Entering Link 1 = C:\G09W\l1.exe PID= 2840. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 05-Dec-2012 ****************************************** %chk=H:\New folder\part 2\vibs\SCH33_FREQ.chk ----------------------------------------- # 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; ---------------- SCH33+ frequency ---------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.58774 0.42766 0.26543 H 1.49575 0.40403 1.35268 H 2.32654 -0.29691 -0.08206 H 1.86404 1.42422 -0.08394 C -0.42352 -1.5887 0.26537 H -1.42014 -1.86647 -0.08271 H 0.30168 -2.32619 -0.08355 H -0.39859 -1.497 1.35262 C -1.16438 1.16103 0.26536 H -2.1655 0.90144 -0.0838 H -1.09764 1.09326 1.3526 H -0.90685 2.1632 -0.08237 S 0.0001 0.00003 -0.52103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587740 0.427659 0.265428 2 1 0 1.495752 0.404031 1.352678 3 1 0 2.326542 -0.296912 -0.082063 4 1 0 1.864039 1.424219 -0.083942 5 6 0 -0.423520 -1.588702 0.265371 6 1 0 -1.420141 -1.866474 -0.082711 7 1 0 0.301683 -2.326194 -0.083548 8 1 0 -0.398588 -1.496998 1.352622 9 6 0 -1.164381 1.161031 0.265361 10 1 0 -2.165504 0.901436 -0.083803 11 1 0 -1.097636 1.093262 1.352595 12 1 0 -0.906853 2.163195 -0.082373 13 16 0 0.000104 0.000032 -0.521026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091390 0.000000 3 H 1.091596 1.800004 0.000000 4 H 1.091573 1.800082 1.782191 0.000000 5 C 2.847960 2.972680 3.058149 3.799031 0.000000 6 H 3.798894 3.964589 4.062162 4.649140 1.091591 7 H 3.059319 3.307971 2.866713 4.062826 1.091585 8 H 2.971833 2.683735 3.305278 3.964430 1.091396 9 C 2.848158 2.971803 3.799058 3.059838 2.847790 10 H 3.799114 3.964301 4.649142 4.063314 3.058957 11 H 2.972575 2.683412 3.964319 3.308276 2.971434 12 H 3.058765 3.305532 4.062877 2.867740 3.798851 13 S 1.822625 2.431243 2.386038 2.386128 1.822623 6 7 8 9 10 6 H 0.000000 7 H 1.782139 0.000000 8 H 1.800073 1.800147 0.000000 9 C 3.058162 3.798923 2.972153 0.000000 10 H 2.866512 4.062586 3.307234 1.091582 0.000000 11 H 3.305170 3.963998 2.682930 1.091387 1.800105 12 H 4.062228 4.649212 3.964159 1.091592 1.782201 13 S 2.386014 2.386140 2.431175 1.822731 2.386116 11 12 13 11 H 0.000000 12 H 1.800080 0.000000 13 S 2.431181 2.386265 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 -1.588052 -0.426500 0.265428 2 1 0 -1.496047 -0.402939 1.352678 3 1 0 -2.326325 0.298610 -0.082063 4 1 0 -1.865078 -1.422858 -0.083942 5 6 0 0.424679 1.588393 0.265371 6 1 0 1.421502 1.865437 -0.082711 7 1 0 -0.299986 2.326414 -0.083548 8 1 0 0.399680 1.496707 1.352622 9 6 0 1.163533 -1.161880 0.265361 10 1 0 2.164846 -0.903016 -0.083803 11 1 0 1.096838 -1.094062 1.352595 12 1 0 0.905274 -2.163856 -0.082373 13 16 0 -0.000104 -0.000032 -0.521026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076604 5.9063040 3.6659727 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 185.9370302243 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=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683291423 A.U. after 11 cycles Convg = 0.2781D-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 2.56D+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 6.45D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.10D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.01D-07 6.91D-05. 