Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66305/Gau-16705.inp -scrdir=/home/scan-user-1/run/66305/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16706. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2962753.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- (SMe3)+ freq 2 ecm10 -------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.15903 1.6363 0.26525 H 0.14744 1.54163 1.35256 H 1.09801 2.07211 -0.08114 H -0.67572 2.24626 -0.08493 C 1.33811 -0.95541 0.2655 H 1.24492 -1.98742 -0.07775 H 2.28345 -0.53926 -0.08764 H 1.26407 -0.89487 1.35272 C -1.49683 -0.6803 0.26567 H -1.60717 -1.70905 -0.08232 H -1.40983 -0.64044 1.35285 H -2.34373 -0.08616 -0.0827 S -0.00021 -0.00039 -0.52126 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 0.159033 1.636297 0.265254 2 1 0 0.147442 1.541631 1.352562 3 1 0 1.098006 2.072107 -0.081144 4 1 0 -0.675721 2.246260 -0.084933 5 6 0 1.338109 -0.955410 0.265501 6 1 0 1.244919 -1.987415 -0.077752 7 1 0 2.283452 -0.539260 -0.087639 8 1 0 1.264066 -0.894870 1.352718 9 6 0 -1.496834 -0.680303 0.265673 10 1 0 -1.607170 -1.709049 -0.082322 11 1 0 -1.409825 -0.640438 1.352853 12 1 0 -2.343725 -0.086161 -0.082702 13 16 0 -0.000206 -0.000394 -0.521263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091483 0.000000 3 H 1.091601 1.800136 0.000000 4 H 1.091559 1.800136 1.782260 0.000000 5 C 2.847308 2.972306 3.056742 3.798553 0.000000 6 H 3.798433 3.962880 4.062181 4.648969 1.091577 7 H 3.061166 3.311620 2.867850 4.063968 1.091587 8 H 2.968246 2.680184 3.299468 3.961857 1.091416 9 C 2.847548 2.970179 3.798584 3.059726 2.848260 10 H 3.798897 3.962887 4.649206 4.063505 3.060003 11 H 2.971146 2.680766 3.962760 3.307440 2.971983 12 H 3.058060 3.303877 4.062467 2.867478 3.799045 13 S 1.822834 2.431226 2.386427 2.386244 1.822674 6 7 8 9 10 6 H 0.000000 7 H 1.782078 0.000000 8 H 1.800074 1.800065 0.000000 9 C 3.056745 3.799380 2.974941 0.000000 10 H 2.865645 4.062681 3.311529 1.091601 0.000000 11 H 3.302824 3.965545 2.685969 1.091385 1.800167 12 H 4.061177 4.649311 3.966182 1.091602 1.782212 13 S 2.386481 2.386106 2.431106 1.822482 2.386316 11 12 13 11 H 0.000000 12 H 1.800058 0.000000 13 S 2.430842 2.385744 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158935 1.636306 0.265254 2 1 0 0.147349 1.541640 1.352562 3 1 0 1.097881 2.072173 -0.081144 4 1 0 -0.675856 2.246219 -0.084933 5 6 0 1.338167 -0.955330 0.265501 6 1 0 1.245039 -1.987340 -0.077752 7 1 0 2.283485 -0.539123 -0.087639 8 1 0 1.264120 -0.894794 1.352718 9 6 0 -1.496793 -0.680393 0.265673 10 1 0 -1.607067 -1.709146 -0.082322 11 1 0 -1.409786 -0.640523 1.352853 12 1 0 -2.343720 -0.086302 -0.082702 13 16 0 -0.000206 -0.000394 -0.521263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9089495 5.9053050 3.6666046 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9403692677 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683265041 A.U. after 11 cycles Convg = 0.4660D-08 -V/T = 2.0050 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=18796819. