Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88854/Gau-32305.inp" -scrdir="/home/scan-user-1/run/88854/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32306. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6622923.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=-5,75=-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=1,31=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 -0.59723 0.86867 -0.03022 H -0.98637 1.88842 -0.01539 H -0.98686 0.34391 -0.9045 H -0.8486 0.33887 0.89025 C 1.74359 -0.75268 -0.06885 C 1.74423 1.71542 1.35182 H 2.83512 -0.75849 -0.07845 H 1.35654 -1.18856 0.85382 H 1.36984 -1.28837 -0.94343 H 1.35687 1.13681 2.19222 H 2.83576 1.72594 1.35194 H 1.3711 2.74097 1.37573 S 1.21087 0.98292 -0.22964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597231 0.868666 -0.030223 2 1 0 -0.986372 1.888420 -0.015385 3 1 0 -0.986859 0.343905 -0.904503 4 1 0 -0.848595 0.338874 0.890249 5 6 0 1.743592 -0.752675 -0.068848 6 6 0 1.744227 1.715416 1.351815 7 1 0 2.835120 -0.758489 -0.078454 8 1 0 1.356541 -1.188558 0.853821 9 1 0 1.369840 -1.288365 -0.943433 10 1 0 1.356867 1.136805 2.192224 11 1 0 2.835756 1.725939 1.351936 12 1 0 1.371097 2.740968 1.375726 13 16 0 1.210874 0.982915 -0.229637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091581 1.782150 0.000000 4 H 1.091390 1.800069 1.800077 0.000000 5 C 2.847752 3.798808 3.058786 2.971663 0.000000 6 C 2.847708 3.058650 3.798795 2.971639 2.847763 7 H 3.798815 4.649076 4.062653 3.963880 1.091586 8 H 2.971688 3.963906 3.306308 2.682723 1.091385 9 H 3.058775 4.062631 2.867028 3.306320 1.091583 10 H 2.971476 3.305939 3.963768 2.682517 2.971891 11 H 3.798774 4.062589 4.649077 3.963779 3.058591 12 H 3.058843 2.867000 4.062673 3.306475 3.798827 13 S 1.822653 2.386154 2.386170 2.431120 1.822612 6 7 8 9 10 6 C 0.000000 7 H 3.058745 0.000000 8 H 2.971761 1.800081 0.000000 9 H 3.798819 1.782134 1.800072 0.000000 10 H 1.091387 3.306562 2.683027 3.964084 0.000000 11 H 1.091580 2.866775 3.306129 4.062469 1.800077 12 H 1.091584 4.062536 3.964060 4.649089 1.800058 13 S 1.822639 2.386110 2.431130 2.386103 2.431133 11 12 13 11 H 0.000000 12 H 1.782155 0.000000 13 S 2.386147 2.386129 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9073500 5.9071211 3.6665066 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9417281481 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962869. 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) = -517.683274395 A.U. after 13 cycles NFock= 13 Conv=0.47D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=18909053. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.54D+01 2.45D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.06D+00 5.49D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 2.84D-02 3.22D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 3.08D-05 8.05D-04. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 2.66D-08 2.17D-05. 8 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 2.06D-11 6.43D-07. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 1.18D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 206 with 42 vectors. Isotropic polarizability for W= 0.000000 47.91 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 -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02776 -0.00494 Alpha virt. eigenvalues -- -0.00491 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25271 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48794 0.48796 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59305 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71731 Alpha virt. eigenvalues -- 0.71733 0.71840 0.80389 0.80390 1.09276 Alpha virt. eigenvalues -- 1.10799 1.10802 1.21619 1.24093 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39900 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89731 1.91314 1.91316 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42225 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63301 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162910 0.381890 0.381889 0.376171 -0.030112 -0.030114 2 H 0.381890 0.462081 -0.014791 -0.018450 0.002099 -0.000572 3 H 0.381889 -0.014791 0.462079 -0.018450 -0.000572 0.002099 4 H 0.376171 -0.018450 -0.018450 0.492236 -0.004101 -0.004101 5 C -0.030112 0.002099 -0.000572 -0.004101 5.162908 -0.030112 6 C -0.030114 -0.000572 0.002099 -0.004101 -0.030112 5.162908 7 H 0.002099 -0.000052 0.000001 0.000005 0.381890 -0.000573 8 H -0.004101 0.000005 -0.000283 0.004024 0.376173 -0.004099 9 H -0.000572 0.000001 0.001494 -0.000283 0.381891 0.002099 10 H -0.004102 -0.000283 0.000005 0.004025 -0.004099 0.376172 11 H 0.002099 0.000001 -0.000053 0.000005 -0.000573 0.381889 12 H -0.000571 0.001494 0.000001 -0.000283 0.002099 0.381891 13 S 0.250603 -0.030590 -0.030589 -0.032214 0.250598 0.250603 7 8 9 10 11 12 1 C 0.002099 -0.004101 -0.000572 -0.004102 0.002099 -0.000571 2 H -0.000052 0.000005 0.000001 -0.000283 0.000001 0.001494 3 H 0.000001 -0.000283 0.001494 0.000005 -0.000053 0.000001 4 H 0.000005 0.004024 -0.000283 0.004025 0.000005 -0.000283 5 C 0.381890 0.376173 0.381891 -0.004099 -0.000573 0.002099 6 C -0.000573 -0.004099 0.002099 0.376172 0.381889 0.381891 7 H 0.462085 -0.018449 -0.014792 -0.000283 0.001495 0.000001 8 H -0.018449 0.492228 -0.018450 0.004022 -0.000283 0.000005 9 H -0.014792 -0.018450 0.462083 0.000005 0.000001 -0.000052 10 H -0.000283 0.004022 0.000005 0.492234 -0.018448 -0.018452 11 H 0.001495 -0.000283 0.000001 -0.018448 0.462085 -0.014791 12 H 0.000001 0.000005 -0.000052 -0.018452 -0.014791 0.462080 13 S -0.030591 -0.032213 -0.030592 -0.032214 -0.030589 -0.030592 13 1 C 0.250603 2 H -0.030590 3 H -0.030589 4 H -0.032214 5 C 0.250598 6 C 0.250603 7 H -0.030591 8 