Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73550/Gau-30423.inp -scrdir=/home/scan-user-1/run/73550/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3931396.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- Ammonium EDG Frequency ---------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14588 1.33896 1.20896 H 0.94456 1.3319 1.20059 H -0.51657 2.36452 1.19958 H -0.51202 0.82171 2.09558 C -0.14994 -0.80713 -0.013 H -0.54045 -1.31085 0.87101 H -0.49496 -1.29614 -0.92127 H 0.94006 -0.79091 0.01584 C -2.16729 0.6199 -0.01283 H -2.51451 1.65335 0.01293 H -2.51337 0.12889 -0.91956 H -2.51165 0.08678 0.87308 C -0.1428 1.34304 -1.24684 H 0.95262 1.33693 -1.17794 H -0.51449 2.37347 -1.17753 N -0.65503 0.61831 -0.01169 O -0.63776 0.64314 -2.33679 H -0.34997 1.0558 -3.16317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145878 1.338961 1.208956 2 1 0 0.944557 1.331898 1.200594 3 1 0 -0.516573 2.364517 1.199584 4 1 0 -0.512021 0.821711 2.095576 5 6 0 -0.149943 -0.807129 -0.013004 6 1 0 -0.540451 -1.310845 0.871008 7 1 0 -0.494956 -1.296136 -0.921268 8 1 0 0.940058 -0.790910 0.015844 9 6 0 -2.167287 0.619904 -0.012833 10 1 0 -2.514506 1.653345 0.012925 11 1 0 -2.513367 0.128892 -0.919562 12 1 0 -2.511648 0.086783 0.873084 13 6 0 -0.142803 1.343038 -1.246841 14 1 0 0.952622 1.336931 -1.177938 15 1 0 -0.514487 2.373466 -1.177531 16 7 0 -0.655026 0.618305 -0.011688 17 8 0 -0.637757 0.643136 -2.336788 18 1 0 -0.349969 1.055797 -3.163166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090490 0.000000 3 H 1.090536 1.789191 0.000000 4 H 1.089818 1.784069 1.784117 0.000000 5 C 2.469596 2.691874 3.415278 2.688927 0.000000 6 H 2.700253 3.049257 3.690097 2.459303 1.089818 7 H 3.406383 3.671656 4.230705 3.686043 1.087706 8 H 2.671914 2.431042 3.671476 3.005722 1.090503 9 C 2.468989 3.415101 2.690443 2.688126 2.471052 10 H 2.672027 3.671376 2.430157 3.006492 3.412589 11 H 3.405857 4.230783 3.670965 3.684622 2.698843 12 H 2.697708 3.688215 3.045488 2.456240 2.676169 13 C 2.455802 2.678136 2.677334 3.402919 2.479037 14 H 2.627541 2.378551 2.977764 3.623055 2.677632 15 H 2.627050 2.978112 2.377133 3.622317 3.406641 16 N 1.506170 2.130143 2.129696 2.121883 1.512274 17 O 3.646700 3.935884 3.934942 4.437741 2.782302 18 H 4.386033 4.560091 4.557861 5.266443 3.665245 6 7 8 9 10 6 H 0.000000 7 H 1.792914 0.000000 8 H 1.787049 1.786812 0.000000 9 C 2.674988 2.700584 3.412743 0.000000 10 H 3.663280 3.694690 4.231832 1.090516 0.000000 11 H 3.028429 2.470767 3.694207 1.087668 1.787034 12 H 2.416399 3.033020 3.663261 1.089794 1.787176 13 C 3.418553 2.682396 2.705678 2.478757 2.703382 14 H 3.665810 3.015693 2.439873 3.406674 3.679572 15 H 4.215606 3.678591 3.681456 2.676425 2.436357 16 N 2.124594 2.125569 2.128600 1.512262 2.128281 17 O 3.757322 2.405175 3.175038 2.782224 3.172359 18 H 4.681008 3.252494 3.896229 3.662956 3.889709 11 12 13 14 15 11 H 0.000000 12 H 1.793141 0.000000 13 C 2.683437 3.418141 0.000000 14 H 3.679565 4.215534 1.097607 0.000000 15 H 3.016651 3.663686 1.097604 1.796333 0.000000 16 N 2.125369 2.124237 1.520925 2.112130 2.111760 17 O 2.406427 3.758228 1.386660 2.086526 2.086412 18 H 3.251646 4.680081 1.948776 2.391006 2.388737 16 17 18 16 N 0.000000 17 O 2.325297 0.000000 18 H 3.196290 0.967477 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5731472 2.7358991 2.7259568 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0255621257 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393207676 A.U. after 12 cycles Convg = 0.7000D-08 -V/T = 2.0096 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64958668. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.89D+01 1.40D+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= 1.30D+00 1.77D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 8.41D-03 1.83D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.28D-05 7.23D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 9.00D-09 1.51D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 5.36D-12 2.81D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 2.77D-15 6.98D-09. Inverted reduced A of dimension 287 with in-core refinement. Isotropic polarizability for W= 0.000000 51.