Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63997/Gau-11781.inp -scrdir=/home/scan-user-1/run/63997/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11782. 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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729256.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; ------------------- N(CH3)3(CH2OH) freq ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.83182 -2.45342 1.20903 H 1.92225 -2.46053 1.20067 H 0.46117 -1.42784 1.19976 H 0.46564 -2.97074 2.09559 C -1.18962 -3.1723 -0.01282 H -1.53683 -2.13887 0.01308 H -1.5357 -3.66319 -0.91961 H -1.53398 -3.70553 0.87303 C 0.8277 -4.59936 -0.01318 H 0.48265 -5.08826 -0.92148 H 1.9177 -4.58317 0.01563 H 0.43723 -5.10316 0.8708 C 0.83485 -2.44906 -1.24676 H 0.46316 -1.41864 -1.17735 H 1.93028 -2.45513 -1.17785 N 0.32265 -3.17392 -0.0117 O 0.33993 -3.14887 -2.33677 H 0.62769 -2.73613 -3.16312 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 0.831815 -2.453417 1.209026 2 1 0 1.922248 -2.460534 1.200672 3 1 0 0.461170 -1.427843 1.199756 4 1 0 0.465640 -2.970737 2.095589 5 6 0 -1.189615 -3.172304 -0.012818 6 1 0 -1.536830 -2.138866 0.013079 7 1 0 -1.535704 -3.663188 -0.919611 8 1 0 -1.533977 -3.705532 0.873029 9 6 0 0.827702 -4.599361 -0.013175 10 1 0 0.482652 -5.088263 -0.921479 11 1 0 1.917704 -4.583173 0.015628 12 1 0 0.437225 -5.103163 0.870798 13 6 0 0.834854 -2.449062 -1.246761 14 1 0 0.463158 -1.418641 -1.177349 15 1 0 1.930281 -2.455133 -1.177847 16 7 0 0.322646 -3.173917 -0.011696 17 8 0 0.339927 -3.148866 -2.336773 18 1 0 0.627690 -2.736125 -3.163118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090488 0.000000 3 H 1.090535 1.789190 0.000000 4 H 1.089816 1.784066 1.784113 0.000000 5 C 2.468984 3.415094 2.690459 2.688099 0.000000 6 H 2.672024 3.671385 2.430177 3.006450 1.090515 7 H 3.405846 4.230769 3.670966 3.684603 1.087666 8 H 2.697713 3.688206 3.045526 2.456226 1.089790 9 C 2.469589 2.691846 3.415271 2.688939 2.471044 10 H 3.406373 3.671637 4.230694 3.686042 2.700563 11 H 2.671931 2.431038 3.671479 3.005774 3.412740 12 H 2.700232 3.049196 3.690090 2.459301 2.674996 13 C 2.455793 2.678150 2.677307 3.402906 2.478743 14 H 2.627062 2.978165 2.377124 3.622310 2.676401 15 H 2.627507 2.378539 2.977685 3.623038 3.406667 16 N 1.506166 2.130136 2.129690 2.121881 1.512262 17 O 3.646683 3.935868 3.934928 4.437721 2.782232 18 H 4.386027 4.560098 4.557850 5.266432 3.662955 6 7 8 9 10 6 H 0.000000 7 H 1.787028 0.000000 8 H 1.787167 1.793141 0.000000 9 C 3.412585 2.698839 2.676157 0.000000 10 H 3.694678 2.470750 3.032985 1.087704 0.000000 11 H 4.231837 3.694194 3.663262 1.090503 1.786802 12 H 3.663282 3.028455 2.416405 1.089815 1.792915 13 C 2.703387 2.683407 3.418126 2.479026 2.682394 14 H 2.436349 3.016599 3.663669 3.406637 3.678583 15 H 3.679564 3.679556 4.215528 2.677658 3.015747 16 N 2.128285 2.125361 2.124241 1.512275 2.125565 17 O 3.172400 2.406422 3.758221 2.782259 2.405138 18 H 3.889742 3.251622 4.680068 3.665214 3.252466 11 12 13 14 15 11 H 0.000000 12 H 1.787043 0.000000 13 C 2.705664 3.418540 0.000000 14 H 3.681462 4.215600 1.097608 0.000000 15 H 2.439897 3.665819 1.097609 1.796320 0.000000 16 N 2.128605 2.124597 1.520907 2.111749 2.112120 17 O 3.174966 3.757294 1.386652 2.086415 2.086528 18 H 3.896171 4.680985 1.948781 2.388747 2.391025 16 17 18 16 N 0.000000 17 O 2.325276 0.000000 18 H 3.196275 0.967475 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): 4.5731725 2.7359234 2.7259818 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 286.0265421849 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) = -289.393207682 A.U. after 12 cycles Convg = 0.6999D-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= 8.99D-09 1.51D-05. 