8 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.31D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.71D-14 3.47D-08. Inverted reduced A of dimension 206 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 -- -89.16707 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06906 -0.92093 Alpha occ. eigenvalues -- -0.92091 -0.81206 -0.66851 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51510 Alpha virt. eigenvalues -- -0.17626 -0.17622 -0.13429 -0.09934 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05751 -0.02778 -0.02775 -0.00496 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16089 0.17617 0.17619 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25265 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39647 0.45542 0.48791 0.48794 0.56393 Alpha virt. eigenvalues -- 0.58591 0.59307 0.59314 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65522 0.66938 0.71068 0.71070 0.71728 Alpha virt. eigenvalues -- 0.71731 0.71841 0.80387 0.80390 1.09280 Alpha virt. eigenvalues -- 1.10789 1.10803 1.21619 1.24091 1.24092 Alpha virt. eigenvalues -- 1.31733 1.31735 1.39905 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81891 1.82554 1.82575 1.84387 1.84393 Alpha virt. eigenvalues -- 1.87308 1.87310 1.89731 1.91311 1.91316 Alpha virt. eigenvalues -- 2.14996 2.15001 2.15223 2.15338 2.16390 Alpha virt. eigenvalues -- 2.16392 2.38457 2.42221 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63301 2.63882 2.63886 Alpha virt. eigenvalues -- 2.93729 2.99010 2.99012 3.18694 3.20243 Alpha virt. eigenvalues -- 3.20246 3.21842 3.22610 3.22613 3.70236 Alpha virt. eigenvalues -- 4.20638 4.23991 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162861 0.376164 0.381883 0.381899 -0.030086 0.002099 2 H 0.376164 0.492225 -0.018453 -0.018453 -0.004095 0.000005 3 H 0.381883 -0.018453 0.462112 -0.014789 -0.000576 0.000001 4 H 0.381899 -0.018453 -0.014789 0.462053 0.002099 -0.000053 5 C -0.030086 -0.004095 -0.000576 0.002099 5.162869 0.381890 6 H 0.002099 0.000005 0.000001 -0.000053 0.381890 0.462113 7 H -0.000574 -0.000282 0.001495 0.000001 0.381889 -0.014794 8 H -0.004099 0.004017 -0.000283 0.000005 0.376168 -0.018452 9 C -0.030092 -0.004100 0.002098 -0.000569 -0.030109 -0.000573 10 H 0.002098 0.000005 -0.000052 0.000000 -0.000572 0.001496 11 H -0.004096 0.004019 0.000005 -0.000282 -0.004101 -0.000283 12 H -0.000571 -0.000283 0.000001 0.001492 0.002099 0.000001 13 S 0.250596 -0.032205 -0.030595 -0.030598 0.250608 -0.030603 7 8 9 10 11 12 1 C -0.000574 -0.004099 -0.030092 0.002098 -0.004096 -0.000571 2 H -0.000282 0.004017 -0.004100 0.000005 0.004019 -0.000283 3 H 0.001495 -0.000283 0.002098 -0.000052 0.000005 0.000001 4 H 0.000001 0.000005 -0.000569 0.000000 -0.000282 0.001492 5 C 0.381889 0.376168 -0.030109 -0.000572 -0.004101 0.002099 6 H -0.014794 -0.018452 -0.000573 0.001496 -0.000283 0.000001 7 H 0.462066 -0.018445 0.002099 0.000001 0.000005 -0.000052 8 H -0.018445 0.492222 -0.004098 -0.000282 0.004023 0.000005 9 C 0.002099 -0.004098 5.162897 0.381892 0.376164 0.381887 10 H 0.000001 -0.000282 0.381892 0.462069 -0.018451 -0.014790 11 H 0.000005 0.004023 0.376164 -0.018451 0.492227 -0.018449 12 H -0.000052 0.000005 0.381887 -0.014790 -0.018449 0.462073 13 S -0.030591 -0.032215 0.250587 -0.030596 -0.032207 -0.030582 13 1 C 0.250596 2 H -0.032205 3 H -0.030595 4 H -0.030598 5 C 0.250608 6 H -0.030603 7 H -0.030591 8 H -0.032215 9 C 0.250587 10 H -0.030596 11 H -0.032207 12 H -0.030582 13 S 14.971482 Mulliken atomic charges: 1 1 C -0.488084 2 H 0.201435 3 H 0.217155 4 H 0.217195 5 C -0.488084 6 H 0.217153 7 H 0.217183 8 H 0.201435 9 C -0.488084 10 H 0.217182 11 H 0.201426 12 H 0.217170 13 S 0.556918 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147700 5 C 0.147687 9 C 0.147694 13 S 0.556918 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.005773 2 H 0.044504 3 H 0.082561 4 H 0.082608 5 C -0.005736 6 H 0.082574 7 H 0.082582 8 H 0.044504 9 C -0.005505 10 H 0.082558 11 H 0.044481 12 H 0.082574 13 S 0.388067 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.203901 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.203923 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.204109 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.388067 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 413.9833 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8879 YY= -22.8898 ZZ= -30.6372 XY= 0.0001 XZ= -0.0005 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5837 YY= 2.5818 ZZ= -5.1655 XY= 0.0001 XZ= -0.0005 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1229 YYY= 2.1320 ZZZ= 5.4647 XYY= 2.1206 XXY= -2.1331 XXZ= -0.7838 XZZ= 0.0008 YZZ= -0.0006 YYZ= -0.7854 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2581 YYYY= -194.2054 ZZZZ= -76.3710 XXXY= 0.0022 XXXZ= -1.8338 YYYX= -0.0043 YYYZ= 1.8248 ZZZX= 0.0002 ZZZY= -0.0007 XXYY= -64.7419 XXZZ= -50.5203 YYZZ= -50.5125 XXYZ= -1.8241 YYXZ= 1.8281 ZZXY= 0.0029 N-N= 1.859370302243D+02 E-N=-1.583498284710D+03 KE= 5.151293162526D+02 Exact polarizability: 52.248 0.000 52.244 0.000 0.000 39.244 Approx polarizability: 72.310 -0.001 72.304 0.001 -0.001 57.977 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 --- -17.5556 -0.0036 -0.0027 0.0016 14.2254 36.4170 Low frequencies --- 164.5978 194.6214 208.4818 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 -- 164.5682 194.6198 208.4801 Red. masses -- 1.0180 1.0405 1.0380 Frc consts -- 0.0162 0.0232 0.0266 IR Inten -- 0.0007 0.0614 0.0600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.00 0.02 0.00 -0.01 -0.03 2 1 -0.10 0.36 0.00 -0.07 0.39 0.02 -0.08 0.17 -0.03 3 1 -0.08 -0.20 -0.29 -0.09 -0.24 -0.28 -0.04 -0.12 -0.20 4 1 0.17 -0.13 0.28 0.20 -0.17 0.35 0.11 -0.08 0.10 5 6 0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.03 6 1 -0.13 0.17 -0.27 0.17 -0.20 0.35 -0.08 0.11 -0.10 7 1 -0.19 -0.08 0.28 0.25 0.09 -0.28 -0.13 -0.04 0.20 8 1 0.35 -0.10 0.00 -0.39 0.07 0.02 0.17 -0.08 0.03 9 6 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 10 1 0.02 0.15 0.22 0.00 0.00 -0.05 -0.05 -0.33 -0.39 11 1 -0.21 -0.21 