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.75D+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= 2.24D+00 7.25D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.29D-02 6.38D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.11D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.01D-07 6.90D-05. 9 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.32D-11 1.61D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.72D-14 3.44D-08. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41828 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92095 Alpha occ. eigenvalues -- -0.92088 -0.81207 -0.66853 -0.66216 -0.66213 Alpha occ. eigenvalues -- -0.62225 -0.62215 -0.60269 -0.58064 -0.58058 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17636 -0.17617 -0.13429 -0.09932 -0.05812 Alpha virt. eigenvalues -- -0.05805 -0.05753 -0.02779 -0.02772 -0.00516 Alpha virt. eigenvalues -- -0.00470 0.01358 0.16086 0.17612 0.17619 Alpha virt. eigenvalues -- 0.23366 0.23373 0.25276 0.37268 0.39642 Alpha virt. eigenvalues -- 0.39645 0.45543 0.48779 0.48812 0.56393 Alpha virt. eigenvalues -- 0.58604 0.59282 0.59329 0.65037 0.65040 Alpha virt. eigenvalues -- 0.65519 0.66935 0.71060 0.71081 0.71726 Alpha virt. eigenvalues -- 0.71741 0.71838 0.80385 0.80391 1.09269 Alpha virt. eigenvalues -- 1.10784 1.10819 1.21619 1.24090 1.24100 Alpha virt. eigenvalues -- 1.31725 1.31731 1.39905 1.74935 1.81881 Alpha virt. eigenvalues -- 1.81896 1.82559 1.82574 1.84389 1.84397 Alpha virt. eigenvalues -- 1.87305 1.87308 1.89729 1.91304 1.91321 Alpha virt. eigenvalues -- 2.14995 2.15005 2.15219 2.15339 2.16383 Alpha virt. eigenvalues -- 2.16392 2.38461 2.42212 2.42230 2.59521 Alpha virt. eigenvalues -- 2.59524 2.62129 2.63298 2.63882 2.63884 Alpha virt. eigenvalues -- 2.93725 2.99007 2.99009 3.18691 3.20238 Alpha virt. eigenvalues -- 3.20242 3.21840 3.22608 3.22617 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23992 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162904 0.376156 0.381881 0.381894 -0.030131 0.002099 2 H 0.376156 0.492259 -0.018447 -0.018457 -0.004105 0.000005 3 H 0.381881 -0.018447 0.462100 -0.014787 -0.000570 0.000001 4 H 0.381894 -0.018457 -0.014787 0.462071 0.002101 -0.000053 5 C -0.030131 -0.004105 -0.000570 0.002101 5.162905 0.381867 6 H 0.002099 0.000005 0.000001 -0.000053 0.381867 0.462146 7 H -0.000560 -0.000281 0.001489 0.000000 0.381910 -0.014799 8 H -0.004126 0.004042 -0.000286 0.000006 0.376165 -0.018435 9 C -0.030124 -0.004113 0.002099 -0.000564 -0.030093 -0.000588 10 H 0.002099 0.000006 -0.000052 0.000000 -0.000582 0.001500 11 H -0.004109 0.004039 0.000005 -0.000282 -0.004088 -0.000283 12 H -0.000569 -0.000284 0.000001 0.001492 0.002099 0.000001 13 S 0.250628 -0.032206 -0.030575 -0.030598 0.250592 -0.030550 7 8 9 10 11 12 1 C -0.000560 -0.004126 -0.030124 0.002099 -0.004109 -0.000569 2 H -0.000281 0.004042 -0.004113 0.000006 0.004039 -0.000284 3 H 0.001489 -0.000286 0.002099 -0.000052 