Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5776. 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: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\OH\fre\KK_OH_fre.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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; ---------- KK_OH_freq ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.57509 0.9218 -0.00006 H 1.54491 1.54452 -0.89474 H 1.54483 1.54477 0.89444 H 2.483 0.31896 0.00006 C 0.41465 -0.87366 1.23559 C 0.41476 -0.87401 -1.23531 H -0.47208 -1.50356 1.23626 H 1.32055 -1.47882 1.20775 H 0.42082 -0.23048 2.11622 H 1.32065 -1.47916 -1.20722 H -0.47198 -1.50391 -1.23587 H 0.421 -0.23107 -2.11612 C -0.87969 0.84177 -0.00016 H -0.83252 1.47101 0.8979 H -0.83243 1.47078 -0.89837 N 0.38559 -0.00217 0.00002 O -1.93903 -0.05302 -0.00009 H -2.78247 0.42091 -0.00008 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 1.575087 0.921804 -0.000061 2 1 0 1.544905 1.544524 -0.894740 3 1 0 1.544830 1.544774 0.894441 4 1 0 2.482995 0.318955 0.000061 5 6 0 0.414654 -0.873663 1.235591 6 6 0 0.414758 -0.874008 -1.235309 7 1 0 -0.472082 -1.503556 1.236258 8 1 0 1.320547 -1.478822 1.207748 9 1 0 0.420824 -0.230483 2.116222 10 1 0 1.320650 -1.479156 -1.207223 11 1 0 -0.471976 -1.503905 -1.235873 12 1 0 0.420997 -0.231074 -2.116119 13 6 0 -0.879688 0.841766 -0.000155 14 1 0 -0.832522 1.471014 0.897895 15 1 0 -0.832431 1.470776 -0.898368 16 7 0 0.385589 -0.002169 0.000018 17 8 0 -1.939031 -0.053022 -0.000093 18 1 0 -2.782473 0.420913 -0.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090478 0.000000 3 H 1.090477 1.789181 0.000000 4 H 1.089827 1.784013 1.784013 0.000000 5 C 2.469239 3.415173 2.691193 2.688291 0.000000 6 C 2.469239 2.691192 3.415173 2.688290 2.470900 7 H 3.406135 4.230861 3.671115 3.685405 1.087689 8 H 2.699370 3.689365 3.048048 2.458006 1.089787 9 H 2.671842 3.671526 2.430571 3.005423 1.090518 10 H 2.699368 3.048045 3.689363 2.458004 2.674844 11 H 3.406136 3.671117 4.230861 3.685404 2.700269 12 H 2.671844 2.430573 3.671527 3.005426 3.412759 13 C 2.456079 2.678209 2.678210 3.403082 2.478928 14 H 2.627649 2.978440 2.378498 3.622982 2.677125 15 H 2.627636 2.378482 2.978424 3.622971 3.406669 16 N 1.506198 2.129992 2.129992 2.121846 1.512279 17 O 3.646822 3.935779 3.935788 4.437644 2.782121 18 H 4.386254 4.559508 4.559472 5.266455 3.663937 6 7 8 9 10 6 C 0.000000 7 H 2.700270 0.000000 8 H 2.674842 1.793026 0.000000 9 H 3.412759 1.786710 1.786946 0.000000 10 H 1.089786 3.030690 2.414971 3.662534 0.000000 11 H 1.087689 2.472131 3.030685 3.695299 1.793026 12 H 1.090518 3.695299 3.662534 4.232341 1.786946 13 C 2.478926 2.682423 3.418361 2.705569 3.418359 14 H 3.406669 3.015373 3.665139 2.439321 4.215587 15 H 2.677129 3.678740 4.215586 3.681397 3.665140 16 N 1.512279 2.125571 2.124444 2.128776 2.124444 17 O 2.782103 2.405110 3.757211 3.174775 3.757199 18 H 3.663999 3.251157 4.680023 3.894120 4.680072 11 12 13 14 15 11 H 0.000000 12 H 1.786710 0.000000 13 C 2.682424 2.705563 0.000000 14 H 3.678737 3.681398 1.097575 0.000000 15 H 3.015388 2.439322 1.097576 1.796263 0.000000 16 N 2.125572 2.128776 1.520905 2.111929 2.111927 17 O 2.405091 3.174744 1.386670 2.086488 2.086486 18 H 3.251231 3.894216 1.948771 2.389850 2.389936 16 17 18 16 N 0.000000 17 O 2.325176 0.000000 18 H 3.196188 0.967475 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 1.575087 0.921804 -0.000061 2 1 0 1.544905 1.544524 -0.894740 3 1 0 1.544830 1.544774 0.894441 4 1 0 2.482995 0.318955 0.000061 5 6 0 0.414654 -0.873663 1.235591 6 6 0 0.414758 -0.874008 -1.235309 7 1 0 -0.472082 -1.503556 1.236258 8 1 0 1.320547 -1.478822 1.207748 9 1 0 0.420824 -0.230483 2.116222 10 1 0 1.320650 -1.479156 -1.207223 11 1 0 -0.471976 -1.503905 -1.235873 12 1 0 0.420997 -0.231074 -2.116119 13 6 0 -0.879688 0.841766 -0.000155 14 1 0 -0.832522 1.471014 0.897895 15 1 0 -0.832431 1.470776 -0.898368 16 7 0 0.385589 -0.002169 0.000018 17 8 0 -1.939031 -0.053022 -0.000093 18 1 0 -2.782473 0.420913 -0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734039 2.7358135 2.7258992 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 286.0246081275 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. 17 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= 5.52D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 290 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 -- -0.66103 -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 0.29042 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47074 0.52043 0.55410 0.55676 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63979 0.67185 0.67428 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72179 0.72900 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 1.56040 1.62153 Alpha virt. eigenvalues -- 1.62395 1.63680 1.64524 1.65712 1.67054 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 1.92636 1.92947 1.93539 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15814 2.21488 Alpha virt. eigenvalues -- 2.23423 2.23955 2.35181 2.37440 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46872 2.46969 2.47493 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68968 2.70140 2.71338 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83452 2.98218 3.04609 3.05590 Alpha virt. eigenvalues -- 3.07432 3.21437 3.22078 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31200 3.32485 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 0.389000 0.389000 0.392238 -0.042128 -0.042129 2 H 0.389000 0.502752 -0.023730 -0.022780 0.004010 -0.003441 3 H 0.389000 -0.023730 0.502753 -0.022780 -0.003441 0.004010 4 H 0.392238 -0.022780 -0.022780 0.493766 -0.003016 -0.003015 5 C -0.042128 0.004010 -0.003441 -0.003016 4.939499 -0.046389 6 C -0.042129 -0.003441 0.004010 -0.003015 -0.046389 4.939499 7 H 0.003522 -0.000179 0.000012 0.000018 0.390759 -0.002389 8 H -0.003228 0.000021 -0.000392 0.003154 0.390355 -0.003538 9 H -0.002980 0.000014 0.003296 -0.000422 0.387622 0.003830 10 H -0.003228 -0.000392 0.000021 0.003155 -0.003538 0.390355 11 H 0.003522 0.000012 -0.000179 0.000018 -0.002389 0.390759 12 H -0.002980 0.003296 0.000014 -0.000422 0.003830 0.387622 13 C -0.041647 -0.003426 -0.003426 0.003578 -0.038958 -0.038960 14 H -0.001168 -0.000774 0.004545 -0.000104 -0.007941 0.005102 15 H -0.001167 0.004545 -0.000774 -0.000104 0.005102 -0.007941 16 N 0.240339 -0.028894 -0.028893 -0.028206 0.228407 0.228410 17 O 0.002133 0.000007 0.000007 -0.000078 -0.002414 -0.002415 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000177 0.000177 7 8 9 10 11 12 1 C 0.003522 -0.003228 -0.002980 -0.003228 0.003522 -0.002980 2 H -0.000179 0.000021 0.000014 -0.000392 0.000012 0.003296 3 H 0.000012 -0.000392 0.003296 0.000021 -0.000179 0.000014 4 H 0.000018 0.003154 -0.000422 0.003155 0.000018 -0.000422 5 C 0.390759 0.390355 0.387622 -0.003538 -0.002389 0.003830 6 C -0.002389 -0.003538 0.003830 0.390355 0.390759 0.387622 7 H 0.467675 -0.021765 -0.021473 -0.000407 0.002611 0.000030 8 H -0.021765 0.505810 -0.024496 0.003267 -0.000407 0.000046 9 H -0.021473 -0.024496 0.510640 0.000046 0.000030 -0.000202 10 H -0.000407 0.003267 0.000046 0.505810 -0.021765 -0.024496 11 H 0.002611 -0.000407 0.000030 -0.021765 0.467673 -0.021473 12 H 0.000030 0.000046 -0.000202 -0.024496 -0.021473 0.510638 13 C -0.005758 0.003904 -0.002214 0.003904 -0.005758 -0.002214 14 H -0.000192 -0.000082 0.004100 -0.000136 0.000275 -0.000080 15 H 0.000275 -0.000136 -0.000080 -0.000082 -0.000192 0.004100 16 N -0.027521 -0.029382 -0.029483 -0.029382 -0.027520 -0.029483 17 O 0.010293 0.000195 -0.000690 0.000195 0.010292 -0.000690 18 H -0.000243 0.000000 -0.000026 0.000000 -0.000243 -0.000026 13 14 15 16 17 18 1 C -0.041647 -0.001168 -0.001167 0.240339 0.002133 -0.000130 2 H -0.003426 -0.000774 0.004545 -0.028894 0.000007 -0.000003 3 H -0.003426 0.004545 -0.000774 -0.028893 0.000007 -0.000003 4 H 0.003578 -0.000104 -0.000104 -0.028206 -0.000078 0.000004 5 C -0.038958 -0.007941 0.005102 0.228407 -0.002414 0.000177 6 C -0.038960 0.005102 -0.007941 0.228410 -0.002415 0.000177 7 H -0.005758 -0.000192 0.000275 -0.027521 0.010293 -0.000243 8 H 0.003904 -0.000082 -0.000136 -0.029382 0.000195 0.000000 9 H -0.002214 0.004100 -0.000080 -0.029483 -0.000690 -0.000026 10 H 0.003904 -0.000136 -0.000082 -0.029382 0.000195 0.000000 11 H -0.005758 0.000275 -0.000192 -0.027520 0.010292 -0.000243 12 H -0.002214 -0.000080 0.004100 -0.029483 -0.000690 -0.000026 13 C 4.703081 0.385493 0.385496 0.221570 0.251842 -0.019185 14 H 0.385493 0.577870 -0.046735 -0.036486 -0.035975 -0.002099 15 H 0.385496 -0.046735 0.577871 -0.036490 -0.035978 -0.002097 16 N 0.221570 -0.036486 -0.036490 6.878200 -0.060061 0.004694 17 O 0.251842 -0.035975 -0.035978 -0.060061 8.082742 0.299670 18 H -0.019185 -0.002099 -0.002097 0.004694 0.299670 0.356672 Mulliken charges: 1 1 C -0.198826 2 H 0.179961 3 H 0.179960 4 H 0.184996 5 C -0.199547 6 C -0.199547 7 H 0.204732 8 H 0.176674 9 H 0.172487 10 H 0.176673 11 H 0.204734 12 H 0.172488 13 C 0.202678 14 H 0.154385 15 H 0.154386 16 N -0.409820 17 O -0.519076 18 H 0.362663 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346091 5 C 0.354345 6 C 0.354348 13 C 0.511449 16 N -0.409820 17 O -0.156413 APT charges: 1 1 C 0.185956 2 H 0.049407 3 H 0.049406 4 H 0.057590 5 C 0.175533 6 C 0.175534 7 H 0.080037 8 H 0.049487 9 H 0.044562 10 H 0.049487 11 H 0.080038 12 H 0.044563 13 C 0.662394 14 H -0.023546 15 H -0.023549 16 N -0.390698 17 O -0.608573 18 H 0.342371 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342359 5 C 0.349620 6 C 0.349622 13 C 0.615299 16 N -0.390698 17 O -0.266202 Electronic spatial extent (au): = 601.2148 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8161 Y= 1.3514 Z= 0.0001 Tot= 1.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3514 ZZ= -31.3129 XY= -3.2062 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2949 YY= -1.6667 ZZ= -2.6282 XY= -3.2062 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7949 YYY= 0.1127 ZZZ= 0.0006 XYY= -0.8882 XXY= 9.3876 XXZ= -0.0005 XZZ= 0.5615 YZZ= -1.1625 YYZ= -0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4740 YYYY= -186.6353 ZZZZ= -177.3296 XXXY= -21.9663 XXXZ= -0.0009 YYYX= -0.4780 YYYZ= 0.0025 ZZZX= -0.0041 ZZZY= -0.0013 XXYY= -77.1480 XXZZ= -90.6029 YYZZ= -56.1541 XXYZ= -0.0020 YYXZ= -0.0012 ZZXY= -0.5375 N-N= 2.860246081275D+02 E-N=-1.234261969699D+03 KE= 2.866392136441D+02 Exact polarizability: 54.373 -0.345 50.342 0.000 0.000 49.266 Approx polarizability: 71.431 0.230 69.232 0.000 0.000 66.417 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 --- -121.4464 -3.1157 -0.0014 -0.0009 -0.0006 4.0173 Low frequencies --- 5.0773 129.6686 217.5190 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5492486 3.0464205 274.5955980 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 -- -121.4457 129.6683 217.5185 Red. masses -- 1.1411 1.7751 1.2492 Frc consts -- 0.0099 0.0176 0.0348 IR Inten -- 149.4042 0.1634 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 -0.01 0.00 0.00 0.06 -0.16 0.16 -0.22 0.23 -0.14 4 1 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.42 5 6 -0.01 0.00 -0.01 -0.08 0.00 -0.04 -0.05 -0.01 -0.03 6 6 0.01 0.00 -0.01 0.08 0.00 -0.04 0.05 0.01 -0.03 7 1 0.00 -0.02 -0.02 0.04 -0.16 -0.20 -0.20 0.20 0.07 8 1 0.00 0.01 0.00 0.04 0.17 0.12 -0.20 -0.23 -0.15 9 1 -0.03 0.00 -0.01 -0.36 -0.01 -0.03 0.21 -0.02 -0.03 10 1 0.00 -0.01 0.00 -0.04 -0.17 0.12 0.20 0.23 -0.15 11 1 0.00 0.02 -0.02 -0.04 0.16 -0.20 0.20 -0.20 0.07 12 1 0.03 0.00 -0.01 0.36 0.01 -0.03 -0.21 0.02 -0.03 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 7 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 17 8 0.00 0.00 0.09 0.00 0.00 0.16 0.00 0.00 0.09 18 1 0.00 0.00 -0.99 0.00 0.00 0.31 0.00 0.00 0.14 4 5 6 A A A Frequencies -- 271.7224 272.9112 290.9140 Red. masses -- 1.1581 1.0358 2.3703 Frc consts -- 0.0504 0.0455 0.1182 IR Inten -- 1.5680 0.5614 2.7138 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 0.05 -0.01 0.00 -0.23 0.31 -0.23 -0.22 0.10 0.00 4 1 0.01 -0.05 0.00 0.00 0.00 0.43 -0.02 0.26 0.00 5 6 -0.02 0.04 0.02 0.02 -0.01 -0.01 0.11 -0.10 -0.03 6 6 -0.02 0.04 -0.02 -0.02 0.01 -0.01 0.11 -0.10 0.03 7 1 -0.22 0.33 0.21 0.15 -0.19 -0.13 0.01 0.03 0.10 8 1 -0.22 -0.25 -0.15 0.15 0.18 0.10 0.01 -0.25 -0.24 9 1 0.37 0.07 -0.01 -0.23 -0.02 0.00 0.38 -0.15 0.00 10 1 -0.22 -0.25 0.15 -0.15 -0.18 0.10 0.01 -0.25 0.24 11 1 -0.22 0.33 -0.21 -0.15 0.19 -0.13 0.01 0.03 -0.10 12 1 0.37 0.07 0.01 0.23 0.02 0.00 0.38 -0.15 0.00 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 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 17 8 0.02 -0.07 0.00 0.00 0.00 0.00 -0.11 0.14 0.00 18 1 0.00 -0.11 0.00 0.00 0.00 0.04 -0.03 0.28 0.00 7 8 9 A A A Frequencies -- 361.5685 388.8614 440.5406 Red. masses -- 2.2442 2.9000 2.5025 Frc consts -- 0.1729 0.2584 0.2861 IR Inten -- 0.0957 4.3678 0.5841 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 -0.13 -0.06 0.20 -0.17 0.16 0.00 -0.28 0.04 -0.01 4 1 0.00 0.00 0.27 0.04 0.32 0.00 0.00 0.24 0.00 5 6 0.17 0.00 0.00 -0.13 -0.10 -0.09 -0.04 0.04 0.16 6 6 -0.17 0.00 0.00 -0.13 -0.10 0.09 -0.04 0.04 -0.16 7 1 0.23 -0.09 0.13 -0.19 0.00 -0.28 -0.07 0.08 0.26 8 1 0.22 0.07 -0.13 -0.19 -0.19 -0.11 -0.05 0.02 