Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83645/Gau-29465.inp" -scrdir="/home/scan-user-1/run/83645/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29466. 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 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5771471.cx1b/rwf --------------------------------------------------------------------- # freq b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conver=9 --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; --------------------------- S6(NH)2 Gap 6311G Frequency --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.69514 -1.42306 0.47287 S -2.26155 0.43289 -0.37145 S -0.00076 2.43986 -0.17882 S 2.26129 0.43433 -0.37146 S 1.69601 -1.42205 0.47288 S 0.00068 -2.16084 -0.54913 N 1.39591 1.66844 0.40877 H 1.70807 1.91543 1.33966 N -1.39696 1.66759 0.40874 H -1.70926 1.91436 1.33965 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 16 0 -1.695136 -1.423060 0.472866 2 16 0 -2.261552 0.432886 -0.371453 3 16 0 -0.000763 2.439859 -0.178824 4 16 0 2.261292 0.434327 -0.371464 5 16 0 1.696012 -1.422048 0.472882 6 16 0 0.000683 -2.160841 -0.549125 7 7 0 1.395909 1.668441 0.408765 8 1 0 1.708068 1.915432 1.339659 9 7 0 -1.396962 1.667594 0.408743 10 1 0 -1.709261 1.914360 1.339652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.116185 0.000000 3 S 4.268225 3.029227 0.000000 4 S 4.451528 4.522844 3.029218 0.000000 5 S 3.391148 4.451516 4.268266 2.116268 0.000000 6 S 2.112957 3.446258 4.615579 3.446275 2.112925 7 N 4.372190 3.938573 1.700306 1.697257 3.105688 8 H 4.845478 4.569872 2.345404 2.329736 3.448220 9 N 3.105666 1.697270 1.700294 3.938590 4.372241 10 H 3.448172 2.329736 2.345396 4.569869 4.845492 6 7 8 9 10 6 S 0.000000 7 N 4.186599 0.000000 8 H 4.806108 1.012428 0.000000 9 N 4.186626 2.792871 3.251037 0.000000 10 H 4.806106 3.251016 3.417329 1.012431 0.000000 Stoichiometry H2N2S6 Framework group C1[X(H2N2S6)] Deg. of freedom 24 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 16 0 -1.695123 -1.423075 0.472866 2 16 0 -2.261556 0.432866 -0.371453 3 16 0 -0.000785 2.439859 -0.178824 4 16 0 2.261288 0.434347 -0.371464 5 16 0 1.696025 -1.422033 0.472882 6 16 0 0.000702 -2.160841 -0.549125 7 7 0 1.395894 1.668454 0.408765 8 1 0 1.708051 1.915447 1.339659 9 7 0 -1.396977 1.667581 0.408743 10 1 0 -1.709278 1.914345 1.339652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8307581 0.8239679 0.4442182 Standard basis: 6-311G(d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 356 primitive gaussians, 212 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.3097144040 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 204 RedAO= T EigKep= 1.36D-02 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=223612437. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -2499.99811590 A.U. after 17 cycles NFock= 17 Conv=0.51D-09 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 204 NOA= 56 NOB= 56 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=223460951. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.51D-14 3.03D-09 XBig12= 2.39D+02 5.56D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.51D-14 3.03D-09 XBig12= 7.85D+01 1.47D+00. 30 vectors produced by pass 2 Test12= 2.51D-14 3.03D-09 XBig12= 2.95D+00 3.48D-01. 30 vectors produced by pass 3 Test12= 2.51D-14 3.03D-09 XBig12= 1.17D-01 9.16D-02. 30 vectors produced by pass 4 Test12= 2.51D-14 3.03D-09 XBig12= 8.59D-04 5.29D-03. 30 vectors produced by pass 5 Test12= 2.51D-14 3.03D-09 XBig12= 3.86D-06 3.83D-04. 24 vectors produced by pass 6 Test12= 2.51D-14 3.03D-09 XBig12= 7.46D-09 2.04D-05. 3 vectors produced by pass 7 Test12= 2.51D-14 3.03D-09 XBig12= 1.04D-11 6.13D-07. 3 vectors produced by pass 8 Test12= 2.51D-14 3.03D-09 XBig12= 1.66D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 210 with 33 vectors. Isotropic polarizability for W= 0.000000 127.56 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) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -88.92467 -88.91740 -88.91740 -88.90527 -88.90239 Alpha occ. eigenvalues -- -88.90238 -14.38350 -14.38350 -8.00510 -7.99941 Alpha occ. eigenvalues -- -7.99940 -7.98871 -7.98619 -7.98614 -5.97095 Alpha occ. eigenvalues -- -5.96618 -5.96446 -5.96446 -5.96029 -5.96029 Alpha occ. eigenvalues -- -5.95671 -5.95302 -5.95170 -5.95170 -5.95050 Alpha occ. eigenvalues -- -5.95049 -5.94945 -5.94658 -5.94658 -5.94166 Alpha occ. eigenvalues -- -5.93937 -5.93936 -0.97980 -0.93897 -0.84898 Alpha occ. eigenvalues -- -0.79138 -0.77772 -0.68193 -0.67555 -0.61623 Alpha occ. eigenvalues -- -0.55242 -0.50220 -0.49748 -0.45205 -0.43006 Alpha occ. eigenvalues -- -0.39018 -0.38919 -0.38323 -0.35009 -0.30186 Alpha occ. eigenvalues -- -0.29800 -0.28432 -0.27478 -0.27228 -0.27107 Alpha occ. eigenvalues -- -0.26642 Alpha virt. eigenvalues -- -0.08330 -0.07679 -0.04247 -0.04195 -0.03786 Alpha virt. eigenvalues -- -0.01538 0.03876 0.04287 0.04467 0.07176 Alpha virt. eigenvalues -- 0.13480 0.14012 0.14033 0.14721 0.14886 Alpha virt. eigenvalues -- 0.15877 0.16228 0.17913 0.18321 0.18712 Alpha virt. eigenvalues -- 0.20824 0.21047 0.21397 0.22535 0.23742 Alpha virt. eigenvalues -- 0.25363 0.25733 0.25789 0.33201 0.34592 Alpha virt. eigenvalues -- 0.38850 0.45760 0.49997 0.51492 0.53860 Alpha virt. eigenvalues -- 0.55493 0.57083 0.57987 0.58716 0.59054 Alpha virt. eigenvalues -- 0.60591 0.60910 0.63260 0.64050 0.64130 Alpha virt. eigenvalues -- 0.65834 0.66573 0.68741 0.69882 0.72414 Alpha virt. eigenvalues -- 0.74685 0.76129 0.76168 0.79246 0.80217 Alpha virt. eigenvalues -- 0.82139 0.83456 0.84962 0.86874 0.87265 Alpha virt. eigenvalues -- 0.87584 0.88099 0.89489 0.90257 0.91973 Alpha virt. eigenvalues -- 0.93109 0.97602 1.00551 1.03572 1.04948 Alpha virt. eigenvalues -- 1.05743 1.06067 1.08398 1.15918 1.31307 Alpha virt. eigenvalues -- 1.32375 1.50832 1.51446 1.52363 1.54478 Alpha virt. eigenvalues -- 1.55993 1.56512 1.59933 1.62270 1.64270 Alpha virt. eigenvalues -- 1.64565 1.66232 1.67078 1.67705 1.70338 Alpha virt. eigenvalues -- 1.73566 1.79757 1.80203 1.82520 1.83225 Alpha virt. eigenvalues -- 1.84942 1.90241 1.96233 2.02709 2.16321 Alpha