Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73476/Gau-28225.inp -scrdir=/home/scan-user-1/run/73476/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28226. 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=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3930204.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ [N(CH3)3(CH2OH]+ Freq Analysis ------------------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.41482 -0.87376 1.23554 H -0.47084 -1.50518 1.23519 H 1.32162 -1.47757 1.20841 H 0.41906 -0.23079 2.11628 C -0.87964 0.8416 -0.00024 H -0.83253 1.47121 0.89758 H -0.83249 1.47075 -0.89837 C 1.57488 0.92215 -0.00013 H 2.48294 0.31955 0.00007 H 1.54468 1.54502 -0.89475 H 1.54457 1.54541 0.89422 C 0.41495 -0.87426 -1.23518 H 0.41922 -0.23166 -2.11618 H 1.32177 -1.47802 -1.20773 H -0.47068 -1.50573 -1.23463 N 0.38549 -0.00209 0. O -1.93917 -0.05299 -0.00002 H -2.78252 0.42119 0.00008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414819 -0.873757 1.235540 2 1 0 -0.470838 -1.505179 1.235189 3 1 0 1.321615 -1.477572 1.208410 4 1 0 0.419059 -0.230792 2.116281 5 6 0 -0.879635 0.841603 -0.000236 6 1 0 -0.832525 1.471208 0.897581 7 1 0 -0.832492 1.470749 -0.898374 8 6 0 1.574884 0.922151 -0.000125 9 1 0 2.482935 0.319547 0.000066 10 1 0 1.544683 1.545015 -0.894749 11 1 0 1.544569 1.545409 0.894221 12 6 0 0.414947 -0.874263 -1.235176 13 1 0 0.419216 -0.231657 -2.116180 14 1 0 1.321774 -1.478019 -1.207734 15 1 0 -0.470676 -1.505730 -1.234633 16 7 0 0.385492 -0.002088 0.000003 17 8 0 -1.939167 -0.052994 -0.000024 18 1 0 -2.782522 0.421187 0.000079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087696 0.000000 3 H 1.089774 1.792866 0.000000 4 H 1.090471 1.786701 1.786980 0.000000 5 C 2.478954 2.683426 3.418318 2.704863 0.000000 6 H 2.677488 3.017230 3.665002 2.438954 1.097587 7 H 3.406770 3.679542 4.215603 3.681001 1.097588 8 C 2.469394 3.406304 2.698772 2.672898 2.455840 9 H 2.688396 3.685095 2.457315 3.006796 3.402855 10 H 3.415433 4.231152 3.689047 3.672441 2.678107 11 H 2.691691 3.672085 3.047431 2.432097 2.678089 12 C 2.470716 2.699143 2.675283 3.412673 2.478955 13 H 3.412673 3.694013 3.663267 4.232461 2.704833 14 H 2.675311 3.030193 2.416144 3.663270 3.418318 15 H 2.699119 2.469822 3.030109 3.694011 2.683460 16 N 1.512355 2.125622 2.124530 2.128865 1.520645 17 O 2.782359 2.406363 3.757983 3.173577 1.386691 18 H 3.664182 3.252732 4.680736 3.892751 1.948776 6 7 8 9 10 6 H 0.000000 7 H 1.795955 0.000000 8 C 2.627348 2.627408 0.000000 9 H 3.622724 3.622777 1.089811 0.000000 10 H 2.978089 2.378338 1.090515 1.784035 0.000000 11 H 2.378254 2.978152 1.090516 1.784035 1.788970 12 C 3.406769 2.677428 2.469394 2.688416 2.691672 13 H 3.680946 2.438854 2.672925 3.006869 2.432105 14 H 4.215601 3.664942 2.698740 2.457299 3.047357 15 H 3.679597 3.017185 3.406308 3.685096 3.672089 16 N 2.111827 2.111827 1.506277 2.121960 2.130219 17 O 2.086515 2.086517 3.646843 4.437767 3.935909 18 H 2.389674 2.389857 4.386109 5.266438 4.559431 11 12 13 14 15 11 H 0.000000 12 C 3.415434 0.000000 13 H 3.672451 1.090472 0.000000 14 H 3.689034 1.089775 1.786982 0.000000 15 H 4.231156 1.087694 1.786699 1.792866 0.000000 16 N 2.130219 1.512357 2.128866 2.124529 2.125627 17 O 3.935859 2.782433 3.173643 3.758057 2.406484 18 H 4.559285 3.664404 3.893056 4.680923 3.253022 16 17 18 16 N 0.000000 17 O 2.325216 0.000000 18 H 3.196166 0.967520 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414819 -0.873757 1.235540 2 1 0 -0.470837 -1.505179 1.235189 3 1 0 1.321616 -1.477572 1.208410 4 1 0 0.419059 -0.230792 2.116281 5 6 0 -0.879635 0.841603 -0.000236 6 1 0 -0.832525 1.471208 0.897581 7 1 0 -0.832492 1.470749 -0.898374 8 6 0 1.574884 0.922151 -0.000125 9 1 0 2.482935 0.319548 0.000066 10 1 0 1.544683 1.545015 -0.894749 11 1 0 1.544569 1.545409 0.894221 12 6 0 0.414947 -0.874263 -1.235176 13 1 0 0.419216 -0.231657 -2.116180 14 1 0 1.321775 -1.478019 -1.207734 15 1 0 -0.470675 -1.505730 -1.234633 16 7 0 0.385492 -0.002088 0.000003 17 8 0 -1.939167 -0.052995 -0.000024 18 1 0 -2.782522 0.421186 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729386 2.7359274 2.7255890 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0191434973 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393200120 A.U. after 13 cycles Convg = 0.3447D-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 1.48D+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= 1.59D+00 1.92D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.05D-02 2.30D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 7.25D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.44D-08 1.89D-05. 