0.00 0.03 -0.02 -0.03 0.34 0.34 0.00 12 1 0.15 0.02 -0.22 -0.01 0.00 -0.05 -0.33 -0.05 0.39 13 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 4 5 6 A A A Frequencies -- 254.6940 257.4780 283.9054 Red. masses -- 2.5328 2.5438 2.7936 Frc consts -- 0.0968 0.0994 0.1327 IR Inten -- 0.0722 0.0855 0.0212 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.22 0.04 0.14 -0.08 0.05 0.12 0.01 0.10 2 1 0.06 0.31 0.03 0.22 -0.13 0.05 0.39 0.05 0.08 3 1 0.18 0.37 0.00 0.02 -0.17 0.15 0.03 0.00 0.27 4 1 -0.24 0.26 0.14 0.24 -0.11 0.04 0.04 0.00 0.20 5 6 -0.22 -0.02 0.04 -0.09 0.14 -0.05 -0.01 -0.12 0.10 6 1 -0.25 0.23 0.14 -0.11 0.24 -0.03 0.00 -0.04 0.20 7 1 -0.36 -0.18 0.00 -0.17 0.01 -0.15 0.00 -0.03 0.27 8 1 -0.31 -0.06 0.03 -0.13 0.22 -0.05 -0.05 -0.39 0.08 9 6 0.08 -0.08 -0.05 -0.17 -0.17 0.00 -0.10 0.10 0.11 10 1 0.07 -0.06 -0.09 -0.07 -0.41 0.10 -0.03 0.04 0.26 11 1 0.13 -0.12 -0.04 -0.25 -0.25 0.00 -0.30 0.30 0.09 12 1 0.07 -0.07 -0.08 -0.41 -0.07 -0.10 -0.04 0.03 0.26 13 16 0.06 -0.07 -0.01 0.07 0.06 0.00 -0.01 0.01 -0.17 7 8 9 A A A Frequencies -- 623.7890 704.0420 707.1309 Red. masses -- 4.9159 6.1162 6.1319 Frc consts -- 1.1270 1.7862 1.8065 IR Inten -- 2.3456 1.1496 1.1358 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.08 -0.11 0.18 0.08 -0.09 0.34 0.07 -0.15 2 1 0.09 0.02 -0.09 0.14 -0.02 -0.08 0.20 0.08 -0.14 3 1 0.28 0.05 -0.16 0.00 -0.06 -0.01 0.36 0.08 -0.18 4 1 0.27 0.10 -0.16 0.32 0.06 -0.15 0.15 0.10 -0.10 5 6 -0.07 -0.28 -0.11 -0.08 -0.19 -0.09 0.07 0.34 0.15 6 1 -0.10 -0.27 -0.16 -0.07 -0.32 -0.15 0.10 0.15 0.10 7 1 -0.05 -0.28 -0.16 0.06 0.00 -0.01 0.08 0.36 0.18 8 1 -0.02 -0.09 -0.09 0.02 -0.14 -0.08 0.08 0.20 0.14 9 6 -0.20 0.20 -0.11 0.28 -0.28 0.18 -0.02 -0.03 0.00 10 1 -0.22 0.18 -0.16 0.25 -0.19 0.16 -0.11 0.18 -0.08 11 1 -0.07 0.07 -0.09 0.18 -0.18 0.17 0.04 0.04 0.00 12 1 -0.18 0.22 -0.16 0.19 -0.25 0.16 0.18 -0.11 0.08 13 16 0.00 0.00 0.16 -0.18 0.18 0.00 -0.18 -0.18 0.00 10 11 12 A A A Frequencies -- 918.9076 958.2805 960.2823 Red. masses -- 1.1573 1.1708 1.1711 Frc consts -- 0.5758 0.6335 0.6362 IR Inten -- 0.0001 1.0929 1.1654 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 -0.02 0.02 -0.04 -0.02 -0.02 -0.07 2 1 -0.05 0.17 0.00 0.30 -0.01 -0.07 0.46 0.18 -0.12 3 1 0.32 0.18 -0.12 -0.23 -0.07 0.20 -0.08 0.05 0.21 4 1 -0.36 0.00 0.12 0.08 -0.05 0.08 -0.23 -0.09 0.28 5 6 -0.06 0.02 0.00 -0.02 0.02 -0.04 -0.02 -0.02 0.07 6 1 0.00 -0.36 -0.12 0.05 -0.08 0.08 -0.09 -0.23 -0.28 7 1 0.18 0.32 0.12 0.07 0.23 0.20 0.05 -0.08 -0.21 8 1 0.17 -0.05 0.00 0.01 -0.30 -0.07 0.17 0.46 0.12 9 6 0.05 0.05 0.00 -0.02 0.02 0.08 -0.02 -0.02 0.00 10 1 0.18 -0.32 0.12 -0.16 0.09 -0.28 -0.09 0.15 -0.06 11 1 -0.12 -0.12 0.00 0.40 -0.40 0.14 0.07 0.07 0.00 12 1 -0.32 0.18 -0.12 -0.08 0.16 -0.28 0.16 -0.09 0.07 13 16 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 13 14 15 A A A Frequencies -- 1071.6178 1072.4739 1076.1326 Red. masses -- 1.3307 1.3294 1.3702 Frc consts -- 0.9003 0.9009 0.9349 IR Inten -- 11.3104 11.1969 11.8750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.02 -0.02 0.05 -0.04 0.03 0.01 0.08 2 1 -0.06 -0.24 