.11 0.24 -0.27 11 1 0.07 -0.19 0.17 -0.02 -0.11 0.24 0.07 -0.16 0.35 12 1 0.06 0.14 -0.26 0.04 -0.09 0.21 0.06 0.18 -0.08 13 6 0.16 -0.14 0.00 0.00 0.00 -0.08 -0.04 0.02 0.00 14 1 0.09 -0.09 0.03 -0.23 0.30 0.11 0.05 0.00 -0.01 15 1 0.09 -0.09 -0.03 0.23 -0.30 0.11 0.05 0.00 0.01 16 8 0.00 -0.02 0.00 0.00 0.00 0.01 0.03 0.02 0.00 17 1 0.20 0.33 0.00 0.00 0.00 0.04 -0.07 -0.17 0.00 18 7 -0.20 0.12 0.00 0.00 0.00 -0.24 -0.13 -0.19 0.00 16 17 18 A A A Frequencies -- 1068.2298 1078.9400 1117.3216 Red. masses -- 1.2518 1.1960 1.5303 Frc consts -- 0.8416 0.8203 1.1256 IR Inten -- 1.6270 0.3254 40.3131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.07 -0.05 0.10 0.00 2 1 -0.17 -0.17 0.06 -0.23 -0.23 0.09 0.37 0.02 0.07 3 1 0.00 0.00 0.12 0.00 0.00 0.15 -0.40 -0.43 0.00 4 1 0.17 0.17 0.06 0.23 0.23 0.09 0.37 0.02 -0.07 5 6 -0.06 0.03 -0.01 -0.02 -0.06 0.04 0.04 -0.02 0.03 6 1 0.05 0.20 0.32 0.07 0.07 -0.17 -0.03 -0.14 -0.23 7 1 0.10 -0.19 -0.12 -0.01 -0.08 -0.34 -0.06 0.11 0.03 8 1 0.15 -0.11 -0.11 0.05 0.30 0.31 -0.10 0.11 0.12 9 6 0.06 -0.03 -0.01 0.02 0.06 0.04 0.04 -0.02 -0.03 10 1 -0.15 0.11 -0.11 -0.05 -0.30 0.31 -0.10 0.11 -0.12 11 1 -0.10 0.19 -0.12 0.01 0.08 -0.34 -0.06 0.11 -0.03 12 1 -0.05 -0.20 0.32 -0.07 -0.07 -0.17 -0.03 -0.14 0.23 13 6 0.00 0.00 0.10 0.00 0.00 -0.03 -0.08 -0.07 0.00 14 1 0.15 -0.36 -0.14 -0.04 0.09 0.04 0.04 -0.08 0.00 15 1 -0.15 0.36 -0.14 0.04 -0.09 0.04 0.04 -0.08 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.07 0.08 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.24 0.00 18 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.00 19 20 21 A A A Frequencies -- 1170.2837 1173.9478 1213.6254 Red. masses -- 1.3814 3.0951 1.1856 Frc consts -- 1.1146 2.5132 1.0289 IR Inten -- 2.4728 39.6248 52.7238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.05 0.06 0.00 0.02 0.00 0.00 2 1 -0.19 -0.20 0.06 0.20 0.01 0.05 -0.03 0.00 0.00 3 1 0.00 0.00 0.13 -0.24 -0.21 0.00 0.04 0.03 0.00 4 1 0.19 0.20 0.06 0.20 0.01 -0.05 -0.03 0.00 0.00 5 6 0.08 0.00 0.01 0.02 -0.04 0.03 0.00 0.06 -0.03 6 1 -0.06 -0.23 -0.27 0.03 -0.03 -0.17 -0.04 0.01 0.18 7 1 -0.09 0.24 0.22 -0.06 0.07 -0.07 0.04 -0.01 0.16 8 1 -0.17 0.03 0.03 -0.04 0.16 0.18 0.00 -0.19 -0.21 9 6 -0.08 0.00 0.01 0.02 -0.04 -0.03 0.00 0.06 0.03 10 1 0.17 -0.03 0.03 -0.04 0.16 -0.18 0.00 -0.19 0.21 11 1 0.09 -0.24 0.22 -0.06 0.07 0.07 0.04 -0.01 -0.16 12 1 0.06 0.23 -0.27 0.03 -0.03 0.17 -0.04 0.01 -0.18 13 6 0.00 0.00 0.11 0.22 0.22 0.00 0.03 -0.04 0.00 14 1 -0.02 -0.34 -0.12 0.34 0.22 0.01 0.26 -0.06 0.00 15 1 0.02 0.34 -0.12 0.34 0.21 -0.01 0.26 -0.06 0.00 16 8 0.00 0.00 -0.03 -0.18 -0.16 0.00 -0.02 0.05 0.00 17 1 0.00 0.00 -0.01 -0.24 -0.25 0.00 -0.39 -0.64 0.00 18 7 0.00 0.00 -0.02 -0.02 -0.03 0.00 -0.02 -0.04 0.00 22 23 24 A A A Frequencies -- 1242.9190 1289.9720 1310.2266 Red. masses -- 1.3326 1.9587 2.0082 Frc consts -- 1.2129 1.9204 2.0312 IR Inten -- 1.3390 27.9016 14.4074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.07 0.02 0.00 -0.06 0.08 0.00 2 1 -0.18 -0.21 0.07 -0.08 0.00 0.00 0.27 -0.07 0.11 3 1 0.00 0.00 0.15 0.08 0.04 0.00 -0.26 -0.22 0.00 4 1 0.18 0.21 0.07 -0.08 0.00 0.00 0.27 -0.07 -0.11 5 6 0.02 0.01 -0.04 0.09 0.06 -0.01 -0.06 0.07 -0.01 6 1 -0.03 -0.06 0.05 -0.14 -0.29 -0.06 -0.04 0.10 0.25 7 1 0.00 0.05 0.15 -0.01 0.20 0.30 0.14 -0.21 0.04 8 1 -0.04 -0.08 -0.11 -0.24 -0.16 -0.17 0.16 -0.18 -0.19 9 6 -0.02 -0.01 -0.04 0.09 0.06 0.01 -0.06 0.07 0.01 10 1 0.04 0.08 -0.11 -0.24 -0.16 0.17 0.16 -0.18 0.19 11 1 0.00 -0.05 0.15 -0.01 0.20 -0.30 0.14 -0.21 -0.04 12 1 0.03 0.06 0.05 -0.14 -0.29 0.06 -0.04 0.10 -0.25 13 6 0.00 0.00 -0.08 0.00 0.06 0.00 -0.04 0.08 0.00 14 1 0.52 0.24 0.11 -0.03 0.07 0.00 -0.05 0.02 -0.04 15 1 -0.52 -0.24 0.11 -0.03 0.07 0.00 -0.05 0.02 0.04 16 8 0.00 0.00 0.05 0.01 -0.05 0.00 0.00 -0.04 0.00 17 1 0.00 0.00 0.00 0.23 0.36 0.00 0.19 0.32 0.00 18 7 0.00 0.00 0.10 -0.17 -0.12 0.00 0.13 -0.17 0.00 25 26 27 A A A Frequencies -- 1335.0838 1446.1530 1451.7955 Red. masses -- 1.4923 1.1391 1.1528 Frc consts -- 1.5671 1.4036 1.4315 IR Inten -- 3.9422 6.5079 5.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.07 -0.06 0.00 2 1 0.08 0.18 -0.06 0.01 0.02 -0.01 0.42 0.20 -0.15 3 1 0.00 0.00 -0.23 0.00 0.00 -0.01 0.27 0.43 0.00 4 1 -0.08 -0.18 -0.06 -0.01 -0.02 -0.01 0.42 0.20 0.15 5 6 0.00 -0.01 0.06 0.00 -0.05 -0.05 0.00 -0.02 -0.03 6 1 0.03 0.02 -0.16 0.17 0.23 0.30 0.05 0.06 0.14 7 1 -0.03 0.04 -0.14 -0.18 0.21 0.33 -0.06 0.08 0.16 8 1 0.00 0.04 0.09 0.02 0.30 0.21 -0.01 0.12 0.08 9 6 0.00 0.01 0.06 0.00 0.05 -0.05 0.00 -0.02 0.03 10 1 0.00 -0.04 0.09 -0.02 -0.30 0.21 -0.01 0.12 -0.08 11 1 0.03 -0.04 -0.14 0.18 -0.21 0.33 -0.06 0.08 -0.16 12 1 -0.03 -0.02 -0.16 -0.17 -0.23 0.30 0.05 0.06 -0.14 13 6 0.00 0.00 0.04 0.00 0.00 0.00 -0.04 0.01 0.00 14 1 0.59 -0.08 0.00 0.03 -0.01 0.00 0.18 -0.04 -0.02 15 1 -0.59 0.08 0.00 -0.03 0.01 0.00 0.18 -0.04 0.02 16 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.09 0.00 18 7 0.00 0.00 -0.16 0.00 0.00 -0.04 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1455.3746 1483.1584 1497.1823 Red. masses -- 1.2142 1.0454 1.0449 Frc consts -- 1.5153 1.3549 1.3799 IR Inten -- 3.0596 0.0023 3.8959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 -0.03 0.03 -0.03 0.00 2 1 -0.02 0.04 -0.04 0.22 -0.06 0.03 -0.15 0.43 -0.32 3 1 0.03 0.03 0.00 0.00 0.00 0.35 -0.18 -0.32 0.00 4 1 -0.02 0.04 0.04 -0.22 0.06 0.03 -0.15 0.43 0.32 5 6 -0.01 0.02 0.04 -0.02 -0.02 0.02 -0.02 0.01 -0.01 6 1 -0.08 -0.11 -0.26 0.18 0.27 -0.30 -0.03 -0.04 -0.08 7 1 0.10 -0.13 -0.24 -0.13 0.16 0.08 0.07 -0.12 0.21 8 1 0.03 -0.19 -0.12 0.30 -0.19 -0.12 0.21 0.09 0.06 9 6 -0.01 0.02 -0.04 0.02 0.02 0.02 -0.02 