Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86571/Gau-14603.inp" -scrdir="/home/scan-user-1/run/86571/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14604. 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 27-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6362672.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=-5,140=1/1,2,3; 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 Frequency -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -0.00007 0.00045 -0.52087 C 0.3644 -1.60364 0.26504 H -0.38713 -2.31379 -0.08482 H 1.35048 -1.91754 -0.08231 H 0.3421 -1.51212 1.35246 C -1.57115 0.48604 0.26537 H -1.81039 1.49249 -0.08295 H -2.33591 -0.21057 -0.08306 H -1.48058 0.45786 1.35262 C 1.20688 1.11704 0.26546 H 2.19751 0.82043 -0.08404 H 0.98651 2.12813 -0.08194 H 1.13771 1.05131 1.35268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000065 0.000446 -0.520866 2 6 0 0.364396 -1.603643 0.265036 3 1 0 -0.387127 -2.313789 -0.084822 4 1 0 1.350483 -1.917539 -0.082311 5 1 0 0.342097 -1.512122 1.352464 6 6 0 -1.571151 0.486041 0.265372 7 1 0 -1.810390 1.492486 -0.082952 8 1 0 -2.335906 -0.210565 -0.083063 9 1 0 -1.480582 0.457864 1.352617 10 6 0 1.206880 1.117042 0.265462 11 1 0 2.197505 0.820433 -0.084040 12 1 0 0.986508 2.128135 -0.081935 13 1 0 1.137706 1.051315 1.352681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.823068 0.000000 3 H 2.386553 1.091556 0.000000 4 H 2.386415 1.091581 1.782220 0.000000 5 H 2.431934 1.091500 1.800064 1.799940 0.000000 6 C 1.822713 2.848354 3.059999 3.799214 2.972363 7 H 2.386468 3.799580 4.063670 4.649665 3.965008 8 H 2.385865 3.058344 2.867280 4.062416 3.305524 9 H 2.431275 2.972640 3.308162 3.964402 2.683841 10 C 1.822585 2.848141 3.799231 3.057818 2.973538 11 H 2.385898 3.059132 4.062471 2.865997 3.308609 12 H 2.386011 3.799155 4.649470 4.062014 3.965380 13 H 2.430849 2.971495 3.964272 3.304326 2.684065 6 7 8 9 10 6 C 0.000000 7 H 1.091557 0.000000 8 H 1.091566 1.782288 0.000000 9 H 1.091375 1.800021 1.799876 0.000000 10 C 2.848792 3.060436 3.799387 2.973024 0.000000 11 H 3.799562 4.063850 4.649169 3.965320 1.091543 12 H 3.059202 2.868221 4.062998 3.306702 1.091585 13 H 2.973160 3.308617 3.964805 2.684700 1.091398 11 12 13 11 H 0.000000 12 H 1.782303 0.000000 13 H 1.800180 1.800146 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 16 0 0.000065 -0.000446 -0.520866 2 6 0 -0.363900 1.603756 0.265036 3 1 0 0.387843 2.313669 -0.084822 4 1 0 -1.349890 1.917957 -0.082311 5 1 0 -0.341629 1.512228 1.352464 6 6 0 1.571001 -0.486527 0.265372 7 1 0 1.809928 -1.493046 -0.082952 8 1 0 2.335971 0.209842 -0.083063 9 1 0 1.480440 -0.458322 1.352617 10 6 0 -1.207225 -1.116669 0.265462 11 1 0 -2.197759 -0.819753 -0.084040 12 1 0 -0.987166 -2.127830 -0.081935 13 1 0 -1.138031 -1.050963 1.352681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072726 5.9049529 3.6649123 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9236005331 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 on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.31D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683281500 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -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=18907100. 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= 3.65D+01 2.67D+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 7.24D-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= 1.11D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.01D-07 6.91D-05. 