virt. eigenvalues -- 2.28891 2.29835 2.34190 2.39897 2.44104 Alpha virt. eigenvalues -- 2.47249 2.47663 2.56994 2.87470 2.91688 Alpha virt. eigenvalues -- 3.65720 3.71901 3.82231 3.93771 4.30388 Alpha virt. eigenvalues -- 4.36269 7.42909 7.62551 7.63331 7.66247 Alpha virt. eigenvalues -- 7.71478 7.74705 17.13860 17.14140 17.14572 Alpha virt. eigenvalues -- 17.17622 17.17709 17.20637 17.21827 17.22136 Alpha virt. eigenvalues -- 17.24245 17.25017 17.26572 17.27629 17.27732 Alpha virt. eigenvalues -- 17.30431 17.31584 17.34070 17.35077 17.35210 Alpha virt. eigenvalues -- 35.33469 35.33751 188.53797 188.74277 188.75810 Alpha virt. eigenvalues -- 188.79419 188.86494 188.87858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.075101 0.043756 -0.002401 -0.003076 -0.055880 0.025957 2 S 0.043756 15.783072 -0.076233 0.008324 -0.003075 -0.051641 3 S -0.002401 -0.076233 15.572464 -0.076237 -0.002401 0.008422 4 S -0.003076 0.008324 -0.076237 15.783062 0.043761 -0.051642 5 S -0.055880 -0.003075 -0.002401 0.043761 16.075095 0.025967 6 S 0.025957 -0.051641 0.008422 -0.051642 0.025967 16.060963 7 N 0.002891 0.002506 0.139259 0.151388 -0.040942 0.001066 8 H 0.000277 -0.001416 -0.055180 -0.068502 -0.000883 -0.001000 9 N -0.040942 0.151373 0.139262 0.002507 0.002891 0.001065 10 H -0.000882 -0.068503 -0.055180 -0.001416 0.000277 -0.001000 7 8 9 10 1 S 0.002891 0.000277 -0.040942 -0.000882 2 S 0.002506 -0.001416 0.151373 -0.068503 3 S 0.139259 -0.055180 0.139262 -0.055180 4 S 0.151388 -0.068502 0.002507 -0.001416 5 S -0.040942 -0.000883 0.002891 0.000277 6 S 0.001066 -0.001000 0.001065 -0.001000 7 N 7.100806 0.334833 -0.040358 -0.001813 8 H 0.334833 0.502514 -0.001812 0.003599 9 N -0.040358 -0.001812 7.100816 0.334832 10 H -0.001813 0.003599 0.334832 0.502517 Mulliken charges: 1 1 S -0.044800 2 S 0.211836 3 S 0.408226 4 S 0.211832 5 S -0.044808 6 S -0.018156 7 N -0.649636 8 H 0.287570 9 N -0.649633 10 H 0.287568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.044800 2 S 0.211836 3 S 0.408226 4 S 0.211832 5 S -0.044808 6 S -0.018156 7 N -0.362065 9 N -0.362065 APT charges: 1 1 S -0.075480 2 S 0.275763 3 S 0.530785 4 S 0.275765 5 S -0.075499 6 S -0.053206 7 N -0.564979 8 H 0.125915 9 N -0.564975 10 H 0.125912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.075480 2 S 0.275763 3 S 0.530785 4 S 0.275765 5 S -0.075499 6 S -0.053206 7 N -0.439065 9 N -0.439063 Electronic spatial extent (au): = 2340.0341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 2.0922 Z= 2.0829 Tot= 2.9522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.6061 YY= -91.2956 ZZ= -89.1495 XY= 0.0002 XZ= -0.0017 YZ= 5.0893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9223 YY= -0.6119 ZZ= 1.5342 XY= 0.0002 XZ= -0.0017 YZ= 5.0893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0121 YYY= 15.4749 ZZZ= 10.5460 XYY= 0.0032 XXY= 12.2955 XXZ= 4.8188 XZZ= -0.0037 YZZ= 11.7014 YYZ= 6.8968 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1575.7034 YYYY= -1548.1497 ZZZZ= -231.2936 XXXY= -0.0211 XXXZ= -0.0192 YYYX= 0.0191 YYYZ= 8.8336 ZZZX= -0.0076 