Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88969/Gau-6797.inp" -scrdir="/home/scan-user-1/run/88969/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6798. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6626910.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=-5,140=1/1,2,3; 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)]+ Frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.40113 1.50745 -0.14063 H -0.45607 1.90938 0.39749 H 1.32395 1.9022 0.28458 H 0.3445 1.76507 -1.19954 C -0.9049 -0.57496 -0.60281 H -0.87329 -0.33994 -1.6709 H -0.82859 -1.65425 -0.4493 C 1.57104 -0.58144 -0.73355 H 2.49302 -0.2046 -0.29036 H 1.53769 -1.66798 -0.64369 H 1.52076 -0.29052 -1.78363 C 0.46473 -0.35944 1.46397 H -0.43922 0.00245 1.95104 H 0.52695 -1.44483 1.5494 H 1.35016 0.10088 1.90248 N 0.40033 0.00986 0.00211 O -2.00461 -0.0861 0.05945 H -2.45736 0.59224 -0.45975 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 0.401125 1.507450 -0.140629 2 1 0 -0.456070 1.909381 0.397494 3 1 0 1.323949 1.902199 0.284581 4 1 0 0.344502 1.765067 -1.199537 5 6 0 -0.904898 -0.574963 -0.602812 6 1 0 -0.873285 -0.339942 -1.670902 7 1 0 -0.828589 -1.654248 -0.449298 8 6 0 1.571041 -0.581441 -0.733550 9 1 0 2.493022 -0.204597 -0.290360 10 1 0 1.537689 -1.667975 -0.643688 11 1 0 1.520761 -0.290523 -1.783632 12 6 0 0.464731 -0.359439 1.463968 13 1 0 -0.439215 0.002447 1.951035 14 1 0 0.526947 -1.444830 1.549402 15 1 0 1.350159 0.100878 1.902475 16 7 0 0.400334 0.009862 0.002108 17 8 0 -2.004606 -0.086097 0.059446 18 1 0 -2.457357 0.592243 -0.459749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088994 0.000000 3 H 1.090062 1.783611 0.000000 4 H 1.091265 1.792275 1.783460 0.000000 5 C 2.501150 2.715515 3.448414 2.718974 0.000000 6 H 2.716379 3.084118 3.698506 2.477146 1.094098 7 H 3.406436 3.681749 4.221411 3.691980 1.092816 8 C 2.466521 3.404796 2.695573 2.688427 2.479397 9 H 2.707316 3.693127 2.477070 3.053247 3.432296 10 H 3.410010 4.225708 3.695066 3.676743 2.676299 11 H 2.680625 3.674881 3.020641 2.439304 2.712759 12 C 2.462530 2.670728 2.691508 3.409141 2.488757 13 H 2.710399 2.459710 3.081375 3.694204 2.659398 14 H 3.404114 3.680210 3.665732 4.230058 2.727430 15 H 2.655821 2.966162 2.421368 3.661059 3.437805 16 N 1.504375 2.120832 2.124569 2.127866 1.552926 17 O 2.892570 2.548367 3.883721 3.245020 1.373657 18 H 3.018337 2.544576 4.070416 3.126214 1.947554 6 7 8 9 10 6 H 0.000000 7 H 1.794913 0.000000 8 C 2.629007 2.643849 0.000000 9 H 3.640912 3.627651 1.090173 0.000000 10 H 2.937965 2.374289 1.090754 1.782969 0.000000 11 H 2.397208 3.026489 1.090795 1.783966 1.788053 12 C 3.408530 2.647602 2.470282 2.686188 2.702909 13 H 3.663888 2.942422 3.404270 3.696584 3.664839 14 H 3.681275 2.424074 2.654702 2.964516 2.425085 15 H 4.231672 3.654893 2.731845 2.491581 3.105955 16 N 2.131532 2.117376 1.503791 2.123882 2.127385 17 O 2.082890 2.025076 3.695871 4.512767 3.942663 18 H 2.201169 2.774836 4.204818 5.016961 4.593780 11 12 13 14 15 11 H 0.000000 12 C 3.415678 0.000000 13 H 4.227892 1.088721 0.000000 14 H 3.664588 1.090524 1.785886 0.000000 15 H 3.710753 1.090029 1.792737 1.786491 0.000000 16 N 2.129426 1.509160 2.122078 2.127505 2.126463 17 O 3.983333 2.853949 2.456908 3.236493 3.832253 18 H 4.284550 3.625601 3.198849 4.134299 4.507629 16 17 18 16 N 0.000000 17 O 2.407537 0.000000 18 H 2.952775 0.966795 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 0.401125 1.507450 -0.140629 2 1 0 -0.456070 1.909381 0.397494 3 1 0 1.323949 1.902199 0.284581 4 1 0 0.344502 1.765067 -1.199537 5 6 0 -0.904898 -0.574963 -0.602812 6 1 0 -0.873285 -0.339942 -1.670902 7 1 0 -0.828589 -1.654248 -0.449298 8 6 0 1.571041 -0.581441 -0.733550 9 1 0 2.493022 -0.204597 -0.290360 10 1 0 1.537689 -1.667975 -0.643688 11 1 0 1.520761 -0.290523 -1.783632 12 6 0 0.464731 -0.359439 1.463968 13 1 0 -0.439215 0.002447 1.951035 14 1 0 0.526947 -1.444830 1.549402 15 1 0 1.350159 0.100878 1.902475 16 7 0 0.400334 0.009862 0.002108 17 8 0 -2.004606 -0.086097 0.059446 18 1 0 -2.457357 0.592243 -0.459749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525144 2.6804024 2.6735495 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9012704920 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394714375 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65860396. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.35D+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= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.32D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.42D-08 1.52D-05. 