0.04 0.23 -0.06 -0.06 -0.41 -0.11 0.12 3 1 -0.33 -0.20 0.07 -0.27 -0.11 0.16 0.14 -0.02 -0.22 4 1 0.45 0.04 -0.17 0.18 -0.03 0.02 0.11 0.09 -0.21 5 6 -0.10 0.02 0.02 0.06 -0.02 0.04 -0.01 -0.03 0.08 6 1 -0.04 -0.44 -0.17 -0.03 0.19 -0.02 -0.09 -0.11 -0.21 7 1 0.20 0.33 0.07 -0.11 -0.28 -0.16 0.02 -0.14 -0.22 8 1 0.24 0.06 0.04 -0.07 0.23 0.06 0.11 0.41 0.12 9 6 0.01 -0.01 -0.05 0.08 0.08 0.00 -0.02 0.02 0.08 10 1 0.07 -0.03 0.10 0.25 -0.40 0.14 -0.13 0.05 -0.22 11 1 -0.16 0.16 -0.07 -0.17 -0.17 0.00 0.30 -0.30 0.12 12 1 0.03 -0.06 0.10 -0.41 0.26 -0.14 -0.05 0.13 -0.22 13 16 0.03 -0.03 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1371.0956 1372.7133 1408.0803 Red. masses -- 1.1459 1.1450 1.1503 Frc consts -- 1.2692 1.2712 1.3437 IR Inten -- 0.4804 0.5085 1.8959 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.07 -0.02 0.03 -0.06 -0.02 0.03 2 1 -0.22 -0.04 0.01 0.37 0.11 -0.02 0.30 0.08 -0.01 3 1 -0.16 -0.12 0.13 0.29 0.22 -0.20 0.23 0.17 -0.17 4 1 -0.20 0.03 0.11 0.35 -0.04 -0.21 0.29 -0.03 -0.18 5 6 -0.01 -0.04 -0.02 -0.02 -0.07 -0.03 0.02 0.06 0.03 6 1 -0.03 0.21 0.11 -0.04 0.35 0.21 0.03 -0.29 -0.18 7 1 0.12 0.17 0.13 0.22 0.29 0.20 -0.17 -0.23 -0.17 8 1 0.04 0.22 0.01 0.11 0.37 0.02 -0.08 -0.30 -0.01 9 6 0.06 -0.06 0.04 0.00 0.00 0.00 0.04 -0.04 0.03 10 1 -0.16 0.38 -0.24 0.00 0.00 0.01 -0.12 0.27 -0.17 11 1 -0.32 0.32 -0.02 0.02 0.01 0.00 -0.22 0.22 -0.01 12 1 -0.38 0.16 -0.24 0.00 0.00 -0.01 -0.27 0.11 -0.17 13 16 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.9051 1464.7251 1464.8571 Red. masses -- 1.0515 1.0480 1.0474 Frc consts -- 1.3060 1.3247 1.3243 IR Inten -- 0.0119 10.3677 9.6008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 0.01 0.03 -0.01 0.00 -0.04 2 1 -0.11 0.41 0.00 0.19 0.00 0.00 -0.24 -0.12 0.00 3 1 -0.07 0.03 0.27 -0.10 -0.22 -0.22 0.16 0.30 0.24 4 1 0.06 0.05 -0.26 -0.21 0.12 -0.16 0.28 -0.19 0.30 5 6 -0.04 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.04 6 1 0.05 0.06 0.26 -0.10 0.17 -0.11 -0.21 0.30 -0.32 7 1 0.03 -0.07 -0.27 0.17 0.07 -0.19 0.33 0.18 -0.27 8 1 0.41 -0.11 0.00 0.02 -0.15 0.00 -0.11 -0.26 0.00 9 6 0.03 0.03 0.00 0.01 -0.01 -0.05 0.00 0.00 0.00 10 1 -0.07 0.02 -0.27 0.02 0.40 0.32 -0.01 0.03 -0.02 11 1 -0.30 -0.30 0.00 0.22 -0.21 0.00 -0.03 -0.06 0.00 12 1 0.02 -0.07 0.27 -0.40 -0.02 0.32 -0.02 -0.02 0.07 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 -- 1472.1208 1473.3526 1484.8991 Red. masses -- 1.0448 1.0450 1.0430 Frc consts -- 1.3340 1.3365 1.3550 IR Inten -- 24.6718 25.3818 41.9542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.03 2 1 -0.11 0.49 0.00 -0.11 0.27 0.00 -0.22 -0.04 0.00 3 1 -0.11 -0.01 0.30 -0.05 0.05 0.23 0.13 0.26 0.23 4 1 0.05 0.09 -0.36 0.07 0.01 -0.14 0.25 -0.15 0.21 5 6 0.04 -0.01 0.01 -0.02 0.01 0.01 0.00 0.01 -0.03 6 1 -0.09 -0.05 -0.36 0.01 0.07 0.14 0.15 -0.25 0.21 7 1 0.01 0.11 0.30 0.05 -0.05 -0.23 -0.26 -0.13 0.23 8 1 -0.49 0.11 0.00 0.27 -0.11 0.00 0.04 0.22 0.00 9 6 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.01 -0.01 -0.03 10 1 0.01 0.02 0.04 0.11 -0.04 0.38 0.01 0.31 0.24 11 1 0.02 -0.02 -0.01 0.41 0.41 0.00 0.17 -0.17 