0.000005 0.000001 4 H 0.000000 0.000006 -0.000564 0.000000 -0.000282 0.001492 5 C 0.381910 0.376165 -0.030093 -0.000582 -0.004088 0.002099 6 H -0.014799 -0.018435 -0.000588 0.001500 -0.000283 0.000001 7 H 0.462026 -0.018467 0.002098 0.000001 0.000005 -0.000052 8 H -0.018467 0.492274 -0.004072 -0.000280 0.004000 0.000004 9 C 0.002098 -0.004072 5.162949 0.381892 0.376168 0.381894 10 H 0.000001 -0.000280 0.381892 0.461995 -0.018439 -0.014785 11 H 0.000005 0.004000 0.376168 -0.018439 0.492261 -0.018453 12 H -0.000052 0.000004 0.381894 -0.014785 -0.018453 0.462103 13 S -0.030607 -0.032220 0.250571 -0.030562 -0.032234 -0.030619 13 1 C 0.250628 2 H -0.032206 3 H -0.030575 4 H -0.030598 5 C 0.250592 6 H -0.030550 7 H -0.030607 8 H -0.032220 9 C 0.250571 10 H -0.030562 11 H -0.032234 12 H -0.030619 13 S 14.971364 Mulliken atomic charges: 1 1 C -0.488042 2 H 0.201386 3 H 0.217142 4 H 0.217178 5 C -0.488070 6 H 0.217089 7 H 0.217237 8 H 0.201394 9 C -0.488115 10 H 0.217207 11 H 0.201411 12 H 0.217169 13 S 0.557014 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147665 5 C 0.147650 9 C 0.147672 13 S 0.557014 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.005220 2 H 0.044409 3 H 0.082568 4 H 0.082550 5 C -0.005628 6 H 0.082551 7 H 0.082575 8 H 0.044480 9 C -0.005720 10 H 0.082650 11 H 0.044494 12 H 0.082574 13 S 0.387717 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.204307 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.203979 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.203998 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.387717 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 413.9515 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.9652 Tot= 0.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8877 YY= -22.8929 ZZ= -30.6374 XY= 0.0003 XZ= 0.0000 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5850 YY= 2.5798 ZZ= -5.1647 XY= 0.0003 XZ= 0.0000 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8529 YYY= 2.8677 ZZZ= 5.4620 XYY= 0.8519 XXY= -2.8884 XXZ= -0.7903 XZZ= 0.0031 YZZ= 0.0135 YYZ= -0.7786 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2719 YYYY= -194.1056 ZZZZ= -76.3967 XXXY= -0.0077 XXXZ= -0.7667 YYYX= 0.0132 YYYZ= 2.4416 ZZZX= 0.0035 ZZZY= 0.0155 XXYY= -64.7405 XXZZ= -50.5104 YYZZ= -50.5307 XXYZ= -2.4741 YYXZ= 0.7611 ZZXY= -0.0022 N-N= 1.859403692677D+02 E-N=-1.583504764566D+03 KE= 5.151292959629D+02 Exact polarizability: 52.248 0.001 52.235 0.000 0.001 39.246 Approx polarizability: 72.311 0.001 72.295 0.004 0.005 57.984 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 --- -23.8221 -13.7119 -0.0042 0.0043 0.0046 8.9315 Low frequencies --- 161.9739 195.8199 207.5145 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 -- 161.8949 195.8076 207.5019 Red. masses -- 1.0184 1.0389 1.0411 Frc consts -- 0.0157 0.0235 0.0264 IR Inten -- 0.0012 0.0582 0.0572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.01 0.03 -0.01 0.00 -0.02 2 1 -0.32 0.02 0.00 0.37 -0.08 0.03 0.27 -0.01 -0.02 3 1 0.13 -0.12 0.26 -0.19 0.17 -0.26 -0.15 0.13 -0.25 4 1 0.15 0.09 -0.24 -0.22 -0.13 0.34 -0.18 -0.11 0.19 5 6 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.04 6 1 -0.22 -0.07 0.31 -0.25 -0.08 0.33 0.09 0.02 -0.03 7 1 0.00 -0.24 -0.31 0.00 -0.27 -0.28 0.01 0.08 0.15 8 1 0.23 0.33 0.00 0.20 0.32 0.01 -0.10 -0.06 0.04 9 6 0.01 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.01 -0.01 10 1 -0.14 0.08 -0.23 0.08 -0.04 0.06 -0.29 0.17 -0.37 11 1 0.13 -0.27 0.00 -0.09 0.11 -0.03 0.19 -0.41 0.00 12 1 0.04 0.16 0.23 -0.01 -0.08 -0.16 0.07 0.33 0.36 13 16 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 4 5 6 A A A Frequencies -- 255.6525 258.4681 287.2736 Red. masses -- 2.5398 2.5385 2.7927 Frc consts -- 0.0978 0.0999 0.1358 IR Inten -- 0.0777 0.0946 0.0216 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.11 0.05 0.17 0.07 -0.04 -0.04 -0.13 0.10 2 1 0.23 -0.19 0.04 0.28 0.10 -0.03 -0.11 -0.39 0.08 3 1 0.23 -0.27 0.02 0.20 -0.10 -0.16 -0.02 -0.03 0.29 4 1 0.27 0.08 0.15 0.23 0.19 0.03 -0.03 -0.05 0.21 5 6 0.09 0.21 0.02 -0.15 0.02 0.07 -0.10 0.06 0.09 6 1 0.35 0.15 0.15 -0.19 0.02 0.08 -0.03 0.01 0.20 7 1 -0.02 0.42 -0.05 -0.08 -0.06 0.16 -0.02 0.02 0.26 8 1 0.12 0.33 0.02 -0.26 0.04 0.06 -0.33 0.18 0.07 9 6 -0.13 0.00 -0.05 0.08 -0.22 -0.01 0.12 0.07 0.11 10 1 -0.17 0.01 -0.07 0.31 -0.20 -0.13 0.05 0.02 0.29 11 1 -0.19 -0.01 -0.05 0.14 -0.35 -0.01 0.36 0.23 0.09 12 1 -0.07 0.06 -0.10 -0.08 -0.38 0.12 0.04 0.02 0.22 13 16 -0.07 -0.06 -0.01 -0.05 0.07 -0.01 0.01 0.00 -0.17 7 8 9 A A A Frequencies -- 623.7737 703.2495 704.3434 Red. masses -- 4.9169 6.1303 6.1185 Frc consts -- 1.1272 1.7863 1.7884 IR Inten -- 2.3488 1.1461 1.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.29 0.11 0.02 0.36 0.16 -0.05 -0.16 -0.07 2 1 0.01 0.09 0.09 0.04 0.23 0.15 0.04 -0.11 -0.07 3 1 0.05 0.28 0.16 0.08 0.19 0.11 0.00 -0.31 -0.14 4 1 0.00 0.28 0.16 0.02 0.36 0.17 0.06 0.05 0.01 5 6 0.23 -0.17 0.11 -0.05 -0.01 -0.02 0.32 -0.23 0.18 6 1 0.22 -0.18 0.16 0.16 -0.06 0.07 0.25 -0.22 0.16 7 1 0.24 -0.14 0.16 -0.16 0.17 -0.09 0.26 -0.13 0.15 8 1 0.07 -0.06 0.09 0.01 0.06 -0.02 0.21 -0.14 0.17 9 6 -0.26 -0.12 0.11 0.31 0.12 -0.15 0.20 0.12 -0.10 10 1 -0.25 -0.14 0.16 0.10 0.11 -0.08 0.32 0.13 -0.16 11 1 -0.08 -0.04 0.09 0.17 0.12 -0.14 0.15 0.02 -0.10 12 1 -0.27 -0.10 0.16 0.34 0.15 -0.17 0.04 -0.05 -0.02 13 16 0.00 0.00 -0.16 -0.13 -0.22 0.00 -0.22 0.13 0.00 10 11 12 A A A Frequencies -- 918.5708 957.5695 958.5028 Red. masses -- 1.1572 1.1708 1.1710 Frc consts -- 0.5753 0.6325 0.6338 IR Inten -- 0.0001 1.1093 1.1239 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 0.01 -0.03 0.08 0.03 0.01 -0.04 2 1 -0.17 0.02 0.00 0.01 0.52 0.13 -0.11 -0.24 -0.06 3 1 -0.06 0.36 0.12 -0.08 -0.08 -0.23 0.01 0.23 0.18 4 1 -0.13 -0.34 -0.12 0.01 -0.23 -0.28 -0.07 -0.08 0.06 5 6 -0.04 -0.05 0.00 0.01 -0.03 -0.07 0.03 0.01 -0.05 6 1 0.35 -0.13 0.12 0.18 -0.16 0.27 -0.08 -0.03 0.11 7 1 -0.23 0.28 -0.12 0.08 0.03 0.20 0.20 -0.15 0.22 8 1 0.10 0.15 0.00 -0.35 