15 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 9.89D-12 4.47D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 5.50D-15 1.06D-08. Inverted reduced A of dimension 288 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34186 -14.64141 -10.46949 -10.41283 -10.40389 Alpha occ. eigenvalues -- -10.40388 -1.23883 -1.17383 -0.92218 -0.91703 Alpha occ. eigenvalues -- -0.90693 -0.79694 -0.73182 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66104 -0.63912 -0.60274 -0.58959 -0.58424 Alpha occ. eigenvalues -- -0.57459 -0.57120 -0.57103 -0.54091 -0.46624 Alpha virt. eigenvalues -- -0.11992 -0.09179 -0.06443 -0.06436 -0.05989 Alpha virt. eigenvalues -- -0.04482 -0.02452 -0.01988 -0.01404 -0.00487 Alpha virt. eigenvalues -- -0.00465 0.00331 0.01523 0.02201 0.04012 Alpha virt. eigenvalues -- 0.05269 0.06481 0.29046 0.29927 0.30280 Alpha virt. eigenvalues -- 0.32444 0.33192 0.37566 0.42039 0.42699 Alpha virt. eigenvalues -- 0.47075 0.52044 0.55407 0.55668 0.57999 Alpha virt. eigenvalues -- 0.62186 0.62455 0.63978 0.67183 0.67416 Alpha virt. eigenvalues -- 0.69177 0.70034 0.71258 0.72184 0.72903 Alpha virt. eigenvalues -- 0.73569 0.74557 0.75327 0.78061 0.78481 Alpha virt. eigenvalues -- 0.84819 0.89315 1.00388 1.04524 1.13611 Alpha virt. eigenvalues -- 1.16081 1.24949 1.28005 1.29339 1.31139 Alpha virt. eigenvalues -- 1.31224 1.41960 1.44999 1.56029 1.62159 Alpha virt. eigenvalues -- 1.62385 1.63661 1.64522 1.65703 1.67037 Alpha virt. eigenvalues -- 1.68234 1.70872 1.76672 1.79024 1.82914 Alpha virt. eigenvalues -- 1.82938 1.84634 1.86857 1.86995 1.88237 Alpha virt. eigenvalues -- 1.91258 1.91999 1.92633 1.92968 1.93546 Alpha virt. eigenvalues -- 1.97074 2.09939 2.11729 2.15807 2.21479 Alpha virt. eigenvalues -- 2.23410 2.23948 2.35190 2.37435 2.40697 Alpha virt. eigenvalues -- 2.43390 2.45097 2.46880 2.46967 2.47502 Alpha virt. eigenvalues -- 2.49898 2.50757 2.54054 2.63346 2.67348 Alpha virt. eigenvalues -- 2.68974 2.70137 2.71342 2.74386 2.74595 Alpha virt. eigenvalues -- 2.75416 2.83448 2.98215 3.04604 3.05590 Alpha virt. eigenvalues -- 3.07434 3.21438 3.22080 3.23062 3.24394 Alpha virt. eigenvalues -- 3.24905 3.28036 3.31203 3.32491 3.83838 Alpha virt. eigenvalues -- 4.00481 4.32685 4.33574 4.34321 4.34542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939388 0.390774 0.390345 0.387627 -0.038973 -0.007955 2 H 0.390774 0.467739 -0.021790 -0.021469 -0.005748 -0.000189 3 H 0.390345 -0.021790 0.505843 -0.024492 0.003905 -0.000082 4 H 0.387627 -0.021469 -0.024492 0.510601 -0.002213 0.004103 5 C -0.038973 -0.005748 0.003905 -0.002213 4.702970 0.385510 6 H -0.007955 -0.000189 -0.000082 0.004103 0.385510 0.577937 7 H 0.005107 0.000272 -0.000135 -0.000080 0.385514 -0.046770 8 C -0.042126 0.003521 -0.003236 -0.002969 -0.041671 -0.001171 9 H -0.003020 0.000018 0.003159 -0.000420 0.003577 -0.000104 10 H 0.004008 -0.000179 0.000022 0.000013 -0.003424 -0.000775 11 H -0.003435 0.000012 -0.000392 0.003288 -0.003425 0.004546 12 C -0.046423 -0.002401 -0.003530 0.003830 -0.038976 0.005107 13 H 0.003830 0.000031 0.000045 -0.000202 -0.002214 -0.000080 14 H -0.003530 -0.000408 0.003255 0.000045 0.003905 -0.000135 15 H -0.002401 0.002622 -0.000408 0.000031 -0.005747 0.000272 16 N 0.228398 -0.027505 -0.029369 -0.029461 0.221539 -0.036490 17 O -0.002356 0.010246 0.000195 -0.000694 0.251819 -0.035970 18 H 0.000175 -0.000242 0.000000 -0.000026 -0.019180 -0.002102 7 8 9 10 11 12 1 C 0.005107 -0.042126 -0.003020 0.004008 -0.003435 -0.046423 2 H 0.000272 0.003521 0.000018 -0.000179 0.000012 -0.002401 3 H -0.000135 -0.003236 0.003159 0.000022 -0.000392 -0.003530 4 H -0.000080 -0.002969 -0.000420 0.000013 0.003288 0.003830 5 C 0.385514 -0.041671 0.003577 -0.003424 -0.003425 -0.038976 6 H -0.046770 -0.001171 -0.000104 -0.000775 0.004546 0.005107 7 H 0.577936 -0.001171 -0.000104 0.004546 -0.000775 -0.007956 8 C -0.001171 4.919962 0.392233 0.388984 0.388985 -0.042127 9 H -0.000104 0.392233 0.493749 -0.022774 -0.022774 -0.003019 10 H 0.004546 0.388984 -0.022774 0.502725 -0.023751 -0.003435 11 H -0.000775 0.388985 -0.022774 -0.023751 0.502725 0.004008 12 C -0.007956 -0.042127 -0.003019 -0.003435 0.004008 4.939384 13 H 0.004104 -0.002969 -0.000420 0.003288 0.000013 0.387626 14 H -0.000082 -0.003236 0.003159 -0.000392 0.000022 0.390345 15 H -0.000189 0.003521 0.000018 0.000012 -0.000179 0.390775 16 N -0.036499 0.240358 -0.028193 -0.028874 -0.028873 0.228403 17 O -0.035973 0.002134 -0.000078 0.000007 0.000007 -0.002355 18 H -0.002097 -0.000130 0.000004 -0.000003 -0.000003 0.000175 13 14 15 16 17 18 1 C 0.003830 -0.003530 -0.002401 0.228398 -0.002356 0.000175 2 H 0.000031 -0.000408 0.002622 -0.027505 0.010246 -0.000242 3 H 0.000045 0.003255 -0.000408 -0.029369 0.000195 0.000000 4 H -0.000202 0.000045 0.000031 -0.029461 -0.000694 -0.000026 5 C -0.002214 0.003905 -0.005747 0.221539 0.251819 -0.019180 6 H -0.000080 -0.000135 0.000272 -0.036490 -0.035970 -0.002102 7 H 0.004104 -0.000082 -0.000189 -0.036499 -0.035973 -0.002097 8 C -0.002969 -0.003236 0.003521 0.240358 0.002134 -0.000130 9 H -0.000420 0.003159 0.000018 -0.028193 -0.000078 0.000004 10 H 0.003288 -0.000392 0.000012 -0.028874 0.000007 -0.000003 11 H 0.000013 0.000022 -0.000179 -0.028873 0.000007 -0.000003 12 C 0.387626 0.390345 0.390775 0.228403 -0.002355 0.000175 13 H 0.510597 -0.024492 -0.021469 -0.029461 -0.000694 -0.000026 14 H -0.024492 0.505841 -0.021790 -0.029369 0.000195 0.000000 15 H -0.021469 -0.021790 0.467741 -0.027504 0.010242 -0.000242 16 N -0.029461 -0.029369 -0.027504 6.878190 -0.060045 0.004696 17 O -0.000694 0.000195 0.010242 -0.060045 8.082841 0.299655 18 H -0.000026 0.000000 -0.000242 0.004696 0.299655 0.356680 Mulliken atomic charges: 1 1 C -0.199433 2 H 0.204693 3 H 0.176663 4 H 0.172488 5 C 0.202830 6 H 0.154347 7 H 0.154351 8 C -0.198892 9 H 0.184987 10 H 0.180002 11 H 0.180001 12 C -0.199434 13 H 0.172492 14 H 0.176664 15 H 0.204693 16 N -0.409943 17 O -0.519176 18 H 0.362667 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354412 5 C 0.511528 8 C 0.346098 12 C 0.354415 16 N -0.409943 17 O -0.156509 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.175781 2 H 0.079937 3 H 0.049464 4 H 0.044568 5 C 0.662484 6 H -0.023597 7 H -0.023601 8 C 0.186070 9 H 0.057633 10 H 0.049392 11 H 0.049390 12 C 0.175789 13 H 0.044571 14 H 0.049464 15 H 0.079931 16 N -0.391059 17 O -0.608564 18 H 0.342347 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349750 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.615287 6 H 0.000000 7 H 0.000000 8 C 0.342484 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.349754 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 N -0.391059 17 O -0.266217 18 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 601.2428 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8178 Y= 1.3512 Z= 0.0001 Tot= 1.5794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3924 YY= -30.3460 ZZ= -31.3142 XY= -3.2066 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2918 YY= -1.6618 ZZ= -2.6300 XY= -3.2066 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7810 YYY= 0.1121 ZZZ= 0.0005 XYY= -0.8899 XXY= 9.3951 XXZ= 0.0015 XZZ= 0.5603 YZZ= -1.1648 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4659 YYYY= -186.6655 ZZZZ= -177.2962 XXXY= -21.9857 XXXZ= -0.0046 YYYX= -0.4523 YYYZ= 0.0042 ZZZX= -0.0008 ZZZY= -0.0020 XXYY= -77.1541 XXZZ= -90.6061 YYZZ= -56.1595 XXYZ= -0.0017 YYXZ= -0.0004 ZZXY= -0.5492 N-N= 2.860191434973D+02 E-N=-1.234251029162D+03 KE= 2.866390448445D+02 Exact polarizability: 54.371 -0.342 50.349 0.000 0.000 49.262 Approx polarizability: 71.425 0.234 69.238 -0.001 0.000 66.411 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 --- -101.6289 -22.3439 -13.4858 -7.7883 -0.0011 -0.0005 Low frequencies --- 0.0007 120.9509 209.9539 ****** 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 -- -101.6024 120.9060 209.9221 Red. masses -- 1.1537 1.6001 1.3336 Frc consts -- 0.0070 0.0138 0.0346 IR Inten -- 149.5036 0.0008 0.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.07 0.00 0.03 -0.06 -0.01 -0.03 2 1 0.00 0.02 0.03 -0.06 0.18 0.20 -0.21 0.19 0.06 3 1 0.00 -0.01 0.00 -0.06 -0.19 -0.13 -0.21 -0.23 -0.14 4 1 0.04 0.00 0.01 0.37 0.01 0.03 0.19 -0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 6 1 -0.05 -0.02 0.01 -0.06 -0.18 0.24 0.04 0.10 -0.14 7 1 0.05 0.02 0.01 0.06 0.18 0.24 -0.04 -0.10 -0.14 8 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 0.42 10 1 -0.01 0.00 0.00 0.08 -0.17 -0.15 0.22 -0.22 -0.13 11 1 0.01 0.00 0.00 -0.08 0.17 -0.15 -0.22 0.22 -0.13 12 6 -0.01 0.00 0.01 -0.07 0.00 0.03 0.06 0.01 -0.03 13 1 -0.04 0.00 0.01 -0.37 -0.01 0.03 -0.19 0.02 -0.03 14 1 0.00 0.01 0.00 0.06 0.19 -0.13 0.21 0.23 -0.14 15 1 0.00 -0.02 0.03 0.06 -0.18 0.20 0.21 -0.19 0.06 16 7 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 17 8 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 0.10 18 1 0.00 0.00 0.99 0.00 0.00 -0.31 0.00 0.00 0.17 4 5 6 A A A Frequencies -- 264.0462 266.3004 290.3082 Red. masses -- 1.1017 1.0372 2.6449 Frc consts -- 0.0453 0.0433 0.1313 IR Inten -- 1.2027 0.6330 3.1175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.02 -0.01 -0.01 0.12 -0.11 -0.04 2 1 -0.22 0.32 0.21 0.15 -0.19 -0.12 0.05 -0.02 0.07 3 1 -0.21 -0.26 -0.16 0.14 0.18 0.10 0.04 -0.22 -0.23 4 1 0.39 0.05 -0.01 -0.23 -0.02 0.00 0.35 -0.17 0.00 5 6 -0.02 -0.01 0.00 0.00 0.00 0.04 0.01 -0.02 0.00 6 1 -0.04 -0.01 0.00 0.00 -0.05 0.07 0.09 -0.02 0.00 7 1 -0.04 -0.01 0.00 0.00 0.05 0.07 0.09 -0.02 0.00 8 6 0.02 0.00 0.00 0.00 0.00 -0.02 -0.13 0.11 0.00 9 1 0.01 -0.03 0.00 0.00 0.00 0.44 -0.03 0.28 0.00 10 1 0.04 0.00 0.00 0.23 -0.31 -0.24 -0.24 0.11 0.00 11 1 0.04 0.00 0.00 -0.23 0.31 -0.24 -0.24 0.11 0.00 12 6 -0.01 0.03 -0.01 -0.02 0.01 -0.01 0.12 -0.11 0.04 13 1 0.39 0.05 0.01 0.23 0.02 0.00 0.35 -0.17 0.00 14 1 -0.22 -0.26 0.16 -0.14 -0.18 0.10 0.04 -0.22 0.23 15 1 -0.22 0.32 -0.21 -0.15 0.19 -0.12 0.05 -0.02 -0.07 16 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 17 8 0.02 -0.06 0.00 0.00 0.00 -0.01 -0.12 0.16 0.00 18 1 0.00 -0.09 0.00 0.00 0.00 0.04 -0.04 0.31 0.00 7 8 9 A A A Frequencies -- 363.1835 389.2801 440.3662 Red. masses -- 2.2429 2.9066 2.5047 Frc consts -- 0.1743 0.2595 0.2862 IR Inten -- 0.0995 4.4020 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.13 0.10 0.09 -0.04 0.04 0.16 2 1 0.24 -0.09 0.12 0.19 0.01 0.28 -0.07 0.08 0.26 3 1 0.23 0.08 -0.13 0.19 0.19 0.11 -0.05 0.01 0.35 4 1 0.24 -0.01 0.01 0.15 0.24 -0.01 -0.07 0.25 0.01 5 6 0.00 0.00 -0.16 -0.10 -0.05 0.00 0.14 -0.08 0.00 6 1 -0.05 0.20 -0.30 -0.07 -0.06 0.00 0.18 -0.07 -0.01 7 1 0.05 -0.20 -0.29 -0.07 -0.06 0.00 0.18 -0.07 0.01 8 6 0.00 0.00 0.17 0.06 -0.17 0.00 -0.14 0.04 0.00 9 1 0.00 0.00 0.28 -0.04 -0.32 0.00 0.00 0.24 0.00 10 1 0.14 0.05 0.19 0.17 -0.16 0.00 -0.28 0.04 0.01 11 1 -0.14 -0.05 0.19 0.17 -0.16 0.00 -0.28 0.04 -0.01 12 6 -0.17 0.00 0.00 0.13 0.10 -0.09 -0.04 0.04 -0.16 13 1 -0.24 0.01 0.01 0.15 0.24 0.01 -0.07 0.25 -0.01 14 1 -0.23 -0.08 -0.13 0.19 0.19 -0.11 -0.05 0.01 -0.35 15 1 -0.24 0.09 0.12 0.19 0.01 -0.28 -0.07 0.08 -0.26 16 7 0.00 0.00 0.01 -0.04 -0.04 0.00 0.03 -0.14 0.00 17 8 0.00 0.00 -0.02 -0.20 0.04 0.00 0.07 0.03 0.00 18 1 0.00 0.00 -0.07 -0.13 0.15 0.00 0.12 0.11 0.00 10 11 12 A A A Frequencies -- 448.6444 552.8818 738.2730 Red. masses -- 2.2820 3.4378 3.6956 Frc consts -- 0.2706 0.6192 1.1868 IR Inten -- 0.0048 14.4853 11.5350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.08 -0.06 -0.01 0.01 0.01 -0.15 0.22 2 1 0.00 0.16 0.03 -0.16 0.12 -0.19 0.01 -0.16 0.20 3 1 0.00 0.15 0.02 -0.15 -0.14 0.24 0.03 -0.13 0.17 4 1 0.01 0.28 -0.18 -0.21 0.00 0.01 0.02 -0.14 0.22 5 6 0.00 0.00 0.10 0.00 -0.17 0.00 -0.17 0.22 0.00 6 1 0.10 -0.24 0.26 0.00 -0.18 0.00 -0.20 0.20 0.01 7 1 -0.10 0.24 0.26 0.00 -0.18 0.00 -0.20 0.20 -0.01 8 6 0.00 0.00 0.14 0.22 0.17 0.00 0.12 0.10 0.00 9 1 0.00 0.00 0.22 0.26 0.23 0.00 0.15 0.14 0.00 10 1 0.17 0.17 0.25 0.15 0.16 -0.01 0.10 0.11 0.00 11 1 -0.17 -0.17 0.25 0.15 0.16 0.01 0.10 0.11 0.00 12 6 0.00 -0.15 -0.08 -0.06 -0.01 -0.01 0.01 -0.15 -0.22 13 1 -0.01 -0.28 -0.18 -0.21 0.00 -0.01 0.02 -0.14 -0.22 14 1 0.00 -0.15 0.02 -0.15 -0.14 -0.24 0.03 -0.13 -0.17 15 1 0.00 -0.16 0.03 -0.16 0.12 0.19 0.01 -0.16 -0.20 16 7 0.00 0.00 -0.15 0.19 -0.01 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.02 -0.21 -0.01 0.00 0.03 0.01 0.00 18 1 0.00 0.00 0.08 -0.05 0.28 0.00 -0.17 -0.34 0.00 13 14 15 A A A Frequencies -- 885.6235 925.0486 974.7206 Red. masses -- 2.5987 2.8234 2.4652 Frc consts -- 1.2009 1.4235 1.3799 IR Inten -- 66.2663 19.0788 6.6586 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.08 0.00 -0.14 0.15 -0.05 0.01 -0.10 2 1 -0.07 0.19 -0.17 -0.02 -0.11 0.24 0.07 -0.16 0.35 3 1 -0.06 -0.14 0.26 0.04 -0.09 0.21 0.06 0.18 -0.08 4 1 -0.10 0.14 -0.15 0.01 0.11 -0.04 0.11 0.24 -0.27 5 6 -0.16 0.14 0.00 0.00 0.00 -0.08 -0.04 0.02 0.00 6 1 -0.09 0.09 0.03 0.23 -0.30 0.11 0.05 0.00 0.01 7 1 -0.09 0.09 -0.03 -0.23 0.30 0.11 0.05 0.00 -0.01 8 6 -0.06 -0.11 0.00 0.00 0.00 -0.06 0.18 0.09 0.00 9 1 0.19 0.25 0.00 0.00 0.00 0.11 0.29 0.26 0.00 10 1 -0.28 -0.09 0.03 0.26 0.23 0.09 -0.05 0.08 0.00 11 1 -0.28 -0.09 -0.03 -0.26 -0.23 0.09 -0.05 0.08 0.00 12 6 0.04 0.03 0.08 0.00 0.14 0.15 -0.05 0.01 0.10 13 1 -0.10 0.14 0.15 -0.01 -0.11 -0.04 0.11 0.24 0.27 14 1 -0.06 -0.14 -0.26 -0.04 0.09 0.21 0.06 0.18 0.08 15 1 -0.07 0.19 0.17 0.02 0.11 0.24 0.07 -0.16 -0.35 16 7 0.20 -0.12 0.00 0.00 0.00 -0.24 -0.13 -0.19 0.00 17 8 0.00 0.02 0.00 0.00 0.00 0.01 0.03 0.02 0.00 18 1 -0.20 -0.33 0.00 0.00 0.00 0.04 -0.07 -0.17 0.00 16 17 18 A A A Frequencies -- 1067.7836 1078.3113 1116.7506 Red. masses -- 1.2548 1.1944 1.5273 Frc consts -- 0.8429 0.8182 1.1222 IR Inten -- 1.7165 0.1954 39.9551 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.01 -0.03 -0.06 -0.04 0.04 -0.02 -0.03 2 1 -0.10 0.18 -0.09 0.00 -0.10 0.35 -0.06 0.11 -0.03 3 1 -0.04 -0.20 0.33 0.08 0.09 0.15 -0.04 -0.14 0.23 4 1 -0.14 0.13 -0.13 0.06 0.30 -0.30 -0.10 0.11 -0.12 5 6 0.00 0.00 0.11 0.00 0.00 0.02 -0.08 -0.07 0.00 6 1 -0.16 0.36 -0.14 -0.03 0.07 -0.03 0.04 -0.08 0.00 7 1 0.16 -0.36 -0.14 0.03 -0.07 -0.03 0.04 -0.08 0.00 8 6 0.00 0.00 -0.04 0.00 0.00 0.07 -0.05 0.10 0.00 9 1 0.00 0.00 0.11 0.00 0.00 -0.16 -0.40 -0.43 0.00 10 1 0.16 0.15 0.06 -0.24 -0.24 -0.09 0.36 0.02 -0.07 11 1 -0.16 -0.15 0.06 0.24 0.24 -0.09 0.36 0.02 0.07 12 6 -0.06 0.03 -0.01 0.03 0.06 -0.04 0.04 -0.02 0.03 13 1 0.14 -0.13 -0.13 -0.06 -0.30 -0.30 -0.10 0.11 0.12 14 1 0.04 0.20 0.33 -0.08 -0.09 0.15 -0.04 -0.14 -0.23 15 1 0.10 -0.18 -0.09 0.00 0.10 0.35 -0.06 0.11 0.03 16 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.07 0.08 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.24 0.00 19 20 21 A A A Frequencies -- 1170.6970 1173.5883 1213.6286 Red. masses -- 1.3811 3.1157 1.1875 Frc consts -- 1.1153 2.5284 1.0305 IR Inten -- 2.5097 40.4288 51.3893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.02 -0.04 -0.03 0.00 -0.06 -0.03 2 1 0.09 -0.24 0.21 -0.06 0.07 0.07 -0.04 0.01 0.17 3 1 0.06 0.23 -0.27 0.03 -0.03 0.17 0.05 0.00 0.18 4 1 0.17 -0.03 0.03 -0.04 0.16 -0.18 0.00 0.19 -0.21 5 6 0.00 0.00 0.11 0.22 0.23 0.00 -0.03 0.03 0.00 6 1 0.02 0.34 -0.12 0.34 0.22 -0.01 -0.26 0.06 0.00 7 1 -0.02 -0.34 -0.12 0.34 0.22 0.01 -0.26 0.06 0.00 8 6 0.00 0.00 -0.07 -0.05 0.06 0.00 -0.02 0.00 0.00 9 1 0.00 0.00 0.13 -0.24 -0.21 0.00 -0.04 -0.03 0.00 10 1 0.19 0.20 0.06 0.20 0.01 -0.05 0.03 0.00 0.00 11 1 -0.19 -0.20 0.06 0.20 0.01 0.05 0.03 0.00 0.00 12 6 0.08 0.00 0.01 0.02 -0.04 0.03 0.00 -0.06 0.03 13 1 -0.17 0.03 0.03 -0.04 0.16 0.18 0.00 0.19 0.21 14 1 -0.06 -0.23 -0.27 0.04 -0.03 -0.17 0.05 0.00 -0.18 15 1 -0.09 0.24 0.21 -0.06 0.07 -0.07 -0.04 0.01 -0.16 16 7 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.02 0.04 0.00 17 8 0.00 0.00 -0.03 -0.18 -0.16 0.00 0.02 -0.05 0.00 18 1 0.00 0.00 -0.01 -0.24 -0.24 0.00 0.39 0.64 0.00 22 23 24 A A A Frequencies -- 1242.8900 1289.0959 1309.1493 Red. masses -- 1.3365 1.9463 2.0034 Frc consts -- 1.2164 1.9056 2.0230 IR Inten -- 1.3870 29.5528 13.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 -0.09 -0.06 -0.01 -0.06 0.07 0.01 2 1 0.00 0.05 -0.15 0.01 -0.20 0.29 0.14 -0.21 -0.03 3 1 -0.03 -0.06 -0.05 0.14 0.29 -0.05 -0.04 0.11 -0.25 4 1 -0.04 -0.08 0.11 0.24 0.16 -0.18 0.17 -0.17 0.19 5 6 0.00 0.00 0.08 0.00 -0.06 0.00 -0.04 0.07 0.00 6 1 0.52 0.24 -0.11 0.04 -0.07 0.00 -0.06 0.02 0.04 7 1 -0.52 -0.24 -0.11 0.04 -0.07 0.00 -0.06 0.02 -0.04 8 6 0.00 0.00 0.08 -0.07 -0.02 0.00 -0.07 0.08 0.00 9 1 0.00 0.00 -0.15 -0.07 -0.03 0.00 -0.26 -0.23 0.00 10 1 -0.18 -0.22 -0.07 0.08 0.00 0.01 0.27 -0.07 -0.11 11 1 0.18 0.22 -0.07 0.08 0.00 -0.01 0.27 -0.07 0.11 12 6 -0.02 -0.01 0.04 -0.09 -0.06 0.01 -0.06 0.07 -0.01 13 1 0.04 0.08 0.11 0.24 0.16 0.18 0.17 -0.17 -0.19 14 1 0.03 0.06 -0.05 0.14 0.29 0.05 -0.04 0.11 0.25 15 1 0.00 -0.05 -0.15 0.01 -0.20 -0.29 0.14 -0.21 0.03 16 7 0.00 0.00 -0.10 0.17 0.12 0.00 0.13 -0.16 0.00 17 8 0.00 0.00 -0.05 -0.01 0.05 0.00 0.00 -0.04 0.00 18 1 0.00 0.00 0.00 -0.24 -0.38 0.00 0.19 0.32 0.00 25 26 27 A A A Frequencies -- 1335.1228 1446.6241 1452.7149 Red. masses -- 1.4838 1.1389 1.1497 Frc consts -- 1.5584 1.4043 1.4295 IR Inten -- 3.8320 6.7600 6.2117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 0.05 -0.05 0.00 -0.02 0.03 2 1 -0.03 0.04 0.13 0.18 -0.21 0.33 -0.07 0.09 -0.17 3 1 0.03 0.02 0.16 -0.17 -0.23 0.31 0.05 0.07 -0.16 4 1 0.00 0.04 -0.09 -0.02 -0.30 0.21 -0.01 0.14 -0.09 5 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 0.01 0.00 6 1 0.59 -0.08 0.00 -0.03 0.01 0.00 0.15 -0.04 0.02 7 1 -0.59 0.08 0.00 0.03 -0.01 0.00 0.15 -0.04 -0.02 8 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.07 -0.05 0.00 9 1 0.00 0.00 0.23 0.00 0.00 -0.01 0.26 0.43 0.00 10 1 0.07 0.18 0.06 -0.02 -0.01 -0.01 0.42 0.19 0.15 11 1 -0.07 -0.18 0.06 0.02 0.01 -0.01 0.42 0.19 -0.15 12 6 0.00 0.01 -0.06 0.00 -0.05 -0.05 0.00 -0.02 -0.03 13 1 0.00 -0.04 -0.09 0.02 0.30 0.21 -0.01 0.14 0.09 14 1 -0.03 -0.02 0.16 0.17 0.23 0.31 0.05 0.07 0.16 15 1 0.03 -0.04 0.13 -0.18 0.21 0.33 -0.07 0.09 0.17 16 7 0.00 0.00 0.16 0.00 0.00 -0.04 -0.02 -0.02 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.08 0.00 28 29 30 A A A Frequencies -- 1456.6097 1481.5467 1496.2428 Red. masses -- 1.2157 1.0451 1.0452 Frc consts -- 1.5198 1.3516 1.3786 IR Inten -- 2.2404 0.0000 3.7160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.02 -0.02 -0.02 -0.02 0.01 0.01 2 1 0.09 -0.12 0.22 -0.13 0.15 -0.08 0.08 -0.12 -0.21 3 1 -0.08 -0.11 0.25 0.18 0.27 0.30 -0.04 -0.04 0.08 4 1 0.04 -0.18 0.11 0.30 -0.19 0.12 0.21 0.09 -0.06 5 6 -0.10 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 6 1 0.49 -0.11 0.06 0.00 0.00 0.00 -0.03 -0.04 0.04 7 1 0.49 -0.11 -0.06 0.00 0.00 0.00 -0.03 -0.04 -0.04 8 6 -0.01 -0.02 0.00 0.00 0.00 0.03 0.03 -0.03 0.00 9 1 