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34187 -14.64137 -10.46952 -10.41283 -10.40389 Alpha occ. eigenvalues -- -10.40388 -1.23885 -1.17385 -0.92218 -0.91708 Alpha occ. eigenvalues -- -0.90690 -0.79691 -0.73181 -0.69967 -0.69918 Alpha occ. eigenvalues -- -0.66104 -0.63919 -0.60274 -0.58962 -0.58422 Alpha occ. eigenvalues -- -0.57461 -0.57122 -0.57100 -0.54091 -0.46627 Alpha virt. eigenvalues -- -0.11995 -0.09179 -0.06446 -0.06435 -0.05990 Alpha virt. eigenvalues -- -0.04477 -0.02450 -0.01986 -0.01409 -0.00493 Alpha virt. eigenvalues -- -0.00465 0.00333 0.01523 0.02203 0.04012 Alpha virt. eigenvalues -- 0.05269 0.06480 0.29041 0.29932 0.30279 Alpha virt. eigenvalues -- 0.32444 0.33194 0.37565 0.42036 0.42692 Alpha virt. eigenvalues -- 0.47067 0.52048 0.55415 0.55674 0.57994 Alpha virt. eigenvalues -- 0.62190 0.62444 0.63973 0.67181 0.67427 Alpha virt. eigenvalues -- 0.69170 0.70029 0.71255 0.72183 0.72898 Alpha virt. eigenvalues -- 0.73563 0.74557 0.75328 0.78063 0.78478 Alpha virt. eigenvalues -- 0.84825 0.89319 1.00388 1.04520 1.13612 Alpha virt. eigenvalues -- 1.16086 1.24945 1.28001 1.29336 1.31157 Alpha virt. eigenvalues -- 1.31244 1.41977 1.44996 1.56023 1.62157 Alpha virt. eigenvalues -- 1.62400 1.63688 1.64525 1.65716 1.67058 Alpha virt. eigenvalues -- 1.68245 1.70878 1.76677 1.79026 1.82909 Alpha virt. eigenvalues -- 1.82929 1.84628 1.86854 1.86977 1.88233 Alpha virt. eigenvalues -- 1.91246 1.91989 1.92624 1.92946 1.93533 Alpha virt. eigenvalues -- 1.97066 2.09944 2.11722 2.15813 2.21488 Alpha virt. eigenvalues -- 2.23427 2.23953 2.35185 2.37451 2.40702 Alpha virt. eigenvalues -- 2.43392 2.45102 2.46855 2.46958 2.47478 Alpha virt. eigenvalues -- 2.49898 2.50756 2.54039 2.63345 2.67344 Alpha virt. eigenvalues -- 2.68971 2.70129 2.71332 2.74394 2.74607 Alpha virt. eigenvalues -- 2.75399 2.83449 2.98219 3.04607 3.05593 Alpha virt. eigenvalues -- 3.07429 3.21428 3.22073 3.23064 3.24391 Alpha virt. eigenvalues -- 3.24902 3.28045 3.31186 3.32478 3.83861 Alpha virt. eigenvalues -- 4.00486 4.32689 4.33573 4.34325 4.34531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919881 0.388999 0.388989 0.392238 -0.042081 -0.003226 2 H 0.388999 0.502712 -0.023736 -0.022775 -0.003441 -0.000390 3 H 0.388989 -0.023736 0.502848 -0.022776 0.004010 0.000021 4 H 0.392238 -0.022775 -0.022776 0.493756 -0.003002 0.003149 5 C -0.042081 -0.003441 0.004010 -0.003002 4.939476 0.390350 6 H -0.003226 -0.000390 0.000021 0.003149 0.390350 0.505773 7 H 0.003519 0.000012 -0.000179 0.000018 0.390755 -0.021779 8 H -0.002973 0.003296 0.000014 -0.000422 0.387627 -0.024489 9 C -0.042140 0.004010 -0.003442 -0.003030 -0.046356 -0.003521 10 H -0.002983 0.000013 0.003300 -0.000420 0.003832 0.000046 11 H 0.003525 -0.000180 0.000013 0.000018 -0.002389 -0.000411 12 H -0.003233 0.000023 -0.000395 0.003165 -0.003534 0.003259 13 C -0.041687 -0.003418 -0.003439 0.003578 -0.038970 0.003901 14 H -0.001163 0.004545 -0.000776 -0.000104 -0.007931 -0.000082 15 H -0.001182 -0.000775 0.004556 -0.000103 0.005101 -0.000136 16 N 0.240346 -0.028888 -0.028914 -0.028208 0.228462 -0.029381 17 O 0.002134 0.000007 0.000007 -0.000078 -0.002427 0.000194 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000177 0.000000 7 8 9 10 11 12 1 C 0.003519 -0.002973 -0.042140 -0.002983 0.003525 -0.003233 2 H 0.000012 0.003296 0.004010 0.000013 -0.000180 0.000023 3 H -0.000179 0.000014 -0.003442 0.003300 0.000013 -0.000395 4 H 0.000018 -0.000422 -0.003030 -0.000420 0.000018 0.003165 5 C 0.390755 0.387627 -0.046356 0.003832 -0.002389 -0.003534 6 H -0.021779 -0.024489 -0.003521 0.000046 -0.000411 0.003259 7 H 0.467657 -0.021458 -0.002402 0.000030 0.002619 -0.000405 8 H -0.021458 0.510597 0.003830 -0.000202 0.000031 0.000044 9 C -0.002402 0.003830 4.939351 0.387630 0.390784 0.390351 10 H 0.000030 -0.000202 0.387630 0.510695 -0.021451 -0.024489 11 H 0.002619 0.000031 0.390784 -0.021451 0.467746 -0.021772 12 H -0.000405 0.000044 0.390351 -0.024489 -0.021772 0.505842 13 C -0.005766 -0.002212 -0.038964 -0.002226 -0.005742 0.003908 14 H -0.000192 0.004098 0.005108 -0.000080 0.000272 -0.000135 15 H 0.000275 -0.000080 -0.007972 0.004120 -0.000189 -0.000082 16 N -0.027509 -0.029497 0.228296 -0.029511 -0.027540 -0.029405 17 O 0.010283 -0.000689 -0.002336 -0.000700 0.010252 0.000196 18 H -0.000243 -0.000026 0.000175 -0.000026 -0.000242 0.000000 13 14 15 16 17 18 1 C -0.041687 -0.001163 -0.001182 0.240346 0.002134 -0.000130 2 H -0.003418 0.004545 -0.000775 -0.028888 0.000007 -0.000003 3 H -0.003439 -0.000776 0.004556 -0.028914 0.000007 -0.000003 4 H 0.003578 -0.000104 -0.000103 -0.028208 -0.000078 0.000004 5 C -0.038970 -0.007931 0.005101 0.228462 -0.002427 0.000177 6 H 0.003901 -0.000082 -0.000136 -0.029381 0.000194 0.000000 7 H -0.005766 -0.000192 0.000275 -0.027509 0.010283 -0.000243 8 H -0.002212 0.004098 -0.000080 -0.029497 -0.000689 -0.000026 9 C -0.038964 0.005108 -0.007972 0.228296 -0.002336 0.000175 10 H -0.002226 -0.000080 0.004120 -0.029511 -0.000700 -0.000026 11 H -0.005742 0.000272 -0.000189 -0.027540 0.010252 -0.000242 12 H 0.003908 -0.000135 -0.000082 -0.029405 0.000196 0.000000 13 C 4.703135 0.385543 0.385462 0.221609 0.251791 -0.019182 