0.01 0.01 10 1 0.03 -0.19 0.12 -0.30 0.19 -0.12 0.21 0.09 -0.06 11 1 0.10 -0.13 0.24 0.13 -0.16 0.08 0.07 -0.12 -0.21 12 1 -0.08 -0.11 0.26 -0.18 -0.27 -0.30 -0.03 -0.04 0.08 13 6 -0.10 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.49 -0.11 -0.06 0.00 0.00 0.00 -0.02 -0.04 -0.04 15 1 0.49 -0.11 0.06 0.00 0.00 0.00 -0.02 -0.04 0.04 16 8 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.15 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 7 0.00 0.05 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1501.9074 1508.1533 1513.5775 Red. masses -- 1.0394 1.1073 1.1616 Frc consts -- 1.3814 1.4839 1.5679 IR Inten -- 0.4116 17.8030 21.4862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 0.03 0.00 0.03 0.03 0.00 2 1 0.15 -0.03 0.02 -0.15 -0.11 0.09 -0.18 -0.11 0.08 3 1 0.00 0.00 0.22 -0.07 -0.13 0.00 -0.10 -0.17 0.00 4 1 -0.15 0.03 0.02 -0.15 -0.11 -0.09 -0.18 -0.11 -0.08 5 6 0.03 -0.01 0.01 -0.01 -0.03 -0.01 0.01 -0.01 -0.05 6 1 0.08 0.10 0.21 0.24 0.34 -0.07 -0.08 -0.13 0.33 7 1 -0.16 0.24 -0.35 -0.22 0.27 0.21 0.06 -0.09 0.11 8 1 -0.40 -0.13 -0.08 0.20 -0.04 -0.03 -0.15 0.30 0.19 9 6 -0.03 0.01 0.01 -0.01 -0.03 0.01 0.01 -0.01 0.05 10 1 0.40 0.13 -0.08 0.20 -0.04 0.03 -0.15 0.30 -0.19 11 1 0.16 -0.24 -0.35 -0.22 0.27 -0.21 0.06 -0.09 -0.11 12 1 -0.08 -0.10 0.21 0.24 0.34 0.07 -0.08 -0.13 -0.33 13 6 0.00 0.00 0.00 -0.05 0.02 0.00 -0.07 -0.01 0.00 14 1 -0.01 0.01 0.00 0.20 -0.11 -0.08 0.30 0.11 0.09 15 1 0.01 -0.01 0.00 0.20 -0.11 0.08 0.30 0.11 -0.09 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 17 1 0.00 0.00 0.00 0.07 0.10 0.00 0.06 0.10 0.00 18 7 0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 0.03 0.00 34 35 36 A A A Frequencies -- 1518.5581 1536.9597 1552.3522 Red. masses -- 1.0540 1.0578 1.0927 Frc consts -- 1.4320 1.4723 1.5514 IR Inten -- 35.7567 51.4694 14.4886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 2 1 0.41 -0.06 0.04 0.07 -0.22 0.16 0.01 0.12 -0.09 3 1 0.00 0.00 0.56 0.12 0.19 0.00 -0.03 -0.05 0.00 4 1 -0.41 0.07 0.04 0.07 -0.22 -0.16 0.01 0.12 0.09 5 6 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.01 6 1 -0.14 -0.19 0.08 -0.07 -0.10 -0.25 0.07 0.11 -0.04 7 1 0.14 -0.18 0.06 0.13 -0.19 0.30 -0.07 0.10 -0.07 8 1 -0.02 0.17 0.11 0.36 0.09 0.06 0.00 -0.12 -0.08 9 6 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 10 1 0.02 -0.17 0.12 0.36 0.09 -0.06 0.00 -0.12 0.08 11 1 -0.14 0.18 0.06 0.13 -0.19 -0.30 -0.07 0.10 0.07 12 1 0.14 0.19 0.08 -0.07 -0.10 0.25 0.07 0.11 0.04 13 6 0.00 0.00 0.01 0.01 -0.03 0.00 -0.03 -0.07 0.00 14 1 0.07 -0.01 0.00 -0.01 0.14 0.11 0.08 0.51 0.39 15 1 -0.07 0.01 0.00 -0.01 0.14 -0.11 0.08 0.51 -0.39 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 18 7 0.00 0.00 -0.05 -0.04 0.02 0.00 0.01 -0.02 0.00 37 38 39 A A A Frequencies -- 3030.3521 3086.2058 3088.0927 Red. masses -- 