Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83644/Gau-29167.inp" -scrdir="/home/scan-user-1/run/83644/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29171. 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.5771470.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 Adj 6311G Frequency --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.96468 -2.00699 0.41869 S -2.07549 -0.51425 -0.57364 S -1.87631 1.33616 0.47822 S 1.87586 1.33678 -0.47822 S 2.07566 -0.51356 0.57364 S 0.96535 -2.00669 -0.41869 N 0.6699 2.33118 0.18135 H 0.80678 2.63104 1.13799 N -0.67067 2.33098 -0.18135 H -0.80765 2.63073 -1.13801 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 -0.964680 -2.006995 0.418686 2 16 0 -2.075487 -0.514251 -0.573636 3 16 0 -1.876313 1.336159 0.478222 4 16 0 1.875860 1.336778 -0.478219 5 16 0 2.075665 -0.513559 0.573637 6 16 0 0.965349 -2.006688 -0.418685 7 7 0 0.669900 2.331184 0.181347 8 1 0 0.806775 2.631039 1.137988 9 7 0 -0.670673 2.330976 -0.181354 10 1 0 -0.807648 2.630733 -1.138011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.108763 0.000000 3 S 3.465732 2.137778 0.000000 4 S 4.478161 4.364465 3.872155 0.000000 5 S 3.390879 4.306774 4.364481 2.137772 0.000000 6 S 2.103854 3.390879 4.478182 3.465738 2.108777 7 N 4.641980 4.025376 2.749802 1.696529 3.197285 8 H 5.016653 4.596731 3.051388 2.330275 3.437597 9 N 4.389132 3.197296 1.696546 2.749798 4.025390 10 H 4.894536 3.437566 2.330274 3.051370 4.596717 6 7 8 9 10 6 S 0.000000 7 N 4.389130 0.000000 8 H 4.894577 1.011835 0.000000 9 N 4.642006 1.388772 2.003386 0.000000 10 H 5.016635 2.003393 2.790436 1.011834 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 0.964670 -2.007000 -0.418686 2 16 0 2.075485 -0.514261 0.573636 3 16 0 1.876320 1.336150 -0.478222 4 16 0 -1.875853 1.336787 0.478219 5 16 0 -2.075667 -0.513549 -0.573637 6 16 0 -0.965359 -2.006683 0.418685 7 7 0 -0.669888 2.331187 -0.181347 8 1 0 -0.806762 2.631043 -1.137988 9 7 0 0.670685 2.330973 0.181354 10 1 0 0.807661 2.630729 1.138011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8352736 0.8094007 0.4477794 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 956.8920653960 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= 8.15D-03 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) = -2499.98921561 A.U. after 16 cycles NFock= 16 Conv=0.61D-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= 3.00D+02 7.34D+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= 8.43D+01 1.61D+00. 30 vectors produced by pass 2 Test12= 2.51D-14 3.03D-09 XBig12= 2.75D+00 2.64D-01. 30 vectors produced by pass 3 Test12= 2.51D-14 3.03D-09 XBig12= 4.82D-02 4.17D-02. 