0.00 12 1 -0.02 -0.01 0.04 -0.04 0.11 -0.38 -0.31 -0.01 0.24 13 16 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 3074.0123 3075.1289 3075.2145 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7269 5.7306 5.7309 IR Inten -- 0.4030 3.0718 3.0771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 2 1 0.03 0.01 0.34 -0.04 -0.01 -0.38 -0.04 -0.01 -0.33 3 1 -0.20 0.20 -0.10 0.24 -0.24 0.12 0.20 -0.20 0.10 4 1 -0.07 -0.28 -0.10 0.08 0.32 0.11 0.07 0.28 0.10 5 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 0.00 0.01 0.01 6 1 0.29 0.07 -0.10 0.39 0.10 -0.14 -0.17 -0.04 0.06 7 1 -0.21 0.21 -0.10 -0.29 0.29 -0.14 0.11 -0.11 0.06 8 1 -0.01 -0.03 0.35 -0.01 -0.05 0.46 0.01 0.02 -0.19 9 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 10 1 0.31 0.09 -0.11 -0.08 -0.02 0.03 0.39 0.11 -0.14 11 1 -0.03 0.03 0.38 0.01 -0.01 -0.08 -0.04 0.04 0.47 12 1 -0.09 -0.31 -0.11 0.02 0.07 0.02 -0.11 -0.40 -0.14 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 -- 3184.2665 3185.1472 3185.3574 Red. masses -- 1.1062 1.1082 1.1084 Frc consts -- 6.6085 6.6244 6.6259 IR Inten -- 0.0714 8.6783 8.0489 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.02 -0.06 0.01 0.01 -0.03 0.00 2 1 0.00 -0.01 -0.03 0.00 -0.01 -0.06 0.00 -0.01 -0.04 3 1 -0.30 0.29 -0.14 -0.35 0.35 -0.17 -0.18 0.18 -0.09 4 1 0.11 0.37 0.14 0.12 0.42 0.15 0.06 0.23 0.08 5 6 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.03 0.01 0.00 6 1 0.40 0.11 -0.14 -0.43 -0.12 0.16 0.20 0.06 -0.07 7 1 0.30 -0.30 0.15 -0.34 0.35 -0.17 0.15 -0.15 0.07 8 1 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 0.02 9 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.06 -0.06 0.00 10 1 -0.31 -0.08 0.11 -0.03 -0.01 0.01 0.56 0.14 -0.20 11 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.01 12 1 -0.08 -0.32 -0.11 -0.01 -0.03 -0.01 0.14 0.57 0.20 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 -- 3187.0235 3187.7326 3187.9668 Red. masses -- 1.1105 1.1103 1.1105 Frc consts -- 6.6459 6.6472 6.6496 IR Inten -- 3.0640 2.1880 1.6026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.03 -0.01 -0.06 -0.01 -0.01 -0.04 2 1 0.04 0.01 0.46 0.05 0.01 0.54 0.03 0.01 0.31 3 1 0.14 -0.14 0.06 0.17 -0.18 0.08 0.10 -0.10 0.04 4 1 0.07 0.28 0.09 0.08 0.31 0.10 0.05 0.18 0.06 5 6 0.01 0.02 -0.05 -0.01 -0.03 0.06 0.01 0.01 -0.03 6 1 -0.27 -0.07 0.09 0.30 0.08 -0.10 -0.15 -0.04 0.05 7 1 0.16 -0.16 0.07 -0.20 0.19 -0.09 0.09 -0.09 0.04 8 1 -0.01 -0.04 0.47 0.01 0.06 -0.56 -0.01 -0.03 0.27 9 6 0.02 -0.02 -0.05 0.00 0.00 0.00 -0.02 0.02 0.07 10 1 -0.22 -0.06 0.07 -0.01 0.00 0.00 0.34 0.10 -0.11 11 1 -0.03 0.03 0.41 0.00 0.00 0.03 0.05 -0.05 -0.66 12 1 0.06 0.21 0.07 0.01 0.03 0.01 -0.09 -0.33 -0.11 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 -- 305.49170 305.56186 492.29532 X 0.99997 0.00756 -0.00001 Y -0.00756 0.99997 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28352 0.28346 0.17594 Rotational constants (GHZ): 5.90766 5.90630 3.66597 Zero-point vibrational energy 303624.2 (Joules/Mol) 72.56792 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 236.78 280.01 299.96 366.45 370.45 (Kelvin) 