12 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 5.36D-12 2.80D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 2.83D-15 7.36D-09. Inverted reduced A of dimension 285 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 -10.46951 -10.41283 -10.40389 Alpha occ. eigenvalues -- -10.40388 -1.23885 -1.17385 -0.92218 -0.91708 Alpha occ. eigenvalues -- -0.90691 -0.79691 -0.73182 -0.69967 -0.69919 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 -- -0.04476 -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 0.06481 0.29041 0.29932 0.30279 Alpha virt. eigenvalues -- 0.32444 0.33194 0.37566 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 0.72182 0.72898 Alpha virt. eigenvalues -- 0.73564 0.74557 0.75328 0.78063 0.78478 Alpha virt. eigenvalues -- 0.84825 0.89319 1.00388 1.04520 1.13612 Alpha virt. eigenvalues -- 1.16087 1.24945 1.28001 1.29336 1.31157 Alpha virt. eigenvalues -- 1.31244 1.41976 1.44996 1.56024 1.62159 Alpha virt. eigenvalues -- 1.62401 1.63688 1.64525 1.65716 1.67058 Alpha virt. eigenvalues -- 1.68246 1.70878 1.76677 1.79027 1.82909 Alpha virt. eigenvalues -- 1.82929 1.84628 1.86854 1.86977 1.88234 Alpha virt. eigenvalues -- 1.91246 1.91989 1.92625 1.92946 1.93534 Alpha virt. eigenvalues -- 1.97066 2.09944 2.11722 2.15813 2.21488 Alpha virt. eigenvalues -- 2.23427 2.23954 2.35185 2.37451 2.40702 Alpha virt. eigenvalues -- 2.43392 2.45102 2.46855 2.46958 2.47479 Alpha virt. eigenvalues -- 2.49898 2.50756 2.54040 2.63346 2.67345 Alpha virt. eigenvalues -- 2.68971 2.70130 2.71333 2.74394 2.74608 Alpha virt. eigenvalues -- 2.75399 2.83449 2.98220 3.04608 3.05593 Alpha virt. eigenvalues -- 3.07428 3.21429 3.22073 3.23064 3.24391 Alpha virt. eigenvalues -- 3.24902 3.28045 3.31187 3.32479 3.83862 Alpha virt. eigenvalues -- 4.00487 4.32690 4.33573 4.34325 4.34531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919880 0.388999 0.388989 0.392238 -0.042140 -0.002983 2 H 0.388999 0.502711 -0.023736 -0.022775 0.004010 0.000013 3 H 0.388989 -0.023736 0.502849 -0.022776 -0.003442 0.003300 4 H 0.392238 -0.022775 -0.022776 0.493755 -0.003030 -0.000421 5 C -0.042140 0.004010 -0.003442 -0.003030 4.939355 0.387629 6 H -0.002983 0.000013 0.003300 -0.000421 0.387629 0.510695 7 H 0.003525 -0.000180 0.000013 0.000018 0.390784 -0.021451 8 H -0.003233 0.000023 -0.000395 0.003165 0.390352 -0.024489 9 C -0.042082 -0.003441 0.004010 -0.003003 -0.046357 0.003832 10 H 0.003519 0.000012 -0.000179 0.000018 -0.002402 0.000030 11 H -0.002973 0.003296 0.000014 -0.000422 0.003830 -0.000202 12 H -0.003226 -0.000391 0.000021 0.003149 -0.003521 0.000046 13 C -0.041687 -0.003419 -0.003438 0.003578 -0.038964 -0.002226 14 H -0.001183 -0.000775 0.004556 -0.000103 -0.007973 0.004120 15 H -0.001162 0.004545 -0.000776 -0.000104 0.005108 -0.000080 16 N 0.240348 -0.028889 -0.028914 -0.028207 0.228297 -0.029510 17 O 0.002134 0.000007 0.000007 -0.000078 -0.002337 -0.000700 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000175 -0.000026 7 8 9 10 11 12 1 C 0.003525 -0.003233 -0.042082 0.003519 -0.002973 -0.003226 2 H -0.000180 0.000023 -0.003441 0.000012 0.003296 -0.000391 3 H 0.000013 -0.000395 0.004010 -0.000179 0.000014 0.000021 4 H 0.000018 0.003165 -0.003003 0.000018 -0.000422 0.003149 5 C 0.390784 0.390352 -0.046357 -0.002402 0.003830 -0.003521 6 H -0.021451 -0.024489 0.003832 0.000030 -0.000202 0.000046 7 H 0.467747 -0.021771 -0.002389 0.002620 0.000031 -0.000411 8 H -0.021771 0.505838 -0.003534 -0.000405 0.000044 0.003258 9 C -0.002389 -0.003534 4.939478 0.390756 0.387626 0.390350 10 H 0.002620 -0.000405 0.390756 0.467656 -0.021459 -0.021779 11 H 0.000031 0.000044 0.387626 -0.021459 0.510597 -0.024489 12 H -0.000411 0.003258 0.390350 -0.021779 -0.024489 0.505773 13 C -0.005742 0.003908 -0.038970 -0.005767 -0.002212 0.003901 14 H -0.000190 -0.000082 0.005101 0.000275 -0.000080 -0.000136 15 H 0.000272 -0.000135 -0.007931 -0.000192 0.004098 -0.000082 16 N -0.027541 -0.029405 0.228463 -0.027509 -0.029497 -0.029380 17 O 0.010253 0.000196 -0.002426 0.010283 -0.000689 0.000194 18 H -0.000242 0.000000 0.000177 -0.000243 -0.000026 0.000000 13 14 