ZZZY= 23.8798 XXYY= -500.5975 XXZZ= -274.5470 YYZZ= -272.5207 XXYZ= 18.7450 YYXZ= 0.0095 ZZXY= 0.0000 N-N= 9.603097144040D+02 E-N=-7.861073186228D+03 KE= 2.496490284322D+03 Exact polarizability: 149.454 -0.001 152.538 0.001 -2.894 80.683 Approx polarizability: 259.106 -0.007 277.614 0.002 -7.659 137.549 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 --- -5.3609 -4.5789 -4.2218 -0.0028 -0.0021 -0.0019 Low frequencies --- 88.7031 93.3789 163.4470 Diagonal vibrational polarizability: 21.9547065 27.0073842 3.9658048 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 -- 88.7030 93.3781 163.4470 Red. masses -- 25.9992 13.1844 21.2432 Frc consts -- 0.1205 0.0677 0.3344 IR Inten -- 0.5167 0.0295 4.1301 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.05 0.05 -0.17 -0.20 -0.21 0.16 0.11 -0.28 2 16 -0.27 -0.02 0.33 0.04 0.01 0.11 -0.18 0.24 0.15 3 16 0.00 -0.22 -0.39 0.02 0.00 0.00 -0.10 0.00 0.00 4 16 0.27 -0.02 0.33 0.04 -0.01 -0.11 -0.18 -0.24 -0.15 5 16 -0.05 -0.05 0.05 -0.17 0.20 0.21 0.16 -0.11 0.28 6 16 0.00 0.35 -0.33 0.03 0.00 0.00 0.31 0.00 0.00 7 7 -0.01 0.01 -0.04 0.24 0.22 -0.24 -0.19 -0.25 -0.13 8 1 -0.15 0.26 -0.06 0.29 0.23 -0.26 0.12 0.01 -0.30 9 7 0.01 0.01 -0.04 0.24 -0.22 0.24 -0.19 0.25 0.13 10 1 0.15 0.26 -0.06 0.29 -0.23 0.26 0.12 -0.01 0.30 4 5 6 A A A Frequencies -- 167.2265 211.0908 255.8038 Red. masses -- 22.8290 25.1798 13.3579 Frc consts -- 0.3761 0.6611 0.5150 IR Inten -- 0.3799 5.5718 13.2890 Atom AN X Y Z X Y Z X Y Z 1 16 -0.27 0.12 -0.03 0.26 0.11 0.24 0.05 0.25 0.01 2 16 -0.27 0.00 -0.18 0.17 -0.23 -0.18 0.08 0.02 -0.11 3 16 0.00 -0.31 0.18 0.00 -0.05 0.18 -0.29 0.00 0.00 4 16 0.27 0.00 -0.18 -0.17 -0.23 -0.18 0.08 -0.02 0.11 5 16 0.27 0.12 -0.03 -0.26 0.11 0.24 0.05 -0.25 -0.01 6 16 0.00 0.29 0.23 0.00 0.42 -0.23 -0.03 0.00 0.00 7 7 0.11 -0.23 0.02 0.05 -0.13 -0.07 0.09 0.27 -0.30 8 1 0.15 -0.29 0.03 0.22 -0.19 -0.11 0.02 0.34 -0.29 9 7 -0.11 -0.23 0.02 -0.05 -0.13 -0.07 0.09 -0.27 0.30 10 1 -0.15 -0.29 0.03 -0.22 -0.19 -0.11 0.02 -0.34 0.29 7 8 9 A A A Frequencies -- 257.4337 285.3895 335.4797 Red. masses -- 20.9667 21.0967 17.2734 Frc consts -- 0.8187 1.0124 1.1454 IR Inten -- 8.3032 14.3333 2.3902 Atom AN X Y Z X Y Z X Y Z 1 16 0.28 0.21 0.00 0.10 0.25 -0.07 -0.10 -0.08 0.01 2 16 -0.31 -0.01 -0.01 0.17 0.12 0.02 0.36 0.04 0.04 3 16 0.00 -0.03 0.15 0.00 -0.40 -0.18 -0.22 0.00 0.00 4 16 0.31 -0.01 -0.01 -0.17 0.12 0.02 0.36 -0.04 -0.04 5 16 -0.28 0.21 0.00 -0.10 0.25 -0.07 -0.10 0.08 -0.01 6 16 0.00 -0.37 -0.07 0.00 -0.12 0.00 -0.02 0.00 0.00 7 7 0.19 0.02 -0.09 -0.29 -0.27 0.29 -0.29 -0.34 -0.15 8 1 -0.09 -0.37 0.10 -0.05 0.15 0.09 -0.15 -0.14 -0.26 9 7 -0.19 0.02 -0.09 0.29 -0.27 0.29 -0.29 0.34 0.15 10 1 0.09 -0.37 0.10 0.05 0.15 0.09 -0.15 0.14 0.26 10 11 12 A A A Frequencies -- 368.7424 400.7527 405.7440 Red. masses -- 31.0321 7.3104 29.8577 Frc consts -- 2.4860 0.6917 2.8961 IR Inten -- 0.0832 4.5973 7.6431 Atom AN X Y Z X Y Z X Y Z 1 16 0.36 -0.30 -0.06 0.00 0.03 0.00 0.34 -0.35 0.04 2 16 -0.02 0.24 -0.14 -0.07 -0.05 0.01 -0.12 0.35 -0.18 3 16 -0.09 0.00 