1.0542 1.1121 1.0310 Frc consts -- 5.7039 6.2407 5.7929 IR Inten -- 19.7183 12.1005 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 2 1 0.00 0.02 0.03 0.00 -0.01 -0.02 -0.02 0.32 0.47 3 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.43 -0.30 0.00 4 1 0.00 0.02 -0.03 0.00 0.01 -0.02 -0.02 0.32 -0.47 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.01 -0.01 0.00 0.05 -0.03 0.00 -0.10 0.07 -0.01 7 1 -0.01 -0.01 0.00 -0.05 -0.03 0.00 0.07 0.05 0.00 8 1 0.00 0.01 -0.01 0.00 0.05 -0.07 0.00 -0.08 0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.01 0.01 0.00 -0.05 -0.07 0.00 -0.08 -0.11 11 1 -0.01 -0.01 0.00 0.05 0.03 0.00 0.07 0.05 0.00 12 1 0.01 -0.01 0.00 -0.05 0.03 0.00 -0.10 0.07 0.01 13 6 0.00 0.06 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 14 1 -0.03 -0.39 0.59 -0.02 -0.39 0.57 0.00 0.01 -0.02 15 1 -0.03 -0.39 -0.59 0.02 0.39 0.57 0.00 0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 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 40 41 42 A A A Frequencies -- 3093.8408 3098.6435 3186.0785 Red. masses -- 1.0329 1.0327 1.1090 Frc consts -- 5.8248 5.8421 6.6325 IR Inten -- 3.7001 1.7116 0.0515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.08 2 1 0.00 0.01 0.01 -0.01 0.10 0.14 -0.03 0.34 0.48 3 1 0.00 0.00 0.00 0.12 -0.08 0.00 0.00 0.00 -0.01 4 1 0.00 -0.01 0.01 -0.01 0.10 -0.14 0.03 -0.34 0.48 5 6 -0.01 0.01 0.03 -0.01 0.01 0.03 0.02 -0.03 0.02 6 1 0.35 -0.23 0.02 0.33 -0.22 0.02 -0.23 0.15 -0.01 7 1 -0.27 -0.19 0.00 -0.26 -0.18 0.00 0.03 0.02 0.00 8 1 0.00 0.27 -0.36 0.00 0.27 -0.36 0.01 0.16 -0.21 9 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 -0.02 0.03 0.02 10 1 0.00 -0.27 -0.36 0.00 0.27 0.36 -0.01 -0.16 -0.21 11 1 0.27 0.19 0.00 -0.26 -0.18 0.00 -0.03 -0.02 0.00 12 1 -0.35 0.23 0.02 0.33 -0.22 -0.02 0.23 -0.15 -0.01 13 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.06 -0.09 0.00 0.02 -0.03 0.00 -0.01 0.01 15 1 0.00 -0.06 -0.09 0.00 0.02 0.03 0.00 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3189.1450 3189.3208 3193.5777 Red. masses -- 1.1091 1.1087 1.1081 Frc consts -- 6.6463 6.6443 6.6587 IR Inten -- 0.2524 1.3409 0.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 0.00 0.00 -0.05 -0.04 0.05 0.00 2 1 0.01 -0.14 -0.22 -0.02 0.22 0.31 0.01 -0.15 -0.23 3 1 0.49 -0.33 0.00 0.00 0.00 -0.01 0.49 -0.33 0.00 4 1 0.01 -0.14 0.22 0.02 -0.22 0.31 0.01 -0.15 0.23 5 6 0.02 -0.04 0.02 -0.02 0.04 -0.03 -0.02 0.04 -0.02 6 1 -0.30 0.19 -0.01 0.34 -0.22 0.01 0.29 -0.19 0.01 7 1 0.05 0.02 0.00 -0.04 -0.02 0.00 -0.06 -0.03 0.00 8 1 0.00 0.22 -0.29 -0.01 -0.25 0.34 -0.01 -0.21 0.28 9 6 0.02 -0.04 -0.02 0.02 -0.04 -0.03 -0.02 0.04 0.02 10 1 0.00 0.21 0.28 0.01 0.26 0.34 -0.01 -0.21 -0.28 11 1 0.05 0.02 0.00 0.04 0.02 0.00 -0.06 -0.03 0.00 12 1 -0.29 0.19 0.01 -0.34 0.22 0.01 0.29 -0.19 -0.01 