15 16 17 18 1 C -0.041687 -0.001183 -0.001162 0.240348 0.002134 -0.000130 2 H -0.003419 -0.000775 0.004545 -0.028889 0.000007 -0.000003 3 H -0.003438 0.004556 -0.000776 -0.028914 0.000007 -0.000003 4 H 0.003578 -0.000103 -0.000104 -0.028207 -0.000078 0.000004 5 C -0.038964 -0.007973 0.005108 0.228297 -0.002337 0.000175 6 H -0.002226 0.004120 -0.000080 -0.029510 -0.000700 -0.000026 7 H -0.005742 -0.000190 0.000272 -0.027541 0.010253 -0.000242 8 H 0.003908 -0.000082 -0.000135 -0.029405 0.000196 0.000000 9 C -0.038970 0.005101 -0.007931 0.228463 -0.002426 0.000177 10 H -0.005767 0.000275 -0.000192 -0.027509 0.010283 -0.000243 11 H -0.002212 -0.000080 0.004098 -0.029497 -0.000689 -0.000026 12 H 0.003901 -0.000136 -0.000082 -0.029380 0.000194 0.000000 13 C 4.703129 0.385462 0.385543 0.221610 0.251794 -0.019182 14 H 0.385462 0.577949 -0.046726 -0.036436 -0.035957 -0.002133 15 H 0.385543 -0.046726 0.577835 -0.036561 -0.035997 -0.002064 16 N 0.221610 -0.036436 -0.036561 6.878213 -0.060064 0.004694 17 O 0.251794 -0.035957 -0.035997 -0.060064 8.082816 0.299668 18 H -0.019182 -0.002133 -0.002064 0.004694 0.299668 0.356679 Mulliken atomic charges: 1 1 C -0.198834 2 H 0.179991 3 H 0.179901 4 H 0.184995 5 C -0.199373 6 H 0.172422 7 H 0.204654 8 H 0.176663 9 C -0.199660 10 H 0.204765 11 H 0.172514 12 H 0.176723 13 C 0.202680 14 H 0.154307 15 H 0.154409 16 N -0.409712 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 0.354367 9 C 0.354341 13 C 0.511397 16 N -0.409712 17 O -0.156447 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.185925 2 H 0.049440 3 H 0.049340 4 H 0.057602 5 C 0.175665 6 H 0.044545 7 H 0.079939 8 H 0.049466 9 C 0.175508 10 H 0.080097 11 H 0.044582 12 H 0.049515 13 C 0.662408 14 H -0.023563 15 H -0.023594 16 N -0.390659 17 O -0.608602 18 H 0.342385 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.342307 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.349615 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.349702 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.615251 14 H 0.000000 15 H 0.000000 16 N -0.390659 17 O -0.266216 18 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 2438.1411 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3514 Y= -14.1001 Z= -1.0440 Tot= 14.3329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8915 YY= 10.6361 ZZ= -24.5513 XY= -6.5123 XZ= -2.5986 YZ= 0.0777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2893 YY= 25.2384 ZZ= -9.9491 XY= -6.5123 XZ= -2.5986 YZ= 0.0777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6371 YYY= 169.2413 ZZZ= 6.6700 XYY= 8.3334 XXY= 95.0386 XXZ= 10.5075 XZZ= -0.6791 YZZ= 88.2827 YYZ= 21.1682 XYZ= 5.9448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.3790 YYYY= -1653.2958 ZZZZ= -224.7294 XXXY= 100.2275 XXXZ= 12.7501 YYYX= 37.3125 YYYZ= -168.6767 ZZZX= -18.0885 ZZZY= -50.1872 XXYY= -367.1740 XXZZ= -88.1145 YYZZ= -397.4998 XXYZ= -34.1097 YYXZ= -8.1888 ZZXY= 13.6154 N-N= 2.860265421849D+02 E-N=-1.234265753170D+03 KE= 2.866393152825D+02 Exact polarizability: 49.629 0.522 50.009 -0.272 -0.401 54.346 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 --- -125.8305 -18.9294 -7.7264 0.0005 0.0006 0.0008 Low frequencies --- 6.8058 124.4789 210.3464 ****** 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 -- -125.8262 124.4289 210.3214 Red. masses -- 1.1450 1.7602 1.2467 Frc consts -- 0.0107 0.0161 0.0325 IR Inten -- 149.5421 0.1144 0.2383 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 -0.01 -0.01 0.03 -0.02 -0.08 -0.02 0.03 0.05 6 1 0.01 -0.01 -0.03 0.03 -0.01 -0.35 -0.01 0.03 -0.17 7 1 0.01 -0.02 0.00 0.07 -0.24 0.03 -0.06 -0.17 0.18 8 1 0.01 0.00 0.00 -0.01 0.20 0.04 0.01 0.23 0.19 9 6 0.01 0.00 0.01 0.03 -0.02 0.08 -0.03 0.01 -0.05 10 1 0.03 0.00 0.00 0.26 0.02 -0.04 0.19 0.13 -0.20 11 1 0.01 0.00 0.03 0.02 -0.02 0.36 -0.04 -0.01 0.22 12 1 0.00 -0.01 0.00 -0.20 -0.07 -0.05 -0.26 -0.10 -0.21 13 6 0.00 0.00 0.00 0.10 -0.07 0.00 -0.04 