Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66561/Gau-3153.inp -scrdir=/home/scan-user-1/run/66561/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3154. 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 21-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2968485.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; ------------------------- (NMe3CH2OH)+ freq FINAL 2 ------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.87978 0.84157 -0.0011 H -0.83267 1.47194 0.89618 H -0.83241 1.46982 -0.89985 C 0.41493 -0.87244 1.2365 H -0.47069 -1.50392 1.23685 H 1.32174 -1.47627 1.21003 H 0.41919 -0.22851 2.11651 C 1.57486 0.92225 -0.00115 H 2.48297 0.31973 -0.00022 H 1.54461 1.54404 -0.8965 H 1.54444 1.54652 0.89247 C 0.41494 -0.87558 -1.23424 H -0.47051 -1.50728 -1.23288 H 0.41888 -0.23387 -2.11588 H 1.32192 -1.4791 -1.2064 N 0.38557 -0.00214 0.00003 O -1.9392 -0.053 -0.00023 H -2.78257 0.42106 0.00126 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 -0.879780 0.841574 -0.001096 2 1 0 -0.832665 1.471943 0.896176 3 1 0 -0.832405 1.469821 -0.899850 4 6 0 0.414931 -0.872444 1.236495 5 1 0 -0.470689 -1.503918 1.236854 6 1 0 1.321741 -1.476266 1.210033 7 1 0 0.419192 -0.228505 2.116509 8 6 0 1.574862 0.922250 -0.001148 9 1 0 2.482968 0.319729 -0.000221 10 1 0 1.544605 1.544037 -0.896500 11 1 0 1.544441 1.546518 0.892473 12 6 0 0.414943 -0.875579 -1.234240 13 1 0 -0.470514 -1.507282 -1.232879 14 1 0 0.418875 -0.233865 -2.115881 15 1 0 1.321916 -1.479096 -1.206403 16 7 0 0.385568 -0.002142 0.000031 17 8 0 -1.939200 -0.052998 -0.000232 18 1 0 -2.782570 0.421061 0.001255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097580 0.000000 3 H 1.097587 1.796027 0.000000 4 C 2.479066 2.677399 3.406761 0.000000 5 H 2.683507 3.017091 3.679601 1.087696 0.000000 6 H 3.418466 3.664957 4.215611 1.089773 1.792844 7 H 2.704930 2.438828 3.680928 1.090459 1.786718 8 C 2.455967 2.627459 2.627248 2.469439 3.406350 9 H 3.402998 3.622782 3.622671 2.688405 3.685123 10 H 2.678217 2.978304 2.378171 3.415437 4.231151 11 H 2.678107 2.378278 2.977869 2.691751 3.672126 12 C 2.479025 3.406766 2.677423 2.470737 2.699159 13 H 2.683638 3.679648 3.017452 2.699044 2.469735 14 H 2.704698 3.680845 2.438643 3.412656 3.693940 15 H 3.418441 4.215648 3.664858 2.675518 3.030438 16 N 1.520843 2.111893 2.111852 1.512326 2.125615 17 O 1.386590 2.086483 2.086453 2.782610 2.406673 18 H 1.948704 2.389009 2.390613 3.663739 3.252237 6 7 8 9 10 6 H 0.000000 7 H 1.786953 0.000000 8 C 2.698872 2.672879 0.000000 9 H 2.457389 3.006705 1.089811 0.000000 10 H 3.689089 3.672422 1.090500 1.784032 0.000000 11 H 3.047567 2.432109 1.090502 1.784025 1.788975 12 C 2.675365 3.412659 2.469437 2.688548 2.691607 13 H 3.030010 3.693947 3.406369 3.685169 3.672112 14 H 3.663391 4.232393 2.673014 3.007152 2.432097 15 H 2.416438 3.663418 2.698719 2.457374 3.047124 16 N 2.124516 2.128814 1.506294 2.121954 2.130212 17 O 3.758214 3.173863 3.646881 4.437848 3.935824 18 H 4.680423 3.891981 4.386161 5.266513 4.559768 11 12 13 14 15 11 H 0.000000 12 C 3.415440 0.000000 13 H 4.231177 1.087697 0.000000 14 H 3.672446 1.090460 1.786700 0.000000 15 H 3.689057 1.089774 1.792847 1.786962 0.000000 16 N 2.130208 1.512343 2.125650 2.128823 2.124529 17 O 3.935877 2.782338 2.406533 3.173200 3.758122 18 H 4.558941 3.664944 3.253797 3.893641 4.681436 16 17 18 16 N 0.000000 17 O 2.325324 0.000000 18 H 3.196279 0.967475 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879780 0.841574 -0.001096 2 1 0 -0.832665 1.471943 0.896176 3 1 0 -0.832405 1.469821 -0.899850 4 6 0 0.414931 -0.872444 1.236495 5 1 0 -0.470689 -1.503918 1.236854 6 1 0 1.321741 -1.476266 1.210033 7 1 0 0.419192 -0.228505 2.116509 8 6 0 1.574862 0.922250 -0.001148 9 1 0 2.482968 0.319729 -0.000221 10 1 0 1.544605 1.544037 -0.896500 11 1 0 1.544441 1.546518 0.892473 12 6 0 0.414943 -0.875579 -1.234240 13 1 0 -0.470514 -1.507282 -1.232879 14 1 0 0.418875 -0.233865 -2.115881 15 1 0 1.321916 -1.479096 -1.206403 16 7 0 0.385568 -0.002142 0.000031 17 8 0 -1.939200 -0.052998 -0.000232 18 1 0 -2.782570 0.421060 0.001255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728245 2.7358199 2.7254704 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 286.0160672040 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=66092552. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393200162 A.U. after 13 cycles Convg = 0.3451D-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 1.47D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.59D+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 1.88D-05. 17 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 9.89D-12 4.46D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 5.30D-15 1.11D-08. Inverted reduced A of dimension 290 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 -- -19.34187 -14.64140 -10.46949 -10.41283 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17382 -0.92218 -0.91703 Alpha occ. eigenvalues -- -0.90691 -0.79694 -0.73183 -0.69966 -0.69919 Alpha occ. eigenvalues -- -0.66105 -0.63913 -0.60273 -0.58960 -0.58424 Alpha occ. eigenvalues -- -0.57459 -0.57120 -0.57100 -0.54091 -0.46625 Alpha virt. eigenvalues -- -0.11992 -0.09178 -0.06444 -0.06435 -0.05991 Alpha virt. eigenvalues -- -0.04482 -0.02451 -0.01988 -0.01407 -0.00487 Alpha virt. eigenvalues -- -0.00463 0.00332 0.01523 0.02201 0.04012 Alpha virt. eigenvalues -- 0.05269 0.06485 0.29046 0.29927 0.30280 Alpha virt. eigenvalues -- 0.32444 0.33193 0.37564 0.42040 0.42697 Alpha virt. eigenvalues -- 0.47075 0.52044 0.55408 0.55668 0.58000 Alpha virt. eigenvalues -- 0.62185 0.62455 0.63979 0.67183 0.67416 Alpha virt. eigenvalues -- 0.69176 0.70034 0.71258 0.72186 0.72903 Alpha virt. eigenvalues -- 0.73569 0.74558 0.75329 0.78062 0.78481 Alpha virt. eigenvalues -- 0.84817 0.89314 1.00390 1.04524 1.13611 Alpha virt. eigenvalues -- 1.16080 1.24949 1.28001 1.29337 1.31140 Alpha virt. eigenvalues -- 1.31224 1.41961 1.44995 1.56016 1.62154 Alpha virt. eigenvalues -- 1.62386 1.63665 1.64522 1.65706 1.67040 Alpha virt. eigenvalues -- 1.68235 1.70869 1.76672 1.79027 1.82915 Alpha virt. eigenvalues -- 1.82939 1.84634 1.86857 1.86994 1.88239 Alpha virt. eigenvalues -- 1.91260 1.92000 1.92633 1.92966 1.93546 Alpha virt. eigenvalues -- 1.97075 2.09942 2.11731 2.15806 2.21479 Alpha virt. eigenvalues -- 2.23411 2.23951 2.35187 2.37438 2.40697 Alpha virt. eigenvalues -- 2.43392 2.45097 2.46879 2.46972 2.47502 Alpha virt. eigenvalues -- 2.49902 2.50758 2.54053 2.63346 2.67350 Alpha virt. eigenvalues -- 2.68976 2.70137 2.71340 2.74391 2.74597 Alpha virt. eigenvalues -- 2.75409 2.83451 2.98217 3.04608 3.05591 Alpha virt. eigenvalues -- 3.07434 3.21439 3.22082 3.23064 3.24397 Alpha virt. eigenvalues -- 3.24907 3.28042 3.31203 3.32490 3.83843 Alpha virt. eigenvalues -- 4.00474 4.32683 4.33574 4.34319 4.34541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.702934 0.385490 0.385530 -0.038956 -0.005744 0.003905 2 H 0.385490 0.577947 -0.046768 -0.007952 -0.000190 -0.000082 3 H 0.385530 -0.046768 0.577966 0.005107 0.000273 -0.000135 4 C -0.038956 -0.007952 0.005107 4.939350 0.390773 0.390346 5 H -0.005744 -0.000190 0.000273 0.390773 0.467773 -0.021792 6 H 0.003905 -0.000082 -0.000135 0.390346 -0.021792 0.505839 7 H -0.002217 0.004104 -0.000080 0.387631 -0.021471 -0.024493 8 C -0.041662 -0.001175 -0.001164 -0.042115 0.003522 -0.003235 9 H 0.003576 -0.000104 -0.000104 -0.003019 0.000018 0.003158 10 H -0.003425 -0.000774 0.004547 0.004007 -0.000179 0.000022 11 H -0.003425 0.004545 -0.000775 -0.003435 0.000012 -0.000392 12 C -0.038986 0.005106 -0.007955 -0.046420 -0.002402 -0.003527 13 H -0.005749 0.000272 -0.000188 -0.002400 0.002623 -0.000408 14 H -0.002213 -0.000080 0.004105 0.003830 0.000031 0.000045 15 H 0.003904 -0.000135 -0.000082 -0.003529 -0.000408 0.003255 16 N 0.221513 -0.036454 -0.036541 0.228374 -0.027511 -0.029370 17 O 0.251857 -0.035955 -0.036000 -0.002346 0.010250 0.000195 18 H -0.019186 -0.002124 -0.002074 0.000175 -0.000242 0.000000 7 8 9 10 11 12 1 C -0.002217 -0.041662 0.003576 -0.003425 -0.003425 -0.038986 2 H 0.004104 -0.001175 -0.000104 -0.000774 0.004545 0.005106 3 H -0.000080 -0.001164 -0.000104 0.004547 -0.000775 -0.007955 4 C 0.387631 -0.042115 -0.003019 0.004007 -0.003435 -0.046420 5 H -0.021471 0.003522 0.000018 -0.000179 0.000012 -0.002402 6 H -0.024493 -0.003235 0.003158 0.000022 -0.000392 -0.003527 7 H 0.510622 -0.002969 -0.000420 0.000013 0.003288 0.003830 8 C -0.002969 4.919935 0.392233 0.388989 0.388986 -0.042129 9 H -0.000420 0.392233 0.493753 -0.022774 -0.022775 -0.003018 10 H 0.000013 0.388989 -0.022774 0.502713 -0.023750 -0.003433 11 H 0.003288 0.388986 -0.022775 -0.023750 0.502735 0.004007 12 C 0.003830 -0.042129 -0.003018 -0.003433 0.004007 4.939351 13 H 0.000031 0.003521 0.000018 0.000012 -0.000179 0.390781 14 H -0.000202 -0.002969 -0.000419 0.003288 0.000013 0.387629 15 H 0.000045 -0.003236 0.003160 -0.000392 0.000022 0.390346 16 N -0.029463 0.240348 -0.028194 -0.028874 -0.028873 0.228421 17 O -0.000694 0.002133 -0.000078 0.000007 0.000007 -0.002349 18 H -0.000026 -0.000130 0.000004 -0.000003 -0.000003 0.000174 13 14 15 16 17 18 1 C -0.005749 -0.002213 0.003904 0.221513 0.251857 -0.019186 2 H 0.000272 -0.000080 -0.000135 -0.036454 -0.035955 -0.002124 3 H -0.000188 0.004105 -0.000082 -0.036541 -0.036000 -0.002074 4 C -0.002400 0.003830 -0.003529 0.228374 -0.002346 0.000175 5 H 0.002623 0.000031 -0.000408 -0.027511 0.010250 -0.000242 6 H -0.000408 0.000045 0.003255 -0.029370 0.000195 0.000000 7 H 0.000031 -0.000202 0.000045 -0.029463 -0.000694 -0.000026 8 C 0.003521 -0.002969 -0.003236 0.240348 0.002133 -0.000130 9 H 0.000018 -0.000419 0.003160 -0.028194 -0.000078 0.000004 10 H 0.000012 0.003288 -0.000392 -0.028874 0.000007 -0.000003 11 H -0.000179 0.000013 0.000022 -0.028873 0.000007 -0.000003 12 C 0.390781 0.387629 0.390346 0.228421 -0.002349 0.000174 13 H 0.467740 -0.021467 -0.021794 -0.027498 0.010228 -0.000241 14 H -0.021467 0.510590 -0.024493 -0.029463 -0.000695 -0.000026 15 H -0.021794 -0.024493 0.505852 -0.029370 0.000195 0.000000 16 N -0.027498 -0.029463 -0.029370 6.878270 -0.060041 0.004695 17 O 0.010228 -0.000695 0.000195 -0.060041 8.082733 0.299680 18 H -0.000241 -0.000026 0.000000 0.004695 0.299680 0.356660 Mulliken atomic charges: 1 1 C 0.202853 2 H 0.154329 3 H 0.154340 4 C -0.199422 5 H 0.204664 6 H 0.176667 7 H 0.172471 8 C -0.198881 9 H 0.184985 10 H 0.180006 11 H 0.179991 12 C -0.199426 13 H 0.204696 14 H 0.172495 15 H 0.176660 16 N -0.409971 17 O -0.519126 18 H 0.362667 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.511522 4 C 0.354380 8 C 0.346102 12 C 0.354426 16 N -0.409971 17 O -0.156458 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.662646 2 H -0.023585 3 H -0.023652 4 C 0.175748 5 H 0.079920 6 H 0.049463 7 H 0.044553 8 C 0.186055 9 H 0.057628 10 H 0.049401 11 H 0.049383 12 C 0.175786 13 H 0.079918 14 H 0.044574 15 H 0.049457 16 N -0.391045 17 O -0.608653 18 H 0.342403 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.615409 2 H 0.000000 3 H 0.000000 4 C 0.349684 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.342467 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.349735 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 N -0.391045 17 O -0.266250 18 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 601.2592 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8172 Y= 1.3511 Z= 0.0022 Tot= 1.5790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3908 YY= -30.3464 ZZ= -31.3143 XY= -3.2061 XZ= -0.0083 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2930 YY= -1.6626 ZZ= -2.6305 XY= -3.2061 XZ= -0.0083 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7863 YYY= 0.1107 ZZZ= 0.0044 XYY= -0.8895 XXY= 9.3942 XXZ= 0.0236 XZZ= 0.5601 YZZ= -1.1647 YYZ= -0.0023 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4603 YYYY= -186.6714 ZZZZ= -177.3025 XXXY= -21.9831 XXXZ= -0.0742 YYYX= -0.4485 YYYZ= 0.0244 ZZZX= -0.0029 ZZZY= -0.0111 XXYY= -77.1595 XXZZ= -90.6080 YYZZ= -56.1606 XXYZ= -0.0031 YYXZ= -0.0042 ZZXY= -0.5503 N-N= 2.860160672040D+02 E-N=-1.234244972697D+03 KE= 2.866391043960D+02 Exact polarizability: 54.372 -0.342 50.349 -0.005 0.000 49.261 Approx polarizability: 71.428 0.234 69.238 -0.007 0.000 66.410 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 --- -105.4081 -22.4706 -13.5211 -7.9908 -0.0009 0.0007 Low frequencies --- 0.0011 120.7128 209.8486 ****** 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 -- -105.3937 120.6697 209.8160 Red. masses -- 1.1517 1.6036 1.3337 Frc consts -- 0.0075 0.0138 0.0346 IR Inten -- 149.5244 0.0053 0.3162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 2 1 -0.05 -0.02 0.01 0.06 0.18 -0.24 0.04 0.10 -0.14 3 1 0.05 0.02 0.01 -0.06 -0.18 -0.24 -0.04 -0.10 -0.14 4 6 0.01 0.00 0.01 -0.07 0.00 -0.03 -0.06 -0.01 -0.03 5 1 0.00 0.02 0.02 0.06 -0.18 -0.20 -0.21 0.19 0.06 6 1 0.00 -0.01 0.00 0.06 0.19 0.13 -0.21 -0.23 -0.14 7 1 0.04 0.00 0.01 -0.37 -0.01 -0.03 0.19 -0.02 -0.03 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 0.00 -0.02 0.02 -0.06 0.18 -0.20 0.21 -0.19 0.06 14 1 -0.04 0.00 0.01 0.37 0.01 -0.03 -0.19 0.02 -0.03 15 1 0.00 0.01 0.00 -0.06 -0.19 0.14 0.21 0.23 -0.14 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 -- 263.9701 266.1850 290.2350 Red. masses -- 1.1014 1.0372 2.6464 Frc consts -- 0.0452 0.0433 0.1313 IR Inten -- 1.2018 0.6266 3.1214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.04 0.01 -0.02 0.00 2 1 -0.04 -0.01 0.00 0.00 -0.05 0.07 0.09 -0.02 0.00 3 1 -0.04 -0.01 0.00 0.00 0.05 0.07 0.09 -0.02 0.00 4 6 -0.01 0.03 0.01 0.02 -0.01 -0.01 0.12 -0.11 -0.04 5 1 -0.22 0.32 0.21 0.15 -0.19 -0.12 0.05 -0.02 0.07 6 1 -0.21 -0.26 -0.16 0.14 0.18 0.10 0.04 -0.22 -0.23 7 1 0.39 0.05 -0.01 -0.23 -0.02 0.00 0.35 -0.17 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 -0.22 0.32 -0.21 -0.15 0.19 -0.12 0.05 -0.02 -0.07 14 1 0.39 0.05 0.01 0.23 0.02 0.00 0.35 -0.17 0.00 15 1 -0.22 -0.26 0.16 -0.14 -0.18 0.10 0.04 -0.22 0.23 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 0.32 0.00 7 8 9 A A A Frequencies -- 363.1514 389.2336 440.3137 Red. masses -- 2.2430 2.9066 2.5046 Frc consts -- 0.1743 0.2594 0.2861 IR Inten -- 0.0982 4.3957 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 -0.10 -0.05 0.00 0.14 -0.08 0.00 2 1 -0.05 0.20 -0.30 -0.07 -0.06 0.00 0.19 -0.07 0.00 3 1 0.05 -0.20 -0.29 -0.07 -0.06 0.00 0.18 -0.07 0.01 4 6 0.17 0.00 0.00 0.13 0.10 0.09 -0.04 0.04 0.16 5 1 0.24 -0.09 0.12 0.19 0.01 0.28 -0.07 0.08 0.26 6 1 0.23 0.08 -0.13 0.19 0.19 0.11 -0.05 0.01 0.35 7 1 0.24 -0.01 0.01 0.15 0.24 -0.01 -0.07 0.26 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 0.09 0.12 0.19 0.01 -0.28 -0.07 0.08 -0.26 14 1 -0.24 0.01 0.01 0.15 0.24 0.01 -0.07 0.25 -0.01 15 1 -0.23 -0.08 -0.13 0.19 0.19 -0.11 -0.05 0.01 -0.35 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 -- 448.6222 552.8242 738.1721 Red. masses -- 2.2820 3.4373 3.6948 Frc consts -- 0.2706 0.6189 1.1862 IR Inten -- 0.0050 14.4779 11.5984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 -0.17 0.00 -0.17 0.22 0.00 2 1 0.10 -0.24 0.26 0.00 -0.18 0.00 -0.20 0.20 0.01 3 1 -0.10 0.24 0.26 0.00 -0.18 0.00 -0.20 0.20 -0.02 4 6 0.00 0.15 -0.09 -0.06 -0.01 0.01 0.01 -0.15 0.22 5 1 0.00 0.16 0.03 -0.16 0.12 -0.19 0.01 -0.16 0.20 6 1 0.00 0.15 0.02 -0.15 -0.14 0.24 0.03 -0.13 0.18 7 1 0.01 0.28 -0.18 -0.21 0.00 0.01 0.02 -0.14 0.22 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 0.00 -0.16 0.03 -0.16 0.12 0.19 0.01 -0.16 -0.20 14 1 -0.01 -0.29 -0.18 -0.21 0.00 -0.01 0.02 -0.14 -0.22 15 1 0.00 -0.15 0.02 -0.15 -0.14 -0.24 0.03 -0.13 -0.17 16 7 0.00 0.00 -0.15 0.19 -0.01 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.02 -0.21 -0.01 0.00 0.03 0.01 0.00 18 1 0.00 0.00 0.07 -0.05 0.28 0.00 -0.17 -0.34 0.00 13 14 15 A A A Frequencies -- 885.2838 925.0909 974.7027 Red. masses -- 2.6006 2.8227 2.4652 Frc consts -- 1.2008 1.4233 1.3799 IR Inten -- 66.2714 19.0683 6.6571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.14 0.00 0.00 0.00 -0.08 -0.04 0.02 0.00 2 1 0.09 -0.09 -0.03 0.23 -0.30 0.11 0.05 0.00 0.01 3 1 0.09 -0.09 0.03 -0.23 0.30 0.11 0.05 0.00 -0.01 4 6 -0.04 -0.03 0.08 0.00 -0.14 0.15 -0.05 0.01 -0.10 5 1 0.07 -0.19 0.17 -0.02 -0.11 0.24 0.07 -0.16 0.35 6 1 0.06 0.13 -0.26 0.04 -0.09 0.21 0.06 0.18 -0.08 7 1 0.10 -0.14 0.15 0.01 0.11 -0.04 0.11 0.24 -0.27 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 0.15 0.15 -0.05 0.01 0.10 13 1 0.07 -0.19 -0.17 0.02 0.11 0.24 0.07 -0.16 -0.34 14 1 0.10 -0.14 -0.15 -0.01 -0.11 -0.04 0.11 0.24 0.27 15 1 0.06 0.14 0.26 -0.04 0.09 0.21 0.06 0.18 0.08 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 -- 1067.7551 1078.2928 1116.7603 Red. masses -- 1.2547 1.1944 1.5246 Frc consts -- 0.8428 0.8182 1.1202 IR Inten -- 1.7177 0.1957 39.