0.35 9 1 0.25 -0.01 0.01 -0.15 -0.24 0.01 -0.08 0.25 0.01 10 1 -0.22 -0.08 -0.13 -0.19 -0.19 0.11 -0.05 0.01 -0.35 11 1 -0.23 0.09 0.13 -0.19 0.00 0.28 -0.07 0.08 -0.26 12 1 -0.25 0.01 0.01 -0.15 -0.24 -0.01 -0.08 0.25 -0.01 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 -0.30 0.07 0.05 0.00 0.18 -0.07 -0.01 15 1 0.05 -0.20 -0.29 0.07 0.05 0.00 0.18 -0.07 0.01 16 7 0.00 0.00 0.01 0.04 0.04 0.00 0.03 -0.14 0.00 17 8 0.00 0.00 -0.02 0.20 -0.04 0.00 0.07 0.03 0.00 18 1 0.00 0.00 -0.07 0.13 -0.15 0.00 0.12 0.11 0.00 10 11 12 A A A Frequencies -- 448.6525 552.3508 738.1878 Red. masses -- 2.2789 3.4424 3.6954 Frc consts -- 0.2703 0.6188 1.1864 IR Inten -- 0.0052 14.5075 11.6031 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 -0.17 -0.18 0.25 0.15 0.16 0.01 0.10 0.11 0.00 4 1 0.00 0.00 0.21 0.26 0.23 0.00 0.15 0.14 0.00 5 6 0.00 0.15 -0.08 -0.06 -0.01 0.01 0.01 -0.15 0.22 6 6 0.00 -0.15 -0.08 -0.06 -0.01 -0.01 0.01 -0.15 -0.22 7 1 0.00 0.16 0.03 -0.16 0.12 -0.19 0.01 -0.16 0.20 8 1 0.00 0.15 0.02 -0.14 -0.14 0.24 0.03 -0.13 0.17 9 1 0.01 0.28 -0.18 -0.21 0.00 0.01 0.02 -0.14 0.22 10 1 0.00 -0.15 0.02 -0.14 -0.14 -0.24 0.03 -0.13 -0.17 11 1 0.00 -0.16 0.03 -0.16 0.13 0.19 0.01 -0.16 -0.20 12 1 -0.01 -0.28 -0.18 -0.21 0.00 -0.01 0.02 -0.14 -0.22 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 7 0.00 0.00 -0.15 0.19 -0.01 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.02 -0.21 -0.01 0.00 0.03 0.01 0.00 18 1 0.00 0.00 0.07 -0.05 0.28 0.00 -0.17 -0.34 0.00 13 14 15 A A A Frequencies -- 885.4574 925.3628 974.8031 Red. masses -- 2.5971 2.8127 2.4567 Frc consts -- 1.1997 1.4190 1.3754 IR Inten -- 66.4816 19.0250 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 0.28 0.09 0.03 0.26 0.23 -0.09 -0.05 0.08 0.00 4 1 -0.18 -0.25 0.00 0.00 0.00 -0.11 0.29 0.26 0.00 5 6 -0.04 -0.03 0.08 0.00 0.14 -0.15 -0.05 0.01 -0.10 6 6 -0.04 -0.03 -0.08 0.00 -0.14 -0.15 -0.05 0.01 0.10 7 1 0.07 -0.19 0.17 0.02 0.11 -0.24 0.07 -0.16 0.35 8 1 0.06 0.14 -0.26 -0.04 0.09 -0.21 0.06 0.18 -0.08 9 1 0.10 -0.13 0.15 -0.01 -0.10 0.04 0.11 0.24 -0.27 10 1 0.06 0.14 0.26 0.04 -0.09 -0.21 0.06 0.18 0.08 11 1 0.07 -0.19 -0.17 -0.02 -0.11 -0.24 0.07 -0.16 -0.35 12 1 0.10 -0.13 -0.15 0.01 0.10 0.04 0.11 0.24 0.27 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 7 -0.20 0.12 0.00 0.00 0.00 0.24 -0.13 -0.19 0.00 17 8 0.00 -0.02 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 18 1 0.20 0.33 0.00 0.00 0.00 -0.04 -0.07 -0.17 0.00 16 17 18 A A A Frequencies -- 1068.2266 1078.9381 1117.3196 Red. masses -- 1.2518 1.1960 1.5304 Frc consts -- 0.8416 0.8203 1.1257 IR Inten -- 1.6273 0.3255 40.3160 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 -0.17 -0.17 0.06 0.23 0.23 -0.09 0.37 0.02 0.07 4 1 0.00 0.00 0.12 0.00 0.00 -0.15 -0.40 -0.43 0.00 5 6 0.06 -0.03 -0.01 -0.02 -0.06 -0.04 0.04 -0.02 -0.03 6 6 -0.06 0.03 -0.01 0.02 0.06 -0.04 0.04 -0.02 0.03 7 1 -0.10 0.19 -0.12 -0.01 -0.08 0.34 -0.06 0.11 -0.03 8 1 -0.05 -0.20 0.32 0.07 0.07 0.17 -0.03 -0.14 0.23 9 1 -0.15 0.11 -0.11 0.05 0.30 -0.31 -0.10 0.11 -0.12 10 1 0.05 0.20 0.32 -0.07 -0.07 0.17 -0.03 -0.14 -0.23 11 1 0.10 -0.19 -0.12 0.01 0.08 0.34 -0.06 0.11 0.03 12 1 0.15 -0.11 -0.11 -0.05 -0.30 -0.31 -0.10 0.11 0.12 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 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.07 0.08 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.24 0.00 19 20 21 A A A Frequencies -- 1170.2811 1173.9411 1213.6287 Red. masses -- 1.3814 3.0949 1.1856 Frc consts -- 1.1146 2.5130 1.0289 IR Inten -- 2.4727 39.6211 52.7223 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 -0.19 -0.20 0.06 0.20 0.01 0.05 0.03 0.00 0.00 4 1 0.00 0.00 0.13 -0.24 -0.21 0.00 -0.04 -0.03 0.00 5 6 -0.08 0.00 0.01 0.02 -0.04 -0.03 0.00 -0.06 -0.03 6 6 0.08 0.00 0.01 0.02 -0.04 0.03 0.00 -0.06 0.03 7 1 0.09 -0.24 0.22 -0.06 0.07 0.07 -0.04 0.01 0.16 8 1 0.06 0.23 -0.27 0.03 -0.03 0.17 0.04 -0.01 0.18 9 1 0.17 -0.03 0.03 -0.04 0.16 -0.18 0.00 0.19 -0.21 10 1 -0.06 -0.23 -0.27 0.03 -0.03 -0.17 0.04 -0.01 -0.18 11 1 -0.09 0.24 0.22 -0.06 0.07 -0.07 -0.04 0.01 -0.16 12 1 -0.17 0.03 0.03 -0.04 0.16 0.18 0.00 0.19 0.21 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 0.22 0.01 -0.26 0.06 0.00 16 7 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.02 0.04 0.00 17 8 0.00 0.00 -0.03 -0.18 -0.16 0.00 0.02 -0.05 0.00 18 1 0.00 0.00 -0.01 -0.24 -0.25 0.00 0.39 0.64 0.00 22 23 24 A A A Frequencies -- 1242.9169 1289.9723 1310.2239 Red. masses -- 1.3326 1.9587 2.0082 Frc consts -- 1.2129 1.9204 2.0312 IR Inten -- 1.3389 27.9012 14.4105 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 0.18 0.21 -0.07 0.08 0.00 0.00 0.27 -0.07 0.11 4 1 0.00 0.00 -0.15 -0.08 -0.04 0.00 -0.26 -0.22 0.00 5 6 0.02 0.01 0.04 -0.09 -0.06 -0.01 -0.06 0.07 0.01 6 6 -0.02 -0.01 0.04 -0.09 -0.06 0.01 -0.06 0.07 -0.01 7 1 0.00 0.05 -0.15 0.01 -0.20 0.30 0.14 -0.21 -0.04 8 1 -0.03 -0.06 -0.05 0.14 0.29 -0.06 -0.04 0.10 -0.25 9 1 -0.04 -0.08 0.11 0.24 0.16 -0.17 0.16 -0.18 0.19 10 1 0.03 0.06 -0.05 0.14 0.29 0.06 -0.04 0.10 0.25 11 1 0.00 -0.05 -0.15 0.01 -0.20 -0.30 0.14 -0.21 0.04 12 1 0.04 0.08 0.11 0.24 0.16 0.17 0.16 -0.18 -0.19 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 7 0.00 0.00 -0.10 0.17 0.12 0.00 0.13 -0.17 0.00 17 8 0.00 0.00 -0.05 -0.01 0.05 0.00 0.00 -0.04 0.00 18 1 0.00 0.00 0.00 -0.23 -0.36 0.00 0.19 0.32 0.00 25 26 27 A A A Frequencies -- 1335.0830 1446.1532 1451.7951 Red. masses -- 1.4923 1.1391 1.1528 Frc consts -- 1.5672 1.4036 1.4316 IR Inten -- 3.9424 6.5077 5.7961 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 -0.08 -0.18 0.06 0.01 0.02 -0.01 0.42 0.20 -0.15 4 1 0.00 0.00 0.23 0.00 0.00 -0.01 0.27 0.43 0.00 5 6 0.00 -0.01 -0.06 0.00 0.05 -0.05 0.00 -0.02 0.03 6 6 0.00 0.01 -0.06 0.00 -0.05 -0.05 0.00 -0.02 -0.03 7 1 -0.03 0.04 0.14 0.18 -0.21 0.33 -0.06 0.08 -0.16 8 1 0.03 0.02 0.16 -0.17 -0.23 0.30 0.05 0.06 -0.14 9 1 0.00 0.04 -0.09 -0.02 -0.30 0.21 -0.01 0.12 -0.08 10 1 -0.03 -0.02 0.16 0.17 0.23 0.30 0.05 0.06 0.14 11 1 0.03 -0.04 0.14 -0.18 0.21 0.33 -0.06 0.08 0.16 12 1 0.00 -0.04 -0.09 0.02 0.30 0.21 -0.01 0.12 0.08 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 7 0.00 0.00 0.16 0.00 0.00 -0.04 -0.02 -0.01 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.09 0.00 28 29 30 A A A Frequencies -- 1455.3708 1483.1591 1497.1810 Red. masses -- 1.2142 1.0454 1.0449 Frc consts -- 1.5153 1.3549 1.3799 IR Inten -- 3.0622 0.0024 3.8945 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 -0.02 0.04 -0.04 0.22 -0.06 0.03 -0.15 0.43 -0.32 4 1 0.03 0.03 0.00 0.00 0.00 0.35 -0.18 -0.32 0.00 5 6 -0.01 0.02 -0.04 0.02 0.02 0.02 -0.02 0.01 0.01 6 6 -0.01 0.02 0.04 -0.02 -0.02 0.02 -0.02 0.01 -0.01 7 1 0.10 -0.13 0.24 0.13 -0.16 0.08 0.07 -0.12 -0.21 8 1 -0.08 -0.11 0.26 -0.18 -0.27 -0.30 -0.03 -0.04 0.08 9 1 0.03 -0.19 0.12 -0.30 0.19 -0.12 0.21 0.09 -0.06 10 1 -0.08 -0.11 -0.26 0.18 0.27 -0.30 -0.03 -0.04 -0.08 11 1 0.10 -0.13 -0.24 -0.13 0.16 0.08 0.07 -0.12 0.21 12 1 0.03 -0.19 -0.12 0.30 -0.19 -0.12 0.21 0.09 0.06 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 7 0.00 0.05 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 17 8 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.15 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1501.9072 1508.1516 1513.5763 Red. masses -- 1.0394 1.1073 1.1615 Frc consts -- 1.3814 1.4839 1.5678 IR Inten -- 0.4123 17.8027 21.4861 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 -0.15 0.03 -0.02 -0.15 -0.11 0.09 0.18 0.11 -0.08 4 1 0.00 0.00 -0.22 -0.07 -0.13 0.00 0.10 0.17 0.00 5 6 0.03 -0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.01 -0.05 6 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 0.05 7 1 -0.16 0.24 0.35 -0.22 0.27 -0.21 -0.06 0.09 0.11 8 1 0.08 0.10 -0.21 0.24 0.34 0.07 0.08 0.13 0.33 9 1 -0.40 -0.13 0.08 0.20 -0.04 0.03 0.15 -0.30 0.19 10 1 -0.08 -0.10 -0.21 0.24 0.34 -0.07 0.08 0.13 -0.33 11 1 0.16 -0.24 0.35 -0.22 0.27 0.21 -0.06 0.09 -0.11 12 1 0.40 0.13 0.08 0.20 -0.04 -0.03 0.15 -0.30 -0.19 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 7 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 18 1 0.00 0.00 0.00 0.07 0.10 0.00 -0.06 -0.10 0.00 34 35 36 A A A Frequencies -- 1518.5587 1536.9590 1552.3470 Red. masses -- 1.0540 1.0578 1.0927 Frc consts -- 1.4320 1.4723 1.5514 IR Inten -- 35.7567 51.4666 14.4917 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 0.07 0.04 0.07 -0.22 -0.16 -0.01 -0.12 -0.09 3 1 0.41 -0.06 0.04 0.07 -0.22 0.16 -0.01 -0.12 0.09 4 1 0.00 0.00 0.56 0.12 0.19 0.00 0.03 0.05 0.00 5 6 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.01 6 6 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 -0.01 7 1 -0.14 0.18 0.06 0.13 -0.19 -0.30 0.07 -0.10 -0.07 8 1 0.14 0.19 0.08 -0.07 -0.10 0.25 -0.07 -0.11 -0.04 9 1 0.02 -0.17 0.12 0.36 0.09 -0.06 0.00 0.12 -0.08 10 1 -0.14 -0.19 0.08 -0.07 -0.10 -0.25 -0.07 -0.11 0.04 11 1 0.14 -0.18 0.06 0.13 -0.19 0.30 0.07 -0.10 0.07 12 1 -0.02 0.17 0.12 0.36 0.09 0.06 0.00 0.12 0.08 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 7 0.00 0.00 -0.05 -0.04 0.02 0.00 -0.01 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 37 38 39 A A A Frequencies -- 3030.3729 3086.2317 3088.0918 Red. masses -- 1.0542 1.1121 1.0310 Frc consts -- 5.7040 6.2407 5.7929 IR Inten -- 19.7172 12.0935 0.8523 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 0.00 -0.02 -0.03 0.00 0.01 0.02 0.02 -0.32 -0.47 4 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.43 0.30 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.01 0.01 0.00 -0.05 -0.03 0.00 -0.07 -0.05 0.00 8 1 -0.01 0.01 0.00 0.05 -0.03 0.00 0.10 -0.07 -0.01 9 1 0.00 -0.01 -0.01 0.00 0.05 0.07 0.00 0.08 0.11 10 1 -0.01 0.01 0.00 -0.05 0.03 0.00 0.10 -0.07 0.01 11 1 0.01 0.01 0.00 0.05 0.03 0.00 -0.07 -0.05 0.00 12 1 0.00 -0.01 0.01 0.00 -0.05 0.07 0.00 0.08 -0.11 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3093.8470 3098.6485 3186.0810 Red. masses -- 1.0329 1.0327 1.1090 Frc consts -- 5.8249 5.8421 6.6325 IR Inten -- 3.7062 1.7114 0.0514 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 0.01 0.01 -0.01 0.10 0.14 -0.03 0.34 0.48 4 1 0.00 0.00 0.00 0.12 -0.08 0.00 0.00 0.00 -0.01 5 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 -0.02 0.03 0.02 6 6 -0.01 0.01 0.03 -0.01 0.01 0.03 0.02 -0.03 0.02 7 1 0.27 0.19 0.00 -0.26 -0.18 0.00 -0.03 -0.02 0.00 8 1 -0.35 0.23 0.02 0.33 -0.22 -0.02 0.23 -0.15 -0.01 9 1 0.00 -0.27 -0.36 0.00 0.27 0.36 -0.01 -0.16 -0.21 10 1 0.35 -0.23 0.02 0.33 -0.22 0.02 -0.23 0.15 -0.01 11 1 -0.27 -0.19 0.00 -0.26 -0.18 0.00 0.03 0.02 0.00 12 1 0.00 0.27 -0.36 0.00 0.27 -0.36 0.01 0.16 -0.21 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3189.1419 3189.3228 3193.5743 Red. masses -- 1.1091 1.1087 1.1081 Frc consts -- 6.6462 6.6443 6.6586 IR Inten -- 0.2516 1.3410 0.8380 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 0.23 0.02 -0.22 0.31 0.01 -0.15 0.23 3 1 0.00 -0.14 -0.22 -0.02 0.22 0.32 0.01 -0.15 -0.23 4 1 0.49 -0.33 0.00 0.00 0.00 -0.01 0.49 -0.33 0.00 5 6 0.02 -0.04 -0.02 0.02 -0.04 -0.03 -0.02 0.04 0.02 6 6 0.02 -0.04 0.02 -0.02 0.04 -0.03 -0.02 0.04 -0.02 7 1 0.05 0.02 0.00 0.04 0.02 0.00 -0.06 -0.03 0.00 8 1 -0.30 0.19 0.01 -0.34 0.22 0.01 0.29 -0.19 -0.01 9 1 0.00 0.22 0.29 0.01 0.25 0.34 -0.01 -0.21 -0.28 10 1 -0.29 0.19 -0.01 0.34 -0.22 0.01 0.29 -0.19 0.01 11 1 0.05 0.02 0.00 -0.04 -0.02 0.00 -0.06 -0.03 0.00 12 1 0.00 0.21 -0.28 -0.01 -0.26 0.34 -0.01 -0.21 0.28 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3213.9817 3217.4600 3825.9484 Red. masses -- 1.1083 1.1078 1.0672 Frc consts -- 6.7454 6.7570 9.2039 IR Inten -- 0.0014 1.2552 140.9095 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 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.02 -0.01 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 6 0.06 0.03 -0.01 -0.06 -0.03 0.01 0.00 0.00 0.00 7 1 0.51 0.36 0.01 0.51 0.36 0.00 0.00 0.00 0.00 8 1 0.22 -0.15 -0.01 0.23 -0.16 -0.01 0.00 0.00 0.00 9 1 -0.01 0.11 0.15 -0.01 0.11 0.14 0.00 0.00 0.00 10 1 -0.22 0.15 -0.01 0.23 -0.16 0.01 0.00 0.00 0.00 11 1 -0.51 -0.36 0.01 0.50 0.36 0.00 0.00 0.00 0.00 12 1 0.01 -0.12 0.15 -0.01 0.11 -0.14 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.88 0.47 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 394.61662 659.67261 662.07188 X 0.99995 -0.00965 -0.00005 Y 0.00965 0.99995 0.00010 Z 0.00005 -0.00010 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 2.72590 1 imaginary frequencies ignored. Zero-point vibrational energy 441283.9 (Joules/Mol) 105.46939 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.56 312.96 390.95 392.66 418.56 (Kelvin) 520.22 559.48 633.84 645.51 794.71 1062.09 1273.97 1331.39 1402.52 1536.94 1552.35 1607.57 1683.77 1689.04 1746.14 1788.28 1855.98 1885.12 1920.88 2080.69 2088.81 2093.95 2133.93 2154.11 2160.91 2169.89 2177.70 2184.86 2211.34 2233.48 4360.03 4440.39 4443.07 4451.35 4458.26 4584.05 4588.46 4588.72 4594.84 4624.20 4629.20 5504.68 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= 0.137741 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 81.116 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 0.440044D-63 -63.356504 -145.883742 Total V=0 0.897435D+14 13.953003 32.127976 Vib (Bot) 