0.03 0.00 14 1 0.01 0.01 0.05 0.33 0.01 0.08 -0.14 0.00 -0.04 15 1 0.00 -0.02 -0.05 0.10 -0.31 -0.08 -0.04 0.13 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 -- 264.0434 270.6222 290.0448 Red. masses -- 1.0839 1.1521 2.1690 Frc consts -- 0.0445 0.0497 0.1075 IR Inten -- 0.9974 1.4741 2.3856 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 0.21 -0.01 5 6 0.01 0.02 0.00 0.01 0.05 -0.04 -0.03 -0.10 0.10 6 1 0.02 0.02 0.01 0.04 0.04 0.44 -0.09 -0.13 0.41 7 1 0.00 0.02 0.00 0.04 0.48 -0.28 -0.06 0.13 -0.02 8 1 0.01 0.02 0.00 -0.04 -0.36 -0.30 0.05 -0.37 -0.04 9 6 0.03 0.02 -0.03 0.03 0.02 -0.01 -0.08 -0.06 0.10 10 1 0.39 0.16 -0.24 0.14 0.06 -0.07 0.11 -0.02 0.00 11 1 0.02 0.03 0.40 0.02 0.04 0.12 -0.09 -0.13 0.38 12 1 -0.30 -0.14 -0.26 -0.07 -0.03 -0.08 -0.34 -0.06 -0.01 13 6 -0.03 0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.01 14 1 -0.07 0.00 -0.03 0.05 0.00 -0.04 -0.01 -0.02 0.07 15 1 -0.02 0.06 -0.03 0.01 -0.06 -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 -- 359.4527 387.3651 438.5232 Red. masses -- 2.2362 2.8955 2.4992 Frc consts -- 0.1702 0.2560 0.2832 IR Inten -- 0.0975 4.3865 0.5540 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 0.01 0.01 -0.17 0.03 -0.13 -0.13 -0.13 0.12 -0.04 6 1 0.02 0.01 -0.26 -0.14 -0.19 -0.16 0.10 0.19 -0.08 7 1 0.16 -0.01 -0.22 0.24 -0.16 -0.19 -0.16 0.19 -0.07 8 1 -0.15 0.03 -0.22 -0.01 -0.21 -0.20 -0.28 0.20 -0.05 9 6 0.00 -0.01 0.17 -0.13 -0.02 -0.13 0.16 -0.04 -0.04 10 1 0.05 -0.15 0.23 -0.24 0.17 -0.19 0.27 -0.06 -0.07 11 1 -0.01 -0.02 0.25 -0.13 -0.21 -0.17 0.15 0.25 -0.07 12 1 -0.07 0.13 0.22 -0.19 -0.09 -0.19 0.31 -0.18 -0.05 13 6 -0.13 0.09 0.00 0.03 0.04 0.10 -0.04 -0.07 0.14 14 1 -0.36 0.01 0.04 0.02 0.04 0.07 0.00 -0.06 0.17 15 1 -0.12 0.34 -0.04 0.03 0.05 0.07 -0.04 -0.10 0.19 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 -- 445.9441 551.8554 737.9978 Red. masses -- 2.2763 3.4383 3.6902 Frc consts -- 0.2667 0.6169 1.1842 IR Inten -- 0.0194 14.5435 11.5579 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 0.20 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 -0.14 -0.09 0.00 -0.01 0.00 -0.06 0.27 0.00 0.00 6 1 -0.32 -0.15 -0.01 0.00 0.01 -0.21 0.26 -0.01 -0.02 7 1 -0.04 -0.17 0.00 0.23 -0.01 -0.15 0.26 0.01 -0.01 8 1 -0.04 -0.16 0.00 -0.27 0.03 -0.15 0.22 0.00 -0.02 9 6 0.00 0.18 0.01 0.01 -0.01 -0.06 -0.09 0.25 0.00 10 1 0.09 0.12 0.01 -0.08 0.22 -0.15 -0.07 0.25 -0.01 11 1 0.00 0.31 0.03 0.01 0.00 -0.21 -0.09 0.24 -0.02 12 1 0.06 0.13 0.01 0.12 -0.25 -0.15 -0.07 0.21 -0.02 13 6 0.08 -0.05 -0.01 -0.10 -0.14 0.00 -0.13 -0.18 0.17 14 1 0.35 0.06 -0.11 -0.10 -0.15 -0.01 -0.11 -0.18 0.19 15 1 0.08 -0.34 0.08 -0.11 -0.14 -0.01 -0.13 -0.16 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 -- 885.3688 924.5030 973.9263 Red. masses -- 2.5930 2.8092 2.4401 Frc consts -- 1.1976 1.4147 1.3637 IR Inten -- 66.4219 18.8863 6.4851 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 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 -0.08 0.02 -0.04 0.20 0.03 0.00 0.09 -0.05 -0.05 6 1 -0.20 -0.02 0.10 -0.09 -0.06 -0.01 0.35 0.04 0.11 7 1 -0.25 -0.05 0.06 0.25 -0.05 0.03 -0.37 0.06 0.07 8 1 0.28 -0.04 0.06 0.23 -0.05 -0.04 0.17 0.09 0.07 9 6 0.05 -0.07 -0.04 0.03 -0.20 0.00 -0.07 0.07 -0.05 10 1 0.03 -0.26 0.06 0.14 -0.23 -0.03 0.19 -0.34 0.07 11 1 0.05 -0.20 0.10 0.03 0.12 0.01 -0.09 0.35 0.12 12 1 -0.13 0.26 0.06 0.12 -0.20 0.04 0.03 0.20 0.07 13 6 -0.08 -0.12 0.15 -0.07 0.05 0.00 0.01 0.02 -0.04 14 1 -0.03 -0.09 0.08 0.27 0.19 -0.21 -0.01 0.00 0.05 15 1 -0.08 -0.06 0.09 -0.09 -0.32 0.22 0.01 0.00 0.04 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 -- 1066.3802 1076.8736 1116.5955 Red. masses -- 1.2528 1.1963 1.5269 Frc consts -- 0.8394 0.8174 1.1216 IR Inten -- 1.5868 0.3138 39.8153 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 0.01 0.03 -0.06 0.00 -0.07 -0.03 -0.01 0.04 -0.03 6 1 -0.15 -0.03 0.15 0.42 0.07 0.07 -0.18 -0.02 0.09 7 1 -0.22 -0.09 