H -0.032213 9 H -0.030592 10 H -0.032214 11 H -0.030589 12 H -0.030592 13 S 14.971369 Mulliken charges: 1 1 C -0.488090 2 H 0.217168 3 H 0.217169 4 H 0.201416 5 C -0.488090 6 C -0.488089 7 H 0.217166 8 H 0.201420 9 H 0.217168 10 H 0.201418 11 H 0.217162 12 H 0.217171 13 S 0.557010 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147663 5 C 0.147664 6 C 0.147663 13 S 0.557010 APT charges: 1 1 C -0.005622 2 H 0.082595 3 H 0.082597 4 H 0.044485 5 C -0.005669 6 C -0.005638 7 H 0.082598 8 H 0.044492 9 H 0.082600 10 H 0.044491 11 H 0.082595 12 H 0.082599 13 S 0.387877 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204054 5 C 0.204021 6 C 0.204047 13 S 0.387877 Electronic spatial extent (au): = 666.3343 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7255 Y= 3.0789 Z= 1.7507 Tot= 5.9055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0260 YY= -22.6969 ZZ= -27.6273 XY= 1.8468 XZ= 3.7763 YZ= 4.2159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0907 YY= 0.4199 ZZ= -4.5106 XY= 1.8468 XZ= 3.7763 YZ= 4.2159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.8639 YYY= -53.9822 ZZZ= -13.7102 XYY= -23.8568 XXY= -16.4908 XXZ= 0.5301 XZZ= -29.0579 YZZ= -20.6621 YYZ= 1.3362 XYZ= 7.9288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.5804 YYYY= -253.3848 ZZZZ= -124.3002 XXXY= -48.3371 XXXZ= -22.2398 YYYX= -49.4161 YYYZ= -23.7889 ZZZX= -30.4841 ZZZY= -34.7275 XXYY= -98.1499 XXZZ= -84.6377 YYZZ= -63.2688 XXYZ= 1.1264 YYXZ= 0.6218 ZZXY= -13.9160 N-N= 1.859417281481D+02 E-N=-1.583507588323D+03 KE= 5.151295270936D+02 Exact polarizability: 50.957 -1.935 49.327 3.362 5.064 43.442 Approx polarizability: 70.886 -2.132 69.090 3.704 5.580 62.607 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 --- -7.2509 -6.2783 0.0023 0.0025 0.0044 9.6364 Low frequencies --- 162.1102 199.4681 200.0905 Diagonal vibrational polarizability: 0.9195807 0.9298470 0.9663188 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 -- 162.1086 199.4678 200.0903 Red. masses -- 1.0178 1.0383 1.0385 Frc consts -- 0.0158 0.0243 0.0245 IR Inten -- 0.0000 0.0587 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.03 2 1 0.03 -0.01 0.33 0.07 0.03 0.40 0.01 -0.01 0.26 3 1 -0.03 0.28 -0.17 -0.04 0.38 -0.21 -0.05 0.17 -0.06 4 1 0.00 -0.30 -0.17 -0.01 -0.33 -0.21 0.02 -0.20 -0.07 5 6 0.01 0.01 0.01 -0.01 -0.01 0.03 0.01 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.02 -0.02 0.02 0.01 -0.02 7 1 0.01 -0.02 -0.32 -0.01 -0.03 0.06 0.01 0.06 0.48 8 1 0.28 0.10 0.17 -0.05 0.01 0.03 -0.37 -0.13 -0.22 9 1 -0.26 -0.07 0.17 0.00 -0.03 0.03 0.42 0.09 -0.23 10 1 -0.29 0.20 0.00 0.33 -0.19 -0.01 -0.17 0.17 0.00 11 1 -0.01 -0.29 0.15 0.00 0.39 -0.19 0.02 -0.21 0.06 12 1 0.27 0.12 -0.15 -0.34 -0.11 0.14 0.23 0.10 -0.14 13 16 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 4 5 6 A A A Frequencies -- 255.7503 255.8436 285.9049 Red. masses -- 2.5387 2.5378 2.8102 Frc consts -- 0.0978 0.0979 0.1353 IR Inten -- 0.0835 0.0848 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.21 0.11 -0.10 0.02 -0.10 0.09 -0.07 0.12 2 1 0.25 0.31 0.12 -0.09 0.03 -0.14 -0.04 -0.12 0.22 3 1 -0.26 0.28 0.18 -0.02 0.03 -0.14 -0.04 -0.13 0.21 4 1 -0.02 0.32 0.17 -0.19 0.02 -0.13 0.36 -0.10 0.17 5 6 0.18 -0.02 0.00 0.11 0.10 0.14 -0.09 0.06 0.13 6 6 -0.15 -0.05 -0.02 0.15 -0.17 -0.01 -0.09 -0.14 0.01 7 1 0.19 0.19 -0.01 0.11 0.29 0.17 -0.09 -0.08 0.22 8 1 0.28 -0.05 0.03 0.17 0.18 0.21 -0.22 0.30 0.19 9 1 0.27 -0.11 0.02 0.22 -0.10 0.22 -0.10 -0.08 0.22 10 1 -0.22 -0.08 -0.07 0.24 -0.26 -0.03 -0.21 -0.32 -0.16 11 1 -0.15 0.00 0.12 0.15 -0.31 -0.20 -0.09 -0.14 0.17 12 1 -0.21 -0.08 -0.05 0.29 -0.13 0.22 -0.10 -0.15 0.18 13 16 -0.01 -0.08 -0.05 -0.09 0.02 -0.02 0.05 0.08 -0.14 7 8 9 A A A Frequencies -- 623.8230 704.0815 704.2292 Red. masses -- 4.9183 6.1160 6.1211 Frc consts -- 1.1277 1.7863 1.7886 IR Inten -- 2.3465 1.1441 1.1429 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.01 -0.01 0.42 0.01 -0.04 -0.09 -0.04 -0.01 2 1 0.32 0.01 -0.07 0.38 0.00 -0.06 0.14 0.05 0.02 3 1 0.32 0.05 -0.04 0.29 0.07 -0.02 -0.28 0.02 0.04 4 1 0.12 0.03 -0.05 0.29 0.05 -0.06 -0.06 0.04 0.04 5 6 -0.10 0.29 0.00 0.01 -0.14 -0.01 -0.14 0.39 -0.03 6 6 -0.10 -0.14 -0.25 0.07 0.14 0.25 0.12 0.12 0.28 7 1 -0.10 0.30 -0.06 0.01 0.11 0.03 -0.13 0.37 -0.05 8 1 -0.02 0.12 -0.04 0.07 -0.07 0.05 -0.05 0.28 -0.05 9 1 -0.06 0.32 -0.04 0.12 -0.29 0.03 -0.03 0.27 -0.01 10 1 -0.02 -0.02 -0.12 0.08 0.04 0.19 0.02 0.09 0.21 11 1 -0.10 -0.10 -0.29 0.06 -0.02 0.07 0.12 0.16 0.35 12 1 -0.06 -0.13 -0.29 0.12 0.15 0.34 -0.02 0.07 0.11 13 16 -0.05 -0.08 0.13 -0.23 -0.01 -0.09 0.05 -0.22 -0.11 10 11 12 A A A Frequencies -- 917.9245 958.2949 958.7542 Red. masses -- 1.1572 1.1710 1.1711 Frc consts -- 0.5745 0.6336 0.6342 IR Inten -- 0.0000 1.1103 1.1264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.03 0.00 0.02 -0.08 0.00 -0.05 0.03 2 1 -0.37 -0.09 -0.04 -0.13 -0.03 0.19 0.29 0.07 -0.10 3 1 0.37 -0.08 -0.05 -0.32 -0.12 0.15 -0.03 0.11 -0.05 4 1 0.00 -0.15 -0.09 0.50 0.02 0.06 -0.30 0.08 0.02 5 6 -0.06 -0.02 -0.03 -0.03 -0.01 -0.02 0.04 0.01 -0.08 6 6 0.06 -0.04 0.00 -0.05 -0.04 0.04 0.00 -0.05 0.02 7 1 -0.05 0.38 0.05 -0.02 0.19 0.02 0.04 -0.27 0.21 8 1 0.14 0.05 0.08 0.08 0.03 0.05 -0.23 0.54 0.05 9 1 0.21 -0.32 0.04 0.10 -0.17 0.03 -0.05 -0.30 0.15 10 1 -0.14 0.10 0.00 0.24 0.25 0.38 0.04 0.20 0.22 11 1 0.05 0.23 0.30 -0.05 -0.01 -0.37 0.00 0.12 -0.03 12 1 -0.21 -0.12 -0.30 0.09 0.02 -0.22 -0.06 -0.06 -0.30 13 16 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 1071.3967 1071.4522 1076.3792 Red. masses -- 1.3300 1.3299 1.3691 Frc consts -- 0.8995 0.8995 0.9346 IR Inten -- 11.2577 11.2523 11.9222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.04 -0.01 0.02 0.06 0.00 0.04 -0.07 2 1 -0.49 -0.08 -0.03 -0.10 -0.02 -0.10 -0.19 -0.03 0.17 3 1 0.41 -0.11 -0.02 0.29 0.02 -0.07 -0.18 -0.13 0.11 4 1 0.10 -0.19 -0.11 -0.23 -0.08 -0.05 0.43 -0.01 0.02 5 6 0.09 0.04 0.02 -0.04 -0.01 -0.07 0.04 0.01 -0.08 6 6 -0.03 -0.02 0.03 -0.09 0.07 0.00 0.04 0.06 -0.05 7 1 0.09 -0.45 -0.02 -0.04 0.21 0.10 0.04 -0.19 0.17 8 1 -0.21 0.08 -0.09 0.05 0.22 0.08 -0.16 0.41 0.03 9 1 -0.23 0.27 0.01 0.14 -0.34 0.06 -0.05 -0.23 0.11 10 1 0.11 0.11 0.19 0.19 -0.15 -0.02 -0.16 -0.23 -0.34 11 1 -0.03 -0.02 -0.16 -0.09 -0.31 -0.37 0.04 -0.06 0.24 12 1 0.05 0.01 -0.08 0.26 0.19 0.38 -0.05 0.02 0.26 13 16 -0.02 -0.03 -0.02 0.04 -0.02 0.00 -0.02 -0.03 0.05 16 17 18 A A A Frequencies -- 1371.1193 1371.3452 1408.1113 Red. masses -- 1.1458 1.1456 1.1500 Frc consts -- 1.2692 1.2694 1.3434 IR Inten -- 0.5070 0.5074 1.7504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.05 0.00 -0.01 0.07 0.00 -0.01 2 1 0.37 0.16 -0.01 -0.24 -0.10 0.02 -0.31 -0.13 0.01 3 1 0.37 -0.07 -0.15 -0.23 0.05 0.08 -0.31 0.06 0.12 4 1 0.37 -0.04 0.09 -0.23 0.05 -0.05 -0.30 0.04 -0.08 5 6 0.00 0.00 0.00 0.03 -0.09 0.00 -0.02 0.06 0.00 6 6 -0.03 -0.03 -0.07 -0.01 -0.02 -0.04 -0.02 -0.03 -0.06 7 1 0.00 0.01 0.01 0.02 0.48 -0.01 -0.02 -0.34 0.01 8 1 0.01 0.02 0.02 -0.21 0.38 0.11 0.15 -0.27 -0.08 9 1 0.00 0.02 -0.02 -0.23 0.38 -0.16 0.17 -0.27 0.11 10 1 0.19 0.25 0.24 0.08 0.15 0.13 0.15 0.20 0.19 11 1 -0.02 0.20 0.37 -0.01 0.11 0.19 -0.02 0.16 0.30 12 1 0.21 0.05 0.36 0.10 0.02 0.20 0.17 0.04 0.29 13 16 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.7333 1464.3475 1464.4957 Red. masses -- 1.0515 1.0479 1.0479 Frc consts -- 1.3057 1.3239 1.3242 IR Inten -- 0.0000 9.8545 10.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.02 0.04 0.00 -0.01 0.02 2 1 -0.14 -0.08 0.22 -0.16 -0.07 -0.45 -0.03 -0.01 -0.22 3 1 0.14 0.15 -0.18 -0.14 0.44 -0.19 -0.08 0.15 -0.04 4 1 0.00 0.37 0.21 0.28 -0.03 0.09 0.11 -0.07 0.00 5 6 0.03 0.01 0.02 0.00 0.00 -0.01 0.02 0.01 -0.04 6 6 -0.03 0.02 0.00 0.01 0.03 -0.02 -0.02 -0.02 0.02 7 1 0.02 0.17 -0.22 0.00 -0.01 0.11 0.02 0.16 0.49 8 1 -0.35 -0.12 -0.20 0.08 -0.02 0.02 0.14 -0.26 -0.10 9 1 -0.09 -0.19 0.18 -0.06 0.03 0.00 -0.48 -0.02 0.20 10 1 0.35 -0.24 -0.01 0.15 0.14 0.14 -0.05 -0.16 -0.11 11 1 -0.02 -0.11 0.25 0.01 -0.41 0.12 -0.01 0.31 -0.03 12 1 0.09 0.06 -0.26 -0.37 -0.12 0.06 0.31 0.11 -0.11 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1472.6953 1472.8240 1484.8496 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3352 1.3355 1.3551 IR Inten -- 24.9703 25.1812 42.0998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.03 2 1 -0.21 -0.11 0.29 -0.05 -0.02 0.13 -0.12 -0.05 -0.35 3 1 0.21 0.22 -0.26 0.05 -0.01 -0.03 -0.12 0.33 -0.13 4 1 0.01 0.49 0.29 -0.04 0.12 0.05 0.22 -0.04 0.06 5 6 -0.01 0.00 -0.01 -0.04 -0.01 -0.02 -0.01 -0.01 0.03 6 6 0.02 -0.02 0.01 -0.03 0.02 0.01 -0.01 -0.02 0.02 7 1 0.00 -0.08 0.15 -0.02 -0.24 0.28 -0.01 -0.12 -0.35 8 1 0.16 0.02 0.07 0.45 0.18 0.28 -0.11 0.20 0.07 9 1 -0.01 0.07 -0.05 0.12 0.28 -0.25 0.35 0.01 -0.14 10 1 -0.34 0.20 -0.01 0.34 -0.26 -0.02 -0.11 -0.16 -0.13 11 1 0.01 0.13 -0.28 -0.02 -0.07 0.25 -0.01 0.36 -0.07 12 1 -0.04 -0.04 0.23 0.12 0.07 -0.30 0.34 0.12 -0.08 13 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 3073.6459 3074.7775 3074.7969 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7255 5.7292 5.7293 IR Inten -- 0.4034 3.0902 3.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 2 1 -0.11 0.30 0.00 0.11 -0.31 0.00 0.11 -0.30 0.00 3 1 -0.11 -0.15 -0.25 0.11 0.16 0.26 0.11 0.16 0.27 4 1 -0.07 -0.17 0.30 0.07 0.17 -0.30 0.07 0.17 -0.30 5 6 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 6 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 7 1 0.33 0.00 0.00 -0.12 0.00 0.00 0.44 0.01 0.00 8 1 -0.13 -0.14 0.31 0.04 0.05 -0.11 -0.17 -0.18 0.40 9 1 -0.11 -0.16 -0.26 0.04 0.05 0.09 -0.15 -0.21 -0.35 10 1 -0.13 -0.19 0.27 -0.17 -0.26 0.36 0.05 0.08 -0.11 11 1 0.32 0.00 0.00 0.44 0.00 -0.01 -0.14 0.00 0.00 12 1 -0.11 0.30 0.00 -0.15 0.41 0.00 0.04 -0.12 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3183.4505 3184.5196 3184.5479 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6048 6.6222 6.6223 IR Inten -- 0.0025 8.3488 8.3579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.00 -0.01 -0.01 0.00 -0.07 -0.04 2 1 -0.14 0.37 0.00 -0.04 0.10 0.00 -0.20 0.53 0.00 3 1 0.14 0.19 0.32 0.04 0.05 0.09 0.20 0.27 0.46 4 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 5 6 0.05 0.02 0.03 -0.06 -0.02 -0.04 -0.02 -0.01 -0.01 6 6 -0.04 0.03 0.00 -0.05 0.03 0.00 0.04 -0.03 0.00 7 1 -0.42 0.00 0.01 0.54 0.00 -0.01 0.19 0.00 0.00 8 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 9 1 -0.14 -0.20 -0.33 0.18 0.26 0.43 0.06 0.09 0.15 10 1 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 11 1 0.41 0.01 0.00 0.44 0.01 0.00 -0.37 -0.01 0.00 12 1 0.14 -0.39 -0.01 0.15 -0.42 0.00 -0.12 0.35 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3186.6308 3187.5492 3187.5935 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6442 6.6472 6.6474 IR Inten -- 3.0676 1.9436 1.9032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.01 -0.03 0.06 0.00 -0.02 0.04 2 1 0.09 -0.23 -0.01 -0.10 0.27 0.01 -0.07 0.20 0.01 3 1 0.09 0.13 0.20 -0.10 -0.15 -0.23 -0.07 -0.10 -0.16 4 1 -0.10 -0.22 0.37 0.11 0.26 -0.45 0.08 0.18 -0.32 5 6 0.03 0.00 -0.05 0.00 0.00 0.01 0.04 0.01 -0.07 6 6 0.03 0.04 -0.03 0.03 0.05 -0.04 -0.02 -0.02 0.02 7 1 -0.25 0.00 -0.01 0.03 0.00 0.00 -0.34 0.00 -0.01 8 1 -0.16 -0.18 0.39 0.02 0.02 -0.05 -0.23 -0.25 0.54 9 1 0.10 0.13 0.20 -0.01 -0.02 -0.03 0.13 0.17 0.27 10 1 -0.16 -0.24 0.35 -0.21 -0.31 0.44 0.10 0.15 -0.21 11 1 -0.25 0.01 0.00 -0.32 0.01 0.00 0.14 0.00 0.00 12 1 0.09 -0.23 -0.01 0.12 -0.29 -0.01 -0.06 0.14 0.01 