14 H 0.385543 0.577830 -0.046724 -0.036559 -0.035997 -0.002064 15 H 0.385462 -0.046724 0.577945 -0.036436 -0.035957 -0.002133 16 N 0.221609 -0.036559 -0.036436 6.878218 -0.060061 0.004694 17 O 0.251791 -0.035997 -0.035957 -0.060061 8.082819 0.299667 18 H -0.019182 -0.002064 -0.002133 0.004694 0.299667 0.356681 Mulliken atomic charges: 1 1 C -0.198834 2 H 0.179990 3 H 0.179902 4 H 0.184995 5 C -0.199659 6 H 0.176723 7 H 0.204764 8 H 0.172513 9 C -0.199370 10 H 0.172422 11 H 0.204655 12 H 0.176662 13 C 0.202678 14 H 0.154411 15 H 0.154309 16 N -0.409714 17 O -0.519103 18 H 0.362656 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346053 5 C 0.354341 9 C 0.354369 13 C 0.511399 16 N -0.409714 17 O -0.156448 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.185925 2 H 0.049439 3 H 0.049341 4 H 0.057601 5 C 0.175509 6 H 0.049513 7 H 0.080096 8 H 0.044583 9 C 0.175667 10 H 0.044545 11 H 0.079939 12 H 0.049464 13 C 0.662402 14 H -0.023591 15 H -0.023562 16 N -0.390658 17 O -0.608595 18 H 0.342382 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.342306 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.349701 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.349615 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.615249 14 H 0.000000 15 H 0.000000 16 N -0.390658 17 O -0.266213 18 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 775.2896 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3445 Y= 4.1146 Z= -1.0441 Tot= 4.8494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8983 YY= -27.2314 ZZ= -24.5508 XY= -1.6181 XZ= -1.5781 YZ= -3.8807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6714 YY= -0.0046 ZZ= 2.6760 XY= -1.6181 XZ= -1.5781 YZ= -3.8807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.2894 YYY= -56.1263 ZZZ= 6.6673 XYY= 19.3794 XXY= -19.0848 XXZ= 14.5908 XZZ= 23.3245 YZZ= -4.8226 YYZ= 6.7472 XYZ= -0.1149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.4877 YYYY= -250.8255 ZZZZ= -224.7226 XXXY= 37.0248 XXXZ= -24.5444 YYYX= 34.2686 YYYZ= 18.5639 ZZZX= -24.6120 ZZZY= -24.8917 XXYY= -88.0912 XXZZ= -110.2552 YYZZ= -81.0037 XXYZ= 9.6689 YYXZ= -7.0638 ZZXY= 15.7534 N-N= 2.860255621257D+02 E-N=-1.234263781224D+03 KE= 2.866392523020D+02 Exact polarizability: 49.629 0.522 50.009 -0.272 -0.401 54.347 Approx polarizability: 67.343 1.322 68.296 0.098 0.118 71.446 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 --- -125.7590 -18.8629 -7.6235 -0.0009 -0.0006 0.0004 Low frequencies --- 6.9405 124.5028 210.3745 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -125.7548 124.4527 210.3497 Red. masses -- 1.1450 1.7609 1.2465 Frc consts -- 0.0107 0.0161 0.0325 IR Inten -- 149.5385 0.1152 0.2386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 2 1 0.00 0.00 -0.01 0.03 -0.23 0.06 0.03 0.30 -0.23 3 1 0.00 0.00 0.01 0.23 0.04 -0.06 -0.27 -0.12 0.22 4 1 0.02 -0.01 0.00 -0.11 0.08 0.00 0.36 -0.25 0.00 5 6 -0.01 0.00 -0.01 -0.03 0.02 -0.08 -0.03 0.01 -0.05 6 1 0.00 0.01 0.00 0.20 0.07 0.05 -0.26 -0.10 -0.21 7 1 -0.03 0.00 0.00 -0.26 -0.02 0.04 0.19 0.13 -0.20 8 1 -0.01 0.00 -0.03 -0.02 0.02 -0.36 -0.04 -0.01 0.22 9 6 -0.01 0.01 0.01 -0.03 0.02 0.08 -0.02 0.03 0.05 10 1 -0.01 0.01 0.03 -0.03 0.01 0.35 -0.01 0.03 -0.17 11 1 -0.01 0.02 0.00 -0.07 0.24 -0.03 -0.06 -0.17 0.18 12 1 -0.01 0.00 0.00 0.01 -0.20 -0.04 0.01 0.23 0.19 13 6 0.00 0.00 0.00 -0.10 0.07 0.00 -0.04 0.03 0.00 14 1 0.00 0.02 0.05 -0.10 0.32 0.08 -0.04 0.13 0.04 15 1 -0.01 -0.01 -0.05 -0.33 -0.01 -0.08 -0.14 0.00 -0.04 16 7 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 17 8 0.08 -0.05 0.00 0.13 -0.09 0.00 0.07 -0.05 0.00 18 1 -0.81 0.57 0.00 0.26 -0.18 0.00 0.12 -0.09 0.00 4 5 6 A A A Frequencies -- 264.0716 270.6551 290.0511 Red. masses -- 1.0842 1.1522 2.1674 Frc consts -- 0.0445 0.0497 0.1074 IR Inten -- 0.9997 1.4744 2.3832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.02 -0.01 0.03 0.06 0.09 -0.11 2 1 0.00 0.33 -0.22 -0.01 0.21 -0.07 0.06 0.08 -0.20 3 1 -0.30 -0.09 0.15 -0.22 -0.08 0.17 0.07 0.09 -0.21 4 1 0.31 -0.18 0.00 0.17 -0.18 0.01 0.13 0.20 -0.01 5 6 -0.03 -0.02 0.03 0.03 0.02 -0.01 -0.08 -0.06 0.10 6 1 0.30 0.14 0.26 -0.07 -0.03 -0.08 -0.34 -0.06 -0.01 7 1 -0.39 -0.16 0.24 0.14 0.06 -0.07 0.11 -0.02 0.00 8 1 -0.02 -0.03 -0.40 0.02 0.04 0.12 -0.09 -0.13 0.38 9 6 -0.01 -0.02 0.00 0.01 0.05 -0.04 -0.03 -0.10 0.10 10 1 -0.02 -0.02 -0.01 0.04 0.04 0.44 -0.09 -0.13 0.41 11 1 0.00 -0.02 0.00 0.04 0.48 -0.28 -0.05 0.13 -0.02 12 1 -0.01 -0.01 0.00 -0.04 -0.36 -0.30 0.05 -0.37 -0.04 13 6 0.03 -0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.01 14 1 0.02 -0.06 0.03 0.01 -0.06 -0.04 -0.01 -0.02 0.07 15 1 0.07 0.00 0.03 0.05 0.00 -0.04 -0.01 -0.02 0.07 16 7 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 17 8 0.02 0.04 -0.01 -0.04 -0.05 0.02 0.07 0.11 -0.10 18 1 0.07 0.04 0.00 -0.05 -0.10 0.00 0.15 0.21 -0.02 7 8 9 A A A Frequencies -- 359.4520 387.3625 438.5235 Red. masses -- 2.2362 2.8955 2.4993 Frc consts -- 0.1702 0.2560 0.2832 IR Inten -- 0.0976 4.3858 0.