0.880970D-76 -76.055039 -175.123199 Vib (Bot) 1 0.157234D+01 0.196546 0.452563 Vib (Bot) 2 0.910306D+00 -0.040812 -0.093974 Vib (Bot) 3 0.710620D+00 -0.148362 -0.341617 Vib (Bot) 4 0.707093D+00 -0.150524 -0.346594 Vib (Bot) 5 0.657026D+00 -0.182418 -0.420032 Vib (Bot) 6 0.506402D+00 -0.295505 -0.680425 Vib (Bot) 7 0.462060D+00 -0.335302 -0.772060 Vib (Bot) 8 0.392238D+00 -0.406450 -0.935887 Vib (Bot) 9 0.382645D+00 -0.417204 -0.960647 Vib (Bot) 10 0.283476D+00 -0.547484 -1.260628 Vib (V=0) 0.179667D+02 1.254468 2.888520 Vib (V=0) 1 0.214992D+01 0.332423 0.765432 Vib (V=0) 2 0.153858D+01 0.187121 0.430863 Vib (V=0) 3 0.136890D+01 0.136371 0.314005 Vib (V=0) 4 0.136601D+01 0.135455 0.311897 Vib (V=0) 5 0.132564D+01 0.122426 0.281896 Vib (V=0) 6 0.121165D+01 0.083376 0.191981 Vib (V=0) 7 0.118081D+01 0.072179 0.166199 Vib (V=0) 8 0.113549D+01 0.055184 0.127066 Vib (V=0) 9 0.112962D+01 0.052931 0.121878 Vib (V=0) 10 0.107477D+01 0.031315 0.072105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148611D+06 5.172051 11.909087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000468 -0.000000982 -0.000000306 2 1 -0.000000372 0.000000055 0.000000435 3 1 -0.000000394 0.000000166 -0.000000215 4 1 -0.000000455 0.000000415 0.000000039 5 6 0.000001019 0.000001838 -0.000000523 6 6 0.000000308 0.000001625 0.000000279 7 1 -0.000000642 -0.000000732 -0.000000100 8 1 -0.000000155 -0.000000015 -0.000000072 9 1 -0.000000097 -0.000000027 0.000000047 10 1 0.000000297 -0.000000212 0.000000115 11 1 -0.000000333 -0.000000489 0.000000006 12 1 -0.000000143 0.000000001 -0.000000080 13 6 -0.000000585 -0.000003190 -0.000000434 14 1 0.000000079 0.000000481 0.000000566 15 1 0.000000146 0.000000362 -0.000000363 16 7 -0.000000537 0.000000395 0.000000477 17 8 0.000000699 0.000001182 0.000000011 18 1 0.000000695 -0.000000873 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003190 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00084 0.00104 0.00295 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 0.19498 0.19744 Eigenvalues --- 0.22168 0.28335 0.40840 0.42381 0.43514 Eigenvalues --- 0.57678 0.62491 0.65738 0.67293 0.77688 Eigenvalues --- 0.80865 0.81675 0.87867 0.90994 0.91089 Eigenvalues --- 0.93318 0.94330 1.11796 Eigenvalue 1 is -8.39D-04 should be greater than 0.000000 Eigenvector: Z18 Z17 X15 X14 Z13 1 0.93149 -0.27726 0.10817 -0.10816 -0.07318 Y14 Y15 X7 X11 X8 1 -0.05000 0.04999 -0.04923 0.04921 -0.04877 Angle between quadratic step and forces= 84.71 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 -0.000006 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.97648 0.00000 0.00000 0.00000 0.00000 2.97649 Y1 1.74196 0.00000 0.00000 -0.00001 -0.00001 1.74195 Z1 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 X2 2.91945 0.00000 0.00000 0.00000 0.00001 2.91945 Y2 2.91873 0.00000 0.00000 -0.00001 -0.00001 2.91872 Z2 -1.69081 0.00000 0.00000 0.00000 0.00000 -1.69081 X3 2.91931 0.00000 0.00000 0.00000 -0.00001 2.91930 Y3 2.91920 0.00000 0.00000 0.00000 0.00000 2.91920 Z3 1.69025 0.00000 0.00000 0.00000 0.00000 1.69025 X4 4.69218 0.00000 0.00000 0.00000 0.00000 4.69218 Y4 0.60274 0.00000 0.00000 -0.00001 -0.00001 0.60273 Z4 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 X5 0.78358 0.00000 0.00000 -0.00001 -0.00001 0.78357 Y5 -1.65098 0.00000 0.00000 0.00001 0.00001 -1.65098 Z5 2.33493 0.00000 0.00000 0.00000 0.00000 2.33492 X6 0.78378 0.00000 0.00000 0.00000 0.00001 0.78379 Y6 -1.65164 0.00000 0.00000 0.00000 0.00000 -1.65163 Z6 -2.33440 0.00000 0.00000 0.00000 0.00000 -2.33440 X7 -0.89211 0.00000 0.00000 -0.00001 -0.00001 -0.89212 Y7 -2.84131 0.00000 0.00000 0.00000 0.00000 -2.84130 Z7 2.33619 0.00000 0.00000 -0.00001 -0.00001 2.33618 X8 2.49547 0.00000 0.00000 -0.00001 -0.00002 2.49546 Y8 -2.79457 0.00000 0.00000 0.00000 0.00000 -2.79457 Z8 2.28231 0.00000 0.00000 0.00001 0.00001 2.28232 X9 0.79524 0.00000 0.00000 -0.00001 -0.00002 0.79522 Y9 -0.43555 0.00000 0.00000 0.00001 0.00001 -0.43554 Z9 3.99908 0.00000 0.00000 0.00000 0.00000 3.99908 X10 2.49567 0.00000 0.00000 0.00001 0.00001 2.49568 Y10 -2.79520 0.00000 0.00000 0.00001 0.00001 -2.79519 Z10 -2.28132 0.00000 0.00000 0.00000 -0.00001 -2.28133 X11 -0.89191 0.00000 0.00000 0.00001 0.00002 -0.89189 Y11 -2.84197 0.00000 0.00000 -0.00001 -0.00001 -2.84198 Z11 -2.33546 0.00000 0.00000 0.00001 0.00000 -2.33546 X12 0.79557 0.00000 0.00000 -0.00001 -0.00001 0.79556 Y12 -0.43667 0.00000 0.00000 0.00000 0.00000 -0.43666 Z12 -3.99889 0.00000 0.00000 0.00000 0.00000 -3.99889 X13 -1.66237 0.00000 0.00000 0.00000 0.00000 -1.66237 Y13 1.59071 0.00000 0.00000 0.00000 0.00000 1.59070 Z13 -0.00029 0.00000 0.00000 -0.00001 -0.00002 -0.00032 X14 -1.57324 0.00000 0.00000 -0.00001 -0.00002 -1.57325 Y14 2.77981 0.00000 0.00000 0.00000 0.00000 2.77981 Z14 1.69678 0.00000 0.00000 -0.00001 -0.00002 1.69676 X15 -1.57307 0.00000 0.00000 0.00002 0.00003 -1.57304 Y15 2.77936 0.00000 0.00000 0.00001 0.00001 2.77937 Z15 -1.69767 0.00000 0.00000 -0.00001 -0.00002 -1.69769 X16 0.72866 0.00000 0.00000 0.00000 0.00000 0.72866 Y16 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 Z16 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 X17 -3.66424 0.00000 0.00000 0.00001 0.00001 -3.66423 Y17 -0.10020 0.00000 0.00000 0.00000 0.00000 -0.10020 Z17 -0.00018 0.00000 0.00000 -0.00004 -0.00006 -0.00023 X18 -5.25811 0.00000 0.00000 0.00001 0.00001 -5.25811 Y18 0.79541 0.00000 0.00000 -0.00001 -0.00001 0.79540 Z18 -0.00015 0.00000 0.00000 0.00015 0.00014 -0.00002 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-6.239771D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP87|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)| KK2311|21-Nov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ul trafine scf=conver=9||KK_OH_freq||1,1|C,1.575087,0.921804,-0.000061|H, 1.544905,1.544524,-0.89474|H,1.54483,1.544774,0.894441|H,2.482995,0.31 8955,0.000061|C,0.414654,-0.873663,1.235591|C,0.414758,-0.874008,-1.23 5309|H,-0.472082,-1.503556,1.236258|H,1.320547,-1.478822,1.207748|H,0. 420824,-0.230483,2.116222|H,1.32065,-1.479156,-1.207223|H,-0.471976,-1 .503905,-1.235873|H,0.420997,-0.231074,-2.116119|C,-0.879688,0.841766, -0.000155|H,-0.832522,1.471014,0.897895|H,-0.832431,1.470776,-0.898368 |N,0.385589,-0.002169,0.000018|O,-1.939031,-0.053022,-0.000093|H,-2.78 2473,0.420913,-0.000082||Version=EM64W-G09RevD.01|State=1-A|HF=-289.39 32191|RMSD=1.959e-010|RMSF=7.021e-007|ZeroPoint=0.1680762|Thermal=0.17 53379|Dipole=0.3210622,0.5316776,0.000025|DipoleDeriv=0.2793995,0.1681 993,-0.000015,0.184707,0.2037015,-0.0000106,-0.0000166,-0.0000103,0.07 4768,0.0697634,0.0081531,-0.0558289,-0.0244634,0.066974,0.0300912,-0.0 194888,0.0572062,0.0114825,0.0697558,0.0081732,0.0558316,-0.0244551,0. 