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 0.00 -0.01 0.02 0.00 -0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 -- 3213.9708 3217.4488 3825.9694 Red. masses -- 1.1083 1.1078 1.0672 Frc consts -- 6.7454 6.7569 9.2040 IR Inten -- 0.0014 1.2552 140.9110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.02 -0.01 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 -0.06 -0.03 0.01 -0.06 -0.03 0.01 0.00 0.00 0.00 6 1 0.22 -0.15 0.01 0.23 -0.16 0.01 0.00 0.00 0.00 7 1 0.51 0.36 -0.01 0.50 0.36 0.00 0.00 0.00 0.00 8 1 -0.01 0.12 -0.15 -0.01 0.11 -0.14 0.00 0.00 0.00 9 6 0.06 0.03 0.01 -0.06 -0.03 -0.01 0.00 0.00 0.00 10 1 0.01 -0.12 -0.15 -0.01 0.11 0.14 0.00 0.00 0.00 11 1 -0.51 -0.36 -0.01 0.51 0.36 0.00 0.00 0.00 0.00 12 1 -0.22 0.15 0.01 0.23 -0.16 -0.01 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 -0.47 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 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 394.61656 659.67288 662.06948 X 0.99995 -0.00965 -0.00001 Y 0.00965 0.99995 0.00007 Z 0.00001 -0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21949 0.13130 0.13082 Rotational constants (GHZ): 4.57340 2.73581 2.72591 1 imaginary frequencies ignored. Zero-point vibrational energy 441284.0 (Joules/Mol) 105.46942 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.58 312.97 390.96 392.67 418.56 (Kelvin) 520.22 559.49 633.84 645.51 794.71 1062.08 1273.99 1331.38 1402.52 1536.94 1552.35 1607.57 1683.78 1689.05 1746.13 1788.28 1855.98 1885.12 1920.89 2080.69 2088.81 2093.96 2133.93 2154.11 2160.91 2169.89 2177.70 2184.86 2211.34 2233.49 4360.00 4440.36 4443.07 4451.34 4458.25 4584.05 4588.46 4588.72 4594.84 4624.18 4629.19 5504.71 Zero-point correction= 0.168076 (Hartree/Particle) Thermal correction to Energy= 0.175338 Thermal correction to Enthalpy= 0.176282 Thermal correction to Gibbs Free Energy= 0.137742 Sum of electronic and zero-point Energies= -289.225143 Sum of electronic and thermal Energies= -289.217881 Sum of electronic and thermal Enthalpies= -289.216937 Sum of electronic and thermal Free Energies= -289.255478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.026 26.877 81.115 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.647 Vibrational 108.249 20.915 15.062 Vibration 1 0.612 1.924 2.951 Vibration 2 0.646 1.814 1.980 Vibration 3 0.675 1.725 1.585 Vibration 4 0.676 1.723 1.578 Vibration 5 0.687 1.691 1.469 Vibration 6 0.736 1.551 1.115 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 0.439975D-63 -63.356572 -145.883897 Total V=0 0.897336D+14 13.952955 32.127866 Vib (Bot) 0.880835D-76 -76.055106 -175.123352 Vib (Bot) 1 0.157222D+01 0.196514 0.452491 Vib (Bot) 2 0.910271D+00 -0.040829 -0.094012 Vib (Bot) 3 0.710590D+00 -0.148381 -0.341660 Vib (Bot) 4 0.707075D+00 -0.150535 -0.346619 Vib (Bot) 5 0.657021D+00 -0.182421 -0.420039 Vib (Bot) 6 0.506396D+00 -0.295510 -0.680437 Vib (Bot) 7 0.462058D+00 -0.335303 -0.772065 Vib (Bot) 8 0.392239D+00 -0.406449 -0.935884 Vib (Bot) 9 0.382642D+00 -0.417207 -0.960655 Vib (Bot) 10 0.283475D+00 -0.547486 -1.260633 Vib (V=0) 0.179647D+02 1.254421 2.888411 Vib (V=0) 1 0.214981D+01 0.332401 0.765381 Vib (V=0) 2 0.153855D+01 0.187113 0.430843 Vib (V=0) 3 0.136887D+01 0.136363 0.313987 Vib (V=0) 4 0.136600D+01 0.135450 0.311886 Vib (V=0) 5 0.132564D+01 0.122425 0.281893 Vib (V=0) 6 0.121164D+01 0.083375 0.191978 Vib (V=0) 7 0.118081D+01 0.072179 0.166198 Vib (V=0) 8 0.113549D+01 0.055185 0.127067 Vib (V=0) 9 0.112961D+01 0.052930 0.121877 Vib (V=0) 10 0.107477D+01 0.031315 0.072104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148611D+06 5.172050 11.909086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001684 0.000001463 0.000000344 2 1 0.000000302 0.000000101 -0.000000408 3 1 -0.000000193 -0.000000079 -0.000000101 4 1 0.000000397 0.000000130 0.000000200 5 6 -0.000000921 0.000000193 0.000003056 6 1 -0.000000349 0.000000709 -0.000000185 7 1 0.000000348 -0.000000162 -0.000000722 8 1 0.000000174 -0.000000159 0.000000178 9 6 -0.000000496 0.000000250 -0.000003133 10 1 0.000000001 -0.000000031 -0.000000083 11 1 0.000000088 -0.000000239 0.000000681 12 1 -0.000000126 0.000000595 0.000000145 13 6 -0.000000620 0.000002063 0.000000261 14 1 0.000000022 -0.000000886 0.000000089 15 1 -0.000000071 -0.000000812 -0.000000294 16 8 0.000000379 -0.000000808 -0.000000341 17 1 -0.000000395 0.000000078 0.000000225 18 7 0.000003142 -0.000002406 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000000975 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 0.00105 0.00295 0.00305 0.00393 Eigenvalues --- 0.00923 0.01116 0.01580 0.01701 0.01703 Eigenvalues --- 0.04155 0.05345 0.06265 0.06376 0.06640 Eigenvalues --- 0.06764 0.06789 0.07169 0.07794 0.07893 Eigenvalues --- 0.10788 0.10985 0.11094 0.11528 0.12003 Eigenvalues --- 0.12373 0.13718 0.13965 0.19497 0.19744 Eigenvalues --- 0.22168 0.28335 0.40840 0.42381 0.43514 Eigenvalues --- 0.57679 0.62491 0.65737 0.67293 0.77688 Eigenvalues --- 0.80865 0.81674 0.87867 0.90993 0.91090 Eigenvalues --- 0.93318 0.94329 1.11797 Eigenvalue 1 is -8.40D-04 should be greater than 0.000000 Eigenvector: Z17 Z16 X14 X15 Z13 1 0.93147 -0.27731 0.10818 -0.10818 -0.07317 Y15 Y14 X11 X7 X12 1 -0.05002 0.05002 -0.04923 0.04920 -0.04877 Angle between quadratic step and forces= 84.67 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000013 0.000000 -0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.97649 0.00000 0.00000 0.00000 0.00000 2.97649 Y1 1.74194 0.00000 0.00000 0.00000 0.00000 1.74195 Z1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 X2 2.91937 0.00000 0.00000 0.00000 -0.00001 2.91937 Y2 2.91921 0.00000 0.00000 0.00001 0.00001 2.91922 