16 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 7.00D-12 3.35D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.28D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 289 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40417 -1.24403 -1.17539 -0.92492 -0.91949 Alpha occ. eigenvalues -- -0.90386 -0.80328 -0.73458 -0.70801 -0.69722 Alpha occ. eigenvalues -- -0.66944 -0.63566 -0.60343 -0.59481 -0.58363 Alpha occ. eigenvalues -- -0.57759 -0.57475 -0.57241 -0.52931 -0.48762 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06801 -0.06444 -0.06155 Alpha virt. eigenvalues -- -0.05043 -0.02873 -0.02501 -0.01879 -0.01201 Alpha virt. eigenvalues -- 0.00026 0.00602 0.01059 0.02301 0.03741 Alpha virt. eigenvalues -- 0.04676 0.07485 0.29051 0.29679 0.30071 Alpha virt. eigenvalues -- 0.31336 0.33230 0.37271 0.42204 0.43049 Alpha virt. eigenvalues -- 0.46487 0.53802 0.54797 0.56260 0.58430 Alpha virt. eigenvalues -- 0.59622 0.62392 0.64453 0.66462 0.66786 Alpha virt. eigenvalues -- 0.68396 0.69451 0.70824 0.72210 0.73162 Alpha virt. eigenvalues -- 0.74011 0.74219 0.75658 0.77510 0.78097 Alpha virt. eigenvalues -- 0.83386 0.89922 0.99102 1.03814 1.06058 Alpha virt. eigenvalues -- 1.19278 1.26008 1.26801 1.27809 1.30656 Alpha virt. eigenvalues -- 1.31473 1.42935 1.43195 1.55163 1.60229 Alpha virt. eigenvalues -- 1.60797 1.62958 1.63718 1.64985 1.65630 Alpha virt. eigenvalues -- 1.68964 1.69920 1.72332 1.82406 1.82531 Alpha virt. eigenvalues -- 1.83678 1.85789 1.86331 1.87876 1.89290 Alpha virt. eigenvalues -- 1.90833 1.91280 1.91712 1.93143 1.93509 Alpha virt. eigenvalues -- 2.05322 2.11106 2.11945 2.14353 2.20437 Alpha virt. eigenvalues -- 2.22425 2.23111 2.27108 2.39899 2.40665 Alpha virt. eigenvalues -- 2.41751 2.44849 2.45109 2.46135 2.47686 Alpha virt. eigenvalues -- 2.48935 2.50536 2.53000 2.63699 2.66913 Alpha virt. eigenvalues -- 2.68460 2.70210 2.73449 2.74429 2.74803 Alpha virt. eigenvalues -- 2.76840 2.81849 2.97621 3.03961 3.04958 Alpha virt. eigenvalues -- 3.06837 3.21018 3.22191 3.22352 3.23887 Alpha virt. eigenvalues -- 3.25583 3.28284 3.31120 3.33357 3.79777 Alpha virt. eigenvalues -- 3.98782 4.31198 4.33470 4.34006 4.34744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942821 0.386649 0.392141 0.387530 -0.033158 -0.005388 2 H 0.386649 0.498251 -0.021877 -0.023887 -0.003736 0.000186 3 H 0.392141 -0.021877 0.493683 -0.023199 0.003678 -0.000040 4 H 0.387530 -0.023887 -0.023199 0.514732 -0.002094 0.003609 5 C -0.033158 -0.003736 0.003678 -0.002094 4.734002 0.386322 6 H -0.005388 0.000186 -0.000040 0.003609 0.386322 0.556265 7 H 0.004594 0.000224 -0.000144 -0.000034 0.402656 -0.033467 8 C -0.042077 0.004097 -0.002649 -0.003142 -0.035607 0.000303 9 H -0.003458 -0.000053 0.002957 -0.000343 0.002801 -0.000069 10 H 0.004069 -0.000187 0.000011 0.000003 -0.002567 -0.000729 11 H -0.003071 0.000035 -0.000386 0.003250 -0.003346 0.003957 12 C -0.046614 -0.002796 -0.003375 0.003934 -0.039810 0.004335 13 H -0.003002 0.003208 -0.000304 0.000012 -0.005828 0.000341 14 H 0.003875 0.000043 0.000018 -0.000202 -0.002216 -0.000023 15 H -0.003234 -0.000544 0.003398 0.000050 0.003543 -0.000158 16 N 0.225071 -0.032502 -0.028500 -0.030449 0.165927 -0.039465 17 O -0.000066 0.010572 0.000204 -0.000482 0.274755 -0.025097 18 H 0.001966 0.000196 -0.000018 -0.000044 -0.025473 -0.011222 7 8 9 10 11 12 1 C 0.004594 -0.042077 -0.003458 0.004069 -0.003071 -0.046614 2 H 0.000224 0.004097 -0.000053 -0.000187 0.000035 -0.002796 3 H -0.000144 -0.002649 0.002957 0.000011 -0.000386 -0.003375 4 H -0.000034 -0.003142 -0.000343 0.000003 0.003250 0.003934 5 C 0.402656 -0.035607 0.002801 -0.002567 -0.003346 -0.039810 6 H -0.033467 0.000303 -0.000069 -0.000729 0.003957 0.004335 7 H 0.530590 -0.000481 -0.000247 0.004616 -0.000401 -0.004788 8 C -0.000481 4.920434 0.391289 0.389734 0.389127 -0.043565 9 H -0.000247 0.391289 0.496922 -0.023152 -0.023207 -0.002415 10 H 0.004616 0.389734 -0.023152 0.501432 -0.023633 -0.003448 11 H -0.000401 0.389127 -0.023207 -0.023633 0.506243 0.003940 12 C -0.004788 -0.043565 -0.002415 -0.003448 0.003940 4.938376 13 H -0.000244 0.003707 0.000005 0.000018 -0.000181 0.389109 14 H 0.003707 -0.002733 -0.000519 0.003278 0.000044 0.389073 15 H -0.000042 -0.003263 0.003075 -0.000320 -0.000010 0.391130 16 N -0.048988 0.232403 -0.027532 -0.029907 -0.029727 0.234247 17 O -0.037703 0.002110 -0.000081 0.000045 0.000027 -0.004552 18 H 0.005452 -0.000082 0.000003 0.000004 -0.000013 0.000029 13 14 15 16 17 18 1 C -0.003002 0.003875 -0.003234 0.225071 -0.000066 0.001966 2 H 0.003208 0.000043 -0.000544 -0.032502 0.010572 0.000196 3 H -0.000304 0.000018 0.003398 -0.028500 0.000204 -0.000018 4 H 0.000012 -0.000202 0.000050 -0.030449 -0.000482 -0.000044 5 C -0.005828 -0.002216 0.003543 0.165927 0.274755 -0.025473 6 H 0.000341 -0.000023 -0.000158 -0.039465 -0.025097 -0.011222 7 H -0.000244 0.003707 -0.000042 -0.048988 -0.037703 0.005452 8 C 0.003707 -0.002733 -0.003263 0.232403 0.002110 -0.000082 9 H 0.000005 -0.000519 0.003075 -0.027532 -0.000081 0.000003 10 H 0.000018 0.003278 -0.000320 -0.029907 0.000045 0.000004 11 H -0.000181 0.000044 -0.000010 -0.029727 0.000027 -0.000013 12 C 0.389109 0.389073 0.391130 0.234247 -0.004552 0.000029 13 H 0.473925 -0.021535 -0.022298 -0.028648 0.011081 -0.000291 14 H -0.021535 0.506221 -0.024016 -0.030294 -0.000235 0.000003 15 H -0.022298 -0.024016 0.505049 -0.029298 0.000072 -0.000005 16 N -0.028648 -0.030294 -0.029298 6.962687 -0.062540 0.000485 17 O 0.011081 -0.000235 0.000072 -0.062540 8.022612 0.297580 18 H -0.000291 0.000003 -0.000005 0.000485 0.297580 0.376983 Mulliken charges: 1 1 C -0.208649 2 H 0.182120 3 H 0.184402 4 H 0.170754 5 C 0.180152 6 H 0.160341 7 H 0.174698 8 C -0.199603 9 H 0.184024 10 H 0.180735 11 H 0.177354 12 C -0.202812 13 H 0.200926 14 H 0.175513 15 H 0.176871 16 N -0.402969 17 O -0.488303 18 H 0.354447 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328627 5 C 0.515191 8 C 0.342509 12 C 0.350498 16 N -0.402969 17 O -0.133856 APT charges: 1 1 C 0.166081 2 H 0.061192 3 H 0.055022 4 H 0.040962 5 C 0.702356 6 H -0.001549 7 H 0.009777 8 C 0.181476 9 H 0.053751 10 H 0.050261 11 H 0.046057 12 C 0.172422 13 H 0.076186 14 H 0.047135 15 H 0.048866 16 N -0.445202 17 O -0.576558 18 H 0.311764 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323257 5 C 0.710584 8 C 0.331546 12 C 0.344610 16 N -0.445202 17 O -0.264794 Electronic spatial extent (au): = 608.4988 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4703 Y= 0.7687 Z= -1.3439 Tot= 2.1351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4104 YY= -30.0571 ZZ= -30.4704 XY= -2.7856 XZ= 3.0835 YZ= -0.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2356 YY= -0.4111 ZZ= -0.8245 XY= -2.7856 XZ= 3.0835 YZ= -0.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8512 YYY= 1.2017 ZZZ= 0.5369 XYY= -1.6276 XXY= 7.6388 XXZ= -7.9568 XZZ= -0.8312 YZZ= -0.3274 YYZ= -0.6428 XYZ= 1.4905 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.1970 YYYY= -175.2684 ZZZZ= -175.8118 XXXY= -22.6692 XXXZ= 16.5330 YYYX= -1.2902 YYYZ= -1.1497 ZZZX= 2.0152 ZZZY= -3.1582 XXYY= -82.0485 XXZZ= -82.7178 YYZZ= -62.6751 XXYZ= 1.0080 YYXZ= 1.2617 ZZXY= -1.6059 N-N= 2.849012704920D+02 E-N=-1.231888886674D+03 KE= 2.866398863887D+02 Exact polarizability: 53.748 -1.466 50.336 0.287 -0.358 49.994 Approx polarizability: 71.851 -1.927 68.314 -0.474 -0.625 68.213 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 --- -11.7502 -0.0008 -0.0004 0.0006 8.3588 14.4115 Low frequencies --- 134.0656 214.0466 255.7636 Diagonal vibrational polarizability: 22.4084507 21.0631243 9.2139681 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 -- 134.0610 214.0279 255.7557 Red. masses -- 2.1264 1.1412 2.2959 Frc consts -- 0.0225 0.0308 0.0885 IR Inten -- 5.2434 4.1660 27.4232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.04 -0.05 -0.01 0.02 0.10 0.03 0.08 2 1 -0.01 -0.08 0.21 -0.21 -0.07 -0.20 0.30 0.12 0.34 3 1 -0.03 0.00 -0.16 -0.18 0.04 0.27 0.26 -0.06 -0.18 4 1 -0.33 -0.04 0.05 0.22 0.00 0.01 -0.18 0.07 0.10 5 6 0.00 -0.10 0.09 0.00 -0.02 0.02 -0.01 0.01 0.00 6 1 0.10 -0.38 0.03 0.02 -0.08 0.01 0.09 0.02 0.01 7 1 -0.09 -0.07 0.37 -0.02 -0.02 0.07 0.03 0.02 0.01 8 6 0.00 0.04 -0.04 0.00 0.02 -0.01 -0.08 -0.03 -0.04 9 1 0.00 -0.07 0.05 0.00 0.33 -0.26 -0.02 0.13 -0.31 10 1 -0.05 0.02 -0.22 0.23 0.04 0.30 0.02 -0.01 0.21 11 1 0.04 0.21 0.01 -0.22 -0.28 -0.08 -0.31 -0.27 -0.09 12 6 0.10 -0.04 0.03 0.03 -0.03 0.00 0.10 0.06 0.05 13 1 0.02 -0.23 0.03 0.17 0.20 0.09 0.15 0.11 0.11 14 1 0.34 -0.02 0.02 -0.24 -0.04 0.00 0.06 0.06 0.09 15 1 0.00 0.16 0.03 0.20 -0.26 -0.08 0.15 0.04 -0.02 16 7 0.00 -0.04 0.03 0.00 -0.01 0.01 0.01 0.03 0.05 17 8 -0.01 0.16 -0.12 0.01 0.06 -0.03 -0.13 -0.12 -0.14 18 1 0.10 0.08 -0.32 -0.03 -0.06 -0.14 0.19 0.25 0.06 4 5 6 A A A Frequencies -- 268.3059 287.7065 343.0331 Red. masses -- 1.1392 1.1405 1.5609 Frc consts -- 0.0483 0.0556 0.1082 IR Inten -- 0.2066 0.0144 50.5739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.05 0.01 0.02 -0.06 -0.04 -0.07 2 1 0.07 -0.01 0.11 -0.18 -0.02 -0.31 -0.14 -0.05 -0.19 3 1 0.05 -0.02 -0.16 -0.14 0.02 0.42 -0.14 0.07 0.02 4 1 -0.17 -0.02 -0.01 0.47 0.03 0.01 0.06 -0.11 -0.10 5 6 -0.01 0.02 -0.02 -0.01 0.00 0.01 -0.07 0.04 -0.02 6 1 -0.03 0.07 -0.01 0.00 -0.01 0.01 -0.03 0.12 0.00 7 1 -0.04 0.01 -0.07 0.01 0.01 0.03 -0.14 0.04 -0.07 8 6 0.03 0.01 0.02 -0.04 -0.03 -0.04 0.08 0.02 0.08 9 1 0.01 0.34 -0.20 -0.01 -0.07 -0.07 0.02 0.01 0.20 10 1 0.27 0.03 0.34 -0.09 -0.03 -0.05 0.08 0.02 