0.32 -0.12 -0.31 0.12 -0.08 9 6 -0.03 0.06 0.00 0.01 -0.03 -0.01 0.03 0.01 0.08 10 1 0.36 0.06 -0.12 -0.19 -0.04 0.09 0.12 0.12 -0.28 11 1 0.07 -0.16 0.00 0.00 0.11 -0.01 -0.52 -0.23 0.14 12 1 -0.28 -0.23 0.12 0.13 0.11 -0.04 0.19 0.03 -0.29 13 16 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 1071.2720 1071.9400 1076.4539 Red. masses -- 1.3298 1.3276 1.3682 Frc consts -- 0.8992 0.8988 0.9341 IR Inten -- 11.2521 11.2113 11.9129 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.03 -0.06 0.00 0.04 -0.01 -0.03 0.08 2 1 -0.20 0.18 0.05 0.14 0.20 0.06 0.06 0.40 0.11 3 1 -0.07 0.37 0.05 0.00 -0.29 -0.16 -0.06 -0.15 -0.22 4 1 -0.12 -0.45 -0.19 0.09 0.16 -0.03 0.06 -0.09 -0.20 5 6 0.05 0.09 0.03 0.04 0.04 -0.04 -0.03 0.01 0.08 6 1 -0.40 0.20 -0.19 -0.19 0.05 0.01 -0.02 0.10 -0.20 7 1 0.22 -0.29 0.04 0.22 -0.20 0.15 -0.17 0.06 -0.23 8 1 0.01 -0.26 0.05 -0.23 0.01 -0.06 0.35 -0.22 0.12 9 6 0.00 0.00 -0.04 -0.05 0.11 0.00 0.03 0.01 0.09 10 1 -0.05 -0.04 0.08 0.47 0.10 -0.14 0.09 0.11 -0.23 11 1 0.17 0.08 -0.06 0.09 -0.22 0.00 -0.41 -0.18 0.13 12 1 -0.05 0.00 0.08 -0.38 -0.29 0.14 0.16 0.01 -0.23 13 16 -0.04 -0.02 -0.01 0.02 -0.04 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1371.0447 1371.4115 1408.2701 Red. masses -- 1.1458 1.1460 1.1500 Frc consts -- 1.2689 1.2699 1.3438 IR Inten -- 0.5133 0.4997 1.7960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.08 -0.04 0.01 0.06 0.03 2 1 0.03 0.08 0.00 0.04 0.44 0.02 -0.03 -0.31 -0.01 3 1 -0.02 0.07 0.06 -0.11 0.39 0.24 0.08 -0.28 -0.17 4 1 0.03 0.06 0.03 0.19 0.36 0.24 -0.13 -0.26 -0.18 5 6 -0.05 0.04 -0.03 0.04 -0.03 0.02 0.05 -0.04 0.03 6 1 0.31 -0.07 0.18 -0.26 0.06 -0.17 -0.29 0.07 -0.18 7 1 0.17 -0.27 0.19 -0.14 0.22 -0.14 -0.15 0.25 -0.16 8 1 0.29 -0.19 0.02 -0.22 0.18 -0.02 -0.25 0.19 -0.01 9 6 -0.07 -0.03 0.03 -0.02 -0.02 0.01 -0.05 -0.02 0.03 10 1 0.39 0.02 -0.22 0.14 0.01 -0.10 0.29 0.01 -0.17 11 1 0.39 0.16 -0.02 0.13 0.08 -0.01 0.29 0.12 -0.01 12 1 0.27 0.28 -0.23 0.10 0.10 -0.07 0.20 0.21 -0.18 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 -- 1451.8539 1464.2058 1464.7303 Red. masses -- 1.0515 1.0477 1.0478 Frc consts -- 1.3059 1.3234 1.3245 IR Inten -- 0.0059 8.8151 9.7553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 0.04 2 1 0.42 -0.04 0.00 -0.05 0.17 0.00 -0.07 -0.26 0.00 3 1 0.05 0.06 0.27 0.14 -0.18 0.13 -0.24 0.25 -0.30 4 1 0.03 -0.07 -0.27 -0.19 -0.12 0.22 0.28 0.22 -0.25 5 6 0.02 0.03 0.00 -0.01 0.01 0.05 0.00 0.00 0.00 6 1 0.02 -0.07 0.27 0.40 0.09 -0.34 0.04 -0.01 0.02 7 1 -0.08 0.01 -0.27 0.04 -0.41 -0.32 -0.01 -0.03 -0.07 8 1 -0.25 -0.35 0.00 -0.25 0.19 0.00 -0.06 -0.05 0.00 9 6 0.01 -0.03 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.04 10 1 0.05 0.06 -0.26 0.18 -0.06 0.09 0.33 -0.15 0.31 11 1 -0.17 0.38 0.00 -0.16 0.02 0.00 -0.24 -0.14 0.00 12 1 -0.07 0.01 0.26 0.03 0.17 0.20 0.12 0.35 0.27 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 -- 1472.3202 1473.5719 1485.3011 Red. masses -- 1.0449 1.0452 1.0431 Frc consts -- 1.3346 