Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79995/Gau-22250.inp" -scrdir="/home/scan-user-1/run/79995/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22251. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412659.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.8481 0.87008 0.2781 H -1.4542 -0.1458 0.25712 H -1.4823 1.39571 1.1607 H -2.93759 0.85216 0.27356 C 0.14989 1.63454 -0.95788 H 0.52241 0.61048 -0.95689 H 0.49282 2.15445 -1.85288 H 0.49116 2.15555 -0.06288 C -1.84583 0.86848 -2.19656 H -2.93533 0.85074 -2.19409 H -1.47826 1.39286 -3.07916 H -1.45213 -0.14743 -2.17345 C -1.87127 3.03245 -0.96065 H -1.4721 3.52911 -0.07193 H -1.47074 3.52786 -1.84945 C -3.33008 3.0884 -0.96181 N -4.4895 3.10975 -0.96274 N -1.36112 1.59366 -0.95925 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 -1.848099 0.870079 0.278100 2 1 0 -1.454202 -0.145799 0.257118 3 1 0 -1.482302 1.395710 1.160698 4 1 0 -2.937587 0.852164 0.273563 5 6 0 0.149891 1.634544 -0.957878 6 1 0 0.522405 0.610475 -0.956894 7 1 0 0.492823 2.154454 -1.852880 8 1 0 0.491157 2.155549 -0.062875 9 6 0 -1.845830 0.868482 -2.196557 10 1 0 -2.935328 0.850741 -2.194092 11 1 0 -1.478256 1.392862 -3.079160 12 1 0 -1.452134 -0.147430 -2.173453 13 6 0 -1.871270 3.032447 -0.960646 14 1 0 -1.472102 3.529112 -0.071931 15 1 0 -1.470739 3.527862 -1.849447 16 6 0 -3.330081 3.088399 -0.961805 17 7 0 -4.489496 3.109747 -0.962735 18 7 0 -1.361117 1.593658 -0.959251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089772 0.000000 3 H 1.090447 1.787036 0.000000 4 H 1.089645 1.787913 1.788940 0.000000 5 C 2.470630 2.686811 2.685044 3.414833 0.000000 6 H 2.685497 2.439826 3.019874 3.680215 1.089718 7 H 3.416228 3.678881 3.682182 4.240923 1.090384 8 H 2.690876 3.030350 2.443159 3.683516 1.090385 9 C 2.474659 2.683777 3.417789 2.700684 2.470643 10 H 2.700773 3.032368 3.696335 2.467656 3.414842 11 H 3.417789 3.674072 4.239861 3.696316 2.684979 12 H 2.683696 2.430572 3.674065 3.032103 2.686920 13 C 2.492160 3.429015 2.707454 2.722855 2.457485 14 H 2.708201 3.689656 2.463916 3.071329 2.646725 15 H 3.425298 4.234817 3.688791 3.717280 2.646883 16 C 2.941867 3.932522 3.283977 2.584750 3.771461 17 N 3.678690 4.615152 4.060801 3.005584 4.868281 18 N 1.513855 2.124601 2.132616 2.134221 1.511562 6 7 8 9 10 6 H 0.000000 7 H 1.785368 0.000000 8 H 1.785357 1.790006 0.000000 9 C 2.685492 2.690936 3.416233 0.000000 10 H 3.680259 3.683519 4.240921 1.089645 0.000000 11 H 3.019733 2.443141 3.682153 1.090446 1.788938 12 H 2.439926 3.030560 3.678944 1.089774 1.787914 13 C 3.405238 2.675049 2.675071 2.492161 2.722765 14 H 3.644127 2.987038 2.396068 3.425297 3.717293 15 H 3.644231 2.396213 2.987326 2.708040 3.070957 16 C 4.580587 4.034955 4.034866 2.942048 2.584855 17 N 5.600495 5.150577 5.150451 3.678934 3.005792 18 N 2.124690 2.133110 2.133103 1.513854 2.134221 11 12 13 14 15 11 H 0.000000 12 H 1.787033 0.000000 13 C 2.707545 3.429022 0.000000 14 H 3.688771 4.234826 1.093538 0.000000 15 H 2.463834 3.689593 1.093539 1.777517 0.000000 16 C 3.284402 3.932603 1.459884 2.106701 2.106701 17 N 4.061344 4.615258 2.619368 3.173967 3.173952 18 N 2.132617 2.124608 1.526556 2.132050 2.132044 16 17 18 16 C 0.000000 17 N 1.159612 0.000000 18 N 2.472059 3.476391 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4768503 1.7563548 1.7395573 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9039930231 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 off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393784825 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 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=85045772. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.66D+01 3.91D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.96D+01 1.95D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 4.03D-01 8.78D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 6.26D-04 3.16D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.34D-07 1.61D-04. 22 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.38D-10 5.84D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.03D-13 1.74D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.71D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 296 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 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. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51516 -10.47141 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93738 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71780 -0.66919 -0.65226 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18185 -0.14118 -0.12383 -0.08297 -0.07805 Alpha virt. eigenvalues -- -0.07104 -0.06117 -0.04152 -0.03689 -0.03557 Alpha virt. eigenvalues -- -0.02099 -0.02020 -0.01676 0.00417 0.01283 Alpha virt. eigenvalues -- 0.02379 0.03358 0.03897 0.17188 0.27896 Alpha virt. eigenvalues -- 0.27961 0.28843 0.29384 0.34991 0.36058 Alpha virt. eigenvalues -- 0.39373 0.41898 0.44263 0.47135 0.49033 Alpha virt. eigenvalues -- 0.51997 0.52646 0.54754 0.57844 0.58818 Alpha virt. eigenvalues -- 0.60939 0.61926 0.63655 0.64208 0.66894 Alpha virt. eigenvalues -- 0.68193 0.68247 0.69545 0.71482 0.72656 Alpha virt. eigenvalues -- 0.73277 0.74515 0.77622 0.77828 0.80149 Alpha virt. eigenvalues -- 0.81858 0.82384 0.99765 1.02748 1.09788 Alpha virt. eigenvalues -- 1.24665 1.25284 1.26095 1.26314 1.29065 Alpha virt. eigenvalues -- 1.30697 1.34491 1.37105 1.45176 1.52363 Alpha virt. eigenvalues -- 1.55021 1.59997 1.60939 1.61381 1.63378 Alpha virt. eigenvalues -- 1.65756 1.66715 1.68692 1.68967 1.76405 Alpha virt. eigenvalues -- 1.77189 1.81546 1.82004 1.82648 1.83815 Alpha virt. eigenvalues -- 1.86012 1.86805 1.89068 1.89092 1.90519 Alpha virt. eigenvalues -- 1.90864 1.92024 1.94657 1.97169 2.07530 Alpha virt. eigenvalues -- 2.10264 2.11244 2.16832 2.20413 2.21358 Alpha virt. eigenvalues -- 2.31452 2.38775 2.40799 2.43289 2.43651 Alpha virt. eigenvalues -- 2.45530 2.46551 2.47895 2.49439 2.53353 Alpha virt. eigenvalues -- 2.61613 2.65551 2.67044 2.67453 2.71159 Alpha virt. eigenvalues -- 2.71228 2.73175 2.76829 2.80019 2.94405 Alpha virt. eigenvalues -- 2.99816 3.03131 3.03352 3.15003 3.19419 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22345 3.23269 3.29892 Alpha virt. eigenvalues -- 3.31089 3.90474 3.97320 4.09731 4.30700 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953274 0.389950 0.388594 0.387877 -0.043524 -0.003011 2 H 0.389950 0.490822 -0.022771 -0.020523 -0.002945 0.002970 3 H 0.388594 -0.022771 0.497741 -0.021643 -0.002730 -0.000380 4 H 0.387877 -0.020523 -0.021643 0.469159 0.003517 -0.000007 5 C -0.043524 -0.002945 -0.002730 0.003517 4.926278 0.391936 6 H -0.003011 0.002970 -0.000380 -0.000007 0.391936 0.488291 7 H 0.003739 0.000032 0.000012 -0.000174 0.389362 -0.022235 8 H -0.002934 -0.000404 0.003110 0.000025 0.389363 -0.022236 9 C -0.044263 -0.003296 0.003664 -0.002679 -0.043522 -0.003010 10 H -0.002680 -0.000364 0.000029 0.002656 0.003517 -0.000007 11 H 0.003664 0.000031 -0.000188 0.000029 -0.002730 -0.000381 12 H -0.003295 0.003286 0.000031 -0.000364 -0.002945 0.002969 13 C -0.042339 0.003877 -0.001301 -0.006130 -0.045830 0.003615 14 H -0.002912 -0.000047 0.003114 -0.000257 -0.002245 -0.000018 15 H 0.003576 -0.000144 0.000015 0.000104 -0.002246 -0.000018 16 C -0.005730 0.000176 -0.001201 0.009695 0.004182 -0.000216 17 N -0.001585 0.000025 -0.000019 0.002230 -0.000043 0.000000 18 N 0.229826 -0.028160 -0.029745 -0.027986 0.234910 -0.028068 7 8 9 10 11 12 1 C 0.003739 -0.002934 -0.044263 -0.002680 0.003664 -0.003295 2 H 0.000032 -0.000404 -0.003296 -0.000364 0.000031 0.003286 3 H 0.000012 0.003110 0.003664 0.000029 -0.000188 0.000031 4 H -0.000174 0.000025 -0.002679 0.002656 0.000029 -0.000364 5 C 0.389362 0.389363 -0.043522 0.003517 -0.002730 -0.002945 6 H -0.022235 -0.022236 -0.003010 -0.000007 -0.000381 0.002969 7 H 0.495954 -0.023091 -0.002935 0.000025 0.003111 -0.000404 8 H -0.023091 0.495955 0.003739 -0.000174 0.000012 0.000032 9 C -0.002935 0.003739 4.953267 0.387877 0.388593 0.389952 10 H 0.000025 -0.000174 0.387877 0.469164 -0.021644 -0.020524 11 H 0.003111 0.000012 0.388593 -0.021644 0.497744 -0.022771 12 H -0.000404 0.000032 0.389952 -0.020524 -0.022771 0.490816 13 C -0.003095 -0.003097 -0.042340 -0.006129 -0.001305 0.003877 14 H -0.000471 0.003453 0.003576 0.000104 0.000015 -0.000144 15 H 0.003452 -0.000470 -0.002912 -0.000258 0.003115 -0.000047 16 C 0.000126 0.000126 -0.005730 0.009694 -0.001199 0.000176 17 N 0.000001 0.000001 -0.001584 0.002229 -0.000019 0.000025 18 N -0.028746 -0.028746 0.229828 -0.027986 -0.029743 -0.028159 13 14 15 16 17 18 1 C -0.042339 -0.002912 0.003576 -0.005730 -0.001585 0.229826 2 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028160 3 H -0.001301 0.003114 0.000015 -0.001201 -0.000019 -0.029745 4 H -0.006130 -0.000257 0.000104 0.009695 0.002230 -0.027986 5 C -0.045830 -0.002245 -0.002246 0.004182 -0.000043 0.234910 6 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028068 7 H -0.003095 -0.000471 0.003452 0.000126 0.000001 -0.028746 8 H -0.003097 0.003453 -0.000470 0.000126 0.000001 -0.028746 9 C -0.042340 0.003576 -0.002912 -0.005730 -0.001584 0.229828 10 H -0.006129 0.000104 -0.000258 0.009694 