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.10 0.00 -0.09 -0.14 0.05 0.04 0.02 -0.14 2 1 0.13 -0.16 -0.13 -0.09 -0.14 0.15 0.04 0.00 -0.30 3 1 0.20 -0.07 0.13 -0.10 -0.14 0.17 0.08 0.04 -0.25 4 1 0.21 -0.15 0.00 -0.17 -0.26 -0.05 0.16 0.19 0.01 5 6 0.00 -0.01 0.17 0.13 0.02 0.13 0.16 -0.04 -0.04 6 1 -0.07 0.13 0.22 0.19 0.09 0.19 0.31 -0.18 -0.05 7 1 0.05 -0.15 0.23 0.24 -0.17 0.19 0.27 -0.06 -0.07 8 1 -0.01 -0.02 0.25 0.13 0.21 0.17 0.15 0.25 -0.07 9 6 0.01 0.01 -0.17 -0.03 0.13 0.13 -0.13 0.12 -0.04 10 1 0.02 0.01 -0.26 0.14 0.19 0.16 0.10 0.19 -0.08 11 1 0.16 -0.01 -0.22 -0.24 0.16 0.19 -0.16 0.19 -0.07 12 1 -0.15 0.03 -0.22 0.01 0.21 0.20 -0.28 0.20 -0.05 13 6 -0.13 0.09 0.00 -0.03 -0.04 -0.10 -0.04 -0.07 0.14 14 1 -0.12 0.34 -0.04 -0.03 -0.05 -0.07 -0.04 -0.10 0.19 15 1 -0.36 0.01 0.04 -0.02 -0.04 -0.07 0.00 -0.06 0.17 16 7 0.01 -0.01 0.00 -0.03 -0.03 -0.04 -0.10 -0.10 0.02 17 8 -0.02 0.01 0.00 0.03 0.04 -0.19 0.02 0.02 0.07 18 1 -0.06 0.04 0.00 0.10 0.13 -0.13 0.07 0.08 0.12 10 11 12 A A A Frequencies -- 445.9463 551.8486 737.9881 Red. masses -- 2.2764 3.4382 3.6902 Frc consts -- 0.2667 0.6169 1.1841 IR Inten -- 0.0195 14.5431 11.5613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 -0.01 0.10 0.13 0.23 -0.06 -0.08 -0.13 2 1 -0.11 0.28 0.15 0.10 0.12 0.16 -0.06 -0.09 -0.10 3 1 -0.30 0.01 -0.21 0.09 0.13 0.15 -0.06 -0.08 -0.10 4 1 -0.16 0.14 0.00 0.12 0.18 0.27 -0.08 -0.11 -0.16 5 6 0.00 -0.18 -0.01 0.01 -0.01 -0.06 -0.09 0.25 0.00 6 1 -0.06 -0.13 -0.01 0.12 -0.25 -0.15 -0.07 0.21 -0.02 7 1 -0.09 -0.12 -0.01 -0.08 0.22 -0.15 -0.07 0.25 -0.01 8 1 0.00 -0.31 -0.03 0.01 0.00 -0.21 -0.09 0.24 -0.02 9 6 0.14 0.09 0.00 -0.01 0.00 -0.06 0.27 0.00 0.00 10 1 0.32 0.15 0.01 0.00 0.01 -0.21 0.26 -0.01 -0.02 11 1 0.04 0.17 0.00 0.23 -0.01 -0.15 0.26 0.01 -0.01 12 1 0.04 0.16 0.00 -0.27 0.03 -0.15 0.22 0.00 -0.02 13 6 -0.08 0.05 0.01 -0.10 -0.14 0.00 -0.13 -0.18 0.17 14 1 -0.08 0.34 -0.08 -0.11 -0.14 -0.01 -0.13 -0.16 0.19 15 1 -0.35 -0.06 0.11 -0.10 -0.15 -0.01 -0.11 -0.18 0.19 16 7 0.11 -0.10 0.00 -0.01 -0.01 0.19 -0.01 -0.01 0.00 17 8 -0.01 0.01 0.01 0.00 0.00 -0.21 0.00 -0.01 -0.03 18 1 -0.05 0.05 0.01 0.16 0.23 -0.04 0.19 0.28 0.18 13 14 15 A A A Frequencies -- 885.3419 924.5041 973.9224 Red. masses -- 2.5932 2.8092 2.4402 Frc consts -- 1.1976 1.4146 1.3637 IR Inten -- 66.4223 18.8856 6.4849 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.07 -0.05 0.04 0.00 0.05 0.07 0.18 2 1 0.07 0.05 0.28 -0.05 -0.23 -0.26 0.05 0.07 -0.04 3 1 0.02 0.08 0.28 0.20 0.13 0.26 0.04 0.06 -0.06 4 1 -0.14 -0.20 -0.19 0.09 -0.06 0.00 0.14 0.21 0.30 5 6 0.05 -0.07 -0.04 0.03 -0.20 0.00 -0.07 0.07 -0.05 6 1 -0.13 0.26 0.06 0.12 -0.20 0.04 0.03 0.20 0.07 7 1 0.03 -0.26 0.06 0.14 -0.23 -0.03 0.19 -0.34 0.07 8 1 0.05 -0.20 0.10 0.03 0.12 0.01 -0.09 0.35 0.12 9 6 -0.08 0.02 -0.04 0.20 0.03 0.00 0.09 -0.05 -0.05 10 1 -0.20 -0.02 0.10 -0.09 -0.06 -0.01 0.35 0.04 0.11 11 1 -0.25 -0.05 0.06 0.25 -0.05 0.03 -0.37 0.06 0.07 12 1 0.28 -0.04 0.06 0.23 -0.05 -0.04 0.17 0.09 0.07 13 6 -0.08 -0.12 0.15 -0.07 0.05 0.00 0.01 0.02 -0.04 14 1 -0.08 -0.06 0.09 -0.09 -0.32 0.22 0.01 0.00 0.04 15 1 -0.03 -0.09 0.08 0.27 0.19 -0.21 -0.01 0.00 0.05 16 7 0.07 0.10 -0.20 -0.20 0.14 0.00 -0.11 -0.16 -0.13 17 8 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 0.02 0.03 18 1 0.19 0.27 0.21 0.03 -0.02 0.00 -0.10 -0.14 -0.08 16 17 18 A A A Frequencies -- 1066.3799 1076.8799 1116.5931 Red. masses -- 1.2528 1.1963 1.5271 Frc consts -- 0.8394 0.8174 1.1218 IR Inten -- 1.5871 0.3140 39.8316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.05 0.04 0.00 -0.06 -0.09 0.04 2 1 -0.04 -0.17 -0.18 -0.06 -0.23 -0.24 -0.06 0.04 -0.36 3 1 0.14 0.10 0.18 0.20 0.13 0.22 0.05 -0.05 -0.37 4 1 0.10 -0.07 0.00 0.13 -0.08 0.01 0.23 0.34 0.41 5 6 -0.02 -0.02 0.06 0.07 0.03 0.02 0.03 0.00 -0.04 6 1 0.15 -0.35 -0.06 -0.18 0.05 -0.07 -0.10 0.25 0.04 7 1 0.01 0.23 -0.09 -0.23 0.26 0.01 -0.03 -0.12 0.06 8 1 -0.02 0.15 -0.14 0.08 -0.43 -0.06 0.03 -0.15 0.09 9 6 0.01 0.03 -0.06 0.00 -0.07 -0.03 -0.01 0.04 -0.03 10 1 -0.15 -0.03 0.15 0.42 0.07 0.07 -0.18 -0.02 0.09 11 1 -0.22 -0.09 0.09 -0.33 0.13 -0.01 -0.08 -0.08 0.05 12 1 0.38 -0.02 0.06 -0.09 0.15 0.08 0.27 -0.02 0.04 13 6 0.08 -0.06 0.00 -0.02 0.02 0.00 0.04 0.05 0.08 14 1 0.10 0.37 -0.14 -0.03 -0.11 0.04 0.04 0.07 -0.03 15 1 -0.31 -0.21 0.14 0.09 0.06 -0.04 0.04 0.06 -0.03 16 