30 vectors produced by pass 4 Test12= 2.51D-14 3.03D-09 XBig12= 3.63D-04 4.05D-03. 30 vectors produced by pass 5 Test12= 2.51D-14 3.03D-09 XBig12= 1.50D-06 1.79D-04. 24 vectors produced by pass 6 Test12= 2.51D-14 3.03D-09 XBig12= 3.48D-09 7.15D-06. 5 vectors produced by pass 7 Test12= 2.51D-14 3.03D-09 XBig12= 4.74D-12 3.63D-07. 3 vectors produced by pass 8 Test12= 2.51D-14 3.03D-09 XBig12= 6.00D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 212 with 33 vectors. Isotropic polarizability for W= 0.000000 131.20 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 -- -88.91770 -88.91770 -88.90885 -88.90885 -88.90307 Alpha occ. eigenvalues -- -88.90307 -14.40501 -14.40486 -7.99990 -7.99988 Alpha occ. eigenvalues -- -7.99235 -7.99234 -7.98684 -7.98683 -5.96515 Alpha occ. eigenvalues -- -5.96515 -5.96040 -5.96039 -5.95677 -5.95662 Alpha occ. eigenvalues -- -5.95309 -5.95301 -5.95234 -5.95234 -5.95111 Alpha occ. eigenvalues -- -5.95111 -5.94721 -5.94721 -5.94526 -5.94526 Alpha occ. eigenvalues -- -5.94015 -5.94015 -1.03905 -0.88385 -0.85628 Alpha occ. eigenvalues -- -0.79588 -0.77927 -0.69485 -0.67536 -0.62109 Alpha occ. eigenvalues -- -0.55899 -0.51872 -0.50135 -0.45074 -0.41197 Alpha occ. eigenvalues -- -0.40156 -0.39186 -0.37402 -0.34413 -0.32245 Alpha occ. eigenvalues -- -0.28787 -0.28649 -0.28558 -0.27596 -0.26726 Alpha occ. eigenvalues -- -0.26604 Alpha virt. eigenvalues -- -0.09109 -0.08280 -0.05431 -0.04963 -0.04111 Alpha virt. eigenvalues -- -0.01711 -0.00598 0.04840 0.06581 0.12510 Alpha virt. eigenvalues -- 0.13415 0.13916 0.14016 0.14608 0.15613 Alpha virt. eigenvalues -- 0.15890 0.16496 0.17257 0.17518 0.18838 Alpha virt. eigenvalues -- 0.20274 0.21460 0.21991 0.22692 0.23256 Alpha virt. eigenvalues -- 0.24287 0.25171 0.25561 0.32953 0.36908 Alpha virt. eigenvalues -- 0.41570 0.48152 0.51306 0.51993 0.52907 Alpha virt. eigenvalues -- 0.55074 0.55869 0.57736 0.59576 0.61042 Alpha virt. eigenvalues -- 0.61227 0.61887 0.63371 0.63890 0.65080 Alpha virt. eigenvalues -- 0.66463 0.66769 0.69273 0.69495 0.71675 Alpha virt. eigenvalues -- 0.72076 0.74562 0.74933 0.76078 0.76605 Alpha virt. eigenvalues -- 0.78273 0.78840 0.81455 0.85155 0.86191 Alpha virt. eigenvalues -- 0.87390 0.87789 0.88236 0.90306 0.91023 Alpha virt. eigenvalues -- 0.95424 0.96234 1.00008 1.03292 1.05149 Alpha virt. eigenvalues -- 1.05464 1.05915 1.06460 1.08170 1.24081 Alpha virt. eigenvalues -- 1.42829 1.49297 1.50220 1.51813 1.52132 Alpha virt. eigenvalues -- 1.54556 1.55271 1.59661 1.60988 1.62540 Alpha virt. eigenvalues -- 1.63628 1.64780 1.65694 1.67167 1.72403 Alpha virt. eigenvalues -- 1.73263 1.73878 1.79214 1.80678 1.81139 Alpha virt. eigenvalues -- 1.84684 1.84746 1.96301 2.03658 2.08095 