0.002229 -0.027986 11 H -0.001305 0.000015 0.003115 -0.001199 -0.000019 -0.029743 12 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028159 13 C 5.056457 0.386238 0.386236 0.258804 -0.080162 0.221276 14 H 0.386238 0.471615 -0.020932 -0.029264 -0.000375 -0.031009 15 H 0.386236 -0.020932 0.471613 -0.029262 -0.000375 -0.031010 16 C 0.258804 -0.029264 -0.029262 4.680709 0.792267 -0.037517 17 N -0.080162 -0.000375 -0.000375 0.792267 6.682984 -0.001095 18 N 0.221276 -0.031009 -0.031010 -0.037517 -0.001095 6.853241 Mulliken charges: 1 1 C -0.208224 2 H 0.187486 3 H 0.183668 4 H 0.204474 5 C -0.194304 6 H 0.189805 7 H 0.185336 8 H 0.185336 9 C -0.208225 10 H 0.204472 11 H 0.183666 12 H 0.187490 13 C -0.088652 14 H 0.219561 15 H 0.219562 16 C 0.354163 17 N -0.394504 18 N -0.411110 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367404 5 C 0.366174 9 C 0.367403 13 C 0.350470 16 C 0.354163 17 N -0.394504 18 N -0.411110 APT charges: 1 1 C 0.163379 2 H 0.059245 3 H 0.053217 4 H 0.072497 5 C 0.196328 6 H 0.057193 7 H 0.054113 8 H 0.054112 9 C 0.163385 10 H 0.072499 11 H 0.053216 12 H 0.059247 13 C 0.364660 14 H 0.057235 15 H 0.057237 16 C -0.058128 17 N -0.117275 18 N -0.362160 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348338 5 C 0.361745 9 C 0.348347 13 C 0.479132 16 C -0.058128 17 N -0.117275 18 N -0.362160 Electronic spatial extent (au): = 2442.4794 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8415 Y= 7.4405 Z= -4.6052 Tot= 9.5565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9637 YY= -22.9280 ZZ= -30.2024 XY= -1.8498 XZ= 3.6707 YZ= -7.1307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5990 YY= 9.4367 ZZ= 2.1623 XY= -1.8498 XZ= 3.6707 YZ= -7.1307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 305.0178 YYY= -188.5148 ZZZ= 95.4754 XYY= 80.7717 XXY= -111.6679 XXZ= 42.2806 XZZ= 68.1632 YZZ= -63.5436 YYZ= 22.0401 XYZ= 1.7321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.4825 YYYY= -1069.7576 ZZZZ= -365.4449 XXXY= 805.4613 XXXZ= -293.3379 YYYX= 559.3832 YYYZ= 181.1508 ZZZX= -203.2820 ZZZY= 196.2648 XXYY= -567.1062 XXZZ= -305.2367 YYZZ= -237.7669 XXYZ= 107.4338 YYXZ= -77.7192 ZZXY= 176.6433 N-N= 3.159039930231D+02 E-N=-1.330066867679D+03 KE= 3.033942440575D+02 Exact polarizability: 70.335 -4.432 54.644 0.017 -0.005 52.336 Approx polarizability: 107.956 -2.676 74.442 0.030 -0.004 72.361 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 --- -0.0011 -0.0009 -0.0006 11.5632 16.3811 17.7005 Low frequencies --- 91.6739 155.1420 217.4807 Diagonal vibrational polarizability: 2.6676804 10.9850661 21.2328433 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 -- 91.6565 155.1330 217.4311 Red. masses -- 3.0324 5.4409 1.0777 Frc consts -- 0.0150 0.0771 0.0300 IR Inten -- 6.1466 8.5320 0.3964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 -0.07 0.13 -0.16 -0.01 -0.03 0.00 -0.01 2 1 -0.03 0.10 0.08 0.26 -0.11 -0.02 -0.29 -0.10 -0.17 3 1 -0.33 0.17 -0.05 0.06 -0.12 0.00 0.23 -0.18 -0.01 4 1 -0.13 -0.05 -0.24 0.13 -0.30 0.00 -0.03 0.28 0.12 5 6 0.00 0.00 0.12 0.02 0.14 0.00 0.00 0.00 0.03 6 1 0.00 0.00 0.10 0.18 0.20 0.00 0.00 0.00 0.40 7 1 0.10 0.05 0.19 -0.06 0.20 0.00 0.03 -0.31 -0.14 8 1 -0.10 -0.05 0.19 -0.06 0.20 0.00 -0.03 0.31 -0.14 9 6 0.13 -0.06 -0.07 0.13 -0.16 0.01 0.03 0.00 -0.01 10 1 0.13 0.04 -0.24 0.13 -0.30 0.00 0.03 -0.27 0.12 11 1 0.33 -0.17 -0.05 0.06 -0.12 0.00 -0.22 0.18 -0.01 12 1 0.03 -0.10 0.08 0.26 -0.10 0.02 0.29 0.10 -0.17 13 6 0.00 0.00 -0.19 -0.12 -0.13 0.00 0.00 0.00 -0.02 14 1 0.11 0.12 -0.31 -0.14 -0.11 0.00 -0.03 0.00 -0.01 15 1 -0.11 -0.12 -0.31 -0.14 -0.11 0.00 0.03 0.00 -0.01 16 6 0.00 0.00 0.02 -0.12 -0.05 0.00 0.00 0.00 -0.03 17 7 0.00 0.00 0.26 -0.11 0.44 0.00 0.00 0.00 0.05 18 7 0.00 0.00 -0.05 0.02 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 287.1338 289.0693 327.1293 Red. masses -- 1.0362 1.0476 3.0530 Frc consts -- 0.0503 0.0516 0.1925 IR Inten -- 0.0768 0.1045 0.7253 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.14 -0.08 2 1 -0.31 -0.13 -0.21 0.19 0.06 0.10 -0.09 -0.15 -0.22 3 1 0.37 -0.24 0.00 -0.20 0.12 0.00 -0.09 -0.28 0.01 4 1 0.01 0.34 0.22 0.00 -0.21 -0.13 -0.08 -0.12 -0.12 5 6 0.01 0.01 0.00 0.00 0.00 -0.02 -0.07 0.23 0.00 6 1 0.01 0.01 -0.01 0.00 0.00 0.43 0.17 0.32 0.00 7 1 0.01 0.02 0.01 -0.01 -0.39 -0.25 -0.18 0.31 0.00 8 1 0.01 0.00 0.01 0.01 0.39 -0.26 -0.18 0.31 0.00 9 6 0.02 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.14 0.08 10 1 0.01 0.33 -0.21 0.00 0.23 -0.15 -0.08 -0.12 0.12 11 1 0.36 -0.23 0.01 0.22 -0.13 0.00 -0.09 -0.28 -0.01 12 1 -0.30 -0.12 0.21 -0.21 -0.07 0.11 -0.09 -0.15 0.22 13 6 -0.02 0.00 