0.03 11 1 -0.15 -0.31 -0.06 -0.06 -0.01 -0.03 0.20 0.06 0.09 12 6 -0.05 -0.04 -0.01 0.04 0.02 0.01 0.10 -0.04 -0.01 13 1 -0.22 -0.34 -0.12 -0.12 -0.28 -0.05 0.14 -0.05 0.09 14 1 0.30 -0.02 -0.04 0.41 0.05 0.02 0.10 -0.04 -0.04 15 1 -0.25 0.24 0.11 -0.15 0.33 0.07 0.14 -0.06 -0.07 16 7 0.00 -0.02 -0.01 0.01 0.01 0.01 0.01 -0.02 0.01 17 8 0.03 0.03 0.03 -0.04 -0.02 -0.02 -0.08 -0.01 -0.01 18 1 0.06 0.11 0.10 -0.03 -0.02 -0.03 0.38 0.59 0.37 7 8 9 A A A Frequencies -- 357.2127 394.1667 435.2763 Red. masses -- 2.2114 1.6538 2.5020 Frc consts -- 0.1663 0.1514 0.2793 IR Inten -- 4.4989 28.9279 3.5247 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.05 -0.07 -0.04 0.06 0.02 -0.04 0.17 2 1 0.20 0.17 -0.13 -0.12 -0.13 0.04 0.06 -0.16 0.31 3 1 0.20 -0.13 -0.01 -0.14 0.02 0.14 0.04 -0.19 0.27 4 1 0.29 -0.04 -0.07 -0.02 0.03 0.07 0.01 0.27 0.24 5 6 -0.05 -0.10 0.11 0.06 -0.03 -0.01 -0.12 -0.07 -0.04 6 1 -0.07 -0.33 0.06 0.07 -0.04 -0.01 -0.20 -0.14 -0.06 7 1 -0.04 -0.06 0.35 -0.01 -0.03 0.01 -0.13 -0.06 0.04 8 6 0.05 0.16 -0.05 -0.03 -0.02 -0.11 0.13 -0.03 0.03 9 1 0.01 0.26 -0.04 0.04 -0.09 -0.18 0.03 0.06 0.18 10 1 0.21 0.15 -0.14 -0.07 -0.03 -0.18 0.19 -0.03 0.09 11 1 0.00 0.24 -0.03 -0.13 0.05 -0.08 0.29 -0.08 0.01 12 6 -0.12 -0.05 -0.02 -0.10 0.09 0.04 0.02 0.15 -0.11 13 1 -0.14 0.00 -0.09 -0.13 0.20 -0.11 0.05 0.25 -0.14 14 1 -0.22 -0.06 -0.06 -0.19 0.09 0.17 0.03 0.17 0.11 15 1 -0.13 -0.14 0.10 -0.12 0.08 0.08 0.03 0.24 -0.23 16 7 0.00 0.00 -0.01 0.03 -0.03 0.00 -0.01 -0.06 -0.13 17 8 -0.07 -0.02 0.01 0.09 -0.01 0.00 -0.05 0.02 0.03 18 1 0.17 0.19 0.07 0.49 0.50 0.31 -0.09 -0.02 0.01 10 11 12 A A A Frequencies -- 450.2632 551.7098 736.5414 Red. masses -- 2.1364 3.0403 4.1953 Frc consts -- 0.2552 0.5452 1.3409 IR Inten -- 6.6267 2.4710 22.0571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 0.02 -0.06 0.01 -0.01 0.01 0.26 -0.03 2 1 -0.06 0.07 0.06 -0.15 -0.22 0.02 0.01 0.26 -0.02 3 1 -0.06 0.18 0.07 -0.15 0.30 -0.07 0.02 0.25 -0.03 4 1 -0.04 0.25 0.04 -0.22 -0.03 -0.01 0.01 0.24 -0.03 5 6 0.04 -0.05 0.08 -0.02 0.11 0.10 -0.22 -0.19 -0.21 6 1 -0.02 -0.32 0.02 0.00 0.15 0.11 -0.26 -0.17 -0.21 7 1 0.10 0.00 0.35 0.01 0.11 0.07 -0.22 -0.18 -0.14 8 6 -0.02 -0.10 0.06 0.20 -0.10 -0.13 0.09 -0.05 -0.06 9 1 0.02 -0.20 0.07 0.26 -0.15 -0.20 0.17 -0.12 -0.15 10 1 -0.21 -0.08 0.25 0.12 -0.10 -0.12 0.02 -0.05 -0.07 11 1 0.10 -0.29 0.01 0.10 -0.08 -0.12 0.03 -0.06 -0.06 12 6 -0.03 -0.07 -0.14 -0.05 -0.01 0.04 0.02 -0.07 0.26 13 1 -0.04 -0.16 -0.10 -0.16 0.05 -0.19 0.02 -0.06 0.26 14 1 -0.04 -0.08 -0.33 -0.20 -0.02 0.04 0.03 -0.07 0.23 15 1 -0.03 -0.18 -0.01 -0.13 -0.09 0.29 0.03 -0.07 0.24 16 7 0.02 0.12 -0.06 0.20 0.02 0.02 0.03 0.01 0.01 17 8 0.01 -0.03 0.00 -0.18 -0.01 0.00 0.07 0.03 0.02 18 1 0.23 0.19 0.10 -0.28 -0.18 -0.14 -0.04 0.01 0.10 13 14 15 A A A Frequencies -- 837.4589 932.1380 982.7707 Red. masses -- 3.2786 2.4715 2.3454 Frc consts -- 1.3548 1.2652 1.3347 IR Inten -- 95.8767 22.7413 11.6744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 -0.03 0.01 -0.18 -0.02 -0.05 -0.10 0.06 2 1 0.06 0.29 0.02 0.01 -0.29 0.07 0.06 0.37 -0.10 3 1 0.07 -0.25 0.07 -0.04 -0.16 0.06 0.06 -0.20 -0.09 4 1 0.10 0.26 0.00 -0.03 0.09 0.05 0.12 -0.36 -0.01 5 6 0.17 0.09 0.11 0.01 0.09 -0.05 -0.05 -0.01 -0.03 6 1 0.10 0.04 0.09 -0.16 -0.38 -0.17 0.01 -0.06 -0.04 7 1 0.06 0.06 -0.01 0.16 0.17 0.39 0.03 0.01 0.07 8 6 0.12 -0.10 -0.12 -0.02 0.04 -0.03 0.17 -0.05 -0.07 9 1 -0.13 0.15 0.18 -0.04 -0.04 0.09 0.30 -0.19 -0.22 10 1 0.32 -0.10 -0.09 -0.20 0.07 0.21 -0.09 -0.04 -0.04 11 1 0.32 -0.06 -0.12 0.24 -0.18 -0.11 -0.06 -0.07 -0.06 12 6 -0.03 -0.05 0.12 0.00 -0.02 0.19 -0.05 0.07 -0.06 13 1 0.07 -0.03 0.29 -0.01 -0.08 0.20 0.08 -0.16 0.34 14 1 0.09 -0.03 0.21 0.00 -0.04 -0.04 0.10 0.05 -0.36 15 1 0.06 0.09 -0.23 0.04 -0.08 0.17 0.07 -0.06 -0.16 16 7 -0.23 -0.08 -0.09 0.00 0.14 -0.15 -0.11 0.13 0.14 17 8 -0.04 -0.01 0.00 0.01 -0.02 0.00 0.04 0.00 -0.01 18 1 0.12 0.04 -0.07 -0.15 0.01 0.17 -0.04 0.00 0.07 16 17 18 A A A Frequencies -- 1033.5278 1074.9661 1122.1871 Red. masses -- 1.2954 1.1958 1.4577 Frc consts -- 0.8153 0.8142 1.0816 IR Inten -- 20.3139 0.5025 36.8909 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.03 -0.04 0.01 0.07 0.00 0.00 -0.01 2 1 -0.08 -0.06 -0.07 0.01 0.38 -0.14 0.00 -0.06 0.02 3 1 -0.03 0.29 -0.07 0.07 -0.02 -0.15 0.01 -0.03 0.01 4 1 -0.09 -0.17 -0.02 0.10 -0.37 -0.03 0.00 0.05 0.00 5 6 0.00 0.09 -0.06 0.00 0.01 -0.01 0.08 -0.02 -0.03 6 1 0.00 -0.40 -0.17 0.00 -0.04 -0.02 -0.10 -0.02 -0.03 7 1 0.01 0.17 0.43 -0.01 0.02 0.04 0.09 -0.03 -0.08 8 6 0.00 -0.04 0.02 -0.01 0.05 -0.05 0.04 0.07 0.07 9 1 -0.03 0.10 -0.04 -0.02 -0.12 0.12 0.35 -0.26 -0.29 10 1 0.19 -0.06 -0.15 -0.23 0.09 0.26 -0.36 0.08 0.01 11 1 -0.14 0.14 0.08 0.26 -0.23 -0.14 -0.29 -0.07 0.04 12 6 -0.03 -0.03 -0.04 0.04 -0.06 -0.02 -0.07 -0.06 0.01 13 1 0.06 0.07 0.06 -0.03 0.20 -0.34 0.10 0.09 0.20 14 1 0.08 0.00 0.20 -0.08 -0.04 0.39 0.16 -0.03 0.26 15 1 0.01 0.12 -0.27 -0.09 0.15 0.03 0.04 0.16 -0.44 16 7 0.00 -0.05 0.03 0.00 -0.01 0.00 0.03 -0.01 -0.04 17 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.07 0.02 0.05 18 1 -0.28 0.01 0.29 -0.04 0.00 0.03 0.15 0.02 -0.17 19 20 21 A A A Frequencies -- 1132.4647 1183.8451 1219.9655 Red. masses -- 1.2622 3.3376 1.2663 Frc consts -- 0.9537 2.7560 1.1104 IR Inten -- 7.6750 91.0764 8.1032 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.05 0.01 0.00 0.06 0.05 0.02 -0.03 2 1 -0.12 -0.23 -0.12 -0.07 0.07 -0.12 -0.03 -0.24 0.04 3 1 -0.06 0.51 -0.10 0.05 0.12 -0.12 -0.04 0.11 0.07 4 1 -0.17 -0.30 0.00 -0.01 -0.31 -0.01 -0.10 0.13 0.00 5 6 -0.03 -0.03 0.03 0.22 -0.11 -0.21 0.03 -0.04 0.00 6 1 -0.18 0.14 0.06 0.27 -0.34 -0.27 0.47 0.02 0.03 7 1 0.17 -0.05 -0.15 0.14 -0.09 -0.09 -0.34 -0.07 -0.01 8 6 -0.02 -0.01 -0.05 -0.04 -0.04 -0.02 0.00 0.07 -0.06 9 1 -0.17 0.08 0.17 -0.16 0.12 0.09 0.01 -0.15 0.11 10 1 0.09 0.00 0.09 0.17 -0.05 -0.03 -0.22 0.10 0.25 11 1 0.24 -0.05 -0.08 0.07 0.08 0.01 0.22 -0.23 -0.15 12 6 -0.05 -0.01 0.01 0.05 0.07 0.01 -0.04 0.02 -0.01 13 1 0.06 0.00 0.22 -0.09 -0.12 -0.11 0.02 -0.07 0.18 14 1 0.11 0.00 0.03 -0.10 0.03 -0.32 0.07 0.02 -0.10 15 1 0.03 0.05 -0.23 0.03 -0.15 0.28 0.04 -0.04 -0.11 16 7 -0.02 0.05 -0.01 -0.01 0.01 0.01 -0.01 -0.05 0.05 17 8 0.01 0.00 0.00 -0.19 0.08 0.15 -0.01 0.01 -0.01 18 1 0.27 -0.01 -0.24 0.04 0.12 -0.05 -0.31 0.03 0.29 22 23 24 A A A Frequencies -- 1276.2634 1289.0621 1329.6929 Red. masses -- 2.0408 1.8714 1.7248 Frc consts -- 1.9585 1.8321 1.7967 IR Inten -- 5.8179 1.5834 19.6653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.09 -0.09 -0.02 -0.04 0.00 -0.03 0.06 2 1 -0.04 0.35 -0.12 0.14 0.20 0.15 -0.05 0.10 -0.14 3 1 0.13 -0.06 -0.22 0.02 -0.34 0.04 0.04 0.10 -0.14 4 1 0.17 -0.36 -0.02 0.21 0.20 0.00 0.01 -0.15 0.03 5 6 0.00 0.04 0.04 -0.01 -0.03 -0.04 0.01 -0.09 0.06 6 1 -0.15 0.00 0.03 0.13 0.05 -0.02 0.46 0.24 0.15 7 1 -0.21 0.02 0.03 0.13 0.00 0.05 -0.25 -0.14 -0.16 8 6 -0.05 0.04 0.03 -0.08 -0.04 -0.05 0.00 -0.05 0.05 9 1 -0.01 -0.03 0.01 -0.27 0.15 0.18 0.01 0.17 -0.16 10 1 -0.03 0.03 0.01 0.28 -0.04 0.09 0.09 -0.08 -0.21 11 1 0.02 -0.06 0.00 0.28 0.11 -0.02 -0.10 0.17 0.12 12 6 -0.07 0.09 0.06 -0.09 -0.04 -0.02 -0.01 -0.05 0.04 13 1 -0.04 -0.22 0.34 0.12 0.12 0.24 0.02 0.12 -0.05 14 1 0.16 0.07 -0.43 0.24 -0.01 0.17 0.02 -0.04 0.09 15 1 0.18 -0.24 -0.08 0.02 0.08 -0.35 -0.02 0.11 -0.11 16 7 0.13 -0.13 -0.12 0.16 0.07 0.08 0.00 0.12 -0.13 17 8 0.01 -0.02 -0.02 -0.02 0.01 0.02 0.00 0.02 -0.03 18 1 -0.03 -0.03 0.00 -0.01 0.01 0.00 -0.34 0.07 0.34 25 26 27 A A A Frequencies -- 1397.5348 1433.7516 1445.2190 Red. masses -- 1.1748 1.1956 1.1430 Frc consts -- 1.3519 1.4480 1.4066 IR Inten -- 16.6062 2.9082 6.3325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.08 0.00 2 1 -0.01 -0.04 0.02 0.02 0.08 -0.02 0.17 0.41 -0.08 3 1 0.02 -0.07 0.03 -0.02 0.11 -0.06 -0.18 0.41 -0.03 4 1 -0.01 -0.04 -0.02 0.04 0.07 0.02 -0.02 0.39 0.11 5 6 0.03 -0.06 0.04 -0.09 0.00 -0.02 0.00 0.00 0.00 6 1 -0.39 0.08 0.06 0.58 0.17 0.04 -0.05 -0.01 0.00 7 1 0.63 -0.06 -0.17 0.58 0.09 0.23 0.05 0.00 -0.01 8 6 0.00 0.01 -0.01 -0.02 0.03 0.03 0.01 0.00 -0.01 9 1 0.02 -0.10 0.04 0.13 -0.14 -0.15 -0.03 0.01 0.05 10 1 0.05 0.01 0.02 0.13 0.00 -0.16 -0.05 0.01 0.04 11 1 -0.02 -0.05 -0.02 0.13 -0.17 -0.04 -0.04 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.06 13 1 -0.03 -0.05 -0.01 0.00 -0.06 0.06 -0.17 0.10 -0.34 14 1 0.00 0.01 0.00 0.02 0.02 0.06 0.03 -0.03 -0.33 15 1 0.03 -0.05 -0.01 0.00 -0.08 0.08 0.15 0.07 -0.33 16 7 0.00 -0.03 0.01 -0.02 -0.05 -0.04 0.00 -0.03 0.02 17 8 -0.01 0.05 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 18 1 -0.40 0.15 0.43 0.10 0.00 -0.08 -0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1452.5282 1486.0419 1496.1084 Red. masses -- 1.1448 1.0446 1.0534 Frc consts -- 1.4231 1.3592 1.3893 IR Inten -- 9.4423 0.1091 5.5065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.02 0.01 -0.02 0.02 -0.02 0.01 2 1 -0.07 -0.21 0.07 0.10 0.14 0.02 -0.03 0.14 -0.18 3 1 0.06 -0.20 0.07 -0.13 -0.07 0.37 -0.01 -0.01 0.04 4 1 -0.02 -0.19 -0.06 -0.30 -0.18 -0.05 -0.19 0.11 0.04 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 -0.07 -0.04 -0.01 0.00 0.02 0.00 0.01 -0.09 -0.01 7 1 -0.11 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.10 8 6 -0.06 0.02 0.03 0.00 -0.02 0.02 -0.04 -0.02 -0.02 9 1 0.20 -0.22 -0.29 0.00 0.27 -0.22 0.19 -0.22 -0.29 10 1 0.36 -0.01 -0.20 -0.24 -0.01 -0.04 0.19 