Z2 1.69009 0.00000 0.00000 0.00000 0.00000 1.69009 X3 4.69218 0.00000 0.00000 0.00000 0.00000 4.69218 Y3 0.60272 0.00000 0.00000 0.00000 0.00000 0.60272 Z3 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 X4 2.91938 0.00000 0.00000 0.00001 0.00001 2.91939 Y4 2.91869 0.00000 0.00000 0.00000 0.00000 2.91869 Z4 -1.69097 0.00000 0.00000 0.00000 0.00000 -1.69097 X5 0.78368 0.00000 0.00000 0.00000 0.00001 0.78370 Y5 -1.65166 0.00000 0.00000 -0.00001 -0.00001 -1.65167 Z5 -2.33442 0.00000 0.00000 0.00001 0.00000 -2.33441 X6 2.49558 0.00000 0.00000 0.00001 0.00002 2.49560 Y6 -2.79522 0.00000 0.00000 0.00001 0.00001 -2.79521 Z6 -2.28140 0.00000 0.00000 0.00001 0.00001 -2.28139 X7 -0.89200 0.00000 0.00000 0.00001 0.00002 -0.89198 Y7 -2.84200 0.00000 0.00000 -0.00002 -0.00002 -2.84202 Z7 -2.33538 0.00000 0.00000 0.00000 -0.00001 -2.33539 X8 0.79538 0.00000 0.00000 0.00000 0.00002 0.79540 Y8 -0.43671 0.00000 0.00000 -0.00001 -0.00001 -0.43672 Z8 -3.99892 0.00000 0.00000 0.00001 0.00000 -3.99892 X9 0.78367 0.00000 0.00000 -0.00001 -0.00002 0.78365 Y9 -1.65095 0.00000 0.00000 0.00000 0.00000 -1.65094 Z9 2.33493 0.00000 0.00000 -0.00001 -0.00002 2.33491 X10 0.79542 0.00000 0.00000 -0.00002 -0.00004 0.79538 Y10 -0.43549 0.00000 0.00000 0.00000 0.00000 -0.43549 Z10 3.99906 0.00000 0.00000 -0.00001 -0.00002 3.99904 X11 -0.89203 0.00000 0.00000 0.00000 -0.00002 -0.89205 Y11 -2.84125 0.00000 0.00000 -0.00001 0.00000 -2.84126 Z11 2.33627 0.00000 0.00000 -0.00001 -0.00002 2.33625 X12 2.49554 0.00000 0.00000 0.00000 -0.00002 2.49553 Y12 -2.79456 0.00000 0.00000 0.00001 0.00001 -2.79455 Z12 2.28224 0.00000 0.00000 0.00001 0.00001 2.28225 X13 -1.66237 0.00000 0.00000 0.00000 0.00000 -1.66236 Y13 1.59070 0.00000 0.00000 0.00000 0.00000 1.59071 Z13 -0.00025 0.00000 0.00000 -0.00002 -0.00005 -0.00030 X14 -1.57312 0.00000 0.00000 0.00005 0.00006 -1.57307 Y14 2.77936 0.00000 0.00000 0.00001 0.00001 2.77937 Z14 -1.69764 0.00000 0.00000 -0.00001 -0.00003 -1.69767 X15 -1.57318 0.00000 0.00000 -0.00004 -0.00004 -1.57322 Y15 2.77984 0.00000 0.00000 -0.00002 -0.00002 2.77982 Z15 1.69680 0.00000 0.00000 -0.00001 -0.00003 1.69677 X16 -3.66423 0.00000 0.00000 0.00000 0.00000 -3.66423 Y16 -0.10020 0.00000 0.00000 0.00000 0.00001 -0.10019 Z16 -0.00005 0.00000 0.00000 -0.00010 -0.00013 -0.00018 X17 -5.25811 0.00000 0.00000 0.00000 0.00000 -5.25811 Y17 0.79540 0.00000 0.00000 0.00001 0.00001 0.79541 Z17 0.00024 0.00000 0.00000 0.00032 0.00028 0.00052 X18 0.72865 0.00000 0.00000 0.00000 0.00000 0.72866 Y18 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 Z18 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.157623D-10 Optimization completed. -- Stationary point found. 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 22 minutes 46.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 18:22:35 2014.