0.00 0.00 0.00 0.04 0.07 0.03 0.00 14 1 -0.02 0.00 0.00 -0.01 -0.04 0.07 0.14 -0.02 0.00 15 1 -0.02 0.00 0.00 0.01 0.04 0.07 0.14 -0.02 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.03 0.11 0.15 0.00 17 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.11 -0.07 0.00 18 7 0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 7 8 9 A A A Frequencies -- 354.1487 378.3153 417.5467 Red. masses -- 2.7569 2.7124 3.5263 Frc consts -- 0.2037 0.2287 0.3622 IR Inten -- 0.0271 0.0437 0.4226 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.13 0.02 -0.04 0.02 0.02 0.13 -0.09 -0.02 2 1 0.32 -0.06 -0.09 -0.02 0.03 0.08 0.29 -0.03 -0.17 3 1 0.13 -0.14 0.03 -0.10 0.07 0.02 0.15 -0.14 0.00 4 1 0.15 -0.31 0.09 -0.04 0.01 -0.05 0.13 -0.27 0.09 5 6 0.00 0.00 0.15 0.00 0.00 -0.07 -0.05 -0.15 0.00 6 1 0.00 0.00 0.27 0.00 0.00 -0.18 -0.27 -0.23 0.00 7 1 0.12 -0.06 0.16 -0.07 0.06 -0.06 0.06 -0.23 0.00 8 1 -0.12 0.06 0.16 0.07 -0.06 -0.06 0.06 -0.23 0.00 9 6 -0.15 0.13 0.02 0.04 -0.02 0.02 0.13 -0.09 0.02 10 1 -0.15 0.31 0.09 0.04 -0.01 -0.05 0.13 -0.27 -0.09 11 1 -0.13 0.14 0.03 0.10 -0.07 0.02 0.15 -0.14 0.00 12 1 -0.32 0.06 -0.09 0.02 -0.03 0.08 0.29 -0.03 0.17 13 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.05 0.16 0.00 14 1 -0.05 0.14 -0.19 -0.38 -0.23 0.41 0.01 0.11 0.00 15 1 0.05 -0.14 -0.19 0.38 0.23 0.41 0.01 0.11 0.00 16 6 0.00 0.00 -0.19 0.00 0.00 -0.32 -0.07 0.31 0.00 17 7 0.00 0.00 0.06 0.00 0.00 0.16 -0.09 -0.07 0.00 18 7 0.00 0.00 0.03 0.00 0.00 0.01 -0.06 0.06 0.00 10 11 12 A A A Frequencies -- 435.8931 442.6474 571.1463 Red. masses -- 2.6744 2.3020 4.0954 Frc consts -- 0.2994 0.2657 0.7871 IR Inten -- 0.8491 0.0327 1.7745 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.18 0.10 0.12 -0.09 -0.06 0.00 0.06 2 1 0.10 0.04 0.29 0.11 0.12 0.01 -0.22 -0.07 0.31 3 1 0.22 0.21 0.01 0.18 0.22 -0.18 -0.12 0.12 0.02 4 1 0.06 0.01 0.39 0.10 0.11 0.04 -0.06 0.18 -0.09 5 6 -0.16 0.06 0.00 0.00 0.00 0.15 0.27 0.03 0.00 6 1 -0.01 0.11 0.00 0.00 0.00 0.24 0.41 0.08 0.00 7 1 -0.22 0.11 0.01 0.25 0.03 0.26 0.16 0.09 0.00 8 1 -0.22 0.11 -0.01 -0.25 -0.03 0.26 0.16 0.09 0.00 9 6 0.06 0.02 -0.18 -0.10 -0.12 -0.09 -0.06 0.00 -0.06 10 1 0.06 0.00 -0.39 -0.10 -0.11 0.04 -0.06 0.18 0.09 11 1 0.22 0.20 -0.01 -0.18 -0.22 -0.18 -0.12 0.12 -0.02 12 1 0.10 0.04 -0.29 -0.11 -0.12 0.01 -0.21 -0.07 -0.31 13 6 0.02 -0.08 0.00 0.00 0.00 0.08 -0.03 -0.10 0.00 14 1 0.08 -0.12 0.00 -0.07 -0.24 0.25 0.04 -0.14 -0.02 15 1 0.09 -0.12 0.01 0.07 0.24 0.25 0.04 -0.14 0.02 16 6 0.06 0.08 0.00 0.00 0.00 0.04 -0.11 0.31 0.00 17 7 0.06 -0.03 0.00 0.00 0.00 0.00 -0.14 -0.06 0.00 18 7 -0.12 -0.10 0.00 0.00 0.00 -0.15 0.12 -0.17 0.00 13 14 15 A A A Frequencies -- 745.8675 894.8783 911.8703 Red. masses -- 4.2090 3.2284 2.6599 Frc consts -- 1.3796 1.5232 1.3031 IR Inten -- 0.2732 27.9904 19.4164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.23 0.05 -0.01 -0.05 -0.07 -0.11 0.14 2 1 -0.03 -0.11 0.13 -0.15 -0.10 0.27 0.00 -0.08 0.16 3 1 -0.07 -0.16 0.25 -0.03 0.13 -0.10 0.05 0.05 -0.01 4 1 -0.09 -0.17 0.23 0.05 0.20 -0.20 -0.07 -0.09 0.21 5 6 0.15 0.01 0.00 -0.18 -0.05 0.00 0.00 0.00 -0.05 6 1 0.15 0.01 0.00 0.26 0.11 0.00 0.00 0.00 0.08 7 1 0.16 0.01 0.00 -0.32 0.09 0.03 0.27 0.02 0.07 8 1 0.16 0.01 0.00 -0.32 0.09 -0.03 -0.27 -0.02 0.07 9 6 -0.09 -0.13 -0.23 0.05 -0.01 0.05 0.07 0.11 0.14 10 1 -0.09 -0.17 -0.23 0.05 0.20 0.20 0.07 0.09 0.21 11 1 -0.07 -0.16 -0.25 -0.03 0.13 0.10 -0.05 -0.05 -0.01 12 1 -0.03 -0.11 -0.13 -0.15 -0.10 -0.27 0.00 0.08 0.16 13 6 0.01 0.30 0.00 0.07 0.25 0.00 0.00 0.00 -0.15 14 1 -0.07 0.32 0.02 0.09 0.17 0.04 -0.14 -0.45 0.17 15 1 -0.07 0.32 -0.03 0.09 0.17 -0.04 0.14 0.45 0.17 16 6 0.01 -0.12 0.00 -0.05 -0.05 0.00 0.00 0.00 0.07 17 7 0.01 0.03 0.00 -0.07 0.01 0.00 0.00 0.00 -0.01 18 7 0.00 0.05 0.00 0.15 -0.21 0.00 0.00 0.00 -0.21 16 17 18 A A A Frequencies -- 963.6631 991.4763 1008.6707 Red. masses -- 2.9512 2.8959 1.5874 Frc consts -- 1.6147 1.6773 0.9516 IR Inten -- 13.9148 20.8788 2.3185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.12 -0.03 0.02 -0.03 -0.01 -0.06 0.02 2 1 0.10 0.07 0.02 0.16 0.10 -0.16 -0.08 -0.09 0.28 3 1 0.20 0.18 -0.30 0.12 0.00 -0.08 0.04 0.19 -0.15 4 1 -0.02 -0.10 0.27 -0.03 -0.16 0.22 -0.02 0.10 0.06 5 6 0.18 -0.05 0.00 0.07 -0.01 0.00 0.00 0.00 -0.04 6 1 0.45 0.05 0.00 0.24 0.05 0.00 0.00 0.00 0.11 7 1 -0.05 0.10 0.00 -0.05 0.08 0.01 0.23 0.02 0.06 8 1 -0.05 0.10 0.00 -0.05 0.08 -0.01 -0.24 -0.02 0.06 9 6 -0.01 0.03 0.12 -0.03 0.02 0.03 0.01 0.06 0.02 10 1 -0.02 -0.10 -0.27 -0.03 -0.16 -0.22 0.02 -0.10 0.06 11 1 0.20 0.18 0.30 0.12 0.00 0.08 -0.04 -0.19 -0.15 12 1 0.10 0.07 -0.02 