0669495,-0.030109,0.0195004,-0.0572215,0.0115124,0.0471807,0.0075524,- 0.0000038,0.0630068,0.0147836,0.0000161,-0.0000114,0.0000136,0.1108063 ,0.0453544,-0.0295654,0.0115093,-0.0155407,0.165277,-0.1578767,0.01694 64,-0.1624041,0.3159679,0.0453592,-0.0295844,-0.0115249,-0.0155598,0.1 653675,0.1579199,-0.0169644,0.1624447,0.3158764,0.073331,-0.0494122,-0 .0025097,-0.0346271,0.0917744,0.0124808,-0.030691,-0.0068651,0.0750069 ,0.0088644,0.0592525,0.0145198,0.0291748,0.0796354,0.0171914,0.0515615 ,-0.0054521,0.0599623,0.1069201,0.0066997,-0.0024726,-0.0002814,-0.001 0094,-0.0690081,0.0007431,-0.0116239,0.0277743,0.008869,0.0592481,-0.0 145404,0.0291617,0.0796324,-0.0171945,-0.0515742,0.0054517,0.0599599,0 .0733299,-0.0494101,0.0025254,-0.0346178,0.0917723,-0.0124888,0.030701 7,0.0068561,0.0750118,0.1069205,0.0066992,0.0024783,-0.0002872,-0.0009 861,0.0690153,-0.0007364,0.0116317,0.0277535,1.0418803,0.0706308,0.000 0107,0.041339,0.5478242,-0.0000348,0.000024,-0.0000273,0.3974768,-0.02 10264,-0.0321442,-0.036503,-0.0273439,-0.0005431,-0.0409192,-0.0258249 ,-0.0835653,-0.0490672,-0.0210362,-0.032145,0.0365185,-0.0273369,-0.00 05159,0.0409051,0.0258404,0.0835512,-0.0490958,-0.4177646,-0.0136752,0 .0000024,0.0668081,-0.3800028,0.0000032,-0.0000136,0.0000027,-0.374325 2,-0.9270998,-0.1847452,0.0000014,-0.257889,-0.4352101,0.0000162,0.000 0111,0.0000031,-0.4634085,0.4099989,0.0260737,0.000001,0.0482048,0.244 5756,0.0000026,-0.0000073,0.0000084,0.3725377|Polar=54.3729905,-0.3445 898,50.342204,-0.0000191,-0.0000817,49.2655831|PG=C01 [X(C4H12N1O1)]|N Imag=1||0.50577642,-0.10227882,0.55588337,0.00000870,0.00000744,0.6369 2898,-0.05110896,0.01153272,-0.01678025,0.05577458,0.00571980,-0.13704 200,0.12519443,-0.00181978,0.14754670,-0.00887648,0.13186673,-0.243183 88,0.01139931,-0.14050188,0.25445603,-0.05111117,0.01154849,0.01679310 ,0.00018009,-0.00022723,-0.00172988,0.05577647,0.00573289,-0.13711405, -0.12522404,-0.00022804,0.01356169,0.01539658,-0.00183477,0.14762540,0 .00889103,-0.13189579,-0.24311021,0.00173141,-0.01540523,-0.01728525,- 0.01141553,0.14053192,0.25437602,-0.23699635,0.12794768,-0.00002565,0. 00213379,-0.00016960,0.00000514,0.00213186,-0.00016846,-0.00000504,0.2 6086128,0.14058283,-0.14417921,0.00001910,0.01380226,-0.00820226,-0.00 228933,0.01380841,-0.00820553,0.00229333,-0.13693483,0.15095358,-0.000 02740,0.00001852,-0.04955100,-0.02277652,0.01401465,0.00192963,0.02277 276,-0.01401180,0.00193474,0.00002799,-0.00002023,0.04713294,-0.000138 01,-0.01908506,0.02463908,-0.00439717,-0.00360793,0.00018834,0.0005329 5,0.00062271,0.00051213,0.00052994,-0.00094984,0.00100870,0.64519173,- 0.00626448,-0.01880526,0.02022776,-0.00189237,-0.00168611,-0.00036870, 0.00084923,0.00049885,0.00095564,0.00179965,0.00140256,-0.00061398,0.0 0394163,0.56566397,0.00711938,0.00779183,-0.00170803,-0.00150893,-0.00 167662,0.00045315,-0.00149097,-0.00206847,0.00094246,-0.00101173,-0.00 085666,0.00018855,-0.00356774,0.10560949,0.48684592,-0.00013537,-0.019 09145,-0.02463373,0.00053287,0.00062233,-0.00051234,-0.00439730,-0.003 60813,-0.00018773,0.00052992,-0.00095017,-0.00100844,0.00133850,-0.000 48835,0.00012364,0.64519155,-0.00626484,-0.01881331,-0.02022375,0.0008 4971,0.00049910,-0.00095545,-0.00189203,-0.00168555,0.00036914,0.00179 987,0.00140301,0.00061379,-0.00048938,0.01502690,0.01187912,0.00394978 ,0.56560537,-0.00711754,-0.00778871,-0.00170292,0.00149070,0.00206862, 0.00094223,0.00150904,0.00167691,0.00045270,0.00101126,0.00085626,0.00 018813,-0.00012035,-0.01189364,-0.03695899,0.00358006,-0.10563129,0.48 690578,-0.00000890,0.00062893,-0.00029775,0.00039977,0.00018133,-0.000 27832,-0.00007208,-0.00000429,-0.00008345,0.00026740,0.00000606,-0.000 16066,-0.24480328,-0.13924815,0.00003961,0.00003331,0.00025683,-0.0001 8721,0.25634612,0.00160695,-0.00133726,0.00314396,-0.00106774,-0.00027 200,0.00010912,0.00015831,0.00022881,0.00003524,-0.00017527,0.00008550 ,0.00003562,-0.13090109,-0.14346708,-0.00185389,0.00025624,0.00024943, -0.00129622,0.14604976,0.15363431,-0.00168235,0.00216478,-0.00480909,0 .00128752,0.00127020,0.00040153,-0.00007328,0.00031070,0.00012987,-0.0 0010420,-0.00013655,-0.00014224,-0.00944508,-0.00856611,-0.05092911,0. 00117468,0.00129335,0.00169288,0.00322342,-0.00229001,0.05670974,0.000 91136,-0.00084554,0.00049594,0.00012410,-0.00002490,-0.00008509,-0.000 03843,-0.00000649,-0.00005815,0.00032654,-0.00008612,0.00024983,-0.248 71894,0.13114510,0.00810432,-0.00007692,-0.00011074,0.00058354,-0.0167 8535,0.01541334,0.00161833,0.26025797,0.00182390,0.00035714,-0.0005703 2,-0.00036819,0.00023199,-0.00010356,0.00003120,-0.00022154,-0.0000033 6,-0.00076223,-0.00018603,0.00057173,0.12525536,-0.13261108,-0.0058472 2,-0.00010374,0.00020343,-0.00154551,-0.01531400,0.01382647,0.00025501 ,-0.13969670,0.14232854,-0.00146857,-0.00089402,0.00061721,-0.00003809 ,-0.00019370,-0.00005066,0.00030075,0.00001075,-0.00005591,0.00044116, 0.00016660,0.00019209,0.01692961,-0.01206839,-0.05017505,-0.00132789,0 .00150309,0.00148036,-0.00086630,-0.00071022,0.00006080,-0.01095074,0. 00160525,0.05629704,0.00014769,0.00048649,0.00102640,-0.00015986,-0.00 002744,-0.00020281,0.00018411,-0.00055006,0.00030647,-0.00006804,0.000 16305,0.00017499,-0.05095040,-0.00098497,-0.00143628,-0.00016235,0.000 16317,0.00008875,0.00282569,-0.01457878,-0.02164775,0.00235725,0.01491 408,0.02219685,0.04708639,0.00071199,0.00127115,0.00099932,0.00013758, 0.00014505,-0.00001059,-0.00019805,-0.00015405,0.00022251,-0.00011299, -0.00017359,-0.00014755,-0.00071854,-0.15678853,-0.14218865,0.00016334 ,-0.00286018,0.00288535,0.00294309,-0.00887668,-0.01382804,-0.00262217 ,-0.00857136,-0.01294517,0.00076649,0.16287805,-0.00108180,-0.00200437 ,0.00041448,-0.00005602,0.00018401,0.00035167,0.00044417,0.00086278,0. 00029642,0.00014240,0.00011152,-0.00008622,-0.00127844,-0.12967501,-0. 