10 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.32D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.64D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 with 42 vectors. Isotropic polarizability for W= 0.000000 47.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -89.16705 -10.41829 -10.41827 -10.41826 -8.22558 Alpha occ. eigenvalues -- -6.18818 -6.18818 -6.18207 -1.06899 -0.92095 Alpha occ. eigenvalues -- -0.92087 -0.81206 -0.66846 -0.66215 -0.66213 Alpha occ. eigenvalues -- -0.62222 -0.62216 -0.60272 -0.58064 -0.58058 Alpha occ. eigenvalues -- -0.51505 Alpha virt. eigenvalues -- -0.17631 -0.17615 -0.13436 -0.09936 -0.05808 Alpha virt. eigenvalues -- -0.05805 -0.05748 -0.02780 -0.02774 -0.00501 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16091 0.17618 0.17620 Alpha virt. eigenvalues -- 0.23364 0.23367 0.25260 0.37264 0.39645 Alpha virt. eigenvalues -- 0.39651 0.45535 0.48782 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58582 0.59308 0.59319 0.65039 0.65042 Alpha virt. eigenvalues -- 0.65517 0.66944 0.71060 0.71062 0.71725 Alpha virt. eigenvalues -- 0.71730 0.71843 0.80379 0.80390 1.09284 Alpha virt. eigenvalues -- 1.10771 1.10799 1.21614 1.24088 1.24092 Alpha virt. eigenvalues -- 1.31727 1.31737 1.39917 1.74932 1.81891 Alpha virt. eigenvalues -- 1.81903 1.82550 1.82577 1.84375 1.84388 Alpha virt. eigenvalues -- 1.87301 1.87310 1.89733 1.91294 1.91317 Alpha virt. eigenvalues -- 2.14992 2.14997 2.15224 2.15331 2.16389 Alpha virt. eigenvalues -- 2.16391 2.38452 2.42210 2.42233 2.59527 Alpha virt. eigenvalues -- 2.59529 2.62129 2.63306 2.63881 2.63887 Alpha virt. eigenvalues -- 2.93730 2.99004 2.99016 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20251 3.21847 3.22605 3.22611 3.70233 Alpha virt. eigenvalues -- 4.20632 4.23986 4.23989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971567 0.250657 -0.030577 -0.030577 -0.032173 0.250549 2 C 0.250657 5.162875 0.381883 0.381881 0.376128 -0.030063 3 H -0.030577 0.381883 0.462049 -0.014788 -0.018463 -0.000566 4 H -0.030577 0.381881 -0.014788 0.462120 -0.018467 0.002096 5 H -0.032173 0.376128 -0.018463 -0.018467 0.492225 -0.004095 6 C 0.250549 -0.030063 -0.000566 0.002096 -0.004095 5.162779 7 H -0.030570 0.002096 0.000000 -0.000052 0.000005 0.381890 8 H -0.030610 -0.000572 0.001492 0.000001 -0.000283 0.381905 9 H -0.032201 -0.004098 -0.000282 0.000005 0.004016 0.376165 10 C 0.250529 -0.030092 0.002097 -0.000573 -0.004085 -0.030054 11 H -0.030606 -0.000573 0.000001 0.001497 -0.000282 0.002097 12 H -0.030592 0.002098 -0.000052 0.000001 0.000005 -0.000573 13 H -0.032232 -0.004100 0.000005 -0.000284 0.004015 -0.004091 7 8 9 10 11 12 1 S -0.030570 -0.030610 -0.032201 0.250529 -0.030606 -0.030592 2 C 0.002096 -0.000572 -0.004098 -0.030092 -0.000573 0.002098 3 H 0.000000 0.001492 -0.000282 0.002097 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000573 0.001497 0.000001 5 H 0.000005 -0.000283 0.004016 -0.004085 -0.000282 0.000005 6 C 0.381890 0.381905 0.376165 -0.030054 0.002097 -0.000573 7 H 0.462033 -0.014783 -0.018458 -0.000570 0.000000 0.001491 8 H -0.014783 0.462110 -0.018464 0.002097 -0.000052 0.000001 9 H -0.018458 -0.018464 0.492246 -0.004090 0.000005 -0.000283 10 C -0.000570 0.002097 -0.004090 5.162810 