0.03 0.49 11 1 0.38 -0.18 -0.05 0.22 0.08 0.03 0.21 0.49 0.12 12 6 0.01 -0.02 0.05 -0.03 0.03 0.00 0.02 0.01 -0.01 13 1 -0.13 0.12 -0.30 -0.14 -0.02 -0.20 -0.02 -0.23 0.11 14 1 -0.02 -0.04 -0.28 0.34 0.05 0.21 -0.22 0.00 0.12 15 1 0.09 0.13 -0.29 0.22 -0.42 -0.01 -0.01 0.06 -0.02 16 7 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1501.4160 1504.0784 1513.1358 Red. masses -- 1.1229 1.0707 1.0903 Frc consts -- 1.4914 1.4271 1.4708 IR Inten -- 4.6299 0.8917 27.1516 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.02 0.03 0.02 -0.01 -0.02 0.02 2 1 0.05 0.30 -0.19 -0.26 -0.06 -0.36 -0.14 -0.13 -0.11 3 1 -0.10 0.10 0.12 0.17 -0.33 0.00 0.13 0.07 -0.37 4 1 -0.26 0.17 0.07 -0.33 0.05 0.04 0.22 0.27 0.07 5 6 0.04 0.00 0.01 -0.03 0.00 -0.01 0.04 -0.03 -0.03 6 1 -0.19 -0.06 -0.01 0.12 0.04 0.00 -0.20 0.29 0.04 7 1 -0.17 -0.02 -0.07 0.11 0.03 0.06 -0.19 0.01 0.29 8 6 -0.04 0.03 0.03 0.02 0.00 -0.03 -0.01 0.01 0.00 9 1 0.08 -0.17 -0.06 -0.04 -0.14 0.21 0.07 -0.14 -0.03 10 1 0.26 -0.01 -0.24 0.07 0.01 0.21 0.17 0.00 0.02 11 1 0.13 -0.26 -0.06 -0.27 0.13 0.03 0.03 -0.01 0.00 12 6 -0.02 -0.01 -0.05 -0.02 -0.02 0.03 -0.01 0.02 -0.02 13 1 0.25 0.25 0.24 0.03 0.35 -0.16 -0.13 -0.12 -0.15 14 1 0.20 0.01 0.03 0.32 -0.02 -0.22 0.20 0.05 0.31 15 1 -0.20 -0.03 0.37 0.01 -0.06 0.03 0.18 -0.36 0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.00 0.03 0.05 0.00 -0.03 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1521.8010 1530.7636 1541.3955 Red. masses -- 1.0547 1.0771 1.0747 Frc consts -- 1.4391 1.4870 1.5044 IR Inten -- 33.1792 16.3800 49.2029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 0.01 0.00 -0.01 0.01 -0.02 2 1 -0.19 -0.11 -0.20 -0.04 0.13 -0.18 0.19 -0.03 0.33 3 1 0.16 -0.07 -0.27 -0.01 -0.16 0.21 -0.13 0.18 0.10 4 1 0.05 0.23 0.06 -0.34 -0.03 0.01 0.19 -0.22 -0.08 5 6 0.00 0.00 -0.01 0.03 -0.04 -0.05 0.03 -0.03 -0.03 6 1 -0.09 0.03 0.00 -0.13 0.46 0.07 -0.09 0.35 0.06 7 1 0.10 0.01 0.04 -0.07 0.04 0.47 -0.03 0.03 0.35 8 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 9 1 0.00 0.41 -0.34 -0.06 0.07 0.07 0.08 -0.08 -0.11 10 1 -0.40 -0.01 -0.05 -0.05 -0.01 -0.11 0.02 0.02 0.27 11 1 0.39 0.07 0.01 -0.03 -0.11 -0.03 0.03 0.26 0.06 12 6 0.00 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 13 1 0.11 0.17 0.07 -0.03 -0.24 0.09 0.14 0.33 0.02 14 1 0.00 -0.02 -0.18 -0.35 -0.02 -0.02 0.17 -0.02 -0.23 15 1 -0.12 0.14 0.08 -0.02 0.22 -0.14 -0.13 0.07 0.18 16 7 0.00 -0.03 0.03 0.02 0.00 0.00 -0.03 -0.02 -0.02 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.02 0.00 0.00 -0.01 -0.03 0.00 0.02 37 38 39 A A A Frequencies -- 3075.5219 3085.7411 3089.0720 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8839 5.7875 5.7976 IR Inten -- 8.9443 1.8789 2.2373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 2 1 -0.02 0.01 0.02 -0.17 0.08 0.11 0.31 -0.14 -0.20 3 1 0.03 0.01 0.01 0.21 0.08 0.10 -0.37 -0.15 -0.17 4 1 0.00 0.01 -0.05 -0.02 0.06 -0.28 0.03 -0.11 0.48 5 6 0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.02 -0.18 0.75 0.00 -0.03 0.12 0.00 -0.01 0.06 7 1 -0.04 0.58 -0.10 -0.01 0.08 -0.01 0.00 0.06 -0.01 8 6 -0.01 0.00 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 9 1 0.09 0.04 0.05 -0.40 -0.17 -0.20 -0.14 -0.06 -0.07 10 1 -0.01 -0.13 0.01 0.02 0.51 -0.05 0.01 0.18 -0.02 11 1 -0.01 0.04 -0.13 0.03 -0.14 0.50 0.01 -0.04 0.16 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 -0.02 0.01 0.01 -0.04 0.02 0.02 -0.23 0.09 0.12 14 1 0.00 -0.04 0.00 0.00 -0.08 0.00 0.02 -0.34 0.02 15 1 0.02 0.01 0.01 0.06 0.03 0.03 0.27 0.15 0.13 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 40 41 42 A A A Frequencies -- 3095.3442 3148.2369 3182.1941 Red. masses -- 1.0330 1.1151 1.1085 Frc consts -- 5.8311 6.5120 6.6138 IR Inten -- 1.2452 4.2454 0.0333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.06 2 1 0.18 -0.08 -0.12 -0.01 0.00 0.00 -0.09 0.04 0.04 3 1 -0.21 -0.09 -0.10 0.03 0.01 0.01 0.46 0.19 0.21 4 1 0.02 -0.07 0.29 0.00 0.00 0.02 0.02 -0.12 0.52 5 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 6 1 0.00 -0.03 0.12 0.01 0.13 -0.58 0.00 0.00 0.00 7 1 0.00 0.07 -0.01 -0.05 0.78 -0.12 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.03 0.05 9 1 -0.14 -0.06 -0.07 0.00 0.00 0.00 -0.16 -0.08 -0.08 10 1 0.01 0.18 -0.02 0.00 -0.04 0.00 0.02 0.30 -0.02 11 1 0.01 -0.05 0.19 0.00 -0.01 0.05 -0.03 0.13 -0.45 12 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.00 13 1 0.34 -0.14 -0.18 0.01 0.00 -0.01 0.01 0.00 0.00 14 1 -0.03 0.51 -0.03 0.00 -0.02 0.00 0.01 -0.16 0.01 15 1 -0.40 -0.21 -0.19 -0.03 -0.01 -0.02 -0.13 -0.07 -0.06 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 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.7384 3186.7341 