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.02 -0.08 -0.07 0.00 2 1 -0.15 0.36 -0.14 -0.03 0.07 -0.03 0.04 -0.08 0.00 3 1 0.16 -0.36 -0.14 0.03 -0.07 -0.03 0.04 -0.08 0.00 4 6 0.06 -0.03 -0.01 -0.03 -0.06 -0.04 0.04 -0.02 -0.03 5 1 -0.10 0.18 -0.09 0.00 -0.09 0.35 -0.06 0.11 -0.03 6 1 -0.04 -0.20 0.33 0.08 0.09 0.15 -0.03 -0.14 0.23 7 1 -0.14 0.13 -0.13 0.06 0.30 -0.30 -0.10 0.11 -0.12 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 0.10 -0.18 -0.09 0.00 0.10 0.35 -0.06 0.11 0.03 14 1 0.14 -0.13 -0.13 -0.06 -0.30 -0.30 -0.10 0.11 0.12 15 1 0.04 0.20 0.33 -0.08 -0.09 0.15 -0.04 -0.14 -0.23 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 -- 1170.6829 1173.8196 1213.4848 Red. masses -- 1.3812 3.1261 1.1872 Frc consts -- 1.1153 2.5378 1.0300 IR Inten -- 2.5110 40.6477 51.4223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.23 0.23 0.00 -0.03 0.03 0.00 2 1 0.02 0.34 -0.12 0.34 0.22 -0.01 -0.26 0.06 0.00 3 1 -0.02 -0.33 -0.12 0.34 0.22 0.01 -0.25 0.06 0.00 4 6 -0.08 0.00 0.01 0.02 -0.04 -0.03 0.00 -0.06 -0.03 5 1 0.09 -0.24 0.21 -0.06 0.07 0.07 -0.04 0.01 0.17 6 1 0.06 0.23 -0.27 0.03 -0.03 0.17 0.05 0.00 0.18 7 1 0.17 -0.03 0.03 -0.04 0.16 -0.18 0.00 0.19 -0.21 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 0.19 0.00 -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 -0.09 0.24 0.21 -0.06 0.07 -0.07 -0.04 0.01 -0.16 14 1 -0.17 0.03 0.03 -0.04 0.16 0.18 0.00 0.19 0.21 15 1 -0.06 -0.23 -0.27 0.04 -0.03 -0.17 0.05 0.00 -0.18 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 -- 1242.9395 1289.0481 1309.0309 Red. masses -- 1.3366 1.9471 2.0032 Frc consts -- 1.2166 1.9063 2.0224 IR Inten -- 1.3905 29.4713 13.8260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 -0.06 0.00 -0.04 0.07 0.00 2 1 0.52 0.24 -0.11 0.04 -0.07 0.00 -0.05 0.02 0.04 3 1 -0.52 -0.24 -0.11 0.04 -0.07 0.00 -0.05 0.02 -0.04 4 6 0.02 0.01 0.04 -0.09 -0.06 -0.01 -0.06 0.07 0.01 5 1 0.00 0.05 -0.15 0.01 -0.20 0.29 0.14 -0.21 -0.03 6 1 -0.03 -0.06 -0.05 0.14 0.29 -0.05 -0.04 0.11 -0.25 7 1 -0.04 -0.08 0.11 0.24 0.17 -0.18 0.17 -0.17 0.19 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 0.28 -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 0.00 -0.05 -0.15 0.01 -0.20 -0.29 0.14 -0.21 0.03 14 1 0.04 0.08 0.11 0.24 0.17 0.18 0.17 -0.17 -0.19 15 1 0.03 0.06 -0.05 0.14 0.29 0.05 -0.04 0.11 0.25 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 -- 1335.1168 1446.6252 1452.6800 Red. masses -- 1.4839 1.1390 1.1498 Frc consts -- 1.5584 1.4043 1.4296 IR Inten -- 3.8313 6.7624 6.1794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 0.01 0.00 2 1 0.59 -0.08 0.00 -0.03 0.01 0.00 0.15 -0.04 0.02 3 1 -0.59 0.08 -0.01 0.03 -0.01 0.00 0.15 -0.04 -0.02 4 6 0.00 -0.01 -0.06 0.00 0.05 -0.05 0.00 -0.02 0.03 5 1 -0.03 0.04 0.13 0.18 -0.21 0.34 -0.07 0.08 -0.17 6 1 0.03 0.02 0.16 -0.17 -0.23 0.31 0.05 0.07 -0.16 7 1 0.00 0.04 -0.09 -0.02 -0.30 0.21 -0.01 0.14 -0.09 8 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.07 -0.06 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 0.03 -0.04 0.13 -0.18 0.21 0.33 -0.07 0.09 0.17 14 1 0.00 -0.04 -0.09 0.02 0.30 0.20 -0.01 0.14 0.09 15 1 -0.03 -0.02 0.16 0.17 0.23 0.30 0.05 0.07 0.16 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 -- 1456.5725 1481.5525 1496.2191 Red. masses -- 1.2155 1.0451 1.0452 Frc consts -- 1.5194 1.3516 1.3786 IR Inten -- 2.2693 0.0000 3.7188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 2 1 0.49 -0.11 0.06 0.00 0.00 0.00 -0.03 -0.04 0.04 3 1 0.49 -0.11 -0.06 0.00 0.00 0.00 -0.03 -0.04 -0.04 4 6 -0.01 0.02 -0.04 -0.02 -0.02 -0.02 -0.02 0.01 0.01 5 1 0.09 -0.12 0.22 -0.13 0.15 -0.08 0.08 -0.12 -0.21 6 1 -0.08 -0.11 0.25 0.18 0.27 0.30 -0.04 -0.04 0.08 7 1 0.04 -0.18 0.11 0.30 -0.19 0.12 0.21 0.09 -0.06 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 0.01 0.06 0.05 0.23 -0.06 -0.03 -0.14 0.43 0.31 11 1 0.01 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 0.09 -0.12 -0.22 0.13 -0.15 -0.08 0.08 -0.12 0.21 14 1 0.04 -0.18 -0.11 -0.30 0.19 0.11 0.21 0.09 0.06 15 1 -0.08 -0.11 -0.26 -0.18 -0.27 0.30 -0.04 -0.04 -0.08 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 -- 1500.0531 1508.4983 1513.7010 Red. masses -- 1.0394 