0.09 -0.33 0.13 -0.01 -0.08 -0.08 0.05 8 1 0.38 -0.02 0.06 -0.09 0.15 0.08 0.27 -0.02 0.04 9 6 -0.02 -0.02 0.06 0.07 0.03 0.02 0.03 0.00 -0.04 10 1 0.01 0.23 -0.09 -0.23 0.26 0.01 -0.03 -0.12 0.06 11 1 -0.02 0.15 -0.14 0.08 -0.43 -0.06 0.03 -0.15 0.09 12 1 0.15 -0.35 -0.06 -0.18 0.05 -0.07 -0.10 0.25 0.04 13 6 0.08 -0.06 0.00 -0.02 0.02 0.00 0.04 0.05 0.08 14 1 -0.31 -0.21 0.14 0.09 0.06 -0.04 0.04 0.06 -0.03 15 1 0.10 0.37 -0.14 -0.03 -0.11 0.04 0.04 0.07 -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 -- 1168.5333 1173.5561 1213.2314 Red. masses -- 1.3868 3.1200 1.1854 Frc consts -- 1.1157 2.5317 1.0280 IR Inten -- 2.5874 40.5370 52.0579 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 0.01 -0.08 0.00 -0.05 0.02 -0.01 -0.06 0.00 6 1 -0.05 -0.01 0.16 0.25 0.03 -0.04 0.28 0.03 0.00 7 1 -0.31 -0.07 0.08 0.00 0.10 -0.06 -0.13 0.10 -0.04 8 1 0.35 0.03 0.06 -0.18 0.07 0.03 -0.15 0.10 0.04 9 6 -0.01 0.00 0.08 -0.05 -0.02 0.02 -0.06 -0.03 0.00 10 1 -0.03 0.32 -0.08 0.10 0.01 -0.05 0.14 -0.09 -0.04 11 1 -0.01 0.05 -0.16 -0.05 0.23 -0.03 -0.06 0.27 0.00 12 1 0.09 -0.34 -0.06 0.11 -0.10 0.04 0.14 -0.11 0.04 13 6 -0.09 0.07 0.01 0.13 0.18 0.23 0.02 0.03 -0.03 14 1 0.29 0.21 0.04 0.12 0.15 0.34 0.05 0.06 -0.25 15 1 -0.10 -0.34 -0.03 0.11 0.19 0.35 0.04 0.05 -0.27 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 -- 1242.1681 1290.0042 1310.3991 Red. masses -- 1.3247 1.9648 2.0105 Frc consts -- 1.2043 1.9265 2.0341 IR Inten -- 1.3420 28.1954 14.3231 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 -0.02 0.03 0.02 0.02 0.05 0.09 -0.03 -0.07 0.06 6 1 -0.13 0.00 -0.04 -0.23 -0.02 -0.25 0.26 0.04 -0.16 7 1 0.15 -0.05 0.00 0.36 -0.01 -0.01 0.09 0.20 -0.13 8 1 0.01 -0.07 -0.03 -0.21 -0.20 -0.15 -0.26 0.06 0.04 9 6 -0.04 0.01 -0.02 0.04 0.04 0.09 -0.05 -0.05 0.06 10 1 0.09 -0.12 0.00 -0.12 0.33 -0.01 0.15 0.15 -0.13 11 1 -0.04 0.12 0.04 0.05 -0.22 -0.25 -0.05 0.26 -0.16 12 1 0.07 0.02 0.03 -0.11 -0.26 -0.15 0.15 -0.23 0.04 13 6 -0.06 0.04 0.00 0.03 0.05 0.00 -0.04 -0.06 0.04 14 1 0.22 0.11 0.54 0.05 0.06 -0.02 0.02 -0.04 0.04 15 1 -0.04 -0.24 -0.53 0.04 0.06 -0.04 -0.04 0.00 0.06 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 -0.25 -0.20 25 26 27 A A A Frequencies -- 1335.6606 1442.7455 1451.0227 Red. masses -- 1.5045 1.1399 1.1466 Frc consts -- 1.5814 1.3980 1.4224 IR Inten -- 4.0257 6.3317 6.8777 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 0.04 -0.04 0.00 0.06 0.01 0.00 -0.04 0.00 0.00 6 1 0.11 -0.02 0.00 -0.30 -0.11 -0.03 0.19 0.08 0.00 7 1 -0.09 0.12 -0.03 -0.36 0.00 0.16 0.25 -0.03 -0.09 8 1 -0.12 0.11 0.03 -0.34 -0.02 -0.17 0.22 -0.03 0.08 9 6 0.05 -0.02 0.00 0.02 -0.08 0.00 0.01 -0.03 0.00 10 1 -0.14 0.05 0.03 -0.16 0.40 -0.18 -0.09 0.15 -0.05 11 1 0.05 -0.09 0.00 0.00 0.39 0.03 0.01 0.15 -0.01 12 1 -0.14 0.08 -0.03 -0.13 0.39 0.19 -0.10 0.13 0.04 13 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 14 1 -0.06 -0.09 0.58 0.01 0.01 -0.05 -0.03 -0.02 0.11 15 1 0.06 0.08 -0.58 0.00 0.00 0.01 -0.01 -0.03 0.10 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 -- 1455.3953 1482.1654 1496.3928 Red. masses -- 1.2196 1.0464 1.0457 Frc consts -- 1.5221 1.3543 1.3796 IR Inten -- 1.8714 0.1550 4.2567 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 0.05 0.00 0.00 -0.01 0.02 0.02 -0.01 0.01 -0.02 6 1 -0.20 -0.08 0.02 0.21 0.10 -0.27 0.08 0.03 0.21 7 1 -0.27 0.02 0.10 -0.13 -0.09 0.12 0.11 -0.20 0.06 8 1 -0.28 0.04 -0.10 0.10 -0.37 -0.18 -0.08 0.03 -0.02 9 6 -0.02 0.03 -0.01 -0.03 0.00 -0.02 0.01 0.00 -0.02 10 1 0.10 -0.19 0.07 0.04 0.19 -0.14 -0.25 0.02 0.07 11 1 -0.01 -0.18 0.03 -0.02 -0.24 0.29 0.00 0.10 0.21 12 1 0.13 -0.19 -0.06 0.41 0.05 0.21 0.04 -0.08 -0.04 13 6 0.01 0.02 -0.10 0.00 0.00 0.00 0.01 0.01 0.01 14 1 -0.13 -0.07 0.50 0.00 0.00 -0.01 -0.06 -0.01 -0.03 15 1 -0.03 -0.14 0.50 0.00 0.00 -0.01 0.01 -0.06 -0.02 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 -- 1501.5952 1507.8058 1513.3163 Red. masses -- 1.0395 