13 16 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.50775 305.51959 492.22363 X -0.39480 0.86330 -0.31439 Y 0.85342 0.21784 -0.47352 Z 0.34031 0.45525 0.82276 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28351 0.28350 0.17596 Rotational constants (GHZ): 5.90735 5.90712 3.66651 Zero-point vibrational energy 303519.7 (Joules/Mol) 72.54295 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.24 286.99 287.88 367.97 368.10 (Kelvin) 411.35 897.54 1013.01 1013.23 1320.69 1378.77 1379.43 1541.50 1541.58 1548.67 1972.73 1973.06 2025.96 2088.72 2106.87 2107.08 2118.88 2119.06 2136.36 4422.29 4423.91 4423.94 4580.27 4581.81 4581.85 4584.85 4586.17 4586.23 Zero-point correction= 0.115605 (Hartree/Particle) Thermal correction to Energy= 0.122224 Thermal correction to Enthalpy= 0.123168 Thermal correction to Gibbs Free Energy= 0.086270 Sum of electronic and zero-point Energies= -517.567670 Sum of electronic and thermal Energies= -517.561051 Sum of electronic and thermal Enthalpies= -517.560107 Sum of electronic and thermal Free Energies= -517.597005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.696 22.438 77.659 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.919 16.476 13.385 Vibration 1 0.622 1.889 2.525 Vibration 2 0.638 1.841 2.138 Vibration 3 0.638 1.840 2.132 Vibration 4 0.666 1.753 1.691 Vibration 5 0.666 1.753 1.690 Vibration 6 0.684 1.700 1.498 Q Log10(Q) Ln(Q) Total Bot 0.208386D-39 -39.681132 -91.369182 Total V=0 0.311285D+14 13.493159 31.069146 Vib (Bot) 0.102178D-51 -51.990641 -119.712874 Vib (Bot) 1 0.124629D+01 0.095618 0.220168 Vib (Bot) 2 0.999840D+00 -0.000070 -0.000160 Vib (Bot) 3 0.996493D+00 -0.001526 -0.003514 Vib (Bot) 4 0.761035D+00 -0.118595 -0.273076 Vib (Bot) 5 0.760723D+00 -0.118773 -0.273486 Vib (Bot) 6 0.670356D+00 -0.173695 -0.399947 Vib (V=0) 0.152633D+02 1.183650 2.725454 Vib (V=0) 1 0.184284D+01 0.265489 0.611310 Vib (V=0) 2 0.161789D+01 0.208949 0.481123 Vib (V=0) 3 0.161490D+01 0.208145 0.479272 Vib (V=0) 4 0.141059D+01 0.149401 0.344008 Vib (V=0) 5 0.141033D+01 0.149321 0.343823 Vib (V=0) 6 0.133629D+01 0.125900 0.289895 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767288D+05 4.884958 11.248032 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000871 0.000000214 0.000000920 2 1 -0.000000194 0.000002261 -0.000001509 3 1 -0.000001282 0.000001009 -0.000001645 4 1 -0.000000340 0.000001297 0.000000029 5 6 -0.000001805 0.000000042 0.000000865 6 6 -0.000000900 -0.000000640 -0.000000718 7 1 0.000000674 -0.000002129 -0.000000232 8 1 -0.000001496 -0.000000476 0.000001074 9 1 -0.000000424 -0.000001550 -0.000000266 10 1 0.000000028 0.000000004 0.000000452 11 1 0.000002674 -0.000000050 0.000000113 12 1 0.000002202 0.000001328 -0.000000567 13 16 -0.000000008 -0.000001311 0.000001485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002674 RMS 0.000001149 