1.0761 1.1991 Frc consts -- 1.3780 1.4427 1.6187 IR Inten -- 0.4468 22.5599 17.0402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.09 -0.01 0.00 2 1 0.01 -0.01 0.00 0.12 -0.13 0.09 0.35 0.08 -0.07 3 1 -0.01 0.01 0.00 0.12 -0.13 -0.09 0.35 0.08 0.07 4 6 -0.03 0.01 0.02 -0.01 -0.03 0.00 0.00 -0.02 0.05 5 1 0.16 -0.24 -0.35 -0.22 0.28 -0.18 0.01 -0.03 -0.16 6 1 -0.08 -0.10 0.21 0.24 0.35 0.14 -0.03 -0.05 -0.31 7 1 0.40 0.13 -0.08 0.23 -0.10 0.07 -0.10 0.28 -0.18 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 -0.21 -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 -0.16 0.24 -0.35 -0.22 0.28 0.18 0.01 -0.04 0.16 14 1 -0.40 -0.13 -0.08 0.23 -0.10 -0.07 -0.10 0.28 0.18 15 1 0.09 0.10 0.21 0.24 0.35 -0.14 -0.03 -0.05 0.31 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 -- 1517.7025 1536.3730 1551.6757 Red. masses -- 1.0539 1.0578 1.0934 Frc consts -- 1.4302 1.4711 1.5511 IR Inten -- 35.4788 52.3011 13.8128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.03 0.00 -0.03 -0.07 0.00 2 1 -0.07 0.01 0.00 -0.01 0.13 -0.10 0.08 0.51 -0.39 3 1 0.07 -0.01 0.00 -0.01 0.13 0.10 0.08 0.51 0.39 4 6 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 5 1 -0.14 0.18 0.06 0.13 -0.19 -0.30 -0.07 0.09 0.06 6 1 0.14 0.19 0.08 -0.07 -0.10 0.25 0.07 0.11 0.04 7 1 0.02 -0.17 0.11 0.36 0.09 -0.06 0.01 -0.12 0.07 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 0.14 -0.18 0.06 0.13 -0.19 0.30 -0.07 0.09 -0.06 14 1 -0.02 0.17 0.11 0.36 0.09 0.06 0.01 -0.12 -0.07 15 1 -0.14 -0.19 0.08 -0.07 -0.10 -0.25 0.07 0.11 -0.05 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 -- 3030.9302 3086.8090 3088.4804 Red. masses -- 1.0543 1.1119 1.0311 Frc consts -- 5.7065 6.2419 5.7948 IR Inten -- 19.7216 12.0348 0.8792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 2 1 0.03 0.39 0.59 0.02 0.39 0.57 0.00 -0.02 -0.02 3 1 0.03 0.39 -0.59 -0.02 -0.39 0.57 0.00 -0.02 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.01 0.01 0.00 0.05 0.03 0.00 -0.07 -0.05 0.00 6 1 -0.01 0.01 0.00 -0.05 0.04 0.00 0.09 -0.06 0.00 7 1 0.00 -0.01 -0.01 0.00 -0.06 -0.07 0.00 0.08 0.10 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 0.30 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 0.01 0.01 0.00 -0.05 -0.03 0.00 -0.07 -0.05 0.00 14 1 0.00 -0.01 0.01 0.00 0.06 -0.07 0.00 0.08 -0.10 15 1 -0.01 0.01 0.00 0.05 -0.03 0.01 0.09 -0.06 0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.4273 3099.2220 3186.2718 Red. masses -- 1.0330 1.0327 1.1090 Frc consts -- 5.8281 5.8443 6.6333 IR Inten -- 3.7856 1.6889 0.1123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.06 0.09 0.00 -0.02 -0.03 0.00 0.01 0.01 3 1 0.00 -0.06 0.09 0.00 -0.02 0.03 0.00 -0.01 0.01 4 6 -0.01 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.02 0.02 5 1 -0.27 -0.19 0.00 0.26 0.19 0.00 -0.03 -0.01 0.00 6 1 0.35 -0.23 -0.02 -0.33 0.22 0.02 0.20 -0.13 -0.01 7 1 0.00 0.27 0.35 0.00 -0.27 -0.36 0.00 -0.14 -0.18 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.08 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 0.27 0.19 0.00 0.26 0.19 0.00 0.03 0.01 0.00 14 1 0.00 -0.27 0.35 0.00 -0.27 0.36 0.00 0.13 -0.18 15 1 -0.35 0.23 -0.02 -0.33 0.22 -0.02 -0.20 0.13 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3189.8080 3190.0555 3194.1796 Red. masses -- 1.1087 1.1090 1.1081 Frc consts -- 6.6464 6.6496 6.6610 IR Inten -- 1.2897 0.2507 0.8268 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 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 3 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 0.03 -0.04 -0.03 0.02 -0.04 -0.02 -0.02 0.04 0.02 5 1 0.04 0.02 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 6 1 -0.36 0.23 0.01 -0.30 0.19 0.01 0.29 -0.19 -0.01 7 1 0.01 0.27 0.36 0.00 0.21 0.28 0.00 -0.21 -0.28 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 0.49 -0.33 0.00 0.50 -0.34 0.00 10 1 0.01 -0.19 0.27 0.00 -0.14 0.22 0.01 -0.15 0.23 11 1 -0.01 0.19 0.27 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 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 14 1 -0.01 -0.27 0.36 0.00 0.22 -0.29 0.00 -0.21 0.28 15 1 0.36 -0.23 0.01 -0.30 0.19 -0.01 0.29 -0.19 0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3214.4523 