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.03 17 8 -0.02 0.01 0.00 0.01 0.00 0.00 -0.04 -0.06 -0.07 18 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.14 0.19 0.11 19 20 21 A A A Frequencies -- 1168.5329 1173.5385 1213.2390 Red. masses -- 1.3868 3.1190 1.1854 Frc consts -- 1.1157 2.5308 1.0280 IR Inten -- 2.5883 40.5186 52.0572 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.03 0.06 -0.05 0.00 0.00 -0.02 2 1 0.06 0.19 0.20 0.04 -0.04 0.19 0.00 -0.01 0.02 3 1 -0.16 -0.12 -0.20 -0.03 0.03 0.21 0.00 0.00 0.03 4 1 -0.11 0.08 0.00 -0.11 -0.17 -0.24 -0.01 -0.03 -0.04 5 6 -0.01 0.00 0.08 -0.05 -0.02 0.02 -0.06 -0.03 0.00 6 1 0.09 -0.34 -0.06 0.11 -0.10 0.04 0.14 -0.11 0.04 7 1 -0.03 0.32 -0.08 0.10 0.01 -0.05 0.14 -0.09 -0.04 8 1 -0.01 0.05 -0.16 -0.05 0.23 -0.03 -0.06 0.27 0.00 9 6 -0.01 0.01 -0.08 0.00 -0.05 0.02 -0.01 -0.06 0.00 10 1 -0.05 -0.01 0.16 0.25 0.03 -0.04 0.28 0.03 0.00 11 1 -0.31 -0.07 0.08 0.00 0.10 -0.06 -0.13 0.10 -0.04 12 1 0.35 0.03 0.06 -0.18 0.07 0.03 -0.15 0.10 0.04 13 6 -0.09 0.07 0.01 0.13 0.18 0.23 0.02 0.03 -0.03 14 1 -0.10 -0.34 -0.03 0.11 0.19 0.35 0.04 0.05 -0.27 15 1 0.29 0.21 0.04 0.12 0.15 0.34 0.05 0.06 -0.25 16 7 0.02 -0.01 0.00 -0.02 -0.02 -0.02 0.02 0.03 0.02 17 8 0.02 -0.02 0.00 -0.09 -0.12 -0.18 -0.03 -0.04 0.02 18 1 0.01 -0.01 -0.01 -0.13 -0.19 -0.25 0.36 0.51 0.41 22 23 24 A A A Frequencies -- 1242.1680 1290.0039 1310.3932 Red. masses -- 1.3247 1.9648 2.0104 Frc consts -- 1.2042 1.9264 2.0339 IR Inten -- 1.3420 28.1908 14.3280 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.01 0.02 0.07 -0.05 -0.07 0.06 2 1 0.07 0.21 0.19 0.01 0.00 -0.08 -0.05 0.13 -0.27 3 1 -0.17 -0.13 -0.19 0.00 0.01 -0.08 0.14 0.00 -0.27 4 1 -0.12 0.08 0.00 0.02 0.03 0.08 0.12 0.17 0.27 5 6 0.04 -0.01 0.02 0.04 0.04 0.09 -0.05 -0.05 0.06 6 1 -0.07 -0.02 -0.03 -0.11 -0.26 -0.15 0.15 -0.23 0.04 7 1 -0.09 0.12 0.00 -0.12 0.33 -0.01 0.15 0.15 -0.13 8 1 0.04 -0.12 -0.04 0.05 -0.22 -0.25 -0.05 0.26 -0.16 9 6 0.02 -0.03 -0.02 0.02 0.05 0.09 -0.03 -0.07 0.06 10 1 0.13 0.00 0.04 -0.23 -0.02 -0.25 0.26 0.04 -0.16 11 1 -0.15 0.05 0.00 0.36 -0.01 -0.01 0.09 0.20 -0.13 12 1 -0.01 0.07 0.03 -0.21 -0.20 -0.15 -0.26 0.06 0.04 13 6 0.06 -0.04 0.00 0.03 0.05 0.00 -0.04 -0.06 0.04 14 1 0.04 0.24 0.53 0.04 0.06 -0.04 -0.04 0.00 0.06 15 1 -0.22 -0.11 -0.54 0.05 0.06 -0.02 0.02 -0.04 0.04 16 7 -0.08 0.05 0.00 -0.06 -0.09 -0.18 0.10 0.14 -0.12 17 8 -0.04 0.02 0.00 -0.03 -0.04 0.01 0.02 0.03 0.00 18 1 0.01 0.02 0.01 0.21 0.29 0.25 -0.18 -0.26 -0.20 25 26 27 A A A Frequencies -- 1335.6581 1442.7485 1451.0237 Red. masses -- 1.5045 1.1399 1.1466 Frc consts -- 1.5814 1.3980 1.4224 IR Inten -- 4.0261 6.3322 6.8751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 -0.01 0.00 -0.01 -0.03 -0.04 -0.07 2 1 -0.05 -0.18 -0.08 0.00 0.00 0.02 -0.01 0.22 0.43 3 1 0.15 0.11 0.09 0.03 0.01 0.05 0.22 0.06 0.42 4 1 0.19 -0.13 0.00 0.03 0.02 0.02 0.24 0.33 0.27 5 6 -0.05 0.02 0.00 0.02 -0.08 0.00 0.01 -0.03 0.00 6 1 0.14 -0.08 0.03 -0.13 0.39 0.19 -0.10 0.13 0.04 7 1 0.14 -0.05 -0.03 -0.16 0.40 -0.18 -0.09 0.15 -0.05 8 1 -0.05 0.09 0.00 0.00 0.39 0.03 0.01 0.15 -0.01 9 6 -0.04 0.04 0.00 0.06 0.01 0.00 -0.04 0.00 0.00 10 1 -0.11 0.02 0.00 -0.30 -0.11 -0.03 0.19 0.08 0.00 11 1 0.09 -0.12 0.03 -0.36 0.00 0.16 0.25 -0.03 -0.09 12 1 0.12 -0.11 -0.03 -0.34 -0.02 -0.17 0.22 -0.03 0.08 13 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 14 1 -0.06 -0.08 0.58 0.00 0.00 0.01 -0.01 -0.03 0.10 15 1 0.06 0.09 -0.58 0.01 0.01 -0.05 -0.03 -0.02 0.11 16 7 0.13 -0.09 0.00 0.03 -0.02 0.00 -0.02 -0.02 -0.02 17 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.05 28 29 30 A A A Frequencies -- 1455.3888 1482.1698 1496.3931 Red. masses -- 1.2196 1.0464 1.0457 Frc consts -- 1.5221 1.3543 1.3796 IR Inten -- 1.8741 0.1550 4.2575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.02 -0.02 0.00 -0.02 -0.03 0.03 2 1 -0.01 0.10 0.05 0.01 0.09 -0.22 -0.01 0.54 -0.14 3 1 0.10 0.02 0.06 -0.05 -0.03 0.23 0.51 0.17 -0.13 4 1 0.05 0.08 0.07 -0.29 0.20 0.00 -0.18 -0.25 -0.19 5 6 -0.02 0.03 -0.01 -0.03 0.00 -0.02 0.01 0.00 -0.02 6 1 0.13 -0.19 -0.06 0.41 0.05 0.21 0.04 -0.08 -0.04 7 1 0.10 -0.19 0.07 0.04 0.19 -0.14 -0.25 0.02 0.07 8 1 -0.01 -0.18 0.03 -0.02 -0.24 0.29 0.00 0.10 0.21 9 6 0.05 0.00 0.00 -0.01 0.02 0.02 -0.01 0.01 -0.02 10 1 -0.20 -0.08 0.02 0.21 0.10 -0.27 0.08 0.03 0.21 11 1 -0.27 0.02 0.10 -0.13 -0.09 0.12 0.11 -0.20 0.06 12 1 -0.28 0.04 -0.10 0.10 -0.37 -0.18 -0.08 0.03 -0.02 13 6 0.01 0.02 -0.10 0.00 0.00 0.00 0.01 0.01 0.01 14 1 -0.03 -0.14 0.50 0.00 0.00 -0.01 0.01 -0.06 -0.02 15 1 -0.12 -0.07 0.50 0.00 0.00 -0.01 -0.06 -0.01 -0.03 16 7 0.03 0.04 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 17 