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 --- 0.00103 0.00165 0.00166 0.00644 0.00644 Eigenvalues --- 0.01001 0.04580 0.04909 0.04969 0.04976 Eigenvalues --- 0.06155 0.06156 0.10055 0.10103 0.10195 Eigenvalues --- 0.10196 0.10486 0.10487 0.14577 0.14579 Eigenvalues --- 0.17285 0.26023 0.29068 0.29073 0.53299 Eigenvalues --- 0.55088 0.55091 0.74671 0.76430 0.76433 Eigenvalues --- 0.86378 0.88772 0.88775 Angle between quadratic step and forces= 78.97 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000005 0.000009 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.12860 0.00000 0.00000 -0.00003 -0.00004 -1.12864 Y1 1.64154 0.00000 0.00000 -0.00002 -0.00003 1.64151 Z1 -0.05711 0.00000 0.00000 0.00000 0.00001 -0.05710 X2 -1.86397 0.00000 0.00000 -0.00003 -0.00005 -1.86402 Y2 3.56860 0.00000 0.00000 -0.00002 -0.00002 3.56857 Z2 -0.02907 0.00000 0.00000 -0.00002 -0.00001 -0.02909 X3 -1.86489 0.00000 0.00000 -0.00002 -0.00002 -1.86492 Y3 0.64989 0.00000 0.00000 -0.00001 -0.00001 0.64987 Z3 -1.70926 0.00000 0.00000 -0.00002 -0.00001 -1.70927 X4 -1.60361 0.00000 0.00000 -0.00006 -0.00006 -1.60367 Y4 0.64038 0.00000 0.00000 -0.00002 -0.00002 0.64035 Z4 1.68233 0.00000 0.00000 0.00000 0.00001 1.68233 X5 3.29491 0.00000 0.00000 0.00003 0.00002 3.29494 Y5 -1.42235 0.00000 0.00000 0.00000 0.00001 -1.42234 Z5 -0.13010 0.00000 0.00000 -0.00002 -0.00001 -0.13012 X6 3.29611 0.00000 0.00000 0.00000 0.00000 3.29611 Y6 3.24167 0.00000 0.00000 0.00001 0.00002 3.24168 Z6 2.55456 0.00000 0.00000 0.00002 0.00002 2.55458 X7 5.35760 0.00000 0.00000 0.00003 0.00003 5.35763 Y7 -1.43334 0.00000 0.00000 0.00002 0.00002 -1.43331 Z7 -0.14826 0.00000 0.00000 -0.00007 -0.00007 -0.14832 X8 2.56349 0.00000 0.00000 0.00007 0.00007 2.56356 Y8 -2.24605 0.00000 0.00000 -0.00003 -0.00003 -2.24608 Z8 1.61349 0.00000 0.00000 -0.00001 -0.00001 1.61348 X9 2.58862 0.00000 0.00000 0.00001 0.00001 2.58864 Y9 -2.43466 0.00000 0.00000 0.00001 0.00001 -2.43465 Z9 -1.78283 0.00000 0.00000 -0.00002 -0.00001 -1.78284 X10 2.56411 0.00000 0.00000 -0.00012 -0.00012 2.56399 Y10 2.14825 0.00000 0.00000 0.00013 0.00013 2.14838 Z10 4.14270 0.00000 0.00000 0.00004 0.00005 4.14275 X11 5.35880 0.00000 0.00000 0.00001 0.00001 5.35881 Y11 3.26155 0.00000 0.00000 -0.00015 -0.00015 3.26141 Z11 2.55479 0.00000 0.00000 0.00006 0.00007 2.55485 X12 2.59100 0.00000 0.00000 0.00019 0.00018 2.59117 Y12 5.17968 0.00000 0.00000 0.00009 0.00009 5.17976 Z12 2.59975 0.00000 0.00000 -0.00008 -0.00007 2.59968 X13 2.28822 0.00000 0.00000 -0.00002 -0.00003 2.28819 Y13 1.85744 0.00000 0.00000 0.00000 0.00000 1.85744 Z13 -0.43395 0.00000 0.00000 0.00003 0.00004 -0.43391 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.513813D-10 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 10 minutes 11.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 07:21:20 2014.