0.05 0.06 0.00 0.00 0.00 -0.35 -0.17 -0.31 0.00 10 1 0.02 0.06 0.05 0.23 -0.06 -0.03 -0.14 0.43 0.32 11 1 0.02 0.06 -0.05 -0.23 0.06 -0.03 -0.14 0.43 -0.32 12 6 -0.01 0.02 0.04 0.02 0.02 -0.02 -0.02 0.01 -0.01 13 1 0.04 -0.18 -0.11 -0.30 0.19 0.12 0.21 0.09 0.06 14 1 -0.08 -0.11 -0.25 -0.18 -0.27 0.30 -0.04 -0.04 -0.08 15 1 0.09 -0.12 -0.22 0.13 -0.15 -0.08 0.08 -0.12 0.21 16 7 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 17 8 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.16 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1500.0690 1508.5051 1513.7160 Red. masses -- 1.0394 1.0757 1.1995 Frc consts -- 1.3780 1.4423 1.6194 IR Inten -- 0.4467 22.6366 16.9365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.01 -0.03 0.00 0.00 -0.02 0.05 2 1 0.16 -0.24 -0.35 -0.22 0.28 -0.18 0.01 -0.03 -0.16 3 1 -0.08 -0.10 0.21 0.24 0.35 0.14 -0.03 -0.05 -0.31 4 1 0.40 0.13 -0.08 0.23 -0.11 0.07 -0.10 0.28 -0.18 5 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.09 -0.01 0.00 6 1 0.01 -0.01 0.00 0.12 -0.13 0.09 0.35 0.08 -0.07 7 1 -0.01 0.01 0.00 0.12 -0.13 -0.09 0.35 0.08 0.07 8 6 0.00 0.00 -0.02 0.03 0.02 0.00 0.04 0.03 0.00 9 1 0.00 0.00 0.22 -0.05 -0.09 0.00 -0.11 -0.19 0.00 10 1 -0.15 0.03 0.02 -0.10 -0.08 -0.06 -0.22 -0.14 -0.10 11 1 0.15 -0.03 0.02 -0.10 -0.08 0.06 -0.22 -0.14 0.10 12 6 0.03 -0.01 0.02 -0.01 -0.03 0.00 0.00 -0.02 -0.05 13 1 -0.40 -0.13 -0.08 0.23 -0.11 -0.07 -0.10 0.28 0.18 14 1 0.08 0.10 0.21 0.24 0.35 -0.14 -0.03 -0.05 0.31 15 1 -0.16 0.24 -0.35 -0.22 0.28 0.18 0.01 -0.03 0.16 16 7 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 18 1 0.00 0.00 0.00 0.05 0.07 0.00 0.08 0.12 0.00 34 35 36 A A A Frequencies -- 1517.7001 1536.4031 1551.6839 Red. masses -- 1.0539 1.0578 1.0933 Frc consts -- 1.4302 1.4712 1.5510 IR Inten -- 35.4810 52.3618 13.7868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.01 2 1 -0.14 0.18 0.06 -0.13 0.19 0.30 -0.07 0.09 0.06 3 1 0.14 0.19 0.08 0.07 0.10 -0.25 0.07 0.11 0.05 4 1 0.02 -0.17 0.11 -0.36 -0.09 0.06 0.01 -0.12 0.07 5 6 0.00 0.00 0.01 -0.01 0.03 0.00 -0.03 -0.07 0.00 6 1 -0.07 0.01 0.00 0.01 -0.13 0.10 0.08 0.51 -0.39 7 1 0.07 -0.01 0.00 0.01 -0.13 -0.10 0.08 0.51 0.39 8 6 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.56 -0.12 -0.20 0.00 -0.03 -0.05 0.00 10 1 -0.41 0.06 0.04 -0.07 0.22 0.16 0.01 0.12 0.09 11 1 0.41 -0.06 0.04 -0.07 0.22 -0.16 0.01 0.12 -0.09 12 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.01 13 1 -0.02 0.17 0.11 -0.36 -0.09 -0.06 0.01 -0.12 -0.07 14 1 -0.14 -0.19 0.08 0.07 0.10 0.25 0.07 0.11 -0.05 15 1 0.14 -0.18 0.06 -0.13 0.19 -0.30 -0.07 0.09 -0.06 16 7 0.00 0.00 -0.05 0.04 -0.02 0.00 0.01 -0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.02 0.00 37 38 39 A A A Frequencies -- 3030.9213 3086.7528 3088.3986 Red. masses -- 1.0543 1.1119 1.0311 Frc consts -- 5.7065 6.2417 5.7945 IR Inten -- 19.7087 12.0323 0.8812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 1 0.01 0.01 0.00 0.05 0.03 0.00 -0.07 -0.05 0.00 3 1 -0.01 0.01 0.00 -0.05 0.04 0.01 0.09 -0.06 0.00 4 1 0.00 -0.01 -0.01 0.00 -0.06 -0.07 0.00 0.08 0.10 5 6 0.00 -0.06 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 6 1 0.03 0.39 0.59 0.02 0.39 0.57 0.00 -0.02 -0.02 7 1 0.03 0.39 -0.59 -0.02 -0.39 0.57 0.00 -0.02 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.43 0.29 0.00 10 1 0.00 -0.02 0.03 0.00 0.01 -0.02 0.02 -0.32 0.47 11 1 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.02 -0.32 -0.47 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.00 -0.01 0.01 0.00 0.06 -0.07 0.00 0.08 -0.10 14 1 -0.01 0.01 0.00 0.05 -0.04 0.01 0.09 -0.06 0.00 15 1 0.01 0.01 0.00 -0.05 -0.03 0.00 -0.07 -0.05 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.3832 3099.1746 3186.1451 Red. masses -- 1.0330 1.0327 1.1090 Frc consts -- 5.8279 5.8442 6.6327 IR Inten -- 3.7814 1.6876 0.1210 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 -0.01 0.02 0.02 2 1 0.27 0.19 0.00 -0.26 -0.19 0.00 -0.03 -0.01 0.00 3 1 -0.35 0.23 0.02 0.33 -0.22 -0.02 0.19 -0.13 -0.01 4 1 0.00 -0.27 -0.35 0.00 0.27 0.36 0.00 -0.13 -0.18 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.06 -0.09 0.00 0.02 0.03 0.00 0.01 0.01 7 1 0.00 0.06 -0.09 0.00 0.02 -0.03 0.00 -0.01 0.01 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 0.00 0.11 -0.08 0.00 0.00 0.00 -0.01 10 1 0.00 -0.01 0.01 0.00 0.09 -0.13 0.03 -0.36 0.51 11 1 0.00 0.01 0.01 0.00 0.09 0.13 -0.03 0.36 0.51 12 6 -0.01 0.01 0.03 -0.01 0.01 0.03 0.01 -0.02 0.02 13 1 0.00 0.27 -0.35 0.00 0.27 -0.36 0.00 0.13 -0.18 14 1 0.35 -0.23 0.02 0.33 -0.22 0.02 -0.19 0.13 -0.01 15 1 -0.27 -0.19 0.00 -0.26 -0.19 0.00 0.03 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 -- 3189.7337 