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.13 0.11 0.00 0.00 0.00 0.01 0.01 0.01 31 32 33 A A A Frequencies -- 1501.5953 1507.8062 1513.3148 Red. masses -- 1.0395 1.1089 1.1557 Frc consts -- 1.3809 1.4854 1.5594 IR Inten -- 0.3942 17.3778 21.8100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.02 0.04 -0.02 -0.01 -0.03 2 1 0.00 0.06 -0.14 0.01 -0.15 -0.14 -0.01 0.11 0.29 3 1 -0.02 -0.01 0.15 -0.14 -0.04 -0.16 0.15 0.05 0.07 4 1 -0.18 0.12 0.00 -0.06 -0.11 -0.07 0.21 0.04 0.10 5 6 -0.02 0.00 0.03 -0.01 -0.04 -0.01 -0.03 0.03 -0.01 6 1 -0.12 0.20 0.08 0.23 0.23 0.24 0.36 -0.06 0.11 7 1 0.43 0.00 -0.15 0.00 0.34 -0.21 0.17 0.04 -0.08 8 1 0.00 -0.14 -0.41 -0.01 -0.06 0.18 -0.02 -0.38 0.13 9 6 0.00 0.02 -0.03 -0.03 -0.02 -0.01 0.05 -0.01 -0.01 10 1 0.12 0.04 0.41 -0.06 -0.03 0.21 -0.29 -0.12 0.12 11 1 0.14 -0.39 0.15 0.33 0.10 -0.21 -0.05 0.12 -0.04 12 1 -0.23 0.06 -0.08 0.13 0.32 0.25 -0.20 0.25 0.06 13 6 0.00 0.00 0.00 0.01 0.02 -0.05 0.01 0.01 0.07 14 1 0.01 0.01 -0.02 0.00 -0.14 0.20 0.02 -0.12 -0.32 15 1 0.00 -0.01 0.00 -0.13 -0.05 0.20 -0.13 -0.03 -0.29 16 7 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 1 0.00 0.00 0.00 0.06 0.08 0.07 -0.05 -0.08 -0.07 34 35 36 A A A Frequencies -- 1517.4068 1537.0554 1550.7718 Red. masses -- 1.0593 1.0582 1.0934 Frc consts -- 1.4370 1.4730 1.5493 IR Inten -- 35.3224 51.7215 14.7458 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 2 1 0.01 0.10 -0.36 0.00 -0.26 0.05 0.00 0.15 0.01 3 1 -0.06 -0.03 0.44 -0.25 -0.09 0.07 0.15 0.05 0.01 4 1 -0.42 0.34 0.02 0.10 0.16 0.13 -0.03 -0.04 -0.03 5 6 0.01 0.01 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 6 1 -0.10 -0.11 -0.12 0.16 -0.22 -0.07 0.09 0.06 0.07 7 1 -0.12 -0.10 0.11 -0.35 0.01 0.12 0.10 0.04 -0.06 8 1 0.00 0.13 0.01 -0.01 0.09 0.36 -0.01 -0.13 0.00 9 6 0.01 -0.02 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 10 1 -0.27 -0.10 0.03 0.09 0.03 0.37 -0.14 -0.06 0.00 11 1 0.04 0.23 -0.15 0.14 -0.34 0.12 0.00 0.13 -0.07 12 1 0.00 0.26 0.16 -0.27 0.08 -0.07 0.03 0.12 0.08 13 6 0.00 0.01 0.01 -0.02 -0.02 0.01 -0.04 -0.06 -0.03 14 1 0.00 -0.05 0.00 -0.01 0.17 0.00 -0.03 0.63 0.10 15 1 -0.03 0.00 -0.13 0.17 0.05 -0.01 0.61 0.19 0.10 16 7 0.03 -0.03 -0.01 0.01 0.02 -0.04 -0.01 -0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 37 38 39 A A A Frequencies -- 3030.6055 3086.2858 3088.1135 Red. masses -- 1.0543 1.1121 1.0310 Frc consts -- 5.7050 6.2414 5.7931 IR Inten -- 19.7269 12.1651 0.8591 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 -0.02 -0.02 -0.03 2 1 -0.03 0.00 0.00 0.02 0.00 0.00 0.57 -0.01 -0.01 3 1 0.01 -0.03 0.00 0.01 -0.02 0.00 -0.20 0.53 -0.01 4 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.18 -0.25 0.42 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 1 0.01 0.01 -0.01 -0.02 -0.03 0.05 0.05 0.06 -0.10 7 1 0.00 0.00 0.01 -0.02 -0.02 -0.05 0.03 0.04 0.08 8 1 -0.02 0.00 0.00 0.09 0.00 0.00 -0.14 -0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 -0.02 0.00 0.02 -0.08 0.00 0.04 -0.11 0.00 11 1 0.00 0.00 0.01 0.02 0.02 0.04 0.02 0.03 0.06 12 1 0.00 0.01 -0.01 0.01 0.03 -0.05 0.03 0.05 -0.08 13 6 -0.04 -0.05 0.00 0.08 -0.06 0.00 0.00 0.00 0.00 14 1 0.71 -0.02 0.04 -0.68 0.01 -0.04 0.02 0.00 0.00 15 1 -0.25 0.64 0.04 -0.24 0.66 0.04 -0.01 0.03 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 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.4320 3099.1311 3186.1688 Red. masses -- 1.0327 1.0327 1.1090 Frc consts -- 5.8262 5.8438 6.6329 IR Inten -- 3.6771 1.7029 0.1161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.04 0.00 2 1 0.00 0.00 0.00 0.16 0.00 0.00 0.65 0.00 -0.02 3 1 0.01 -0.03 0.00 -0.06 0.15 0.00 0.20 -0.56 0.02 4 1 0.01 0.01 -0.01 -0.05 -0.07 0.11 0.01 0.04 -0.05 5 6 0.02 -0.03 0.01 -0.02 0.03 -0.01 0.03 0.01 -0.01 6 1 0.16 0.19 -0.34 -0.14 -0.18 0.32 -0.09 -0.12 0.22 7 1 0.11 0.15 0.28 -0.10 -0.14 -0.26 -0.01 -0.02 -0.04 8 1 -0.45 -0.01 -0.01 0.44 0.01 0.01 -0.25 -0.01 -0.01 9 6 0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.02 0.01 10 1 -0.13 0.42 0.01 -0.14 0.43 0.01 -0.06 0.18 0.01 11 1 -0.10 -0.15 -0.28 -0.10 -0.15 -0.27 0.01 0.01 0.03 12 1 -0.13 -0.21 0.34 -0.12 -0.20 0.33 0.06 0.10 -0.17 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 15 1 -0.04 0.10 0.01 -0.01 0.03 0.00 0.00 -0.01 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 0.00 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 -- 3189.3959 3189.8487 3193.9955 Red. masses -- 1.1091 1.1087 1.1081 Frc consts -- 6.6473 6.6465 6.6605 IR Inten -- 0.2663 1.2306 0.8618 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.04 0.04 -0.02 -0.01 0.03 0.04 -0.04 2 1 -0.16 0.01 0.00 -0.35 0.00 0.01 -0.26 0.01 0.00 3 1 0.14 -0.35 0.00 -0.09 0.25 -0.01 0.10 -0.25 0.00 4 1 -0.21 -0.29 0.48 -0.03 -0.05 0.08 -0.20 -0.28 0.47 5 6 -0.05 -0.02 0.02 0.05 0.02 -0.02 0.04 0.02 -0.02 6 1 0.13 0.17 -0.31 -0.13 -0.17 0.31 -0.12 -0.16 0.29 7 1 0.01 0.02 0.05 -0.01 -0.02 -0.04 -0.02 -0.03 -0.06 8 1 0.39 0.01 0.01 -0.40 -0.01 -0.01 -0.36 -0.01 -0.01 9 6 0.00 -0.04 0.02 0.00 -0.06 0.03 0.00 0.05 -0.02 10 1 -0.09 0.28 0.01 -0.15 0.47 0.02 0.11 -0.34 -0.01 11 1 0.01 0.01 0.04 0.02 0.02 0.06 -0.02 -0.02 -0.06 12 1 0.09 0.14 -0.24 0.14 0.23 -0.39 -0.11 -0.17 0.29 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 -0.02 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 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 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3214.5062 3218.0476 3827.0552 Red. masses -- 1.1085 1.1079 1.0672 Frc consts -- 6.7483 6.7596 9.2092 IR Inten -- 0.0042 1.2404 140.8827 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 -0.01 -0.01 0.02 0.00 0.00 0.00 5 6 -0.02 -0.01 -0.07 -0.02 -0.01 -0.06 0.00 0.00 0.00 6 1 -0.11 -0.13 0.23 -0.10 -0.12 0.22 0.00 0.00 0.00 7 1 0.21 0.29 0.54 0.19 0.26 0.49 0.00 0.00 0.00 8 1 0.20 0.01 0.00 0.16 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.03 0.06 0.00 -0.03 -0.07 0.00 0.00 0.00 10 1 0.06 -0.17 0.00 -0.06 0.18 0.00 0.00 0.00 0.00 11 1 -0.18 -0.27 -0.49 0.20 0.30 0.54 0.00 0.00 0.00 12 1 0.08 0.13 -0.21 -0.09 -0.15 0.24 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 0.02 0.02 -0.06 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.41 0.86 ------------------- - 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 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 -- 394.63878 659.65195 662.05788 X -0.01447 0.55707 0.83034 Y -0.02056 0.83008 -0.55726 Z 0.99968 0.02514 0.00055 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21948 0.13130 0.13083 Rotational constants (GHZ): 4.57315 2.73590 2.72596 1 imaginary frequencies ignored. Zero-point vibrational energy 441010.0 (Joules/Mol) 105.40392 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.06 302.65 379.94 389.41 417.32 (Kelvin) 517.17 557.33 630.94 641.62 793.99 1061.80 1273.81 1330.15 1401.26 1534.28 1549.39 1606.53 1681.26 1688.46 1745.58 1787.20 1856.03 1885.36 1921.71 2075.79 2087.70 2093.98 2132.51 2152.97 2160.46 2169.39 2177.32 2183.21 2211.48 2231.21 4360.36 4440.47 4443.10 4452.19 4458.95 4584.18 4588.82 4589.48 4595.44 4624.95 4630.05 5506.27 Zero-point correction= 0.167972 (Hartree/Particle) Thermal correction to Energy= 0.175278 Thermal correction to Enthalpy= 0.176222 Thermal correction to Gibbs Free Energy= 0.137566 Sum of electronic and zero-point Energies= -289.225236 Sum of electronic and thermal Energies= -289.217930 Sum of electronic and thermal Enthalpies= -289.216986 Sum of electronic and thermal Free Energies= -289.255642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.989 26.942 81.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.647 Vibrational 108.211 20.980 15.305 Vibration 1 0.610 1.929 3.030 Vibration 2 0.643 1.825 2.041 Vibration 3 0.671 1.739 1.635 Vibration 4 0.674 1.727 1.592 Vibration 5 0.686 1.692 1.474 Vibration 6 0.734 1.556 1.124 Vibration 7 0.756 1.497 1.010 Vibration 8 0.799 1.386 0.831 Vibration 9 0.805 1.370 0.808 Vibration 10 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.529872D-63 -63.275829 -145.697980 Total V=0 0.967587D+14 13.985690 32.203241 Vib (Bot) 0.106081D-75 -75.974364 -174.937439 Vib (Bot) 1 0.164033D+01 0.214930 0.494896 Vib (Bot) 2 0.944087D+00 -0.024988 -0.057537 Vib (Bot) 3 0.734045D+00 -0.134278 -0.309185 Vib (Bot) 4 0.713812D+00 -0.146416 -0.337135 Vib (Bot) 5 0.659291D+00 -0.180923 -0.416591 Vib (Bot) 6 0.510103D+00 -0.292342 -0.673143 Vib (Bot) 7 0.464344D+00 -0.333161 -0.767131 Vib (Bot) 8 0.394675D+00 -0.403761 -0.929693 Vib (Bot) 9 0.385809D+00 -0.413627 -0.952412 Vib (Bot) 10 0.283871D+00 -0.546879 -1.259235 Vib (V=0) 0.193711D+02 1.287154 2.963783 Vib (V=0) 1 0.221484D+01 0.345342 0.795180 Vib (V=0) 2 0.156832D+01 0.195434 0.450003 Vib (V=0) 3 0.138816D+01 0.142438 0.327976 Vib (V=0) 4 0.137151D+01 0.137199 0.315912 Vib (V=0) 5 0.132744D+01 0.123016 0.283256 Vib (V=0) 6 0.121429D+01 0.084321 0.194156 Vib (V=0) 7 0.118236D+01 0.072750 0.167512 Vib (V=0) 8 0.113700D+01 0.055760 0.128393 Vib (V=0) 9 0.113154D+01 0.053672 0.123584 Vib (V=0) 10 0.107496D+01 0.031394 0.072287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148611D+06 5.172052 11.909089 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005534 -0.000004721 -0.000002059 2 1 -0.000001390 0.000000664 -0.000000586 3 1 -0.000003586 -0.000001593 -0.000000295 4 1 0.000000974 0.000000042 0.000001385 5 6 0.000002095 0.000010722 -0.000000728 6 1 0.000005057 -0.000003702 -0.000002085 7 1 0.000003878 0.000002368 -0.000000437 8 1 0.000001512 -0.000000578 -0.000000399 9 6 0.000010148 -0.000000718 0.000003262 10 1 -0.000004390 -0.000005360 0.000000810 11 1 0.000003370 -0.000002015 0.000000521 12 1 -0.000001883 -0.000003110 -0.000000600 13 6 0.000002355 0.000011260 -0.000005055 14 1 -0.000002544 -0.000002478 0.000003481 15 1 -0.000005296 -0.000001198 0.000002054 16 7 -0.000004063 -0.000000533 -0.000003255 17 8 0.000003610 -0.000007244 0.000009837 18 1 -0.000004313 0.000008194 -0.000005851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011260 RMS 0.000004267 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 --- -0.00092 0.00095 0.00278 0.00300 0.00366 Eigenvalues --- 0.00905 0.01099 0.01564 0.01679 0.01691 Eigenvalues --- 0.04147 0.05335 0.06256 0.06348 0.06617 Eigenvalues --- 0.06740 0.06786 0.07159 0.07788 0.07884 Eigenvalues --- 0.10783 0.10981 0.11096 0.11524 0.11992 Eigenvalues --- 0.12365 0.13713 0.13965 0.19487 0.19749 Eigenvalues --- 0.22173 0.28327 0.40841 0.42399 0.43509 Eigenvalues --- 0.57719 0.62514 0.65769 0.67355 0.77721 Eigenvalues --- 0.80879 0.81712 0.87894 0.91045 0.91131 Eigenvalues --- 0.93358 0.94362 1.11832 Eigenvalue 1 is -9.25D-04 should be greater than 0.000000 Eigenvector: X18 Y18 X17 Y17 Z14 1 0.75784 -0.53211 -0.23698 0.16615 -0.11584 Z15 Y15 X13 X14 Z6 1 0.11457 0.05946 -0.05787 -0.05340 -0.05008 Angle between quadratic step and forces= 72.78 degrees. Linear search not attempted -- first point. TrRot= 0.000213 -0.000180 0.000238 -0.625876 -0.000139 0.625859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.27567 -0.00001 0.00000 -0.00004 -0.00004 -0.27571 Y1 2.53027 0.00000 0.00000 0.00002 0.00003 2.53030 Z1 2.28460 0.00000 0.00000 0.00000 0.00000 2.28459 X2 1.78495 0.00000 0.00000 -0.00005 -0.00005 1.78491 Y2 2.51692 0.00000 0.00000 -0.00001 -0.00004 2.51688 Z2 2.26879 0.00000 0.00000 -0.00001 0.00022 2.26901 X3 -0.97618 0.00000 0.00000 -0.00002 0.00001 -0.97617 Y3 4.46829 0.00000 0.00000 0.00003 0.00005 4.46834 Z3 2.26689 0.00000 0.00000 -0.00003 -0.00027 2.26662 X4 -0.96758 0.00000 0.00000 -0.00003 -0.00024 -0.96782 Y4 1.55281 0.00000 0.00000 0.00006 0.00022 1.55303 Z4 3.96006 0.00000 0.00000 0.00002 0.00003 3.96009 X5 -0.28335 0.00000 0.00000 -0.00019 0.00000 -0.28335 Y5 -1.52525 0.00001 0.00000 -0.00003 -0.00020 -1.52546 Z5 -0.02457 0.00000 0.00000 0.00015 0.00048 -0.02409 X6 -1.02130 0.00001 0.00000 -0.00015 -0.00016 -1.02147 Y6 -2.47714 0.00000 0.00000 0.00008 0.00005 -2.47709 Z6 1.64597 0.00000 0.00000 0.00022 0.00055 1.64652 X7 -0.93533 0.00000 0.00000 -0.00026 0.00011 -0.93523 Y7 -2.44934 0.00000 0.00000 -0.00011 -0.00041 -2.44975 Z7 -1.74094 0.00000 0.00000 0.00023 0.00056 -1.74039 X8 1.77645 0.00000 0.00000 -0.00019 0.00000 1.77645 Y8 -1.49460 0.00000 0.00000 -0.00015 -0.00036 -1.49496 Z8 0.02994 0.00000 0.00000 0.00001 0.00056 0.03051 X9 -4.09558 0.00001 0.00000 0.00003 0.00027 -4.09531 Y9 1.17145 0.00000 0.00000 0.00022 0.00011 1.17156 Z9 -0.02425 0.00000 0.00000 -0.00015 -0.00047 -0.02472 X10 -4.75173 0.00000 0.00000 0.00005 0.00031 -4.75142 Y10 3.12437 -0.00001 0.00000 0.00022 0.00012 3.12449 Z10 0.02442 0.00000 0.00000 0.00014 -0.00041 0.02402 X11 -4.74958 0.00000 0.00000 0.00017 0.00058 -4.74899 Y11 0.24357 0.00000 0.00000 0.00048 0.00024 0.24381 Z11 -1.73772 0.00000 0.00000 -0.00034 -0.00066 -1.73838 X12 -4.74633 0.00000 0.00000 -0.00021 -0.00018 -4.74651 Y12 0.16400 0.00000 0.00000 -0.00001 0.00003 0.16402 Z12 1.64989 0.00000 0.00000 -0.00038 -0.00069 1.64920 X13 -0.26986 0.00000 0.00000 0.00051 0.00103 -0.26883 Y13 2.53797 0.00001 0.00000 -0.00034 -0.00071 2.53727 Z13 -2.35619 -0.00001 0.00000 -0.00001 -0.00001 -2.35619 X14 1.80019 0.00000 0.00000 0.00045 0.00095 1.80115 Y14 2.52643 0.00000 0.00000 0.00047 0.00008 2.52652 Z14 -2.22598 0.00000 0.00000 0.00127 0.00150 -2.22448 X15 -0.97224 -0.00001 0.00000 -0.00038 0.00016 -0.97208 Y15 4.48520 0.00000 0.00000 -0.00060 -0.00095 4.48425 Z15 -2.22521 0.00000 0.00000 -0.00123 -0.00147 -2.22668 X16 -1.23782 0.00000 0.00000 -0.00004 0.00019 -1.23763 Y16 1.16843 0.00000 0.00000 0.00005 -0.00012 1.16831 Z16 -0.02209 0.00000 0.00000 0.00001 0.00002 -0.02207 X17 -1.20519 0.00000 0.00000 0.00250 0.00323 -1.20196 Y17 1.21535 -0.00001 0.00000 -0.00181 -0.00233 1.21302 Z17 -4.41589 0.00001 0.00000 0.00004 0.00004 -4.41585 X18 -0.66135 0.00000 0.00000 -0.00707 -0.00615 -0.66750 Y18 1.99517 0.00001 0.00000 0.00484 0.00418 1.99935 Z18 -5.97752 -0.00001 0.00000 0.00001 0.00001 -5.97750 Item Value Threshold Converged? 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 13 minutes 1.6 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 18:55:44 2013.