Alpha virt. eigenvalues -- 2.12061 2.30283 2.33167 2.43674 2.44925 Alpha virt. eigenvalues -- 2.62817 2.66386 2.76364 2.94739 3.00821 Alpha virt. eigenvalues -- 3.63170 3.74345 3.76868 4.15147 4.37147 Alpha virt. eigenvalues -- 5.03570 7.41671 7.60479 7.62740 7.67832 Alpha virt. eigenvalues -- 7.69896 7.73534 17.12744 17.13508 17.13538 Alpha virt. eigenvalues -- 17.16539 17.17178 17.18415 17.20812 17.22179 Alpha virt. eigenvalues -- 17.23335 17.24085 17.26108 17.27188 17.27338 Alpha virt. eigenvalues -- 17.30753 17.31912 17.33938 17.34988 17.35223 Alpha virt. eigenvalues -- 35.31841 35.38059 188.53062 188.73434 188.76860 Alpha virt. eigenvalues -- 188.81076 188.85554 188.87989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.046761 0.021488 -0.045602 -0.002493 -0.054898 0.041791 2 S 0.021488 16.108352 0.016784 0.005865 -0.006261 -0.054898 3 S -0.045602 0.016784 15.778259 -0.000779 0.005865 -0.002493 4 S -0.002493 0.005865 -0.000779 15.778255 0.016780 -0.045601 5 S -0.054898 -0.006261 0.005865 0.016780 16.108358 0.021490 6 S 0.041791 -0.054898 -0.002493 -0.045601 0.021490 16.046761 7 N 0.002011 0.003023 -0.070874 0.202650 -0.033303 0.000941 8 H 0.000401 -0.001643 0.001055 -0.060884 -0.000303 -0.000570 9 N 0.000942 -0.033302 0.202650 -0.070874 0.003023 0.002011 10 H -0.000570 -0.000302 -0.060884 0.001055 -0.001643 0.000401 7 8 9 10 1 S 0.002011 0.000401 0.000942 -0.000570 2 S 0.003023 -0.001643 -0.033302 -0.000302 3 S -0.070874 0.001055 0.202650 -0.060884 4 S 0.202650 -0.060884 -0.070874 0.001055 5 S -0.033303 -0.000303 0.003023 -0.001643 6 S 0.000941 -0.000570 0.002011 0.000401 7 N 6.820276 0.370530 0.148274 -0.056037 8 H 0.370530 0.459809 -0.056039 0.007237 9 N 0.148274 -0.056039 6.820276 0.370529 10 H -0.056037 0.007237 0.370529 0.459810 Mulliken charges: 1 1 S -0.009830 2 S -0.059105 3 S 0.176021 4 S 0.176027 5 S -0.059108 6 S -0.009833 7 N -0.387491 8 H 0.280406 9 N -0.387491 10 H 0.280405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.009830 2 S -0.059105 3 S 0.176021 4 S 0.176027 5 S -0.059108 6 S -0.009833 7 N -0.107085 9 N -0.107086 APT charges: 1 1 S -0.031265 2 S -0.109565 3 S 0.258635 4 S 0.258658 5 S -0.109574 6 S -0.031274 7 N -0.279516 8 H 0.161699 9 N -0.279497 10 H 0.161698 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.031265 2 S -0.109565 3 S 0.258635 4 S 0.258658 5 S -0.109574 6 S -0.031274 7 N -0.117817 9 N -0.117799 Electronic spatial extent (au): = 2342.5221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 2.3349 Z= 0.0000 Tot= 2.