3217.9567 3827.2762 Red. masses -- 1.1083 1.1078 1.0672 Frc consts -- 6.7469 6.7586 9.2103 IR Inten -- 0.0018 1.2360 140.9393 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 6 -0.06 -0.03 -0.01 -0.06 -0.03 -0.01 0.00 0.00 0.00 5 1 0.51 0.36 0.01 0.51 0.36 0.00 0.00 0.00 0.00 6 1 0.22 -0.15 -0.01 0.23 -0.16 -0.01 0.00 0.00 0.00 7 1 -0.01 0.12 0.16 -0.01 0.11 0.14 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 -0.51 -0.36 0.01 0.50 0.36 -0.01 0.00 0.00 0.00 14 1 0.01 -0.12 0.16 -0.01 0.11 -0.14 0.00 0.00 0.00 15 1 -0.22 0.15 -0.01 0.23 -0.16 0.01 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 -- 394.66662 659.67106 662.17604 X 0.99995 -0.00966 -0.00006 Y 0.00966 0.99995 0.00060 Z 0.00005 -0.00060 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21946 0.13130 0.13080 Rotational constants (GHZ): 4.57282 2.73582 2.72547 1 imaginary frequencies ignored. Zero-point vibrational energy 441103.4 (Joules/Mol) 105.42623 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.62 301.88 379.79 382.98 417.58 (Kelvin) 522.49 560.02 633.51 645.47 795.39 1062.06 1273.72 1331.00 1402.38 1536.26 1551.42 1606.77 1684.35 1688.86 1745.93 1788.31 1854.65 1883.40 1920.93 2081.37 2090.08 2095.68 2131.62 2152.72 2158.24 2170.39 2177.88 2183.63 2210.50 2232.51 4360.83 4441.22 4443.63 4452.19 4459.08 4584.33 4589.42 4589.77 4595.71 4624.87 4629.92 5506.59 Zero-point correction= 0.168007 (Hartree/Particle) Thermal correction to Energy= 0.175316 Thermal correction to Enthalpy= 0.176260 Thermal correction to Gibbs Free Energy= 0.137579 Sum of electronic and zero-point Energies= -289.225193 Sum of electronic and thermal Energies= -289.217884 Sum of electronic and thermal Enthalpies= -289.216940 Sum of electronic and thermal Free Energies= -289.255621 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.012 26.923 81.410 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.647 Vibrational 108.235 20.961 15.356 Vibration 1 0.609 1.932 3.090 Vibration 2 0.642 1.826 2.045 Vibration 3 0.671 1.739 1.635 Vibration 4 0.672 1.735 1.621 Vibration 5 0.686 1.692 1.473 Vibration 6 0.737 1.548 1.109 Vibration 7 0.757 1.493 1.003 Vibration 8 0.800 1.382 0.826 Vibration 9 0.808 1.364 0.800 Vibration 10 0.908 1.134 0.538 Q Log10(Q) Ln(Q) Total Bot 0.522377D-63 -63.282016 -145.712227 Total V=0 0.990506D+14 13.995857 32.226652 Vib (Bot) 0.104565D-75 -75.980612 -174.951824 Vib (Bot) 1 0.169326D+01 0.228725 0.526658 Vib (Bot) 2 0.946691D+00 -0.023792 -0.054782 Vib (Bot) 3 0.734364D+00 -0.134089 -0.308751 Vib (Bot) 4 0.727446D+00 -0.138199 -0.318216 Vib (Bot) 5 0.658807D+00 -0.181242 -0.417325 Vib (Bot) 6 0.503660D+00 -0.297862 -0.685853 Vib (Bot) 7 0.461496D+00 -0.335833 -0.773283 Vib (Bot) 8 0.392511D+00 -0.406148 -0.935191 Vib (Bot) 9 0.382680D+00 -0.417164 -0.960555 Vib (Bot) 10 0.283104D+00 -0.548054 -1.261941 Vib (V=0) 0.198272D+02 1.297261 2.987054 Vib (V=0) 1 0.226554D+01 0.355172 0.817815 Vib (V=0) 2 0.157062D+01 0.196071 0.451470 Vib (V=0) 3 0.138842D+01 0.142521 0.328167 Vib (V=0) 4 0.138271D+01 0.140731 0.324046 Vib (V=0) 5 0.132706D+01 0.122890 0.282965 Vib (V=0) 6 0.120970D+01 0.082678 0.190372 Vib (V=0) 7 0.118042D+01 0.072038 0.165874 Vib (V=0) 8 0.113566D+01 0.055249 0.127215 Vib (V=0) 9 0.112964D+01 0.052939 0.121897 Vib (V=0) 10 0.107459D+01 0.031241 0.071935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148632D+06 5.172112 11.909228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000090 0.000011565 0.000001210 2 1 -0.000001383 -0.000005238 0.000001255 3 1 -0.000000513 -0.000005992 -0.000002710 4 6 0.000001919 0.000006199 -0.000007610 5 1 0.000002076 0.000000828 -0.000000071 6 1 0.000002514 -0.000000258 0.000002639 7 1 0.000000307 -0.000001490 0.000001746 8 6 -0.000002598 -0.000001748 0.000000470 9 1 0.000002057 0.000003274 -0.000000118 10 1 -0.000002702 0.000001014 -0.000001124 11 1 -0.000002776 0.000001069 0.000000516 12 6 0.000001518 0.000006742 0.000006777 13 1 0.000002152 0.000000400 0.000000529 14 1 0.000000744 -0.000002436 -0.000001002 15 1 0.000002476 -0.000000838 -0.000002246 16 7 -0.000005363 -0.000002101 0.000000623 17 8 0.000008031 -0.000011925 -0.000002538 18 1 -0.000008368 0.000000934 