0.16 0.10 0.16 0.08 0.09 0.28 13 6 -0.14 0.12 0.00 0.31 0.01 0.00 0.00 0.00 0.16 14 1 -0.16 0.08 0.03 0.45 -0.11 0.00 0.32 0.34 -0.17 15 1 -0.16 0.08 -0.03 0.45 -0.11 0.00 -0.32 -0.34 -0.17 16 6 0.06 -0.02 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.08 17 7 0.09 0.00 0.00 -0.17 0.01 0.00 0.00 0.00 0.01 18 7 -0.19 -0.14 0.00 -0.11 0.01 0.00 0.00 0.00 -0.09 19 20 21 A A A Frequencies -- 1078.2729 1139.6814 1140.6951 Red. masses -- 1.1929 1.3253 1.3167 Frc consts -- 0.8172 1.0142 1.0094 IR Inten -- 0.0041 0.9668 0.1805 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.04 -0.01 0.05 0.04 0.06 -0.06 -0.03 2 1 -0.14 -0.05 -0.09 0.08 0.10 -0.27 -0.20 -0.18 0.38 3 1 -0.22 -0.17 0.27 -0.02 -0.19 0.19 -0.08 0.20 -0.13 4 1 0.06 0.10 -0.35 -0.01 -0.12 -0.03 0.06 0.27 -0.16 5 6 0.00 0.00 -0.08 -0.02 -0.12 0.00 0.00 0.00 0.02 6 1 0.00 0.00 0.18 0.57 0.09 0.00 0.00 0.00 -0.04 7 1 0.37 0.06 0.10 -0.29 0.19 0.08 -0.08 -0.01 -0.02 8 1 -0.37 -0.06 0.10 -0.30 0.19 -0.08 0.08 0.01 -0.02 9 6 -0.06 -0.02 0.04 -0.01 0.05 -0.04 -0.06 0.06 -0.03 10 1 -0.06 -0.10 -0.35 -0.01 -0.12 0.04 -0.06 -0.27 -0.16 11 1 0.22 0.17 0.27 -0.02 -0.18 -0.19 0.08 -0.20 -0.13 12 1 0.14 0.05 -0.09 0.08 0.09 0.27 0.20 0.18 0.38 13 6 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.07 14 1 0.00 -0.01 0.00 -0.12 0.05 -0.01 -0.30 0.04 0.05 15 1 0.00 0.01 0.00 -0.12 0.05 0.01 0.30 -0.04 0.05 16 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.05 17 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 7 0.00 0.00 0.00 0.05 0.02 0.00 0.00 0.00 0.05 22 23 24 A A A Frequencies -- 1222.0225 1259.9737 1296.8382 Red. masses -- 1.2973 1.8148 1.9452 Frc consts -- 1.1414 1.6974 1.9275 IR Inten -- 0.0141 1.1412 0.3458 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 0.10 0.06 0.03 -0.06 0.09 0.01 2 1 -0.12 -0.08 0.02 -0.23 -0.07 -0.13 0.16 0.17 -0.28 3 1 -0.12 -0.02 0.11 -0.27 -0.16 0.32 0.15 -0.22 0.11 4 1 0.05 0.10 -0.20 0.10 0.04 -0.35 -0.05 -0.30 0.08 5 6 0.00 0.00 0.10 0.05 0.01 0.00 -0.03 0.10 0.00 6 1 0.00 0.00 -0.19 -0.04 -0.02 0.00 -0.34 -0.02 0.00 7 1 -0.36 -0.08 -0.08 0.01 -0.03 -0.03 0.19 -0.20 -0.09 8 1 0.36 0.08 -0.08 0.01 -0.03 0.03 0.19 -0.20 0.09 9 6 -0.04 0.01 0.03 0.10 0.06 -0.03 -0.06 0.09 -0.01 10 1 -0.04 -0.10 -0.20 0.10 0.04 0.35 -0.05 -0.30 -0.08 11 1 0.12 0.02 0.11 -0.27 -0.16 -0.32 0.15 -0.23 -0.11 12 1 0.12 0.08 0.02 -0.23 -0.07 0.13 0.16 0.17 0.28 13 6 0.00 0.00 0.01 -0.02 0.05 0.00 -0.03 0.05 0.00 14 1 0.39 -0.27 -0.02 0.17 -0.16 0.03 0.01 -0.05 0.03 15 1 -0.39 0.27 -0.02 0.17 -0.16 -0.03 0.01 -0.05 -0.03 16 6 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.08 -0.16 -0.08 0.00 0.10 -0.18 0.00 25 26 27 A A A Frequencies -- 1333.7884 1395.3588 1454.8580 Red. masses -- 1.4904 1.3706 1.1413 Frc consts -- 1.5621 1.5723 1.4233 IR Inten -- 3.2662 7.6681 8.4971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.02 0.01 0.01 0.02 0.04 -0.05 2 1 -0.04 0.01 -0.16 -0.05 -0.02 -0.07 -0.20 -0.07 0.33 3 1 -0.01 -0.04 0.09 -0.04 0.03 0.01 -0.17 -0.28 0.22 4 1 0.00 -0.06 -0.14 0.02 0.00 -0.07 0.02 -0.23 0.33 5 6 0.00 0.00 0.07 0.03 0.03 0.00 0.00 0.00 0.01 6 1 0.00 0.00 -0.23 -0.21 -0.06 0.00 0.02 0.01 -0.05 7 1 -0.16 -0.10 -0.06 -0.10 -0.04 -0.08 0.01 -0.02 -0.01 8 1 0.16 0.10 -0.06 -0.10 -0.04 0.08 0.02 0.02 -0.01 9 6 0.00 -0.01 0.06 0.02 0.01 -0.01 -0.02 -0.04 -0.06 10 1 0.00 0.06 -0.14 0.02 0.00 0.07 -0.02 0.24 0.34 11 1 0.01 0.04 0.09 -0.04 0.03 -0.01 0.18 0.29 0.23 12 1 0.04 -0.01 -0.16 -0.05 -0.02 0.07 0.21 0.07 0.35 13 6 0.00 0.00 0.04 0.14 -0.06 0.00 0.00 0.00 0.00 14 1 -0.40 0.44 -0.02 -0.46 0.46 -0.02 -0.02 0.03 -0.01 15 1 0.40 -0.44 -0.02 -0.46 0.46 0.01 0.02 -0.03 0.00 16 6 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.16 -0.05 -0.06 0.00 0.00 0.00 -0.04 28 29 30 A A A Frequencies -- 1454.9344 1474.8206 1485.8308 Red. masses -- 1.1444 1.0944 1.0422 Frc consts -- 1.4273 1.4025 1.3557 IR Inten -- 8.3845 2.6932 0.3509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.00 0.01 -0.01 0.03 0.00 0.01 2 1 0.09 0.03 -0.25 0.03 0.01 0.15 -0.30 -0.12 -0.27 3 1 0.09 0.20 -0.14 0.06 -0.13 0.05 -0.19 0.29 -0.08 4 1 -0.01 0.13 -0.24 0.00 0.00 -0.03 0.02 -0.20 0.15 5 6 -0.08 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.03 6 1 0.40 0.17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.36 7 1 0.42 -0.09 0.12 0.16 0.14 0.16 -0.16 0.19 0.03 8 1 0.42 -0.10 -0.12 0.16 0.14 -0.16 0.16 -0.19 0.03 9 6 0.00 -0.02 -0.04 0.00 0.01 0.01 -0.03 0.00 0.01 10 1 0.00 0.11 0.21 0.00 0.00 0.03 -0.02 0.20 0.15 11 1 0.07 0.17 0.12 0.06 -0.13 -0.05 0.19 -0.29 -0.07 12 1 0.07 0.02 0.23 0.03 0.01 -0.15 0.30 0.12 -0.27 13 6 0.01 -0.01 0.00 