0.00 0.00 0.25 -0.02 0.00 -0.05 -0.01 4 16 -0.02 -0.24 0.14 0.07 -0.05 0.01 0.12 0.35 -0.18 5 16 0.36 0.30 0.06 0.00 0.03 0.00 -0.34 -0.35 0.04 6 16 -0.58 0.00 0.00 0.00 0.02 0.02 0.00 0.16 0.24 7 7 -0.01 0.04 -0.09 -0.29 -0.25 -0.03 -0.11 -0.14 0.06 8 1 -0.07 0.00 -0.06 -0.41 -0.38 0.04 0.06 0.09 -0.06 9 7 -0.01 -0.04 0.09 0.29 -0.25 -0.03 0.11 -0.14 0.06 10 1 -0.07 0.00 0.06 0.41 -0.38 0.04 -0.06 0.09 -0.06 13 14 15 A A A Frequencies -- 430.0594 439.9178 497.7583 Red. masses -- 19.9854 22.0142 1.1382 Frc consts -- 2.1778 2.5101 0.1661 IR Inten -- 0.9398 17.8640 83.2667 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 0.17 -0.27 -0.20 -0.04 0.33 0.00 0.01 -0.02 2 16 0.07 -0.30 0.17 -0.05 0.19 -0.14 0.01 0.00 0.03 3 16 0.05 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 4 16 0.06 0.30 -0.17 0.05 0.19 -0.14 0.01 0.00 -0.03 5 16 0.10 -0.17 0.27 0.20 -0.04 0.33 0.00 -0.01 0.02 6 16 -0.36 0.00 0.00 0.00 -0.24 -0.43 0.00 0.00 0.00 7 7 -0.04 -0.09 0.10 -0.10 -0.10 0.03 0.02 0.03 0.00 8 1 0.30 0.28 -0.11 0.23 0.25 -0.18 -0.40 -0.50 0.29 9 7 -0.04 0.09 -0.10 0.10 -0.10 0.03 0.02 -0.03 0.00 10 1 0.30 -0.28 0.11 -0.23 0.25 -0.18 -0.40 0.50 -0.29 16 17 18 A A A Frequencies -- 552.8238 703.8300 711.6970 Red. masses -- 1.1396 8.6595 10.4758 Frc consts -- 0.2052 2.5274 3.1263 IR Inten -- 100.0062 13.2344 12.8678 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 2 16 0.02 0.02 -0.01 -0.04 -0.07 -0.07 0.08 0.10 0.12 3 16 0.00 -0.03 -0.02 0.29 0.00 0.00 0.00 -0.14 0.20 4 16 -0.02 0.02 -0.01 -0.04 0.07 0.07 -0.08 0.10 0.12 5 16 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 6 16 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 7 7 0.02 0.03 0.00 -0.23 0.02 -0.34 -0.09 -0.08 -0.45 8 1 -0.42 -0.48 0.29 -0.44 -0.21 -0.21 -0.12 -0.11 -0.44 9 7 -0.02 0.03 0.00 -0.23 -0.02 0.34 0.09 -0.08 -0.45 10 1 0.42 -0.48 0.29 -0.44 0.21 0.21 0.12 -0.11 -0.44 19 20 21 A A A Frequencies -- 746.9569 820.2953 1345.7363 Red. masses -- 8.9123 9.9869 1.0804 Frc consts -- 2.9297 3.9593 1.1528 IR Inten -- 35.6224 81.0795 0.4231 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 2 16 -0.09 -0.11 -0.10 0.07 0.08 0.06 0.00 0.00 -0.01 3 16 -0.09 0.00 0.00 0.00 0.14 -0.11 0.00 0.00 0.00 4 16 -0.09 0.11 0.10 -0.07 0.08 0.06 0.00 0.00 0.01 5 16 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.28 -0.33 -0.17 0.38 -0.35 -0.01 -0.04 0.03 0.00 8 1 0.11 -0.48 -0.08 0.35 -0.28 -0.01 0.53 -0.46 -0.06 9 7 0.28 0.33 0.17 -0.38 -0.35 -0.01 -0.04 -0.03 0.00 10 1 0.11 0.48 0.08 -0.35 -0.28 -0.01 0.53 0.46 0.06 22 23 24 A A A Frequencies -- 1360.9908 3554.1385 3555.9080 Red. masses -- 1.0818 1.0767 1.0768 Frc consts -- 1.1806 8.0136 8.0222 IR Inten -- 1.4873 51.5802 12.0070 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.04 0.03 0.00 -0.02 -0.01 -0.05 0.02 0.01 0.05 8 1 0.52 -0.47 -0.05 0.22 0.17 0.64 -0.22 -0.18 -0.65 9 7 0.04 0.03 0.00 0.02 -0.01 -0.05 0.02 -0.01 -0.05 10 1 -0.52 -0.47 -0.05 -0.22 0.18 0.65 -0.22 0.17 0.64 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 16 and mass 31.97207 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 