3190.1862 Red. masses -- 1.1085 1.1087 1.1083 Frc consts -- 6.6245 6.6335 6.6456 IR Inten -- 1.0738 0.5580 0.8784 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 2 1 0.05 -0.02 -0.02 -0.03 0.01 0.01 -0.07 0.03 0.04 3 1 -0.30 -0.12 -0.13 0.15 0.06 0.07 0.15 0.06 0.07 4 1 -0.02 0.08 -0.35 0.01 -0.04 0.18 0.01 -0.04 0.20 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 -0.01 7 1 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 8 6 -0.02 -0.07 0.03 -0.05 -0.02 -0.06 -0.03 -0.03 -0.02 9 1 0.22 0.08 0.12 0.54 0.23 0.27 0.34 0.14 0.17 10 1 0.03 0.67 -0.06 0.00 0.12 -0.02 0.01 0.29 -0.03 11 1 -0.03 0.11 -0.41 0.02 -0.13 0.45 0.00 -0.03 0.09 12 6 0.01 0.01 0.00 0.02 0.04 0.01 -0.03 -0.07 -0.02 13 1 0.02 -0.01 -0.01 0.03 0.00 -0.01 -0.07 0.02 0.03 14 1 0.01 -0.10 0.00 0.03 -0.38 0.03 -0.04 0.58 -0.04 15 1 -0.09 -0.05 -0.04 -0.29 -0.15 -0.14 0.45 0.23 0.21 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 -- 3199.1583 3207.2665 3824.9771 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6825 6.7168 9.2044 IR Inten -- 0.1477 0.3820 105.2261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 2 1 0.65 -0.30 -0.41 0.15 -0.07 -0.09 0.00 0.00 0.00 3 1 0.37 0.15 0.18 0.09 0.04 0.05 0.00 0.00 0.00 4 1 -0.03 0.06 -0.26 0.00 0.01 -0.04 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 -0.01 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.01 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 0.02 -0.01 0.00 -0.09 0.03 0.02 0.00 0.00 0.00 13 1 -0.16 0.07 0.08 0.70 -0.28 -0.37 0.00 0.00 0.00 14 1 0.00 0.09 -0.01 0.00 -0.27 0.02 0.00 0.00 0.00 15 1 -0.05 -0.03 -0.02 0.32 0.18 0.16 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 0.03 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 0.70 -0.53 ------------------- - 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 -- 396.42735 673.30981 675.03563 X 0.99972 -0.01446 0.01849 Y 0.02100 0.90276 -0.42963 Z -0.01048 0.42990 0.90281 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21849 0.12864 0.12831 Rotational constants (GHZ): 4.55251 2.68040 2.67355 Zero-point vibrational energy 443427.8 (Joules/Mol) 105.98180 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.88 307.94 367.97 386.03 413.94 (Kelvin) 493.55 513.95 567.12 626.26 647.83 793.79 1059.72 1204.92 1341.14 1413.99 1487.01 1546.63 1614.57 1629.36 1703.29 1755.26 1836.26 1854.67 1913.13 2010.74 2062.85 2079.35 2089.86 2138.08 2152.56 2160.20 2164.03 2177.06 2189.53 2202.42 2217.72 4424.98 4439.69 4444.48 4453.50 4529.60 4578.46 4582.12 4584.99 4589.96 4602.87 4614.54 5503.28 Zero-point correction= 0.168893 (Hartree/Particle) Thermal correction to Energy= 0.176567 Thermal correction to Enthalpy= 0.177512 Thermal correction to Gibbs Free Energy= 0.138304 Sum of electronic and zero-point Energies= -289.225822 Sum of electronic and thermal Energies= -289.218147 Sum of electronic and thermal Enthalpies= -289.217203 Sum of electronic and thermal Free Energies= -289.256411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.798 28.581 82.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 109.020 22.620 16.423 Vibration 1 0.613 1.919 2.887 Vibration 2 0.644 1.820 2.009 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.731 1.607 Vibration 5 0.685 1.697 1.487 Vibration 6 0.722 1.589 1.198 Vibration 7 0.732 1.560 1.134 Vibration 8 0.761 1.483 0.984 Vibration 9 0.796 1.393 0.842 Vibration 10 0.809 1.360 0.795 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.242628D-63 -63.615059 -146.479087 Total V=0 0.117502D+15 14.070047 32.397480 Vib (Bot) 0.475071D-76 -76.323242 -175.740759 Vib (Bot) 1 0.151912D+01 0.181592 0.418131 Vib (Bot) 2 0.926482D+00 -0.033163 -0.076361 Vib (Bot) 3 0.761017D+00 -0.118606 -0.273099 Vib (Bot) 4 0.720923D+00 -0.142111 -0.327223 Vib (Bot) 5 0.665511D+00 -0.176845 -0.407200 Vib (Bot) 6 0.540263D+00 -0.267395 -0.615700 Vib (Bot) 7 0.514063D+00 -0.288983 -0.665409 Vib (Bot) 8 0.454107D+00 -0.342841 -0.789421 Vib (Bot) 9 0.398642D+00 -0.399417 -0.919693 Vib (Bot) 10 0.380779D+00 -0.419327 -0.965537 Vib (Bot) 11 0.283981D+00 -0.546711 -1.258850 Vib (V=0) 0.230072D+02 1.361864 3.135808 Vib (V=0) 1 0.209929D+01 0.322072 0.741599 Vib (V=0) 2 0.155279D+01 0.191113 0.440054 Vib (V=0) 3 0.141058D+01 0.149396 0.343998 Vib (V=0) 4 0.137734D+01 0.139042 0.320156 Vib (V=0) 5 0.133241D+01 0.124638 0.286988 Vib (V=0) 6 0.123613D+01 0.092063 0.211984 Vib (V=0) 7 0.121712D+01 0.085333 0.196487 Vib (V=0) 8 0.117544D+01 0.070199 0.161639 Vib (V=0) 9 0.113946D+01 0.056701 0.130559 Vib (V=0) 10 0.112848D+01 0.052496 0.120875 Vib (V=0) 11 0.107502D+01 0.031415 0.072337 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151949D+06 5.181699 11.931303 