0.07 0.04 0.00 0.00 0.00 0.00 14 1 -0.03 0.07 -0.03 -0.36 -0.33 0.38 -0.01 0.01 0.00 15 1 -0.03 0.07 0.03 -0.36 -0.33 -0.38 0.01 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.04 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1496.0797 1496.5750 1502.9920 Red. masses -- 1.0400 1.0552 1.1430 Frc consts -- 1.3716 1.3925 1.5213 IR Inten -- 0.1986 3.0615 3.4250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.02 -0.04 0.04 2 1 -0.17 -0.05 0.19 0.07 0.02 0.02 0.27 0.09 -0.22 3 1 0.40 -0.10 -0.09 -0.23 -0.05 0.11 0.09 0.13 -0.10 4 1 0.00 -0.33 -0.33 0.01 0.15 0.24 -0.02 0.29 -0.22 5 6 0.00 0.00 -0.02 -0.02 0.04 0.00 0.06 0.01 0.00 6 1 -0.01 0.00 0.22 0.37 0.17 0.00 -0.20 -0.09 0.00 7 1 -0.10 0.12 0.03 -0.03 -0.40 -0.25 -0.30 -0.03 -0.16 8 1 0.10 -0.11 0.02 -0.03 -0.40 0.25 -0.30 -0.03 0.16 9 6 0.01 -0.03 0.01 0.01 -0.01 0.03 -0.02 -0.04 -0.04 10 1 0.00 0.32 -0.32 0.01 0.16 -0.25 -0.02 0.29 0.22 11 1 -0.39 0.10 -0.08 -0.25 -0.04 -0.11 0.09 0.13 0.10 12 1 0.16 0.05 0.19 0.08 0.02 -0.01 0.27 0.09 0.21 13 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.03 0.00 14 1 0.01 -0.01 0.00 -0.10 -0.08 0.10 -0.03 -0.19 0.13 15 1 -0.01 0.02 0.00 -0.10 -0.08 -0.10 -0.03 -0.19 -0.13 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1520.2782 1520.9574 1533.1923 Red. masses -- 1.0549 1.0525 1.0572 Frc consts -- 1.4365 1.4345 1.4642 IR Inten -- 46.4257 34.3683 60.6735 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.02 2 1 -0.29 -0.11 -0.33 0.24 0.09 0.10 -0.20 -0.07 0.14 3 1 -0.18 0.35 -0.12 -0.04 -0.16 0.11 0.32 -0.01 -0.11 4 1 0.01 -0.21 0.17 -0.01 0.24 0.02 0.00 -0.30 -0.27 5 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 6 1 -0.07 -0.02 0.00 0.00 0.00 0.55 0.21 0.09 0.00 7 1 -0.04 0.03 0.00 -0.29 0.29 0.04 -0.13 -0.25 -0.20 8 1 -0.04 0.03 0.00 0.29 -0.29 0.04 -0.13 -0.25 0.20 9 6 0.02 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.02 -0.02 10 1 0.01 -0.21 -0.17 0.01 -0.24 0.02 0.00 -0.30 0.27 11 1 -0.18 0.35 0.12 0.04 0.17 0.11 0.32 -0.01 0.12 12 1 -0.29 -0.11 0.33 -0.24 -0.09 0.10 -0.20 -0.07 -0.14 13 6 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.00 0.00 14 1 -0.07 -0.15 0.13 -0.05 0.05 0.00 -0.03 -0.06 0.05 15 1 -0.07 -0.15 -0.13 0.05 -0.05 0.00 -0.03 -0.06 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.04 0.01 0.00 0.00 0.00 -0.04 -0.01 0.05 0.00 37 38 39 A A A Frequencies -- 2384.4615 3088.1958 3089.8810 Red. masses -- 12.6088 1.0389 1.0457 Frc consts -- 42.2380 5.8375 5.8822 IR Inten -- 7.6284 0.6482 0.1628 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 -0.01 0.02 2 1 0.00 0.00 0.00 0.03 -0.07 0.00 -0.08 0.21 0.01 3 1 0.00 0.00 0.00 0.03 0.04 0.06 -0.09 -0.13 -0.21 4 1 0.00 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 5 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 6 1 0.00 0.00 0.00 -0.15 0.43 0.00 0.07 -0.21 0.00 7 1 0.00 0.00 0.00 -0.14 -0.23 0.40 0.07 0.10 -0.18 8 1 0.00 0.00 0.00 -0.14 -0.23 -0.40 0.07 0.10 0.18 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.00 0.00 -0.06 0.00 0.00 0.20 0.00 0.00 11 1 0.00 0.00 0.00 0.03 0.04 -0.06 -0.08 -0.12 0.20 12 1 0.00 0.00 0.00 0.03 -0.07 0.00 -0.08 0.20 -0.01 13 6 -0.10 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.04 0.00 14 1 -0.06 -0.01 0.01 0.14 0.17 0.31 0.19 0.23 0.43 15 1 -0.06 -0.01 -0.01 0.14 0.17 -0.31 0.19 0.23 -0.43 16 6 0.80 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 -0.58 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3090.3443 3097.0529 3145.5576 Red. masses -- 1.0302 1.0362 1.1090 Frc consts -- 5.7967 5.8557 6.4650 IR Inten -- 0.4506 0.3195 2.1295 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 2 1 0.15 -0.37 -0.01 -0.12 0.30 0.01 -0.01 0.02 0.00 3 1 0.15 0.21 0.34 -0.12 -0.17 -0.29 0.00 0.01 0.01 4 1 -0.39 0.00 -0.01 0.32 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.08 0.22 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 -0.08 -0.12 0.21 -0.01 -0.01 0.02 8 1 0.00 0.00 0.00 -0.08 -0.12 -0.21 0.01 0.01 0.02 9 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 0.39 0.00 -0.01 0.32 0.00 0.00 -0.01 0.00 0.00 11 1 -0.15 -0.21 0.35 -0.12 -0.17 0.29 0.00 -0.01 0.01 12 1 -0.15 0.38 -0.02 -0.12 0.30 -0.01 0.01 -0.02 0.00 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.10 14 1 0.00 0.00 0.00 -0.10 -0.12 -0.22 -0.26 -0.31 -0.57 15 1 0.01 0.01 -0.01 -0.10 -0.12 0.22 0.27 0.31 -0.57 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3190.0603 3192.0870 3193.0824 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6512 6.6628 6.6630 IR Inten -- 0.0020 0.0703 0.