22314386,-0.00016050,0.00483064,-0.00250550,-0.00016903,0.00063337,0.0 0288408,0.00004833,0.00022731,0.00216609,0.00155612,0.14024938,0.24706 773,0.00091130,-0.00084576,-0.00049570,-0.00003842,-0.00000645,0.00005 815,0.00012410,-0.00002490,0.00008511,0.00032660,-0.00008619,-0.000249 78,-0.00007700,-0.00011077,-0.00058364,-0.24871868,0.13114217,-0.00815 724,-0.00023609,0.00014460,0.00002815,0.00054497,-0.00014719,0.0003103 3,0.00023645,-0.00030036,0.00007424,0.26025806,0.00182424,0.00035758,0 .00057053,0.00003111,-0.00022156,0.00000340,-0.00036819,0.00023207,0.0 0010345,-0.00076226,-0.00018626,-0.00057164,-0.00010350,0.00020343,0.0 0154583,0.12525038,-0.13260550,0.00588056,-0.00013410,0.00009098,-0.00 008850,-0.00014728,0.00065311,-0.00005672,-0.00021879,-0.00002730,0.00 005711,-0.13969382,0.14232709,0.00146810,0.00089402,0.00061690,-0.0003 0076,-0.00001068,-0.00005592,0.00003821,0.00019363,-0.00005073,-0.0004 4094,-0.00016652,0.00019223,0.00132779,-0.00150274,0.00148042,-0.01698 090,0.01210218,-0.05018194,0.00005632,0.00012452,-0.00015238,-0.000310 17,0.00005634,-0.00087313,-0.00018592,0.00014484,0.00016920,0.01100648 ,-0.00164076,0.05629956,-0.00000904,0.00062921,0.00029803,-0.00007210, -0.00000424,0.00008343,0.00039988,0.00018151,0.00027826,0.00026738,0.0 0000609,0.00016069,0.00003339,0.00025701,0.00018698,-0.24480247,-0.139 24863,-0.00001652,0.00053997,-0.00001004,-0.00016053,-0.00023608,-0.00 013412,-0.00005628,0.00014901,0.00017608,-0.00000619,-0.01678529,-0.01 531383,0.00086917,0.25634493,0.00160768,-0.00133873,-0.00314480,0.0001 5833,0.00022871,-0.00003525,-0.00106809,-0.00027238,-0.00010901,-0.000 17524,0.00008553,-0.00003570,0.00025579,0.00024944,0.00129663,-0.13089 821,-0.14346485,0.00186887,-0.00000999,0.00063782,-0.00010576,0.000144 60,0.00009097,-0.00012458,0.00015556,-0.00008118,0.00003125,0.01541271 ,0.01382658,0.00070766,0.14604821,0.15363656,0.00168228,-0.00216573,-0 .00480747,0.00007322,-0.00031073,0.00012997,-0.00128723,-0.00127000,0. 00040183,0.00010428,0.00013649,-0.00014225,-0.00117489,-0.00129289,0.0 0169277,0.00946575,0.00858034,-0.05093150,0.00016063,0.00010533,-0.000 95067,-0.00002820,0.00008841,-0.00015238,0.00020971,0.00016817,0.00010 499,-0.00162400,-0.00026008,0.00006062,-0.00324797,0.00227519,0.056708 20,0.00014768,0.00048601,-0.00102658,0.00018420,-0.00055006,-0.0003062 6,-0.00015988,-0.00002737,0.00020277,-0.00006804,0.00016300,-0.0001750 8,-0.00016237,0.00016358,-0.00008858,-0.05095055,-0.00099454,0.0014499 7,0.00014903,0.00015550,-0.00020976,0.00023644,-0.00021873,0.00018598, 0.00064789,-0.00006547,0.00001111,0.00235907,0.01490796,-0.02220104,0. 00282389,-0.01457264,0.02165178,0.04708646,0.00071238,0.00127140,-0.00 099952,-0.00019817,-0.00015429,-0.00022238,0.00013760,0.00014500,0.000 01066,-0.00011305,-0.00017358,0.00014755,0.00016363,-0.00286235,-0.002 88525,-0.00072923,-0.15671273,0.14217025,0.00017610,-0.00008123,-0.000 16810,-0.00030037,-0.00002736,-0.00014481,-0.00006538,0.00119947,-0.00 108063,-0.00262320,-0.00856776,0.01294786,0.00294202,-0.00887303,0.013 83164,0.00077700,0.16279974,0.00108158,0.00200414,0.00041418,-0.000444 08,-0.00086268,0.00029671,0.00005595,-0.00018395,0.00035174,-0.0001423 8,-0.00011149,-0.00008628,0.00016064,-0.00483051,-0.00250333,0.0012921 9,0.12965648,-0.22321985,0.00000614,-0.00003118,0.00010503,-0.00007415 ,-0.00005707,0.00016927,-0.00001094,0.00107998,-0.00107616,-0.00004756 ,-0.00022311,0.00216077,0.00016820,-0.00063127,0.00288218,-0.00157211, -0.14022588,0.24714606,-0.03397164,0.00371356,-0.00000198,0.00082795,0 .00136555,-0.00046980,0.00082813,0.00136567,0.00046950,-0.00021025,-0. 00083315,0.00000010,-0.00040150,0.01215688,-0.01297972,-0.00040472,0.0 1216189,0.01297633,0.00104646,-0.00326099,0.00159508,-0.00014206,-0.00 254432,0.00208310,0.00041897,-0.00065561,0.00119933,-0.00014172,-0.002 54453,-0.00208198,0.00104671,-0.00326139,-0.00159410,0.00041889,-0.000 65578,-0.00119907,0.44540270,-0.01439323,0.01661594,-0.00000280,-0.002 22573,-0.00006754,0.00029878,-0.00222611,-0.00006768,-0.00029903,-0.00 514716,-0.00414013,0.00000025,0.02142824,-0.01678461,0.00698178,0.0214 3577,-0.01679142,-0.00697542,0.00034637,-0.00111465,-0.00026490,-0.001 66384,-0.00188774,0.00245602,-0.00074273,0.00150134,-0.00204680,-0.001 66383,-0.00188930,-0.00245703,0.00034616,-0.00111440,0.00026554,-0.000 74244,0.00150169,0.00204630,0.06133503,0.57093574,0.00000040,-0.000001 92,0.00128641,0.00181452,0.00020269,-0.00038736,-0.00181372,-0.0002026 8,-0.00038728,0.00000076,0.00000043,-0.00093398,-0.02625340,0.01830357 ,-0.00049524,0.02624720,-0.01829782,-0.00048477,0.00039513,0.00011766, 0.00084984,0.00078241,0.00341677,-0.00527278,-0.00161547,0.00078970,-0 .00010458,-0.00078153,-0.00341794,-0.00527138,-0.00039528,-0.00011724, 0.00084970,0.00161581,-0.00079029,-0.00010488,-0.00002286,0.00001732,0 .65266290,0.00125015,0.00191649,0.00122091,-0.00016033,-0.00009607,0.0 0002438,-0.00093034,-0.00011602,-0.00030634,0.00007185,-0.00018223,-0. 00013293,0.00071518,-0.00113576,0.00156619,-0.00526513,0.00224673,-0.0 0192512,-0.00015862,0.00021624,-0.00026058,0.00000434,-0.00013516,-0.0 0000149,0.00002674,0.00013026,-0.00048847,0.00037895,0.00113998,0.0015 0756,-0.00021542,0.00018751,0.00007143,-0.00002734,-0.00011181,-0.0000 9224,-0.05115767,-0.00223206,-0.00826869,0.06484945,-0.00143708,-0.000 08829,-0.00008274,0.00024200,0.00009110,0.00012192,0.00009669,0.000688 72,0.00021732,0.00004009,0.00009256,0.00032876,-0.00073027,0.00028277, -0.00203056,0.00254746,-0.00078481,0.00183088,-0.00007376,-0.00010219, -0.00001880,-0.00001589,0.00025962,0.00031563,0.00051532,-0.00012895,0 .00082129,-0.00012276,-0.00034314,-0.00091907,-0.00028256,0.00016303,0 .00003867,0.00010657,0.00006756,-0.00023468,-0.00230614,-0.12660547,-0 .10687951,0.00728124,0.14467272,-0.00042087,-0.00004023,-0.00023557,-0 .00006261,-0.00012177,-0.00013141,0.00044462,0.00016178,0.00056017,0.0 0014695,0.00029754,0.00025307,-0.00055273,0.00090514,0.00081560,-0.000 08415,0.00039803,0.00051886,-0.00000710,0.00004210,-0.00004341,0.00006 760,0.00006776,0.00014940,-0.00011726,-0.00000571,0.00042793,0.0000298 9,-0.00011090,0.00044495,-0.00004134,0.00013913,0.00000014,-0.00018966 ,0.00007081,0.00039510,-0.00007070,-0.11522205,-0.23825147,0.00667950, 0.12725891,0.24363487,0.00125019,0.00191624,-0.00122136,-0.00093038,-0 .00011590,0.00030626,-0.00016032,-0.00009610,-0.00002437,0.00007186,-0 .00018217,0.00013296,-0.00526526,0.00224729,0.00192405,0.00071519,-0.0 0113611,-0.00156590,-0.00021542,0.00018753,-0.00007152,0.00037910,0.00 113956,-0.00150791,-0.00002737,-0.00011178,0.00009222,0.00000435,-0.00 013514,0.00000154,-0.00015865,0.00021633,0.00026051,0.00002671,0.00013 033,0.00048841,-0.05115664,-0.00224087,0.00828855,0.00450197,-0.000151 53,0.00124764,0.06485134,-0.00143705,-0.00008830,0.00008263,0.00009658 ,0.00068862,-0.00021738,0.00024204,0.00009110,-0.00012195,0.00004010,0 .00009242,-0.00032873,0.00254767,-0.00078543,-0.00183038,-0.00073019,0 .00028298,0.00203071,-0.00028255,0.00016297,-0.00003874,-0.00012286,-0 .00034287,0.00091930,0.00010660,0.00006761,0.00023479,-0.00001588,0.00 025950,-0.00031568,-0.00007375,-0.00010218,0.00001880,0.00051538,-0.00 012906,-0.00082116,-0.00231628,-0.12654519,0.10684870,-0.00015038,0.01 245693,-0.01432110,0.00729212,0.14460431,0.00042147,0.00004034,-0.0002 3568,-0.00044476,-0.00016180,0.00056031,0.00006253,0.00012170,-0.00013 144,-0.00014698,-0.00029752,0.00025324,0.00008290,-0.00039741,0.000519 61,0.00055295,-0.00090510,0.00081525,0.00004140,-0.00013918,0.00000020 ,-0.00002986,0.00011123,0.00044453,0.00018959,-0.00007072,0.00039509,- 0.00006761,-0.00006779,0.00014949,0.00000712,-0.00004209,-0.00004339,0 .00011705,0.00000594,0.00042820,0.00008984,0.11519045,-0.23830863,-0.0 0124516,0.01431252,-0.01910635,-0.00669965,-0.12723095,0.24370007,-0.1 3154588,-0.02706452,0.00000215,-0.00358808,-0.00140287,0.00042952,-0.0 0358597,-0.00140158,-0.00042951,-0.02837372,-0.02593568,0.00000257,-0. 