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.1932 YY= -88.3408 ZZ= -90.1197 XY= 0.0012 XZ= 1.3901 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6420 YY= 3.2105 ZZ= 1.4315 XY= 0.0012 XZ= 1.3901 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= 23.5288 ZZZ= 0.0002 XYY= 0.0026 XXY= 2.2779 XXZ= 0.0024 XZZ= 0.0025 YZZ= 13.9817 YYZ= -0.0027 XYZ= 7.1661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1601.3875 YYYY= -1484.5650 ZZZZ= -258.2635 XXXY= 0.0042 XXXZ= -10.5970 YYYX= 0.0098 YYYZ= -0.0103 ZZZX= 4.9422 ZZZY= -0.0004 XXYY= -521.5529 XXZZ= -294.0911 YYZZ= -257.0996 XXYZ= 0.0074 YYXZ= 16.9683 ZZXY= 0.0058 N-N= 9.568920653960D+02 E-N=-7.854114876844D+03 KE= 2.496507844206D+03 Exact polarizability: 147.737 0.003 161.047 1.566 0.000 84.821 Approx polarizability: 254.796 0.012 322.447 7.277 -0.002 147.102 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 --- -3.2409 -2.4638 -0.0028 0.0031 0.0034 4.8888 Low frequencies --- 82.2292 93.7543 152.3586 Diagonal vibrational polarizability: 10.6182414 37.2738717 4.4541098 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 -- 82.2292 93.7542 152.3586 Red. masses -- 18.0205 16.9210 15.9584 Frc consts -- 0.0718 0.0876 0.2183 IR Inten -- 0.0825 0.0801 0.0174 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.11 0.22 -0.02 0.20 -0.16 -0.21 0.05 0.13 2 16 -0.19 0.14 0.14 -0.21 0.09 0.23 -0.05 0.18 -0.17 3 16 -0.17 -0.09 -0.27 0.19 0.02 0.07 0.19 0.23 -0.04 4 16 0.17 -0.09 0.27 0.19 -0.02 0.07 0.19 -0.23 -0.04 5 16 0.19 0.14 -0.14 -0.21 -0.09 0.23 -0.05 -0.18 -0.17 6 16 -0.10 -0.11 -0.22 -0.02 -0.20 -0.16 -0.21 -0.05 0.13 7 7 -0.05 0.12 0.18 0.07 -0.13 -0.29 0.16 -0.08 0.17 8 1 -0.30 0.22 0.24 -0.02 -0.28 -0.32 0.07 0.34 0.32 9 7 0.05 0.12 -0.18 0.07 0.13 -0.29 0.16 0.08 0.17 10 1 0.30 0.22 -0.24 -0.02 0.28 -0.32 0.07 -0.34 0.32 4 5 6 A A A Frequencies -- 159.6058 205.0867 230.1671 Red. masses -- 22.9337 26.1759 8.3915 Frc consts -- 0.3442 0.6487 0.2619 IR Inten -- 1.9514 1.4390 10.9252 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.25 0.16 0.20 -0.32 0.30 -0.09 -0.04 0.02 2 16 0.35 0.08 0.13 0.26 0.04 -0.18 0.12 -0.11 -0.06 3 16 0.11 -0.16 -0.14 0.07 0.24 0.04 0.05 0.12 0.15 4 16 -0.11 -0.16 0.14 -0.07 0.24 -0.04 0.05 -0.12 0.15 5 16 -0.35 0.08 -0.13 -0.26 0.04 0.18 0.12 0.11 -0.06 6 16 -0.07 0.25 -0.16 -0.20 -0.32 -0.30 -0.09 0.04 0.02 7 7 -0.01 -0.36 0.06 0.02 0.09 -0.10 -0.16 -0.12 -0.23 8 1 -0.17 -0.07 0.18 0.19 -0.10 -0.19 -0.25 -0.41 -0.31 9 7 0.01 -0.36 -0.06 -0.02 0.09 0.10 -0.16 0.12 -0.23 10 1 0.17 -0.07 -0.18 -0.19 -0.10 0.19 -0.25 0.41 -0.31 7 8 9 A A A Frequencies -- 253.0676 283.7845 339.3627 Red. masses -- 23.5857 16.0234 14.3227 Frc consts -- 0.8900 0.7603 0.9719 IR Inten -- 2.4006 0.6887 9.8483 Atom AN X Y Z X Y Z X Y Z 1 16 -0.22 0.43 0.02 -0.01 0.06 0.00 0.05 -0.01 -0.04 2 16 0.31 -0.01 0.05 0.23 -0.18 0.07 -0.01 -0.16 0.08 