408.48 897.49 1012.96 1017.40 1322.10 1378.75 1381.63 1541.82 1543.05 1548.31 1972.70 1975.03 2025.91 2088.96 2107.41 2107.60 2118.05 2119.82 2136.44 4422.81 4424.42 4424.54 4581.44 4582.71 4583.01 4585.41 4586.43 4586.77 Zero-point correction= 0.115644 (Hartree/Particle) Thermal correction to Energy= 0.122254 Thermal correction to Enthalpy= 0.123198 Thermal correction to Gibbs Free Energy= 0.086326 Sum of electronic and zero-point Energies= -517.567647 Sum of electronic and thermal Energies= -517.561038 Sum of electronic and thermal Enthalpies= -517.560093 Sum of electronic and thermal Free Energies= -517.596965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.715 22.422 77.604 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.938 16.460 13.330 Vibration 1 0.623 1.886 2.497 Vibration 2 0.635 1.847 2.183 Vibration 3 0.642 1.828 2.057 Vibration 4 0.665 1.755 1.698 Vibration 5 0.667 1.750 1.679 Vibration 6 0.682 1.704 1.510 Q Log10(Q) Ln(Q) Total Bot 0.196293D-39 -39.707095 -91.428965 Total V=0 0.305843D+14 13.485499 31.051508 Vib (Bot) 0.962378D-52 -52.016654 -119.772773 Vib (Bot) 1 0.122671D+01 0.088743 0.204338 Vib (Bot) 2 0.102662D+01 0.011409 0.026271 Vib (Bot) 3 0.953265D+00 -0.020786 -0.047862 Vib (Bot) 4 0.764581D+00 -0.116576 -0.268427 Vib (Bot) 5 0.755294D+00 -0.121884 -0.280648 Vib (Bot) 6 0.675801D+00 -0.170181 -0.391857 Vib (V=0) 0.149948D+02 1.175939 2.707700 Vib (V=0) 1 0.182470D+01 0.261191 0.601414 Vib (V=0) 2 0.164191D+01 0.215348 0.495857 Vib (V=0) 3 0.157644D+01 0.197676 0.455167 Vib (V=0) 4 0.141356D+01 0.150313 0.346109 Vib (V=0) 5 0.140580D+01 0.147923 0.340605 Vib (V=0) 6 0.134066D+01 0.127318 0.293161 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767377D+05 4.885009 11.248148 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027646 -0.000013860 0.000051177 2 1 -0.000001823 -0.000012080 0.000014044 3 1 0.000002874 0.000005346 -0.000008353 4 1 -0.000025698 -0.000007354 -0.000008765 5 6 -0.000014886 -0.000025955 0.000034733 6 1 0.000014569 0.000022089 -0.000002507 7 1 0.000008156 -0.000000357 0.000005036 8 1 0.000017057 -0.000012622 0.000010178 9 6 0.000032195 -0.000011239 0.000005287 10 1 -0.000009972 0.000002533 -0.000003288 11 1 -0.000023838 0.000024102 -0.000074748 12 1 -0.000000487 0.000001393 -0.000008693 13 16 -0.000025791 0.000028005 -0.000014103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074748 RMS 0.000021510 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 --- 0.00106 0.00158 0.00180 0.00639 0.00653 Eigenvalues --- 0.00985 0.04589 0.04908 0.04969 0.04993 Eigenvalues --- 0.06156 0.06167 0.10059 0.10102 0.10197 Eigenvalues --- 0.10200 0.10484 0.10497 0.14580 0.14603 Eigenvalues --- 0.17284 0.26009 0.29068 0.29240 0.53317 Eigenvalues --- 0.55103 0.55219 0.74720 0.76456 0.76459 Eigenvalues --- 0.86400 0.88819 0.88825 Angle between quadratic step and forces= 75.12 degrees. Linear search not attempted -- first point. TrRot= 0.000069 -0.000085 0.000094 -0.000009 -0.000085 -0.000009 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.00039 0.00003 0.00000 -0.00006 -0.00002 3.00037 Y1 0.80816 -0.00001 