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.01 0.04 0.02 -0.01 -0.04 -0.03 2 1 0.10 -0.25 -0.01 0.12 -0.29 -0.01 -0.13 0.32 0.01 3 1 -0.12 -0.17 -0.27 -0.13 -0.18 -0.29 0.14 0.20 0.33 4 1 -0.12 0.00 0.00 -0.09 0.01 0.00 0.08 -0.01 0.00 5 6 0.00 0.00 -0.07 0.00 -0.07 0.00 0.00 0.00 -0.06 6 1 0.00 0.00 -0.01 -0.20 0.58 0.00 0.00 0.01 -0.01 7 1 -0.16 -0.27 0.45 0.09 0.13 -0.24 -0.13 -0.21 0.36 8 1 0.16 0.27 0.45 0.08 0.12 0.23 0.13 0.22 0.36 9 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.04 -0.03 10 1 0.11 0.00 0.00 -0.09 0.01 0.00 -0.08 0.01 0.00 11 1 0.12 0.16 -0.27 -0.12 -0.17 0.28 -0.14 -0.20 0.33 12 1 -0.10 0.24 -0.01 0.12 -0.28 0.01 0.13 -0.32 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3196.3254 3198.3239 3202.2225 Red. masses -- 1.1088 1.1099 1.1092 Frc consts -- 6.6745 6.6890 6.7016 IR Inten -- 0.0351 0.0029 0.3799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 -0.06 0.02 -0.01 -0.06 0.03 -0.01 2 1 -0.09 0.22 0.00 0.13 -0.35 -0.02 0.15 -0.40 -0.02 3 1 0.14 0.20 0.32 0.05 0.09 0.13 0.02 0.05 0.07 4 1 0.23 0.00 0.00 0.57 0.01 0.01 0.54 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 6 1 -0.18 0.52 0.00 0.00 0.00 0.00 0.05 -0.13 0.00 7 1 0.08 0.12 -0.22 -0.01 -0.02 0.03 -0.01 -0.02 0.04 8 1 0.08 0.12 0.22 0.01 0.02 0.03 -0.01 -0.02 -0.04 9 6 -0.02 -0.04 0.03 0.06 -0.02 -0.01 -0.06 0.03 0.00 10 1 0.23 0.00 0.00 -0.57 -0.01 0.01 0.54 0.01 -0.01 11 1 0.14 0.20 -0.33 -0.05 -0.09 0.13 0.02 0.05 -0.07 12 1 -0.10 0.23 0.00 -0.13 0.35 -0.02 0.15 -0.40 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.127441027.549341037.47155 X 0.87701 0.48046 -0.00083 Y -0.48046 0.87702 0.00060 Z 0.00102 -0.00013 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21485 0.08429 0.08349 Rotational constants (GHZ): 4.47685 1.75635 1.73956 Zero-point vibrational energy 426818.1 (Joules/Mol) 102.01198 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.87 223.20 312.83 413.12 415.91 (Kelvin) 470.67 509.54 544.31 600.76 627.15 636.87 821.75 1073.14 1287.53 1311.98 1386.49 1426.51 1451.25 1551.39 1639.75 1641.20 1758.22 1812.82 1865.86 1919.02 2007.61 2093.21 2093.32 2121.94 2137.78 2152.52 2153.23 2162.47 2187.34 2188.32 2205.92 3430.70 4443.22 4445.64 4446.31 4455.96 4525.75 4589.78 4592.70 4594.13 4598.79 4601.67 4607.28 Zero-point correction= 0.162566 (Hartree/Particle) Thermal correction to Energy= 0.170775 Thermal correction to Enthalpy= 0.171719 Thermal correction to Gibbs Free Energy= 0.130754 Sum of electronic and zero-point Energies= -306.231218 Sum of electronic and thermal Energies= -306.223010 Sum of electronic and thermal Enthalpies= -306.222066 Sum of electronic and thermal Free Energies= -306.263031 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.163 30.242 86.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.386 24.280 18.974 Vibration 1 0.602 1.955 3.624 Vibration 2 0.620 1.897 2.608 Vibration 3 0.646 1.815 1.980 Vibration 4 0.684 1.698 1.491 Vibration 5 0.686 1.694 1.479 Vibration 6 0.711 1.621 1.274 Vibration 7 0.730 1.567 1.148 Vibration 8 0.749 1.516 1.046 Vibration 9 0.781 1.432 0.900 Vibration 10 0.796 1.392 0.840 Vibration 11 0.802 1.377 0.818 Vibration 12 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.720516D-60 -60.142357 -138.482894 Total V=0 0.429395D+15 14.632857 33.693398 Vib (Bot) 0.791903D-73 -73.101328 -168.322029 Vib (Bot) 1 0.224256D+01 0.350744 0.807618 Vib (Bot) 2 0.130510D+01 0.115643 0.266278 Vib (Bot) 3 0.910705D+00 -0.040622 -0.093536 Vib (Bot) 4 0.667044D+00 -0.175845 -0.404899 Vib (Bot) 5 0.661884D+00 -0.179218 -0.412666 Vib (Bot) 6 0.572175D+00 -0.242471 -0.558311 Vib (Bot) 7 0.519558D+00 -0.284366 -0.654777 Vib (Bot) 8 0.478485D+00 -0.320131 -0.737130 Vib (Bot) 9 0.421313D+00 -0.375395 -0.864378 Vib (Bot) 10 0.397884D+00 -0.400244 -0.921595 Vib (Bot) 11 0.389715D+00 -0.409253 -0.942340 Vib (Bot) 12 0.269162D+00 -0.569986 -1.312440 Vib (V=0) 0.471939D+02 1.673885 3.854264 Vib (V=0) 1 0.279762D+01 0.446789 1.028771 Vib (V=0) 2 0.189760D+01 0.278204 0.640589 Vib (V=0) 3 0.153893D+01 0.187220 0.431090 Vib (V=0) 4 0.133364D+01 0.125037 0.287909 Vib (V=0) 5 0.132951D+01 0.123692 0.284812 Vib (V=0) 6 0.125986D+01 0.100321 0.230999 Vib (V=0) 7 0.122107D+01 0.086740 0.199727 Vib (V=0) 8 0.119206D+01 0.076298 0.175684 Vib (V=0) 9 0.115384D+01 0.062145 0.143094 Vib (V=0) 10 0.113899D+01 0.056521 0.130144 Vib (V=0) 11 0.113394D+01 0.054589 0.125697 Vib (V=0) 12 0.106785D+01 0.028508 0.065643 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234670D+06 5.370457 12.365934 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003095 -0.000002915 -0.000001208 2 1 0.000000671 0.000001292 0.000001367 3 1 -0.000000552 -0.000001453 