1.3372 1.3559 IR Inten -- 25.2502 26.1970 42.0123 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.01 -0.03 2 1 -0.42 0.08 0.00 0.40 0.00 0.00 0.05 0.23 0.00 3 1 -0.01 -0.10 -0.23 0.07 0.06 0.30 0.20 -0.21 0.24 4 1 -0.07 0.06 0.32 0.01 -0.08 -0.22 -0.23 -0.18 0.21 5 6 0.03 0.03 0.00 0.01 0.01 0.01 0.01 -0.01 -0.03 6 1 0.03 -0.11 0.38 0.07 -0.01 0.04 -0.28 -0.05 0.21 7 1 -0.11 0.04 -0.34 -0.04 -0.05 -0.17 -0.03 0.28 0.23 8 1 -0.31 -0.46 0.00 -0.14 -0.09 0.01 0.20 -0.12 0.00 9 6 -0.01 0.01 0.01 -0.02 0.04 0.00 -0.01 0.00 -0.03 10 1 -0.03 0.00 0.05 -0.07 -0.09 0.38 0.28 -0.12 0.24 11 1 0.09 -0.12 0.01 0.22 -0.52 0.00 -0.22 -0.11 0.00 12 1 0.03 -0.03 -0.14 0.11 0.00 -0.36 0.10 0.29 0.23 13 16 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 3074.1075 3075.2301 3075.5270 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7272 5.7309 5.7319 IR Inten -- 0.4390 3.0636 3.0734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 2 1 0.00 0.04 -0.38 -0.01 -0.05 0.47 0.00 0.00 -0.01 3 1 -0.30 -0.13 0.11 0.38 0.17 -0.14 0.00 0.00 0.00 4 1 0.26 -0.19 0.11 -0.34 0.24 -0.14 0.01 -0.01 0.01 5 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 0.02 6 1 0.03 0.25 0.09 0.02 0.20 0.07 0.04 0.42 0.14 7 1 -0.23 -0.10 0.09 -0.20 -0.09 0.08 -0.38 -0.17 0.15 8 1 0.02 -0.02 -0.29 0.02 -0.02 -0.24 0.04 -0.03 -0.47 9 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 10 1 0.03 0.33 0.11 0.02 0.25 0.09 -0.03 -0.33 -0.12 11 1 -0.04 -0.02 -0.38 -0.03 -0.01 -0.29 0.04 0.02 0.37 12 1 0.27 -0.19 0.11 0.21 -0.15 0.09 -0.26 0.19 -0.11 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 -- 3184.0734 3185.0112 3185.1096 Red. masses -- 1.1062 1.1084 1.1083 Frc consts -- 6.6075 6.6245 6.6244 IR Inten -- 0.0165 8.2174 8.5920 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.01 2 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 -0.05 3 1 -0.35 -0.16 0.13 0.02 0.01 -0.01 0.52 0.24 -0.20 4 1 -0.29 0.21 -0.13 0.00 0.00 0.00 0.42 -0.31 0.19 5 6 -0.03 -0.04 0.00 -0.04 -0.06 0.00 -0.02 -0.03 0.00 6 1 0.03 0.37 0.13 0.04 0.46 0.16 0.02 0.23 0.08 7 1 0.36 0.16 -0.14 0.45 0.20 -0.18 0.24 0.10 -0.09 8 1 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.02 9 6 -0.02 0.05 0.00 0.03 -0.06 0.00 -0.02 0.04 0.00 10 1 -0.04 -0.38 -0.13 0.05 0.44 0.16 -0.03 -0.27 -0.10 11 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 0.33 -0.23 0.14 -0.38 0.27 -0.16 0.23 -0.16 0.10 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 -- 3186.9827 3187.8647 3188.3026 Red. masses -- 1.1105 1.1103 1.1105 Frc consts -- 6.6454 6.6480 6.6507 IR Inten -- 2.9800 2.2111 1.5825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.06 0.00 0.03 -0.06 0.00 0.01 -0.02 2 1 -0.01 -0.05 0.55 -0.01 -0.05 0.53 0.00 -0.01 0.14 3 1 -0.24 -0.10 0.08 -0.23 -0.10 0.08 -0.06 -0.03 0.02 4 1 0.27 -0.19 0.11 0.25 -0.17 0.09 0.07 -0.05 0.03 5 6 0.01 -0.02 -0.04 -0.02 0.02 0.06 0.02 -0.02 -0.05 6 1 0.03 0.23 0.07 -0.03 -0.29 -0.09 0.03 0.25 0.08 7 1 -0.15 -0.07 0.05 0.23 0.11 -0.08 -0.19 -0.09 0.07 8 1 -0.03 0.02 0.37 0.04 -0.03 -0.52 -0.04 0.03 0.45 9 6 -0.02 -0.01 -0.04 0.01 0.01 0.03 0.03 0.02 0.07 10 1 0.02 0.23 0.07 -0.01 -0.14 -0.04 -0.03 -0.35 -0.11 11 1 0.03 0.02 0.39 -0.02 -0.01 -0.25 -0.06 -0.03 -0.63 12 1 0.16 -0.12 0.06 -0.09 0.07 -0.04 -0.25 0.18 -0.09 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.42505 305.61355 492.21047 X 0.99996 -0.00943 -0.00001 Y 0.00943 0.99996 -0.00002 Z 0.00001 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28358 0.28341 0.17597 Rotational constants (GHZ): 5.90895 5.90530 3.66660 Zero-point vibrational energy 303595.4 (Joules/Mol) 72.56105 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.93 281.72 298.55 367.83 371.88 (Kelvin) 413.32 897.47 1011.82 1013.39 1321.62 1377.73 1379.07 1541.32 1542.28 1548.78 1972.63 1973.15 2026.18 2088.89 2106.66 2107.42 2118.34 2120.14 2137.01 4422.95 4424.56 4424.99 4581.17 4582.51 4582.66 4585.35 4586.62 4587.25 Zero-point correction= 0.115633 (Hartree/Particle) Thermal correction to Energy= 0.122242 Thermal correction to Enthalpy= 0.123186 Thermal correction to Gibbs Free Energy= 0.086314 Sum of electronic and zero-point Energies= -517.567632 Sum of electronic and thermal Energies= -517.561023 Sum of electronic and thermal Enthalpies= -517.560079 Sum of electronic and thermal Free Energies= -517.596951 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.708 22.427 77.604 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.931 16.465 13.331 Vibration 1 0.622 1.889 2.528 Vibration 2 0.636 1.846 2.172 Vibration 3 0.641 1.829 2.066 Vibration 4 0.666 1.753 1.691 Vibration 5 0.667 1.748 1.672 Vibration 6 0.684 1.697 1.490 Q Log10(Q) Ln(Q) Total Bot 0.198816D-39 -39.701549 -91.416196 Total V=0 0.306200D+14 13.486005 31.052675 Vib (Bot) 0.974854D-52 -52.011060 -119.759893 Vib (Bot) 1 0.124801D+01 0.096220 0.221554 Vib (Bot) 2 0.101994D+01 0.008574 0.019743 Vib (Bot) 3 0.958131D+00 -0.018575 -0.042770 Vib (Bot) 4 0.761362D+00 -0.118409 -0.272646 Vib (Bot) 5 0.752038D+00 -0.123760 -0.284969 Vib (Bot) 6 0.666670D+00 -0.176089 -0.405461 Vib (V=0) 0.150139D+02 1.176494 2.708978 Vib (V=0) 1 0.184445D+01 0.265866 0.612180 Vib (V=0) 2 0.163590D+01 0.213758 0.492195 Vib (V=0) 3 0.158075D+01 0.198863 0.457898 Vib (V=0) 4 0.141086D+01 0.149485 0.344202 Vib (V=0) 5 0.140308D+01 0.147084 0.338673 Vib (V=0) 6 0.133334D+01 0.124940 0.287684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767292D+05 4.884960 11.248037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041918 -0.000077087 -0.000016029 2 1 0.000020646 0.000033700 -0.000053981 3 1 -0.000006505 -0.000006674 -0.000009666 4 1 -0.000006145 0.000014041 -0.000000978 5 6 0.000012086 -0.000012883 0.000050239 6 1 -0.000031729 0.000004622 -0.000010239 7 1 0.000001636 0.000019932 0.000000053 8 1 -0.000004642 -0.000004624 0.000039290 9 6 -0.000045347 -0.000036937 0.000034790 10 1 0.000015437 0.000009397 -0.000004311 11 1 0.000014867 -0.000025423 -0.000034765 12 1 -0.000027776 -0.000021861 -0.000001357 13 16 