3 16 -0.11 -0.10 -0.08 -0.26 -0.07 0.07 0.31 0.05 -0.10 4 16 -0.11 0.10 -0.08 0.26 -0.07 -0.07 -0.31 0.05 0.10 5 16 0.31 0.01 0.05 -0.23 -0.18 -0.07 0.01 -0.16 -0.08 6 16 -0.22 -0.43 0.02 0.01 0.06 0.00 -0.05 -0.01 0.04 7 7 0.04 0.09 0.04 -0.02 0.41 0.07 -0.12 0.27 0.28 8 1 0.20 -0.28 -0.10 -0.06 0.39 0.06 -0.31 0.14 0.27 9 7 0.04 -0.09 0.04 0.02 0.41 -0.07 0.12 0.27 -0.28 10 1 0.20 0.28 -0.10 0.06 0.39 -0.06 0.31 0.14 -0.27 10 11 12 A A A Frequencies -- 360.8866 360.9949 402.0540 Red. masses -- 25.5175 7.8262 9.6106 Frc consts -- 1.9581 0.6009 0.9153 IR Inten -- 22.0206 11.3666 57.8613 Atom AN X Y Z X Y Z X Y Z 1 16 0.35 0.20 0.01 -0.04 -0.04 -0.03 -0.21 -0.08 -0.01 2 16 -0.13 -0.33 -0.01 0.06 0.18 -0.07 0.06 -0.06 0.15 3 16 -0.13 0.23 -0.10 0.01 -0.20 0.12 -0.04 0.19 -0.09 4 16 0.13 0.23 0.10 0.01 0.20 0.12 0.04 0.19 0.09 5 16 0.13 -0.33 0.01 0.06 -0.18 -0.07 -0.06 -0.06 -0.15 6 16 -0.35 0.20 -0.01 -0.04 0.04 -0.03 0.21 -0.08 0.01 7 7 0.07 -0.24 -0.13 -0.05 -0.14 -0.06 0.02 -0.15 -0.02 8 1 0.01 0.24 0.04 -0.28 0.51 0.19 -0.18 0.51 0.23 9 7 -0.07 -0.24 0.13 -0.05 0.14 -0.06 -0.02 -0.15 0.02 10 1 -0.01 0.24 -0.04 -0.28 -0.51 0.19 0.18 0.51 -0.23 13 14 15 A A A Frequencies -- 427.7351 440.6685 444.2586 Red. masses -- 6.0256 12.8527 2.4049 Frc consts -- 0.6495 1.4705 0.2797 IR Inten -- 6.0012 25.1454 24.3606 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.14 0.10 -0.21 0.13 0.29 -0.02 -0.02 -0.03 2 16 -0.09 -0.12 -0.11 -0.09 -0.14 -0.12 0.04 -0.04 0.08 3 16 0.02 -0.04 0.02 0.03 -0.01 -0.01 0.00 0.03 -0.06 4 16 0.02 0.04 0.02 -0.03 -0.01 0.01 0.00 -0.03 -0.06 5 16 -0.09 0.12 -0.11 0.09 -0.14 0.12 0.04 0.04 0.08 6 16 0.09 -0.14 0.10 0.21 0.13 -0.29 -0.02 0.02 -0.03 7 7 -0.04 -0.10 -0.03 -0.01 0.06 -0.03 -0.03 -0.12 0.01 8 1 -0.25 0.55 0.21 0.19 -0.46 -0.23 -0.22 0.59 0.27 9 7 -0.04 0.10 -0.03 0.01 0.06 0.03 -0.03 0.12 0.01 10 1 -0.25 -0.55 0.21 -0.19 -0.47 0.23 -0.22 -0.59 0.27 16 17 18 A A A Frequencies -- 494.5951 501.2415 791.4447 Red. masses -- 1.4726 5.5988 3.9437 Frc consts -- 0.2122 0.8288 1.4554 IR Inten -- 121.6914 6.5881 19.3454 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 2 16 0.01 0.00 0.04 0.01 0.01 0.02 -0.01 -0.01 0.00 3 16 0.00 0.01 -0.05 0.11 0.00 -0.01 0.09 -0.06 -0.07 4 16 0.00 0.01 0.05 0.11 0.00 -0.01 0.09 0.06 -0.07 5 16 -0.01 0.00 -0.04 0.01 -0.01 0.02 -0.01 0.01 0.00 6 16 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 7 7 0.00 0.04 -0.06 -0.22 0.32 -0.03 -0.19 -0.12 0.15 8 1 0.24 -0.59 -0.29 -0.24 0.53 0.04 -0.04 -0.64 -0.04 9 7 0.00 0.04 0.06 -0.22 -0.31 -0.03 -0.19 0.12 0.15 10 1 -0.24 -0.59 0.29 -0.24 -0.53 0.04 -0.03 0.64 -0.04 19 20 21 A A A Frequencies -- 818.1621 1060.5995 1401.8306 Red. masses -- 3.9261 9.4489 1.0999 Frc consts -- 1.5484 6.2623 1.2735 IR Inten -- 4.5832 5.9290 5.4805 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 0.06 -0.06 -0.07 0.00 0.01 0.01 0.00 0.00 0.01 4 16 -0.06 -0.06 0.07 0.00 0.01 -0.01 0.00 0.00 0.01 5 16 0.00 0.00 -0.01 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 0.13 0.09 -0.24 0.53 0.02 0.22 -0.05 -0.02 -0.01 8 1 0.08 0.63 -0.07 0.17 -0.34 0.17 0.68 0.19 -0.05 9 7 -0.13 0.09 0.24 -0.53 0.02 -0.22 -0.05 0.02 -0.01 10 1 -0.08 0.63 0.07 -0.17 -0.34 -0.17 0.68 -0.19 -0.05 22 23 24 A A A Frequencies -- 1494.5363 3563.3516 3574.7648 Red. masses -- 1.0746 1.0771 1.0761 Frc consts -- 1.4142 8.0579 8.1024 IR Inten -- 0.3201 22.1561 40.3071 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 0.00 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 -0.02 -0.01 0.04 -0.01 0.02 -0.05 0.01 -0.02 0.05 8 1 0.67 0.21 0.01 0.10 -0.21 0.67 -0.10 0.21 -0.66 9 7 0.02 -0.01 -0.04 0.01 0.02 0.05 0.01 0.02 0.05 10 1 -0.67 0.21 -0.01 -0.10 -0.21 -0.67 -0.10 -0.21 -0.66 ------------------- - 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 -- 2160.658852229.725224030.42463 X 0.99999 0.00011 0.00347 Y -0.00011 1.00000 0.00000 Z -0.00347 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04009 0.03885 0.02149 Rotational constants (GHZ): 0.83527 0.80940 0.44778 Zero-point vibrational energy 107284.3 (Joules/Mol) 25.64157 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.31 134.89 219.21 229.64 295.07 (Kelvin) 331.16 364.11 408.30 488.27 519.23 519.39 578.47 615.41 634.02 639.19 711.61 721.17 1138.71 1177.15 1525.96 2016.92 2150.30 5126.86 5143.28 Zero-point correction= 0.040862 (Hartree/Particle) Thermal correction to Energy= 0.051318 Thermal correction to Enthalpy= 0.052262 Thermal correction to Gibbs Free Energy= 0.003808 Sum of electronic and zero-point Energies= -2499.948353 Sum of electronic and thermal Energies= -2499.937898 Sum of electronic and thermal Enthalpies= -2499.936953 Sum of electronic and thermal Free Energies= -2499.985408 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.202 35.383 101.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.093 Rotational 0.889 2.981 31.341 Vibrational 30.425 29.421 28.546 Vibration 1 0.600 1.961 3.837 Vibration 2 0.603 1.954 3.580 Vibration 3 0.619 1.900 2.643 Vibration 4 0.621 1.892 2.554 Vibration 5 0.640 1.833 2.087 Vibration 6 0.652 1.795 1.878 Vibration 7 0.664 1.758 1.709 Vibration 8 0.682 1.704 1.511 Vibration 9 0.719 1.597 1.215 Vibration 10 0.735 1.553 1.118 Vibration 11 0.735 1.553 1.118 Vibration 12 0.768 1.466 0.955 Vibration 13 0.789 1.410 0.866 Vibration 14 0.801 1.381 0.825 Vibration 15 0.804 1.374 0.813 Vibration 16 0.850 1.262 