0.000000451 4 1 0.000000787 -0.000000904 0.000000941 5 6 0.000003590 0.000000137 0.000000213 6 1 -0.000003514 0.000001565 -0.000000322 7 1 -0.000002538 0.000001699 -0.000000433 8 1 -0.000002504 0.000000775 -0.000000350 9 6 0.000003358 -0.000001939 0.000001434 10 1 -0.000000724 0.000000274 -0.000000316 11 1 -0.000000771 -0.000001436 -0.000000034 12 1 -0.000000133 0.000002199 -0.000001344 13 6 -0.000003945 -0.000015202 0.000000401 14 1 0.000000701 0.000004748 -0.000000144 15 1 0.000000680 0.000004637 0.000000926 16 6 0.000000252 0.000004702 -0.000002610 17 7 -0.000002018 -0.000003327 0.000000547 18 7 0.000003565 0.000005149 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015202 RMS 0.000002971 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 --- 0.00105 0.00246 0.00327 0.00344 0.00615 Eigenvalues --- 0.01026 0.01216 0.01566 0.01705 0.02454 Eigenvalues --- 0.02946 0.05336 0.06347 0.06434 0.06538 Eigenvalues --- 0.06728 0.06913 0.07501 0.08055 0.08669 Eigenvalues --- 0.10288 0.10843 0.11027 0.11045 0.11921 Eigenvalues --- 0.12748 0.12793 0.15823 0.18599 0.19370 Eigenvalues --- 0.19888 0.23004 0.39745 0.42204 0.42505 Eigenvalues --- 0.55587 0.62417 0.65468 0.65734 0.76086 Eigenvalues --- 0.77913 0.83286 0.87302 0.90380 0.91580 Eigenvalues --- 0.93425 0.94041 2.74531 Angle between quadratic step and forces= 80.01 degrees. Linear search not attempted -- first point. TrRot= -0.000031 -0.000005 0.000015 -0.000002 -0.000012 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.49240 0.00000 0.00000 0.00011 0.00008 -3.49232 Y1 1.64421 0.00000 0.00000 -0.00007 -0.00006 1.64415 Z1 0.52553 0.00000 0.00000 0.00006 0.00003 0.52556 X2 -2.74804 0.00000 0.00000 0.00017 0.00013 -2.74791 Y2 -0.27552 0.00000 0.00000 -0.00004 -0.00004 -0.27556 Z2 0.48588 0.00000 0.00000 0.00002 0.00000 0.48589 X3 -2.80114 0.00000 0.00000 0.00012 0.00007 -2.80107 Y3 2.63751 0.00000 0.00000 -0.00009 -0.00008 2.63743 Z3 2.19340 0.00000 0.00000 0.00006 0.00004 2.19345 X4 -5.55123 0.00000 0.00000 0.00011 0.00008 -5.55116 Y4 1.61036 0.00000 0.00000 -0.00013 -0.00012 1.61024 Z4 0.51696 0.00000 0.00000 0.00013 0.00008 0.51704 X5 0.28325 0.00000 0.00000 -0.00001 -0.00001 0.28324 Y5 3.08884 0.00000 0.00000 0.00002 0.00001 3.08885 Z5 -1.81013 0.00000 0.00000 -0.00006 -0.00005 -1.81017 X6 0.98720 0.00000 0.00000 -0.00004 -0.00005 0.98715 Y6 1.15363 0.00000 0.00000 0.00001 0.00000 1.15364 Z6 -1.80827 0.00000 0.00000 -0.00015 -0.00012 -1.80839 X7 0.93130 0.00000 0.00000 -0.00011 -0.00009 0.93121 Y7 4.07133 0.00000 0.00000 0.00007 0.00007 4.07139 Z7 -3.50144 0.00000 0.00000 -0.00007 -0.00004 -3.50148 X8 0.92815 0.00000 0.00000 0.00002 0.00001 0.92816 Y8 4.07340 0.00000 0.00000 -0.00002 -0.00003 4.07337 Z8 -0.11882 0.00000 0.00000 -0.00006 -0.00003 -0.11885 X9 -3.48811 0.00000 0.00000 -0.00008 -0.00005 -3.48817 Y9 1.64119 0.00000 0.00000 0.00000 0.00001 1.64120 Z9 -4.15089 0.00000 0.00000 0.00007 0.00004 -4.15085 X10 -5.54697 0.00000 0.00000 -0.00008 -0.00005 -5.54702 Y10 1.60767 0.00000 0.00000 -0.00001 0.00000 1.60767 Z10 -4.14623 0.00000 0.00000 0.00014 0.00009 -4.14614 X11 -2.79350 0.00000 0.00000 -0.00016 -0.00012 -2.79361 Y11 2.63213 0.00000 0.00000 0.00001 0.00002 2.63214 Z11 -5.81877 0.00000 0.00000 0.00004 0.00002 -5.81875 X12 -2.74414 0.00000 0.00000 -0.00006 -0.00004 -2.74418 Y12 -0.27860 0.00000 0.00000 0.00002 0.00002 -0.27858 Z12 -4.10723 0.00000 0.00000 0.00001 -0.00001 -4.10724 X13 -3.53619 0.00000 0.00000 -0.00001 0.00000 -3.53619 Y13 5.73049 -0.00002 0.00000 -0.00003 -0.00003 5.73047 Z13 -1.81536 0.00000 0.00000 0.00011 0.00008 -1.81528 X14 -2.78187 0.00000 0.00000 -0.00013 -0.00014 -2.78201 Y14 6.66906 0.00000 0.00000 -0.00006 -0.00005 6.66900 Z14 -0.13593 0.00000 0.00000 0.00019 0.00017 -0.13576 X15 -2.77929 0.00000 0.00000 0.00014 0.00017 -2.77912 Y15 6.66669 0.00000 0.00000 0.00011 0.00011 6.66680 Z15 -3.49495 0.00000 0.00000 0.00024 0.00023 -3.49472 X16 -6.29294 0.00000 0.00000 0.00000 0.00001 -6.29293 Y16 5.83623 0.00000 0.00000 0.00005 0.00007 5.83630 Z16 -1.81755 0.00000 0.00000 -0.00013 -0.00019 -1.81773 X17 -8.48392 0.00000 0.00000 0.00000 0.00001 -8.48391 Y17 5.87657 0.00000 0.00000 0.00007 0.00009 5.87666 Z17 -1.81931 0.00000 0.00000 -0.00030 -0.00038 -1.81969 X18 -2.57214 0.00000 0.00000 0.00000 0.00000 -2.57214 Y18 3.01158 0.00001 0.00000 0.00000 0.00000 3.01158 Z18 -1.81272 0.00000 0.00000 0.00005 0.00003 -1.81269 Item Value Threshold Converged? 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FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 11 minutes 35.5 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 15:35:18 2013.