0.000099391 0.000103797 0.000006954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103797 RMS 0.000035012 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 0.00159 0.00179 0.00645 0.00658 Eigenvalues --- 0.01008 0.04584 0.04909 0.04962 0.04976 Eigenvalues --- 0.06157 0.06162 0.10054 0.10108 0.10196 Eigenvalues --- 0.10203 0.10482 0.10484 0.14573 0.14574 Eigenvalues --- 0.17283 0.26042 0.29003 0.29083 0.53308 Eigenvalues --- 0.55045 0.55111 0.74697 0.76438 0.76448 Eigenvalues --- 0.86387 0.88781 0.88799 Angle between quadratic step and forces= 75.65 degrees. Linear search not attempted -- first point. TrRot= 0.000105 0.000167 0.000104 -0.000007 -0.000081 -0.000007 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.30053 -0.00004 0.00000 0.00052 0.00062 0.30115 Y1 3.09215 -0.00008 0.00000 0.00099 0.00115 3.09330 Z1 0.50126 -0.00002 0.00000 -0.00103 -0.00090 0.50035 X2 0.27863 0.00002 0.00000 0.00693 0.00686 0.28549 Y2 2.91326 0.00003 0.00000 0.00233 0.00249 2.91576 Z2 2.55597 -0.00005 0.00000 -0.00099 -0.00086 2.55511 X3 2.07493 -0.00001 0.00000 -0.00223 -0.00206 2.07287 Y3 3.91571 -0.00001 0.00000 0.00257 0.00271 3.91843 Z3 -0.15334 -0.00001 0.00000 -0.00654 -0.00626 -0.15960 X4 -1.27693 -0.00001 0.00000 -0.00241 -0.00224 -1.27916 Y4 4.24482 0.00001 0.00000 -0.00061 -0.00042 4.24439 Z4 -0.16050 0.00000 0.00000 0.00306 0.00306 -0.15744 X5 2.52866 0.00001 0.00000 -0.00106 -0.00102 2.52764 Y5 -1.80546 -0.00001 0.00000 -0.00043 -0.00030 -1.80576 Z5 0.50172 0.00005 0.00000 0.00148 0.00179 0.50351 X6 2.35256 -0.00003 0.00000 -0.00144 -0.00137 2.35118 Y6 -3.75567 0.00000 0.00000 0.00041 0.00054 -3.75513 Z6 -0.14693 -0.00001 0.00000 -0.00101 -0.00071 -0.14764 X7 4.31510 0.00000 0.00000 -0.00026 -0.00016 4.31494 Y7 -1.01905 0.00002 0.00000 -0.00013 -0.00002 -1.01908 Z7 -0.16561 0.00000 0.00000 0.00393 0.00438 -0.16123 X8 2.38874 0.00000 0.00000 -0.00320 -0.00333 2.38541 Y8 -1.69106 0.00000 0.00000 -0.00266 -0.00253 -1.69359 Z8 2.55627 0.00004 0.00000 0.00154 0.00183 2.55810 X9 -2.82861 -0.00005 0.00000 0.00026 0.00030 -2.82830 Y9 -1.28559 -0.00004 0.00000 -0.00085 -0.00065 -1.28623 Z9 0.50205 0.00003 0.00000 -0.00041 -0.00053 0.50152 X10 -3.03711 0.00002 0.00000 0.00032 0.00040 -3.03671 Y10 -3.22963 0.00001 0.00000 0.00041 0.00062 -3.22901 Z10 -0.15557 0.00000 0.00000 -0.00409 -0.00423 -0.15980 X11 -2.66418 0.00001 0.00000 0.00183 0.00171 -2.66247 Y11 -1.21025 -0.00003 0.00000 -0.00509 -0.00489 -1.21514 Z11 2.55652 -0.00003 0.00000 -0.00047 -0.00058 2.55594 X12 -4.42900 -0.00003 0.00000 -0.00043 -0.00031 -4.42931 Y12 -0.16282 -0.00002 0.00000 0.00002 0.00025 -0.16257 Z12 -0.15628 0.00000 0.00000 0.00273 0.00247 -0.15381 X13 -0.00039 0.00010 0.00000 0.00039 0.00058 0.00019 Y13 -0.00074 0.00010 0.00000 0.00087 0.00104 0.00029 Z13 -0.98504 0.00001 0.00000 0.00043 0.00054 -0.98451 Item Value Threshold Converged? 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4 minutes 40.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 17:03:23 2012.