221.85423 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2172.402782190.305154062.73565 X 1.00000 -0.00009 0.00000 Y 0.00009 0.99995 0.00974 Z 0.00000 -0.00974 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03987 0.03954 0.02132 Rotational constants (GHZ): 0.83076 0.82397 0.44422 Zero-point vibrational energy 106188.3 (Joules/Mol) 25.37962 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.62 134.35 235.16 240.60 303.71 (Kelvin) 368.04 370.39 410.61 482.68 530.54 576.59 583.77 618.76 632.94 716.16 795.39 1012.65 1023.97 1074.70 1180.22 1936.21 1958.16 5113.61 5116.15 Zero-point correction= 0.040445 (Hartree/Particle) Thermal correction to Energy= 0.050656 Thermal correction to Enthalpy= 0.051600 Thermal correction to Gibbs Free Energy= 0.003717 Sum of electronic and zero-point Energies= -2499.957671 Sum of electronic and thermal Energies= -2499.947460 Sum of electronic and thermal Enthalpies= -2499.946516 Sum of electronic and thermal Free Energies= -2499.994399 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.787 35.151 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.093 Rotational 0.889 2.981 31.336 Vibrational 30.010 29.190 27.349 Vibration 1 0.602 1.957 3.688 Vibration 2 0.602 1.954 3.588 Vibration 3 0.623 1.887 2.510 Vibration 4 0.624 1.883 2.466 Vibration 5 0.643 1.824 2.034 Vibration 6 0.666 1.753 1.690 Vibration 7 0.667 1.750 1.679 Vibration 8 0.683 1.701 1.501 Vibration 9 0.717 1.605 1.234 Vibration 10 0.741 1.536 1.085 Vibration 11 0.767 1.468 0.960 Vibration 12 0.771 1.458 0.942 Vibration 13 0.791 1.405 0.858 Vibration 14 0.800 1.383 0.827 Vibration 15 0.853 1.255 0.664 Vibration 16 0.908 1.134 0.538 Q Log10(Q) Ln(Q) Total Bot 0.195148D-01 -1.709636 -3.936583 Total V=0 0.782948D+17 16.893733 38.899257 Vib (Bot) 0.954616D-16 -16.020171 -36.887808 Vib (Bot) 1 0.231842D+01 0.365193 0.840888 Vib (Bot) 2 0.220054D+01 0.342529 0.788701 Vib (Bot) 3 0.123556D+01 0.091865 0.211528 Vib (Bot) 4 0.120619D+01 0.081416 0.187467 Vib (Bot) 5 0.940492D+00 -0.026645 -0.061352 Vib (Bot) 6 0.760856D+00 -0.118697 -0.273311 Vib (Bot) 7 0.755441D+00 -0.121800 -0.280454 Vib (Bot) 8 0.671752D+00 -0.172791 -0.397866 Vib (Bot) 9 0.555065D+00 -0.255656 -0.588670 Vib (Bot) 10 0.494153D+00 -0.306139 -0.704910 Vib (Bot) 11 0.444509D+00 -0.352120 -0.810785 Vib (Bot) 12 0.437428D+00 -0.359093 -0.826843 Vib (Bot) 13 0.405132D+00 -0.392404 -0.903543 Vib (Bot) 14 0.392988D+00 -0.405621 -0.933976 Vib (Bot) 15 0.330843D+00 -0.480378 -1.106111 Vib (Bot) 16 0.283104D+00 -0.548053 -1.261939 Vib (V=0) 0.382999D+03 2.583198 5.948033 Vib (V=0) 1 0.287173D+01 0.458143 1.054914 Vib (V=0) 2 0.275663D+01 0.440378 1.014008 Vib (V=0) 3 0.183290D+01 0.263138 0.605899 Vib (V=0) 4 0.180572D+01 0.256650 0.590957 Vib (V=0) 5 0.156514D+01 0.194554 0.447976 Vib (V=0) 6 0.141044D+01 0.149355 0.343902 Vib (V=0) 7 0.140592D+01 0.147961 0.340692 Vib (V=0) 8 0.133741D+01 0.126264 0.290733 Vib (V=0) 9 0.124706D+01 0.095887 0.220788 Vib (V=0) 10 0.120298D+01 0.080260 0.184806 Vib (V=0) 11 0.116902D+01 0.067822 