1.1088 1.1558 Frc consts -- 1.3809 1.4853 1.5595 IR Inten -- 0.3940 17.3926 21.8035 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 0.00 0.02 -0.03 -0.03 -0.02 -0.01 -0.05 0.01 0.01 6 1 0.12 0.04 0.41 -0.06 -0.03 0.21 0.29 0.12 -0.12 7 1 0.14 -0.39 0.15 0.33 0.10 -0.21 0.05 -0.12 0.04 8 1 -0.23 0.06 -0.08 0.13 0.32 0.25 0.20 -0.25 -0.06 9 6 -0.02 0.00 0.03 -0.01 -0.04 -0.01 0.03 -0.03 0.01 10 1 0.43 0.00 -0.15 0.00 0.34 -0.21 -0.17 -0.04 0.08 11 1 0.00 -0.14 -0.41 -0.01 -0.06 0.18 0.02 0.38 -0.13 12 1 -0.12 0.20 0.08 0.23 0.23 0.24 -0.36 0.06 -0.11 13 6 0.00 0.00 0.00 0.01 0.02 -0.05 -0.01 -0.01 -0.07 14 1 0.00 -0.01 0.00 -0.13 -0.05 0.20 0.13 0.03 0.29 15 1 0.01 0.01 -0.02 0.00 -0.14 0.20 -0.02 0.12 0.32 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 -- 1517.4025 1537.0565 1550.7830 Red. masses -- 1.0593 1.0582 1.0934 Frc consts -- 1.4370 1.4730 1.5493 IR Inten -- 35.3221 51.7340 14.7328 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 -0.02 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 6 1 -0.27 -0.10 0.03 0.09 0.03 0.37 -0.14 -0.06 0.00 7 1 0.04 0.23 -0.15 0.14 -0.34 0.12 0.00 0.13 -0.07 8 1 0.00 0.26 0.16 -0.27 0.08 -0.07 0.03 0.12 0.08 9 6 0.01 0.01 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 10 1 -0.12 -0.10 0.11 -0.35 0.01 0.12 0.10 0.04 -0.06 11 1 0.00 0.13 0.01 -0.01 0.09 0.36 -0.01 -0.13 0.00 12 1 -0.10 -0.11 -0.12 0.16 -0.22 -0.07 0.09 0.06 0.07 13 6 0.00 0.01 0.01 -0.02 -0.02 0.01 -0.04 -0.06 -0.03 14 1 -0.03 0.00 -0.13 0.17 0.05 -0.01 0.61 0.19 0.10 15 1 0.00 -0.05 0.00 -0.01 0.17 0.00 -0.03 0.63 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 -- 3030.5817 3086.2492 3088.1263 Red. masses -- 1.0543 1.1122 1.0310 Frc consts -- 5.7049 6.2414 5.7931 IR Inten -- 19.7294 12.1813 0.8590 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 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 -0.02 0.00 0.02 -0.08 0.00 0.04 -0.11 0.00 7 1 0.00 0.00 0.01 0.02 0.02 0.04 0.02 0.03 0.06 8 1 0.00 0.01 -0.01 0.01 0.03 -0.04 0.03 0.05 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.00 0.00 0.01 -0.02 -0.02 -0.05 0.03 0.04 0.08 11 1 -0.02 0.00 0.00 0.09 0.00 0.00 -0.14 -0.01 0.00 12 1 0.01 0.01 -0.01 -0.02 -0.03 0.05 0.05 0.06 -0.10 13 6 -0.04 -0.05 0.00 0.08 -0.06 0.00 0.00 0.00 0.00 14 1 -0.25 0.64 0.04 -0.24 0.66 0.04 -0.01 0.03 0.00 15 1 0.71 -0.02 0.04 -0.68 0.01 -0.04 0.02 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 0.00 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 -- 3094.4494 3099.1489 3186.1812 Red. masses -- 1.0327 1.0327 1.1090 Frc consts -- 5.8261 5.8439 6.6329 IR Inten -- 3.6637 1.7024 0.1169 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 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.00 -0.02 0.01 6 1 0.13 -0.42 -0.01 -0.14 0.43 0.01 -0.06 0.18 0.01 7 1 0.10 0.15 0.28 -0.10 -0.15 -0.27 0.01 0.01 0.03 8 1 0.13 0.21 -0.34 -0.12 -0.20 0.33 0.06 0.10 -0.17 9 6 -0.02 0.03 -0.01 -0.02 0.03 -0.01 0.03 0.01 -0.01 10 1 -0.11 -0.15 -0.28 -0.10 -0.14 -0.26 -0.01 -0.02 -0.04 11 1 0.45 0.01 0.01 0.44 0.01 0.01 -0.25 -0.01 -0.01 12 1 -0.16 -0.19 0.34 -0.14 -0.18 0.32 -0.09 -0.12 0.22 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.10 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 15 1 0.11 0.00 0.01 0.04 0.00 0.00 0.01 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 0.00 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 -- 3189.4129 3189.8668 3194.0140 Red. masses -- 1.1091 1.1087 1.1081 Frc consts -- 6.6474 6.6466 6.6606 IR Inten -- 0.2695 1.2264 0.8620 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 -0.15 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 0.00 -0.04 0.02 0.00 -0.06 0.03 0.00 0.05 -0.02 6 1 -0.09 0.27 0.01 -0.16 0.48 0.02 0.11 -0.34 -0.01 7 1 0.01 0.01 0.04 0.02 0.02 0.06 -0.02 -0.02 -0.06 8 1 0.09 0.14 -0.24 0.15 0.23 -0.39 -0.11 -0.17 0.29 9 6 -0.05 -0.02 0.02 0.04 0.02 -0.02 0.04 0.02 -0.02 10 1 0.01 0.02 0.05 -0.01 -0.02 -0.04 -0.02 -0.03 -0.06 11 1 0.39 0.01 0.01 -0.39 -0.01 -0.01 -0.36 -0.01 -0.01 12 1 0.14 0.17 -0.32 -0.13 -0.17 0.31 -0.12 -0.16 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 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 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 0.00 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 -- 3214.5246 3218.0666 3827.0758 Red. masses -- 1.1085 1.1079 1.0672 Frc consts -- 6.7484 6.7597 9.2093 IR Inten -- 0.0041 1.2403 140.8876 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 0.00 0.03 0.06 0.00 -0.03 -0.07 0.00 0.00 0.00 6 1 0.06 -0.17 0.00 -0.06 0.18 0.00 0.00 0.00 0.00 7 1 -0.18 -0.27 -0.49 0.20 0.29 0.54 0.00 0.00 0.00 8 1 0.08 0.13 -0.21 -0.09 -0.15 0.24 0.00 0.00 0.00 9 6 -0.02 -0.01 -0.07 -0.02 -0.01 -0.06 0.00 0.00 0.00 10 1 0.21 0.29 0.54 0.19 0.26 0.49 0.00 0.00 0.00 11 1 0.20 0.01 0.00 0.16 0.01 0.00 0.00 0.00 0.00 12 1 -0.11 -0.13 0.23 -0.11 -0.12 0.22 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 -- 394.63659 659.64610 662.05181 X -0.01447 0.55705 0.83036 Y -0.02066 0.83010 -0.55723 Z 0.99968 0.02522 0.00050 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21948 0.13130 0.13083 Rotational constants (GHZ): 4.57317 2.73592 2.72598 1 imaginary frequencies ignored. Zero-point vibrational energy 441010.4 (Joules/Mol) 105.40401 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.03 302.61 379.90 389.36 417.31 (Kelvin) 517.17 557.33 630.94 641.61 794.00 1061.81 1273.85 1330.15 1401.26 1534.28 1549.38 1606.53 1681.26 1688.48 1745.57 1787.20 1856.03 1885.37 1921.72 2075.79 2087.70 2093.99 2132.50 2152.97 2160.46 2169.39 2177.32 2183.20 2211.48 2231.23 4360.33 4440.42 4443.12 4452.22 4458.98 4584.20 4588.85 4589.50 4595.47 4624.98 4630.07 5506.30 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= -289.216985 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 15.306 Vibration 1 0.610 1.929 3.030 Vibration 2 0.642 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 0.529963D-63 -63.275755 -145.697809 Total V=0 0.967895D+14 13.985828 32.203560 Vib (Bot) 0.106100D-75 -75.974285 -174.937256 Vib (Bot) 1 0.164065D+01 0.215016 0.495092 Vib (Bot) 2 0.944225D+00 -0.024925 -0.057391 Vib (Bot) 3 0.734133D+00 -0.134225 -0.309065 Vib (Bot) 4 0.713911D+00 -0.146356 -0.336997 Vib (Bot) 5 0.659307D+00 -0.180912 -0.416565 Vib (Bot) 6 0.510102D+00 -0.292343 -0.673145 Vib (Bot) 7 0.464340D+00 -0.333164 -0.767139 Vib (Bot) 8 0.394675D+00 -0.403760 -0.929692 Vib (Bot) 9 0.385812D+00 -0.413625 -0.952406 Vib (Bot) 10 0.283866D+00 -0.546887 -1.259253 Vib (V=0) 0.193775D+02 1.287298 2.964113 Vib (V=0) 1 0.221515D+01 0.345403 0.795319 Vib (V=0) 2 0.156844D+01 0.195467 0.450080 Vib (V=0) 3 0.138823D+01 0.142461 0.328029 Vib (V=0) 4 0.137159D+01 0.137224 0.315971 Vib (V=0) 5 0.132746D+01 0.123021 0.283266 Vib (V=0) 6 0.121429D+01 0.084321 0.194156 Vib (V=0) 7 0.118236D+01 0.072749 0.167510 Vib (V=0) 8 0.113700D+01 0.055760 0.128393 Vib (V=0) 9 0.113155D+01 0.053672 0.123585 Vib (V=0) 10 0.107496D+01 0.031393 0.072284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148610D+06 5.172047 11.909077 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004643 -0.000002449 -0.000002214 2 1 -0.000000272 0.000001036 -0.000000374 3 1 -0.000003602 -0.000000685 -0.000000059 4 1 0.000000316 -0.000001108 0.000002301 5 6 0.000009802 0.000001562 0.000000434 6 1 -0.000003638 -0.000004252 0.000000811 7 1 0.000002347 -0.000003153 0.000000163 8 1 -0.000001871 -0.000005227 0.000001352 9 6 0.000004394 0.000010621 -0.000002696 10 1 0.000002829 0.000001290 -0.000000874 11 1 0.000002172 0.000000593 0.000000005 12 1 0.000003521 -0.000004093 -0.000000788 13 6 0.000008604 0.000021157 -0.000005586 14 1 -0.000006283 -0.000003410 0.000001040 15 1 -0.000003289 -0.000004420 0.000002480 16 7 -0.000007950 -0.000006671 0.000003935 17 8 0.000000979 -0.000010408 0.000006079 18 1 -0.000003415 0.000009619 -0.000006010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021157 RMS 0.000005215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00093 0.00095 0.00277 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 0.42400 0.43510 Eigenvalues --- 0.57722 0.62515 0.65769 0.67356 0.77721 Eigenvalues --- 0.80880 0.81712 0.87895 0.91044 0.91132 Eigenvalues --- 0.93358 0.94363 1.11834 Eigenvalue 1 is -9.26D-04 should be greater than 0.000000 Eigenvector: X18 Y18 X17 Y17 Z15 1 0.75783 -0.53206 -0.23706 0.16619 -0.11588 Z14 Y14 X13 X15 Z12 1 0.11461 0.05945 -0.05785 -0.05338 -0.05007 Angle between quadratic step and forces= 76.01 degrees. Linear search not attempted -- first point. TrRot= 0.000329 -0.000147 -0.000543 -0.624800 -0.000136 0.624784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.57190 0.00000 0.00000 -0.00005 -0.00005 1.57185 Y1 -4.63629 0.00000 0.00000 0.00003 0.00004 -4.63624 Z1 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 X2 3.63252 0.00000 0.00000 -0.00005 -0.00005 3.63247 Y2 -4.64974 0.00000 0.00000 0.00008 0.00005 -4.64968 Z2 2.26894 0.00000 0.00000 -0.00004 0.00019 2.26913 X3 0.87149 0.00000 0.00000 -0.00010 -0.00006 0.87142 Y3 -2.69823 0.00000 0.00000 0.00002 0.00004 -2.69819 Z3 2.26721 0.00000 0.00000 0.00000 -0.00023 2.26698 X4 0.87993 0.00000 0.00000 0.00003 -0.00018 0.87975 Y4 -5.61388 0.00000 0.00000 0.00003 0.00018 -5.61370 Z4 3.96009 0.00000 0.00000 0.00004 0.00004 3.96013 X5 -2.24805 0.00001 0.00000 0.00003 0.00026 -2.24778 Y5 -5.99479 0.00000 0.00000 0.00021 0.00010 -5.99468 Z5 -0.02422 0.00000 0.00000 -0.00016 -0.00048 -0.02470 X6 -2.90419 0.00000 0.00000 0.00007 0.00032 -2.90386 Y6 -4.04187 0.00000 0.00000 0.00022 0.00012 -4.04175 Z6 0.02472 0.00000 0.00000 0.00007 -0.00047 0.02424 X7 -2.90206 0.00000 0.00000 0.00016 0.00056 -2.90150 Y7 -6.92242 0.00000 0.00000 0.00041 0.00018 -6.92225 Z7 -1.73781 0.00000 0.00000 -0.00032 -0.00063 -1.73844 X8 -2.89880 0.00000 0.00000 -0.00021 -0.00018 -2.89898 Y8 -7.00244 -0.00001 0.00000 0.00003 0.00006 -7.00238 Z8 1.64979 0.00000 0.00000 -0.00035 -0.00066 1.64913 X9 1.56413 0.00000 0.00000 -0.00018 0.00001 1.56414 Y9 -8.69153 0.00001 0.00000 -0.00004 -0.00021 -8.69175 Z9 -0.02490 0.00000 0.00000 0.00017 0.00049 -0.02441 X10 0.91208 0.00000 0.00000 -0.00019 0.00017 0.91225 Y10 -9.61542 0.00000 0.00000 -0.00011 -0.00041 -9.61584 Z10 -1.74134 0.00000 0.00000 0.00021 0.00054 -1.74081 X11 3.62394 0.00000 0.00000 -0.00018 0.00000 3.62394 Y11 -8.66094 0.00000 0.00000 -0.00014 -0.00035 -8.66129 Z11 0.02953 0.00000 0.00000 0.00012 0.00067 0.03020 X12 0.82624 0.00000 0.00000 -0.00021 -0.00023 0.82601 Y12 -9.64358 0.00000 0.00000 0.00005 0.00002 -9.64356 Z12 1.64557 0.00000 0.00000 0.00021 0.00052 1.64609 X13 1.57765 0.00001 0.00000 0.00053 0.00104 1.57869 Y13 -4.62806 0.00002 0.00000 -0.00034 -0.00070 -4.62876 Z13 -2.35604 -0.00001 0.00000 -0.00002 -0.00002 -2.35606 X14 0.87524 -0.00001 0.00000 -0.00030 0.00023 0.87548 Y14 -2.68084 0.00000 0.00000 -0.00060 -0.00094 -2.68178 Z14 -2.22487 0.00000 0.00000 -0.00121 -0.00144 -2.22631 X15 3.64770 0.00000 0.00000 0.00047 0.00097 3.64867 Y15 -4.63953 0.00000 0.00000 0.00035 -0.00004 -4.63956 Z15 -2.22581 0.00000 0.00000 0.00121 0.00144 -2.22437 X16 0.60971 -0.00001 0.00000 -0.00005 0.00019 0.60990 Y16 -5.99783 -0.00001 0.00000 0.00003 -0.00013 -5.99797 Z16 -0.02210 0.00000 0.00000 0.00003 0.00003 -0.02207 X17 0.64237 0.00000 0.00000 0.00243 0.00314 0.64551 Y17 -5.95049 -0.00001 0.00000 -0.00175 -0.00226 -5.95276 Z17 -4.41586 0.00001 0.00000 0.00001 0.00001 -4.41585 X18 1.18616 0.00000 0.00000 -0.00706 -0.00616 1.18000 Y18 -5.17053 0.00001 0.00000 0.00489 0.00424 -5.16628 Z18 -5.97743 -0.00001 0.00000 0.00001 0.00001 -5.97742 Item Value Threshold Converged? 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00000962,0.00000601\\\@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 13 minutes 5.3 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 06:52:35 2012.