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004824 -0.000019253 0.000015410 2 1 0.000002698 -0.000003924 -0.000002525 3 1 0.000002001 0.000012680 0.000000877 4 1 0.000009384 -0.000003929 -0.000008865 5 6 0.000000388 -0.000001253 -0.000018981 6 1 0.000003875 -0.000010972 0.000003141 7 1 -0.000000388 0.000001708 0.000017316 8 6 0.000011783 -0.000004423 0.000006459 9 1 -0.000003307 0.000007258 0.000002377 10 1 0.000003204 -0.000003175 0.000003355 11 1 -0.000003578 0.000009164 -0.000000318 12 6 -0.000000960 0.000004334 -0.000006566 13 1 -0.000000807 0.000006247 -0.000001490 14 1 -0.000002351 -0.000004052 0.000002379 15 1 -0.000001471 0.000006599 -0.000000494 16 7 -0.000024517 0.000022846 -0.000009098 17 8 0.000000832 -0.000008169 -0.000011104 18 1 0.000008037 -0.000011686 0.000008127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024517 RMS 0.000008669 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 --- 0.00123 0.00279 0.00291 0.00330 0.00587 Eigenvalues --- 0.01033 0.01063 0.01642 0.01668 0.01745 Eigenvalues --- 0.04718 0.05477 0.06015 0.06279 0.06375 Eigenvalues --- 0.06515 0.06741 0.06813 0.07746 0.07884 Eigenvalues --- 0.10822 0.11000 0.11115 0.11234 0.11624 Eigenvalues --- 0.12584 0.13421 0.16543 0.19497 0.19834 Eigenvalues --- 0.21610 0.25291 0.41593 0.42432 0.44393 Eigenvalues --- 0.50164 0.62279 0.67084 0.68275 0.77037 Eigenvalues --- 0.78068 0.82702 0.87219 0.90536 0.92450 Eigenvalues --- 0.93095 0.96116 1.12691 Angle between quadratic step and forces= 74.47 degrees. Linear search not attempted -- first point. TrRot= -0.000017 -0.000006 -0.000018 0.000002 0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75802 0.00000 0.00000 0.00005 0.00002 0.75804 Y1 2.84867 -0.00002 0.00000 -0.00004 -0.00004 2.84863 Z1 -0.26575 0.00002 0.00000 0.00012 0.00011 -0.26565 X2 -0.86185 0.00000 0.00000 -0.00047 -0.00050 -0.86235 Y2 3.60821 0.00000 0.00000 -0.00010 -0.00011 3.60810 Z2 0.75115 0.00000 0.00000 -0.00068 -0.00070 0.75045 X3 2.50190 0.00000 0.00000 -0.00041 -0.00044 2.50146 Y3 3.59464 0.00001 0.00000 0.00007 0.00007 3.59471 Z3 0.53778 0.00000 0.00000 0.00108 0.00106 0.53884 X4 0.65101 0.00001 0.00000 0.00123 0.00119 0.65221 Y4 3.33549 0.00000 0.00000 0.00004 0.00003 3.33553 Z4 -2.26680 -0.00001 0.00000 0.00006 0.00004 -2.26676 X5 -1.71001 0.00000 0.00000 -0.00007 -0.00008 -1.71009 Y5 -1.08652 0.00000 0.00000 -0.00022 -0.00024 -1.08676 Z5 -1.13915 -0.00002 0.00000 0.00014 0.00012 -1.13903 X6 -1.65027 0.00000 0.00000 0.00000 -0.00002 -1.65029 Y6 -0.64240 -0.00001 0.00000 -0.00099 -0.00101 -0.64340 Z6 -3.15755 0.00000 0.00000 -0.00002 -0.00003 -3.15758 X7 -1.56581 0.00000 0.00000 -0.00009 -0.00009 -1.56590 Y7 -3.12608 0.00000 0.00000 -0.00009 -0.00010 -3.12618 Z7 -0.84905 0.00002 0.00000 0.00104 0.00102 -0.84803 X8 2.96884 0.00001 0.00000 -0.00004 -0.00005 2.96879 Y8 -1.09876 0.00000 0.00000 0.00019 0.00020 -1.09857 Z8 -1.38621 0.00001 0.00000 -0.00017 -0.00019 -1.38640 X9 4.71113 0.00000 0.00000 -0.00010 -0.00012 4.71101 Y9 -0.38663 0.00001 0.00000 0.00042 0.00044 -0.38620 Z9 -0.54870 0.00000 0.00000 -0.00024 -0.00027 -0.54897 X10 2.90581 0.00000 0.00000 0.00018 0.00018 2.90599 Y10 -3.15202 0.00000 0.00000 0.00017 0.00018 -3.15184 Z10 -1.21639 0.00000 0.00000 -0.00025 -0.00028 -1.21667 X11 2.87382 0.00000 0.00000 -0.00027 -0.00029 2.87353 Y11 -0.54901 0.00001 0.00000 0.00038 0.00039 -0.54862 Z11 -3.37058 0.00000 0.00000 -0.00012 -0.00014 -3.37072 X12 0.87821 0.00000 0.00000 0.00003 0.00002 0.87823 Y12 -0.67924 0.00000 0.00000 -0.00004 -0.00004 -0.67929 Z12 2.76650 -0.00001 0.00000 -0.00009 -0.00011 2.76638 X13 -0.83000 0.00000 0.00000 0.00040 0.00038 -0.82961 Y13 0.00462 0.00001 0.00000 0.00062 0.00061 0.00524 Z13 3.68692 0.00000 0.00000 0.00011 0.00009 3.68701 X14 0.99579 0.00000 0.00000 -0.00074 -0.00074 0.99505 Y14 -2.73033 0.00000 0.00000 -0.00010 -0.00010 -2.73044 Z14 2.92795 0.00000 0.00000 -0.00008 -0.00010 2.92785 X15 2.55143 0.00000 0.00000 0.00043 0.00041 2.55184 Y15 0.19063 0.00001 0.00000 -0.00061 -0.00060 0.19003 Z15 3.59516 0.00000 0.00000 -0.00030 -0.00032 3.59483 X16 0.75652 -0.00002 0.00000 -0.00007 -0.00009 0.75643 Y16 0.01864 0.00002 0.00000 0.00003 0.00003 0.01866 Z16 0.00398 -0.00001 0.00000 -0.00005 -0.00007 0.00392 X17 -3.78816 0.00000 0.00000 -0.00008 -0.00010 -3.78826 Y17 -0.16270 -0.00001 0.00000 0.00002 0.00000 -0.16270 Z17 0.11234 -0.00001 0.00000 -0.00014 -0.00015 0.11219 X18 -4.64373 0.00001 0.00000 0.00034 0.00032 -4.64342 Y18 1.11918 -0.00001 0.00000 0.00033 0.00030 1.11948 Z18 -0.86880 0.00001 0.00000 -0.00006 -0.00007 -0.86887 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-2.532128D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 12:59:53 2014.