0.156166 Vib (V=0) 12 0.116434D+01 0.066079 0.152152 Vib (V=0) 13 0.114353D+01 0.058248 0.134121 Vib (V=0) 14 0.113596D+01 0.055361 0.127474 Vib (V=0) 15 0.109955D+01 0.041214 0.094899 Vib (V=0) 16 0.107459D+01 0.031241 0.071935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.129884D+09 8.113557 18.682155 Rotational 0.157390D+07 6.196978 14.269070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000003578 0.000000204 2 16 -0.000001954 0.000003142 -0.000005087 3 16 0.000001728 0.000002184 0.000002007 4 16 -0.000001971 -0.000009452 0.000003766 5 16 0.000005137 0.000008263 -0.000006447 6 16 -0.000000980 0.000000360 -0.000007694 7 7 -0.000000758 0.000002747 0.000002596 8 1 0.000000015 -0.000001776 0.000002225 9 7 -0.000001761 -0.000000371 0.000007472 10 1 0.000000772 -0.000001519 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009452 RMS 0.000003890 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 --- 0.00407 0.00752 0.01213 0.01623 0.02394 Eigenvalues --- 0.02431 0.04406 0.04429 0.05723 0.08363 Eigenvalues --- 0.08598 0.10695 0.10824 0.14113 0.16346 Eigenvalues --- 0.19788 0.22172 0.23629 0.29634 0.32697 Eigenvalues --- 0.39257 0.45884 0.99520 1.00165 Angle between quadratic step and forces= 61.05 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000013 -0.000006 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.20334 0.00000 0.00000 -0.00001 -0.00002 -3.20336 Y1 -2.68919 0.00000 0.00000 -0.00001 0.00000 -2.68919 Z1 0.89359 0.00000 0.00000 0.00001 0.00000 0.89359 X2 -4.27371 0.00000 0.00000 0.00001 0.00001 -4.27370 Y2 0.81804 0.00000 0.00000 0.00002 0.00003 0.81807 Z2 -0.70194 -0.00001 0.00000 -0.00005 -0.00006 -0.70200 X3 -0.00144 0.00000 0.00000 0.00001 0.00001 -0.00144 Y3 4.61067 0.00000 0.00000 0.00002 0.00003 4.61070 Z3 -0.33793 0.00000 0.00000 0.00002 0.00001 -0.33792 X4 4.27322 0.00000 0.00000 -0.00003 -0.00003 4.27320 Y4 0.82076 -0.00001 0.00000 -0.00004 -0.00003 0.82073 Z4 -0.70197 0.00000 0.00000 -0.00002 -0.00002 -0.70198 X5 3.20500 0.00001 0.00000 0.00002 0.00002 3.20502 Y5 -2.68728 0.00001 0.00000 0.00008 0.00009 -2.68719 Z5 0.89362 -0.00001 0.00000 0.00000 -0.00001 0.89361 X6 0.00129 0.00000 0.00000 -0.00002 -0.00002 0.00127 Y6 -4.08340 0.00000 0.00000 -0.00002 -0.00001 -4.08341 Z6 -1.03770 -0.00001 0.00000 0.00002 0.00002 -1.03768 X7 2.63789 0.00000 0.00000 0.00002 0.00002 2.63791 Y7 3.15290 0.00000 0.00000 0.00003 0.00005 3.15294 Z7 0.77245 0.00000 0.00000 -0.00002 -0.00002 0.77243 X8 3.22778 0.00000 0.00000 -0.00004 -0.00004 3.22774 Y8 3.61964 0.00000 0.00000 -0.00009 -0.00008 3.61956 Z8 2.53159 0.00000 0.00000 0.00004 0.00003 2.53162 X9 -2.63988 0.00000 0.00000 0.00001 0.00001 -2.63987 Y9 3.15130 0.00000 0.00000 -0.00002 -0.00001 3.15129 Z9 0.77241 0.00001 0.00000 0.00002 0.00001 0.77242 X10 -3.23004 0.00000 0.00000 0.00004 0.00003 -3.23000 Y10 3.61762 0.00000 0.00000 -0.00009 -0.00007 3.61754 Z10 2.53158 0.00000 0.00000 0.00005 0.00004 2.53161 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.037564D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 17:04:58 2013.