3190.0116 3194.1369 Red. masses -- 1.1087 1.1090 1.1081 Frc consts -- 6.6461 6.6494 6.6608 IR Inten -- 1.2807 0.2530 0.8251 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.02 -0.04 -0.03 -0.02 0.04 0.02 2 1 0.04 0.02 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 3 1 -0.36 0.23 0.01 -0.30 0.19 0.01 0.29 -0.18 -0.01 4 1 0.01 0.27 0.36 0.00 0.22 0.29 0.00 -0.21 -0.28 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 8 6 0.00 0.00 -0.04 -0.04 0.05 0.00 -0.04 0.05 0.00 9 1 0.00 0.00 -0.01 0.48 -0.33 0.00 0.50 -0.34 0.00 10 1 0.01 -0.18 0.26 0.00 -0.14 0.22 0.00 -0.15 0.23 11 1 -0.01 0.18 0.26 0.00 -0.14 -0.22 0.01 -0.15 -0.23 12 6 -0.03 0.04 -0.03 0.02 -0.04 0.02 -0.02 0.04 -0.02 13 1 -0.01 -0.27 0.37 0.00 0.21 -0.28 0.00 -0.21 0.28 14 1 0.36 -0.23 0.01 -0.30 0.19 -0.01 0.29 -0.18 0.01 15 1 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.06 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3214.4554 3217.9615 3826.6707 Red. masses -- 1.1083 1.1078 1.0672 Frc consts -- 6.7469 6.7586 9.2074 IR Inten -- 0.0017 1.2383 140.8662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.01 -0.06 -0.03 -0.01 0.00 0.00 0.00 2 1 0.51 0.36 0.01 0.50 0.36 0.00 0.00 0.00 0.00 3 1 0.22 -0.15 -0.01 0.23 -0.16 -0.01 0.00 0.00 0.00 4 1 -0.01 0.12 0.16 -0.01 0.11 0.14 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 0.03 -0.01 -0.06 -0.03 0.01 0.00 0.00 0.00 13 1 0.01 -0.12 0.16 -0.01 0.11 -0.14 0.00 0.00 0.00 14 1 -0.22 0.15 -0.01 0.23 -0.16 0.01 0.00 0.00 0.00 15 1 -0.51 -0.36 0.01 0.51 0.36 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.88 0.47 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 -- 394.65677 659.64514 662.14723 X 0.99995 -0.00966 -0.00001 Y 0.00966 0.99995 0.00006 Z 0.00001 -0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21947 0.13130 0.13081 Rotational constants (GHZ): 4.57294 2.73593 2.72559 1 imaginary frequencies ignored. Zero-point vibrational energy 441105.5 (Joules/Mol) 105.42675 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.96 302.03 379.90 383.15 417.69 (Kelvin) 522.54 560.09 633.59 645.50 795.47 1062.21 1274.21 1330.94 1402.40 1536.30 1551.45 1606.75 1684.37 1688.53 1746.14 1788.24 1854.72 1883.57 1920.94 2081.37 2090.13 2095.73 2131.61 2152.76 2158.26 2170.40 2177.90 2183.63 2210.54 2232.52 4360.81 4441.14 4443.51 4452.12 4459.02 4584.15 4589.31 4589.71 4595.64 4624.88 4629.92 5505.72 Zero-point correction= 0.168008 (Hartree/Particle) Thermal correction to Energy= 0.175315 Thermal correction to Enthalpy= 0.176260 Thermal correction to Gibbs Free Energy= 0.137583 Sum of electronic and zero-point Energies= -289.225192 Sum of electronic and thermal Energies= -289.217885 Sum of electronic and thermal Enthalpies= -289.216940 Sum of electronic and thermal Free Energies= -289.255618 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.012 26.921 81.403 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.647 Vibrational 108.235 20.959 15.349 Vibration 1 0.609 1.932 3.086 Vibration 2 0.642 1.826 2.044 Vibration 3 0.671 1.739 1.635 Vibration 4 0.672 1.735 1.620 Vibration 5 0.686 1.692 1.472 Vibration 6 0.737 1.548 1.108 Vibration 7 0.757 1.493 1.003 Vibration 8 0.800 1.382 0.825 Vibration 9 0.808 1.364 0.800 Vibration 10 0.908 1.133 0.538 Q Log10(Q) Ln(Q) Total Bot 0.520653D-63 -63.283451 -145.715532 Total V=0 0.988095D+14 13.994799 32.224215 Vib (Bot) 0.104226D-75 -75.982024 -174.955075 Vib (Bot) 1 0.168986D+01 0.227851 0.524647 Vib (Bot) 2 0.946172D+00 -0.024030 -0.055331 Vib (Bot) 3 0.734124D+00 -0.134230 -0.309077 Vib (Bot) 4 0.727088D+00 -0.138413 -0.318707 Vib (Bot) 5 0.658615D+00 -0.181369 -0.417617 Vib (Bot) 6 0.503605D+00 -0.297910 -0.685963 Vib (Bot) 7 0.461425D+00 -0.335899 -0.773436 Vib (Bot) 8 0.392448D+00 -0.406218 -0.935352 Vib (Bot) 9 0.382655D+00 -0.417193 -0.960623 Vib (Bot) 10 0.283059D+00 -0.548123 -1.262100 Vib (V=0) 0.197800D+02 1.296226 2.984671 Vib (V=0) 1 0.226228D+01 0.354547 0.816374 Vib (V=0) 2 0.157016D+01 0.195944 0.451177 Vib (V=0) 3 0.138822D+01 0.142459 0.328024 Vib (V=0) 4 0.138242D+01 0.140639 0.323833 Vib (V=0) 5 0.132691D+01 0.122840 0.282850 Vib (V=0) 6 0.120966D+01 0.082663 0.190340 Vib (V=0) 7 0.118038D+01 0.072021 0.165834 Vib (V=0) 8 0.113562D+01 0.055234 0.127181 Vib (V=0) 9 0.112962D+01 0.052933 0.121883 Vib (V=0) 10 0.107456D+01 0.031232 0.071914 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148624D+06 5.172089 11.909174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008162 0.000009670 -0.000000524 2 1 0.000005126 -0.000002698 0.000000322 3 1 0.000000517 0.000001067 0.000003953 4 1 0.000002047 -0.000003215 -0.000007147 5 6 -0.000109070 0.000022929 0.000001771 6 1 0.000006593 -0.000015286 0.000005388 7 1 0.000006944 -0.000015844 -0.000005549 8 6 0.000007662 0.000027359 -0.000000528 9 1 -0.000000137 0.000001708 -0.000000037 10 1 -0.000003693 -0.000006051 0.000004979 11 1 -0.000003553 -0.000006309 -0.000005196 12 6 -0.000006929 0.000011376 0.000000833 13 1 0.000002354 -0.000003721 0.000007593 14 1 -0.000000425 0.000000590 -0.000004344 15 1 0.000003414 -0.000003536 0.000000182 16 7 0.000064770 -0.000043258 0.000000454 17 8 0.000003024 0.000047545 -0.000002111 18 1 0.000029520 -0.000022328 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109070 RMS 0.000021219 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 --- -0.00060 0.00085 0.00284 0.00288 0.00391 Eigenvalues --- 0.00923 0.01125 0.01581 0.01705 0.01705 Eigenvalues --- 0.04155 0.05346 0.06266 0.06373 0.06631 Eigenvalues --- 0.06775 0.06799 0.07173 0.07789 0.07887 Eigenvalues --- 0.10762 0.10975 0.11078 0.11515 0.11999 Eigenvalues --- 0.12361 0.13723 0.13961 0.19493 0.19757 Eigenvalues --- 0.22177 0.28346 0.40818 0.42371 0.43490 Eigenvalues --- 0.57736 0.62492 0.65694 0.67264 0.77695 Eigenvalues --- 0.80883 0.81660 0.87829 0.90989 0.91065 Eigenvalues --- 0.93306 0.94328 1.11830 Eigenvalue 1 is -6.03D-04 should be greater than 0.000000 Eigenvector: Z18 Z17 X7 X6 Z5 1 0.93215 -0.27192 0.10639 -0.10638 -0.07408 X2 X15 X3 X14 Y6 1 -0.05200 0.05198 -0.05145 0.05142 -0.04747 Angle between quadratic step and forces= 69.81 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000016 -0.000031 -0.000004 -0.000011 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.78389 -0.00001 0.00000 0.00002 -0.00002 0.78387 Y1 -1.65116 0.00001 0.00000 -0.00001 0.00000 -1.65116 Z1 2.33483 0.00000 0.00000 0.00002 0.00000 2.33483 X2 -0.88975 0.00001 0.00000 0.00015 0.00010 -0.88966 Y2 -2.84438 0.00000 0.00000 -0.00019 -0.00016 -2.84454 Z2 2.33417 0.00000 0.00000 -0.00008 -0.00012 2.33405 X3 2.49749 0.00000 0.00000 0.00011 0.00006 2.49755 Y3 -2.79221 0.00000 0.00000 0.00009 0.00009 -2.79212 Z3 2.28356 0.00000 0.00000 0.00031 0.00031 2.28387 X4 0.79191 0.00000 0.00000 -0.00020 -0.00025 0.79165 Y4 -0.43613 0.00000 0.00000 0.00003 0.00004 -0.43609 Z4 3.99919 -0.00001 0.00000 -0.00003 -0.00006 3.99914 X5 -1.66227 -0.00011 0.00000 -0.00018 -0.00017 -1.66244 Y5 1.59040 0.00002 0.00000 0.00008 0.00011 1.59051 Z5 -0.00045 0.00000 0.00000 0.00000 -0.00005 -0.00050 X6 -1.57324 0.00001 0.00000 -0.00002 -0.00002 -1.57326 Y6 2.78018 -0.00002 0.00000 -0.00024 -0.00021 2.77997 Z6 1.69618 0.00001 0.00000 0.00019 0.00014 1.69632 X7 -1.57318 0.00001 0.00000 0.00024 0.00027 -1.57291 Y7 2.77931 -0.00002 0.00000 0.00001 0.00004 2.77935 Z7 -1.69768 -0.00001 0.00000 -0.00001 -0.00006 -1.69774 X8 2.97610 0.00001 0.00000 0.00005 0.00006 2.97616 Y8 1.74261 0.00003 0.00000 0.00003 0.00002 1.74263 Z8 -0.00024 0.00000 0.00000 -0.00002 -0.00001 -0.00025 X9 4.69207 0.00000 0.00000 0.00012 0.00012 4.69219 Y9 0.60386 0.00000 0.00000 0.00013 0.00011 0.60397 Z9 0.00012 0.00000 0.00000 -0.00002 0.00000 0.00013 X10 2.91903 0.00000 0.00000 -0.00008 -0.00005 2.91898 Y10 2.91966 -0.00001 0.00000 -0.00005 -0.00005 2.91960 Z10 -1.69083 0.00000 0.00000 -0.00003 -0.00003 -1.69086 X11 2.91881 0.00000 0.00000 -0.00005 -0.00005 2.91876 Y11 2.92040 -0.00001 0.00000 -0.00002 -0.00002 2.92038 Z11 1.68983 -0.00001 0.00000 -0.00002 -0.00002 1.68982 X12 0.78414 -0.00001 0.00000 -0.00002 -0.00001 0.78413 Y12 -1.65212 0.00001 0.00000 -0.00004 -0.00003 -1.65215 Z12 -2.33414 0.00000 0.00000 0.00003 0.00001 -2.33413 X13 0.79220 0.00000 0.00000 -0.00026 -0.00022 0.79198 Y13 -0.43777 0.00000 0.00000 -0.00002 -0.00001 -0.43778 Z13 -3.99900 0.00001 0.00000 0.00008 0.00005 -3.99895 X14 2.49779 0.00000 0.00000 0.00006 0.00006 2.49785 Y14 -2.79305 0.00000 0.00000 0.00005 0.00005 -2.79300 Z14 -2.28229 0.00000 0.00000 -0.00027 -0.00027 -2.28256 X15 -0.88945 0.00000 0.00000 0.00010 0.00010 -0.88935 Y15 -2.84542 0.00000 0.00000 -0.00021 -0.00018 -2.84560 Z15 -2.33312 0.00000 0.00000 0.00016 0.00012 -2.33300 X16 0.72847 0.00006 0.00000 0.00014 0.00014 0.72861 Y16 -0.00395 -0.00004 0.00000 -0.00013 -0.00012 -0.00406 Z16 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 X17 -3.66449 0.00000 0.00000 -0.00005 -0.00005 -3.66455 Y17 -0.10014 0.00005 0.00000 0.00020 0.00024 -0.09990 Z17 -0.00005 0.00000 0.00000 -0.00031 -0.00038 -0.00043 X18 -5.25820 0.00003 0.00000 -0.00006 -0.00006 -5.25827 Y18 0.79593 -0.00002 0.00000 0.00003 0.00009 0.79602 Z18 0.00015 0.00000 0.00000 0.00046 0.00037 0.00052 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.735616D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 10 minutes 8.8 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 13:46:35 2013.