0.672 Vibration 17 0.857 1.247 0.655 Q Log10(Q) Ln(Q) Total Bot 0.177200D-01 -1.751536 -4.033062 Total V=0 0.110623D+18 17.043843 39.244900 Vib (Bot) 0.864901D-16 -16.063034 -36.986502 Vib (Bot) 1 0.250363D+01 0.398570 0.917741 Vib (Bot) 2 0.219156D+01 0.340754 0.784614 Vib (Bot) 3 0.132995D+01 0.123837 0.285145 Vib (Bot) 4 0.126681D+01 0.102711 0.236501 Vib (Bot) 5 0.970337D+00 -0.013077 -0.030112 Vib (Bot) 6 0.855657D+00 -0.067700 -0.155886 Vib (Bot) 7 0.770097D+00 -0.113454 -0.261238 Vib (Bot) 8 0.676133D+00 -0.169968 -0.391366 Vib (Bot) 9 0.547378D+00 -0.261712 -0.602615 Vib (Bot) 10 0.507590D+00 -0.294487 -0.678082 Vib (Bot) 11 0.507401D+00 -0.294649 -0.678454 Vib (Bot) 12 0.442647D+00 -0.353942 -0.814983 Vib (Bot) 13 0.408071D+00 -0.389264 -0.896315 Vib (Bot) 14 0.392084D+00 -0.406621 -0.936279 Vib (Bot) 15 0.387801D+00 -0.411391 -0.947264 Vib (Bot) 16 0.333889D+00 -0.476398 -1.096947 Vib (Bot) 17 0.327531D+00 -0.484748 -1.116174 Vib (V=0) 0.539941D+03 2.732346 6.291459 Vib (V=0) 1 0.305307D+01 0.484737 1.116147 Vib (V=0) 2 0.274787D+01 0.438997 1.010828 Vib (V=0) 3 0.192084D+01 0.283491 0.652761 Vib (V=0) 4 0.186191D+01 0.269959 0.621604 Vib (V=0) 5 0.159158D+01 0.201829 0.464729 Vib (V=0) 6 0.149103D+01 0.173488 0.399470 Vib (V=0) 7 0.141818D+01 0.151731 0.349373 Vib (V=0) 8 0.134093D+01 0.127405 0.293360 Vib (V=0) 9 0.124137D+01 0.093900 0.216212 Vib (V=0) 10 0.121249D+01 0.083680 0.192679 Vib (V=0) 11 0.121236D+01 0.083631 0.192568 Vib (V=0) 12 0.116778D+01 0.067363 0.155109 Vib (V=0) 13 0.114538D+01 0.058951 0.135741 Vib (V=0) 14 0.113540D+01 0.055148 0.126983 Vib (V=0) 15 0.113276D+01 0.054139 0.124660 Vib (V=0) 16 0.110123D+01 0.041879 0.096431 Vib (V=0) 17 0.109773D+01 0.040494 0.093241 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.129884D+09 8.113557 18.682155 Rotational 0.157740D+07 6.197941 14.271286 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003429 -0.000002263 0.000000167 2 16 -0.000001312 0.000003066 -0.000001259 3 16 0.000000019 -0.000001181 -0.000001106 4 16 0.000003332 -0.000002703 -0.000001818 5 16 0.000000050 0.000000030 0.000000889 6 16 -0.000002390 0.000000408 0.000001213 7 7 -0.000005096 0.000003792 0.000002460 8 1 0.000000286 -0.000000528 -0.000000520 9 7 0.000000475 -0.000000828 0.000000173 10 1 0.000001206 0.000000207 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005096 RMS 0.000001929 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 --- 0.00405 0.00481 0.01232 0.01574 0.02176 Eigenvalues --- 0.02344 0.03538 0.04703 0.06754 0.07973 Eigenvalues --- 0.08141 0.11678 0.13750 0.14370 0.15685 Eigenvalues --- 0.17219 0.20258 0.22536 0.23924 0.26865 Eigenvalues --- 0.39638 0.55162 0.92042 