0.00000 -0.00057 -0.00071 0.80745 Z1 0.50159 0.00005 0.00000 0.00095 0.00129 0.50288 X2 2.82656 0.00000 0.00000 0.00176 0.00163 2.82819 Y2 0.76351 -0.00001 0.00000 -0.00862 -0.00875 0.75475 Z2 2.55619 0.00001 0.00000 0.00095 0.00128 2.55747 X3 4.39653 0.00000 0.00000 0.00175 0.00182 4.39835 Y3 -0.56108 0.00001 0.00000 0.00447 0.00431 -0.55678 Z3 -0.15508 -0.00001 0.00000 -0.00571 -0.00525 -0.16032 X4 3.52252 -0.00003 0.00000 -0.00433 -0.00420 3.51833 Y4 2.69138 -0.00001 0.00000 0.00282 0.00267 2.69405 Z4 -0.15863 -0.00001 0.00000 0.00730 0.00769 -0.15094 X5 -0.80034 -0.00001 0.00000 0.00025 0.00022 -0.80011 Y5 -3.00221 -0.00003 0.00000 -0.00026 -0.00033 -3.00254 Z5 0.50148 0.00003 0.00000 0.00090 0.00092 0.50240 X6 -2.68368 0.00001 0.00000 -0.00166 -0.00164 -2.68532 Y6 -3.52712 0.00002 0.00000 0.00204 0.00201 -3.52512 Z6 -0.15630 0.00000 0.00000 0.00471 0.00458 -0.15172 X7 0.57010 0.00001 0.00000 -0.00243 -0.00242 0.56767 Y7 -4.39587 0.00000 0.00000 -0.00106 -0.00115 -4.39702 Z7 -0.15788 0.00001 0.00000 -0.00305 -0.00290 -0.16079 X8 -0.75322 0.00002 0.00000 0.00531 0.00511 -0.74812 Y8 -2.82892 -0.00001 0.00000 -0.00151 -0.00158 -2.83049 Z8 2.55609 0.00001 0.00000 0.00090 0.00093 2.55701 X9 -2.20036 0.00003 0.00000 -0.00008 -0.00002 -2.20038 Y9 2.19403 -0.00001 0.00000 0.00073 0.00069 2.19472 Z9 0.50146 0.00001 0.00000 -0.00173 -0.00182 0.49964 X10 -4.09221 -0.00001 0.00000 -0.00010 0.00002 -4.09219 Y10 1.70347 0.00000 0.00000 -0.00001 -0.00002 1.70344 Z10 -0.15836 0.00000 0.00000 -0.00122 -0.00147 -0.15984 X11 -2.07423 -0.00002 0.00000 -0.00050 -0.00061 -2.07484 Y11 2.06597 0.00002 0.00000 0.00332 0.00327 2.06924 Z11 2.55603 -0.00007 0.00000 -0.00173 -0.00182 2.55422 X12 -1.71370 0.00000 0.00000 -0.00023 -0.00008 -1.71378 Y12 4.08785 0.00000 0.00000 0.00006 0.00000 4.08785 Z12 -0.15566 -0.00001 0.00000 -0.00383 -0.00388 -0.15954 X13 0.00020 -0.00003 0.00000 0.00004 0.00020 0.00039 Y13 0.00006 0.00003 0.00000 -0.00032 -0.00041 -0.00035 Z13 -0.98460 -0.00001 0.00000 0.00035 0.00044 -0.98415 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008753 0.001800 NO RMS Displacement 0.002891 0.001200 NO Predicted change in Energy=-3.327686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP64|Freq|RB3LYP|6-31G(d,p)|C3H9S1(1+)|MS408|06-Dec-201 2|0||# freq b3lyp/6-31g(d,p) geom=connectivity||SCH33+ frequency||1,1| C,1.58774,0.427659,0.265428|H,1.495752,0.404031,1.352678|H,2.326542,-0 .296912,-0.082063|H,1.864039,1.424219,-0.083942|C,-0.42352,-1.588702,0 .265371|H,-1.420141,-1.866474,-0.082711|H,0.301683,-2.326194,-0.083548 |H,-0.398588,-1.496998,1.352622|C,-1.164381,1.161031,0.265361|H,-2.165 504,0.901436,-0.083803|H,-1.097636,1.093262,1.352595|H,-0.906853,2.163 195,-0.082373|S,0.000104,0.000032,-0.521026||Version=EM64W-G09RevC.01| State=1-A|HF=-517.6832914|RMSD=2.781e-009|RMSF=2.151e-005|ZeroPoint=0. 1156443|Thermal=0.1222539|Dipole=-0.0000363,0.0000051,0.3797047|Dipole 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THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 3 minutes 39.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 00:01:41 2012.