0.381915 0.381893 11 H 0.000000 -0.000052 0.000005 0.381915 0.462029 -0.014782 12 H 0.001491 0.000001 -0.000283 0.381893 -0.014782 0.462070 13 H -0.000282 0.000005 0.004012 0.376167 -0.018448 -0.018445 13 1 S -0.032232 2 C -0.004100 3 H 0.000005 4 H -0.000284 5 H 0.004015 6 C -0.004091 7 H -0.000282 8 H 0.000005 9 H 0.004012 10 C 0.376167 11 H -0.018448 12 H -0.018445 13 H 0.492255 Mulliken charges: 1 1 S 0.556837 2 C -0.488119 3 H 0.217201 4 H 0.217139 5 H 0.201453 6 C -0.488038 7 H 0.217199 8 H 0.217155 9 H 0.201427 10 C -0.488045 11 H 0.217199 12 H 0.217169 13 H 0.201423 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556837 2 C 0.147674 6 C 0.147743 10 C 0.147746 APT charges: 1 1 S 0.387845 2 C -0.005416 3 H 0.082539 4 H 0.082523 5 H 0.044462 6 C -0.005674 7 H 0.082612 8 H 0.082550 9 H 0.044477 10 C -0.005619 11 H 0.082603 12 H 0.082601 13 H 0.044497 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.387845 2 C 0.204108 6 C 0.203965 10 C 0.204082 Electronic spatial extent (au): = 414.0529 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.9657 Tot= 0.9657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8849 YY= -22.8877 ZZ= -30.6386 XY= -0.0009 XZ= 0.0007 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5855 YY= 2.5827 ZZ= -5.1682 XY= -0.0009 XZ= 0.0007 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8643 YYY= 2.3603 ZZZ= 5.4662 XYY= -1.8627 XXY= -2.3638 XXZ= -0.7835 XZZ= 0.0017 YZZ= 0.0054 YYZ= -0.7821 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.3158 YYYY= -194.2221 ZZZZ= -76.3574 XXXY= -0.0117 XXXZ= 1.6143 YYYX= -0.0037 YYYZ= 2.0206 ZZZX= 0.0030 ZZZY= 0.0084 XXYY= -64.7595 XXZZ= -50.5272 YYZZ= -50.5148 XXYZ= -2.0223 YYXZ= -1.6111 ZZXY= 0.0029 N-N= 1.859236005331D+02 E-N=-1.583471608460D+03 KE= 5.151288785679D+02 Exact polarizability: 52.255 -0.002 52.250 0.001 0.004 39.244 Approx polarizability: 72.321 -0.002 72.314 0.000 0.010 57.974 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 --- -20.0189 -0.0039 0.0004 0.0021 12.6443 29.0063 Low frequencies --- 162.2815 194.7031 204.5598 Diagonal vibrational polarizability: 0.9116399 0.9115756 0.9925778 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 -- 162.2252 194.6919 204.5261 Red. masses -- 1.0182 1.0391 1.0391 Frc consts -- 0.0158 0.0232 0.0256 IR Inten -- 0.0006 0.0606 0.0603 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 2 6 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.04 3 1 0.20 -0.09 0.29 -0.25 0.11 -0.29 0.09 -0.03 0.17 4 1 0.14 0.17 -0.29 -0.18 -0.20 0.35 0.06 0.08 -0.06 5 1 -0.37 -0.08 0.00 0.40 0.06 0.01 -0.13 -0.08 0.03 6 6 0.01 0.02 0.00 -0.01 0.00 0.03 0.00 -0.01 -0.03 7 1 -0.16 -0.11 0.26 -0.20 -0.15 0.34 -0.15 -0.11 0.16 8 1 0.06 -0.18 -0.27 0.08 -0.24 -0.26 0.05 -0.17 -0.24 9 1 0.11 0.33 0.00 0.08 0.37 0.02 0.09 0.22 -0.03 10 6 0.01 -0.02 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 11 1 -0.02 0.16 0.23 0.00 0.05 0.01 0.04 -0.32 -0.38 12 1 -0.16 0.03 -0.23 -0.05 0.01 -0.12 0.32 -0.06 0.38 13 1 0.21 -0.23 0.00 0.03 -0.09 -0.03 -0.31 0.35 0.00 4 5 6 A A A Frequencies -- 254.2343 255.8326 284.1217 Red. masses -- 2.5332 2.5403 2.7934 Frc consts -- 0.0965 0.0980 0.1329 IR Inten -- 0.0748 0.0817 0.0219 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.07 -0.01 -0.07 0.06 0.01 0.00 -0.01 0.17 2 6 0.20 -0.04 0.04 0.12 0.14 -0.05 -0.02 0.11 -0.09 3 1 0.33 -0.19 0.01 0.22 -0.02 -0.16 -0.01 