0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011925 RMS 0.000003886 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 --- -0.00065 0.00085 0.00284 0.00288 0.00390 Eigenvalues --- 0.00923 0.01125 0.01581 0.01704 0.01705 Eigenvalues --- 0.04154 0.05346 0.06265 0.06373 0.06630 Eigenvalues --- 0.06774 0.06798 0.07172 0.07789 0.07887 Eigenvalues --- 0.10762 0.10975 0.11078 0.11514 0.11998 Eigenvalues --- 0.12360 0.13723 0.13960 0.19493 0.19756 Eigenvalues --- 0.22178 0.28346 0.40818 0.42373 0.43491 Eigenvalues --- 0.57708 0.62489 0.65701 0.67260 0.77699 Eigenvalues --- 0.80892 0.81663 0.87834 0.90994 0.91063 Eigenvalues --- 0.93309 0.94330 1.11868 Eigenvalue 1 is -6.46D-04 should be greater than 0.000000 Eigenvector: Z18 Z17 X3 X2 Z1 1 0.93169 -0.27349 0.10698 -0.10694 -0.07376 X5 X13 X6 X15 Y2 1 -0.05179 0.05152 -0.05128 0.05096 -0.04844 Angle between quadratic step and forces= 84.18 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000004 -0.000136 0.000000 -0.000048 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.66254 0.00000 0.00000 0.00001 0.00001 -1.66253 Y1 1.59034 0.00001 0.00000 0.00003 0.00004 1.59038 Z1 -0.00207 0.00000 0.00000 -0.00025 -0.00047 -0.00254 X2 -1.57351 0.00000 0.00000 -0.00039 -0.00047 -1.57398 Y2 2.78157 -0.00001 0.00000 -0.00021 -0.00021 2.78136 Z2 1.69353 0.00000 0.00000 -0.00008 -0.00029 1.69324 X3 -1.57302 0.00000 0.00000 0.00042 0.00051 -1.57251 Y3 2.77756 -0.00001 0.00000 0.00016 0.00016 2.77772 Z3 -1.70047 0.00000 0.00000 -0.00014 -0.00036 -1.70083 X4 0.78411 0.00000 0.00000 -0.00009 -0.00020 0.78390 Y4 -1.64868 0.00001 0.00000 0.00006 0.00006 -1.64862 Z4 2.33664 -0.00001 0.00000 0.00000 -0.00010 2.33653 X5 -0.88947 0.00000 0.00000 -0.00014 -0.00025 -0.88972 Y5 -2.84199 0.00000 0.00000 0.00013 0.00014 -2.84186 Z5 2.33732 0.00000 0.00000 -0.00003 -0.00021 2.33710 X6 2.49773 0.00000 0.00000 -0.00014 -0.00025 2.49748 Y6 -2.78974 0.00000 0.00000 -0.00003 -0.00003 -2.78977 Z6 2.28663 0.00000 0.00000 0.00008 0.00007 2.28670 X7 0.79216 0.00000 0.00000 -0.00006 -0.00025 0.79191 Y7 -0.43181 0.00000 0.00000 0.00004 0.00004 -0.43177 Z7 3.99962 0.00000 0.00000 0.00002 -0.00008 3.99954 X8 2.97606 0.00000 0.00000 0.00000 0.00000 2.97606 Y8 1.74280 0.00000 0.00000 -0.00001 -0.00001 1.74279 Z8 -0.00217 0.00000 0.00000 0.00003 0.00004 -0.00213 X9 4.69213 0.00000 0.00000 0.00003 0.00003 4.69216 Y9 0.60420 0.00000 0.00000 0.00003 0.00003 0.60423 Z9 -0.00042 0.00000 0.00000 0.00007 0.00016 -0.00025 X10 2.91888 0.00000 0.00000 0.00000 0.00009 2.91897 Y10 2.91781 0.00000 0.00000 -0.00003 -0.00002 2.91778 Z10 -1.69414 0.00000 0.00000 0.00002 0.00002 -1.69412 X11 2.91857 0.00000 0.00000 -0.00006 -0.00014 2.91843 Y11 2.92250 0.00000 0.00000 0.00001 0.00001 2.92251 Z11 1.68653 0.00000 0.00000 0.00002 0.00003 1.68656 X12 0.78413 0.00000 0.00000 0.00008 0.00020 0.78432 Y12 -1.65460 0.00001 0.00000 -0.00004 -0.00003 -1.65464 Z12 -2.33238 0.00001 0.00000 0.00005 -0.00005 -2.33243 X13 -0.88914 0.00000 0.00000 0.00013 0.00024 -0.88890 Y13 -2.84835 0.00000 0.00000 -0.00009 -0.00009 -2.84844 Z13 -2.32980 0.00000 0.00000 0.00005 -0.00013 -2.32993 X14 0.79156 0.00000 0.00000 0.00003 0.00023 0.79178 Y14 -0.44194 0.00000 0.00000 -0.00011 -0.00010 -0.44204 Z14 -3.99844 0.00000 0.00000 0.00000 -0.00010 -3.99854 X15 2.49806 0.00000 0.00000 0.00012 0.00023 2.49829 Y15 -2.79509 0.00000 0.00000 0.00001 0.00001 -2.79507 Z15 -2.27977 0.00000 0.00000 0.00005 0.00004 -2.27974 X16 0.72862 -0.00001 0.00000 0.00000 0.00000 0.72862 Y16 -0.00405 0.00000 0.00000 0.00000 0.00001 -0.00404 Z16 0.00006 0.00000 0.00000 0.00001 -0.00010 -0.00004 X17 -3.66456 0.00001 0.00000 0.00002 0.00002 -3.66453 Y17 -0.10015 -0.00001 0.00000 0.00000 0.00001 -0.10015 Z17 -0.00044 0.00000 0.00000 -0.00102 -0.00133 -0.00177 X18 -5.25830 -0.00001 0.00000 -0.00001 0.00000 -5.25830 Y18 0.79569 0.00000 0.00000 -0.00003 -0.00002 0.79567 Z18 0.00237 0.00000 0.00000 0.00325 0.00286 0.00523 Item Value Threshold Converged? 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4,0.00000837,-0.00000093,-0.00000165\\\@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 13 minutes 9.7 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 20:49:50 2012.