09302195,-0.00109663,0.00195957,-0.09302191,-0.00109503,-0.00195646,0. 00362643,-0.01514811,0.02582532,0.00082463,0.01656456,-0.02633280,-0.0 0241656,-0.00004725,-0.00012022,0.00082241,0.01657222,0.02632882,0.003 62866,-0.01515487,-0.02582022,-0.00241659,-0.00004546,0.00012218,-0.09 123718,0.02270858,-0.00000306,-0.00579104,0.00675027,-0.00098762,-0.00 578961,0.00674966,0.00098534,0.50969645,-0.02990542,-0.11551483,0.0000 0248,-0.01963046,-0.01544989,-0.00262095,-0.01963767,-0.01545382,0.002 62402,0.01223904,0.01060738,-0.00000128,0.00188825,-0.10716503,0.02362 672,0.00189137,-0.10717830,-0.02363192,0.00268734,-0.01489207,0.020162 14,-0.00207225,-0.01518158,0.02069614,-0.00037485,0.01059795,-0.013587 55,-0.00207055,-0.01518814,-0.02069369,0.00268929,-0.01489874,-0.02015 923,-0.00037587,0.01059541,0.01357695,0.02403810,-0.11420020,0.0000034 2,0.01975157,-0.01445415,0.00192927,0.01974552,-0.01445025,-0.00192321 ,0.01505778,0.51686145,0.00000240,0.00000254,-0.09095100,0.02489664,0. 01668735,0.00125032,-0.02489164,-0.01668276,0.00125215,-0.00000288,-0. 00000289,-0.00197852,-0.00132967,0.02319418,-0.12616041,0.00133232,-0. 02319966,-0.12614748,-0.00008578,0.00261643,-0.00493669,0.00030834,0.0 0252360,-0.00559169,-0.00100115,0.02277888,-0.02751760,-0.00030721,-0. 00251959,-0.00558316,0.00008582,-0.00261505,-0.00493248,0.00100343,-0. 02278956,-0.02751495,-0.00000299,0.00000400,-0.09309032,0.02511746,-0. 01773131,0.00039800,-0.02512334,0.01773652,0.00039124,-0.00000274,-0.0 0000075,0.50941055,-0.00459235,0.00762628,-0.00000117,0.00038112,0.000 16834,-0.00012967,0.00038109,0.00016835,0.00012959,-0.00164097,-0.0020 4896,0.00000020,-0.00086222,-0.00091761,0.00159431,-0.00086243,-0.0009 1752,-0.00159394,-0.00280101,0.00062127,-0.00091575,-0.00005356,-0.000 29579,0.00003826,-0.00022047,-0.00027764,-0.00008189,-0.00005368,-0.00 029592,-0.00003825,-0.00280132,0.00062139,0.00091544,-0.00022038,-0.00 027766,0.00008193,-0.19166658,-0.11353487,0.00000928,-0.01006022,-0.01 311967,-0.00584413,-0.01006363,-0.01312109,0.00584609,-0.05628476,-0.0 2095659,0.00000036,0.67448461,0.00264903,-0.00244944,0.00000043,0.0005 5224,0.00005492,-0.00048893,0.00055224,0.00005515,0.00048905,0.0010242 6,0.00093146,0.00000003,0.00017876,-0.00182341,0.00216572,0.00017912,- 0.00182405,-0.00216525,0.00168362,0.00078817,0.00048177,0.00093457,0.0 0095217,-0.00051010,0.00018368,-0.00010224,0.00016373,0.00093455,0.000 95236,0.00051009,0.00168418,0.00078779,-0.00048225,0.00018354,-0.00010 231,-0.00016366,-0.06367567,-0.18790034,0.00000631,-0.02797235,-0.0159 1812,-0.00076495,-0.02796699,-0.01591276,0.00076971,0.00869484,0.01929 626,-0.00000219,-0.08124666,0.36228959,-0.00000025,0.00000015,-0.00036 780,-0.00032770,-0.00033390,0.00035512,0.00032755,0.00033403,0.0003549 4,-0.00000008,-0.00000001,0.00053437,-0.00081653,0.00172428,-0.0011383 7,0.00081667,-0.00172347,-0.00113683,-0.00155749,-0.00040273,-0.001053 21,-0.00067061,-0.00069238,0.00066983,0.00065768,-0.00007759,0.0002032 0,0.00067014,0.00069209,0.00066946,0.00155683,0.00040198,-0.00105287,- 0.00065768,0.00007764,0.00020308,0.00000701,0.00000803,-0.06964417,-0. 02369195,-0.01711817,0.00930987,0.02369718,0.01712271,0.00930875,-0.00 000096,-0.00000268,0.00334084,-0.00001662,-0.00000725,0.04737459,-0.00 077710,0.00077906,-0.00000013,-0.00008317,-0.00000488,0.00009611,-0.00 008318,-0.00000492,-0.00009613,-0.00016106,-0.00034234,0.00000002,0.00 045642,-0.00042130,0.00004954,0.00045649,-0.00042135,-0.00004937,-0.00 015342,0.00033228,-0.00018169,0.00008464,-0.00000850,0.00006403,-0.000 07511,0.00008102,-0.00012534,0.00008464,-0.00000853,-0.00006404,-0.000 15345,0.00033230,0.00018158,-0.00007511,0.00008106,0.00012530,-0.02949 982,0.01921270,-0.00000004,0.00196748,0.00066001,-0.00023802,0.0019665 8,0.00065987,0.00023774,-0.00152531,-0.00496460,0.00000061,-0.39306322 ,0.18142704,0.00000680,0.42063370,-0.00099078,0.00101409,-0.00000011,0 .00002793,0.00004779,0.00001788,0.00002793,0.00004779,-0.00001791,-0.0 0036961,-0.00020740,0.,0.00030355,-0.00054903,0.00034060,0.00030367,-0 .00054953,-0.00034048,0.00010740,0.00043870,-0.00043245,0.00007754,0.0 0012615,-0.00002507,0.00008856,0.00010342,-0.00001280,0.00007763,0.000 12626,0.00002503,0.00010741,0.00043905,0.00043233,0.00008858,0.0001034 3,0.00001279,-0.03408284,0.00855396,0.00000082,-0.00073817,-0.00034989 ,-0.00068377,-0.00073833,-0.00035040,0.00068389,-0.00470591,-0.0039314 5,0.00000025,0.23780435,-0.16007521,-0.00000274,-0.19738890,0.15501228 ,-0.00000007,0.00000028,0.00038449,0.00004641,-0.00004296,-0.00003220, -0.00004643,0.00004291,-0.00003222,-0.00000007,-0.00000007,0.00012149, -0.00031035,0.00028931,0.00027390,0.00031022,-0.00028962,0.00027359,-0 .00022959,-0.00023993,0.00018285,-0.00005169,-0.00010400,-0.00007502,- 0.00018897,-0.00004413,-0.00004695,0.00005178,0.00010406,-0.00007495,0 .00022958,0.00024003,0.00018259,0.00018884,0.00004407,-0.00004688,0.00 000292,-0.00000044,-0.00291202,0.00022556,-0.00023105,0.00086027,-0.00 022527,0.00023194,0.00085953,-0.00000186,0.00000011,-0.00163880,0.0000 0597,-0.00000225,0.00206919,-0.00000696,0.00000174,-0.00034886||-0.000 00047,0.00000098,0.00000031,0.00000037,-0.00000006,-0.00000044,0.00000 039,-0.00000017,0.00000022,0.00000046,-0.00000042,-0.00000004,-0.00000 102,-0.00000184,0.00000052,-0.00000031,-0.00000163,-0.00000028,0.00000 064,0.00000073,0.00000010,0.00000016,0.00000002,0.00000007,0.00000010, 0.00000003,-0.00000005,-0.00000030,0.00000021,-0.00000011,0.00000033,0 .00000049,0.,0.00000014,0.,0.00000008,0.00000059,0.00000319,0.00000043 ,-0.00000008,-0.00000048,-0.00000057,-0.00000015,-0.00000036,0.0000003 6,0.00000054,-0.00000040,-0.00000048,-0.00000070,-0.00000118,-0.000000 01,-0.00000070,0.00000087,-0.00000012|||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 14 minutes 55.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 19:05:41 2013.