1.12688 Angle between quadratic step and forces= 63.55 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000004 -0.000002 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.82298 0.00000 0.00000 0.00002 0.00002 -1.82296 Y1 -3.79267 0.00000 0.00000 -0.00001 -0.00001 -3.79268 Z1 0.79120 0.00000 0.00000 0.00001 0.00001 0.79122 X2 -3.92210 0.00000 0.00000 -0.00002 -0.00002 -3.92212 Y2 -0.97179 0.00000 0.00000 0.00001 0.00001 -0.97178 Z2 -1.08401 0.00000 0.00000 0.00001 0.00001 -1.08400 X3 -3.54572 0.00000 0.00000 0.00000 0.00000 -3.54572 Y3 2.52497 0.00000 0.00000 -0.00001 0.00000 2.52497 Z3 0.90371 0.00000 0.00000 -0.00002 -0.00001 0.90370 X4 3.54486 0.00000 0.00000 0.00002 0.00002 3.54488 Y4 2.52614 0.00000 0.00000 0.00000 0.00000 2.52615 Z4 -0.90370 0.00000 0.00000 0.00000 -0.00001 -0.90371 X5 3.92244 0.00000 0.00000 0.00001 0.00001 3.92245 Y5 -0.97049 0.00000 0.00000 0.00001 0.00001 -0.97047 Z5 1.08402 0.00000 0.00000 0.00000 -0.00001 1.08400 X6 1.82425 0.00000 0.00000 -0.00002 -0.00002 1.82422 Y6 -3.79209 0.00000 0.00000 0.00001 0.00002 -3.79207 Z6 -0.79120 0.00000 0.00000 0.00000 -0.00001 -0.79121 X7 1.26593 -0.00001 0.00000 -0.00001 -0.00001 1.26592 Y7 4.40530 0.00000 0.00000 0.00002 0.00003 4.40533 Z7 0.34270 0.00000 0.00000 0.00001 0.00000 0.34270 X8 1.52458 0.00000 0.00000 -0.00002 -0.00002 1.52456 Y8 4.97194 0.00000 0.00000 -0.00006 -0.00006 4.97188 Z8 2.15049 0.00000 0.00000 0.00003 0.00003 2.15052 X9 -1.26739 0.00000 0.00000 0.00000 0.00000 -1.26739 Y9 4.40491 0.00000 0.00000 -0.00001 0.00000 4.40490 Z9 -0.34271 0.00000 0.00000 -0.00001 -0.00001 -0.34272 X10 -1.52623 0.00000 0.00000 0.00002 0.00002 -1.52621 Y10 4.97136 0.00000 0.00000 0.00000 0.00000 4.97137 Z10 -2.15053 0.00000 0.00000 -0.00001 -0.00001 -2.15054 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-2.149533D-10 Optimization completed. -- Stationary point found. 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0.00223723,-0.00395231,0.00079547,0.00036317,0.00152668,0.00037315,-0. 00084214,-0.00044564,0.00005020,-0.00009745,0.00026479,0.00053554,-0.0 0483621,-0.00518145,-0.00165284,0.00144447,0.00064179,-0.05859765,0.13 487971,-0.39833032,0.05812502,-0.12728604,0.40359235\\-0.00000343,0.00 000226,-0.00000017,0.00000131,-0.00000307,0.00000126,-0.00000002,0.000 00118,0.00000111,-0.00000333,0.00000270,0.00000182,-0.00000005,-0.0000 0003,-0.00000089,0.00000239,-0.00000041,-0.00000121,0.00000510,-0.0000 0379,-0.00000246,-0.00000029,0.00000053,0.00000052,-0.00000048,0.00000 083,-0.00000017,-0.00000121,-0.00000021,0.00000020\\\@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 15 minutes 42.8 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 17:00:05 2013.