0.03 -0.25 4 1 0.24 0.19 0.16 0.15 0.27 -0.03 0.00 0.03 -0.22 5 1 0.30 -0.09 0.04 0.17 0.24 -0.05 -0.06 0.38 -0.07 6 6 0.01 0.23 0.03 -0.13 -0.05 0.05 0.13 -0.02 -0.11 7 1 0.27 0.25 0.14 -0.20 -0.07 0.03 0.06 0.00 -0.21 8 1 -0.16 0.39 -0.03 -0.04 -0.12 0.13 0.04 0.00 -0.28 9 1 -0.01 0.33 0.02 -0.21 -0.09 0.04 0.41 -0.06 -0.08 10 6 -0.11 -0.06 -0.05 0.14 -0.19 -0.01 -0.11 -0.08 -0.11 11 1 -0.08 -0.02 -0.12 0.05 -0.42 0.07 -0.03 -0.02 -0.29 12 1 -0.11 -0.06 -0.06 0.39 -0.10 -0.13 -0.05 -0.03 -0.22 13 1 -0.18 -0.07 -0.05 0.20 -0.29 -0.01 -0.34 -0.24 -0.09 7 8 9 A A A Frequencies -- 623.5010 704.0112 705.6644 Red. masses -- 4.9174 6.1137 6.1265 Frc consts -- 1.1263 1.7853 1.7974 IR Inten -- 2.3467 1.1482 1.1510 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 0.14 0.21 0.00 0.21 -0.14 0.00 2 6 0.06 -0.28 -0.11 0.09 -0.25 -0.12 -0.04 0.29 0.13 3 1 0.04 -0.28 -0.16 -0.05 -0.07 -0.05 -0.08 0.35 0.17 4 1 0.09 -0.27 -0.16 0.07 -0.35 -0.16 -0.08 0.08 0.06 5 1 0.02 -0.09 -0.09 -0.01 -0.18 -0.11 -0.08 0.17 0.12 6 6 -0.28 0.09 -0.11 -0.10 0.07 -0.05 -0.37 0.10 -0.17 7 1 -0.26 0.11 -0.16 -0.28 0.05 -0.12 -0.21 0.12 -0.13 8 1 -0.28 0.06 -0.16 0.08 -0.08 0.03 -0.35 0.08 -0.18 9 1 -0.09 0.03 -0.09 -0.09 -0.03 -0.05 -0.22 0.09 -0.16 10 6 0.21 0.20 -0.11 -0.29 -0.26 0.17 -0.04 -0.08 0.04 11 1 0.22 0.17 -0.16 -0.27 -0.21 0.17 0.06 0.13 -0.04 12 1 0.19 0.21 -0.16 -0.16 -0.21 0.13 -0.22 -0.15 0.11 13 1 0.07 0.06 -0.09 -0.17 -0.18 0.16 -0.08 0.01 0.04 10 11 12 A A A Frequencies -- 918.0750 958.0159 959.6587 Red. masses -- 1.1572 1.1708 1.1711 Frc consts -- 0.5747 0.6331 0.6354 IR Inten -- 0.0001 1.0805 1.1523 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 2 6 -0.07 -0.02 0.00 -0.02 -0.03 0.06 -0.03 0.02 -0.06 3 1 0.17 -0.32 -0.12 0.05 -0.24 -0.24 0.07 0.03 0.16 4 1 0.02 0.37 0.12 0.07 0.03 -0.14 -0.07 0.24 0.26 5 1 0.17 0.04 0.00 -0.02 0.39 0.09 0.16 -0.40 -0.10 6 6 0.02 0.06 0.00 -0.02 -0.03 0.03 -0.03 0.02 0.08 7 1 -0.36 0.01 -0.12 0.12 0.02 -0.02 -0.20 0.10 -0.29 8 1 0.31 -0.20 0.12 -0.20 0.09 -0.15 -0.13 -0.03 -0.25 9 1 -0.05 -0.17 0.00 0.20 0.03 0.04 0.51 -0.19 0.13 10 6 0.05 -0.05 0.00 -0.02 -0.03 -0.08 -0.03 0.02 -0.02 11 1 0.19 0.31 -0.12 -0.14 -0.05 0.26 -0.13 -0.16 0.13 12 1 -0.32 -0.17 0.12 -0.12 -0.17 0.29 0.14 0.05 -0.01 13 1 -0.12 0.13 0.00 0.40 0.39 -0.14 0.15 0.01 -0.03 13 14 15 A A A Frequencies -- 1071.0047 1071.9858 1076.1118 Red. masses -- 1.3314 1.3305 1.3694 Frc consts -- 0.8998 0.9008 0.9343 IR Inten -- 11.3251 11.2053 11.8836 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.04 0.00 -0.04 0.02 0.00 0.00 0.00 0.06 2 6 -0.07 -0.01 -0.04 0.09 0.03 -0.03 -0.01 0.03 -0.08 3 1 0.13 -0.19 0.01 -0.16 0.40 0.19 0.03 0.12 0.20 4 1 -0.04 0.34 0.18 -0.03 -0.34 -0.03 -0.08 0.12 0.21 5 1 0.19 -0.17 -0.06 -0.15 -0.21 -0.05 0.09 -0.38 -0.11 6 6 -0.03 -0.11 -0.01 -0.01 -0.01 0.04 0.03 0.00 -0.08 7 1 0.49 -0.05 0.16 0.00 0.03 -0.07 0.08 -0.09 0.21 8 1 -0.40 0.24 -0.11 -0.11 0.02 -0.10 0.17 0.00 0.23 9 1 0.02 0.25 -0.02 0.20 -0.03 0.06 -0.42 0.11 -0.12 10 6 0.04 -0.03 0.04 0.07 -0.08 -0.02 -0.03 -0.01 -0.08 11 1 0.16 0.18 -0.14 0.21 0.35 -0.07 -0.16 -0.08 0.23 12 1 -0.14 -0.04 -0.03 -0.40 -0.25 0.18 -0.02 -0.11 0.20 13 1 -0.20 -0.05 0.06 -0.06 0.25 -0.04 0.33 0.27 -0.12 16 17 18 A A A Frequencies -- 1370.6647 1372.0241 1407.7809 Red. masses -- 1.1458 1.1452 1.1501 Frc consts -- 1.2683 1.2701 1.3429 IR Inten -- 0.4788 0.5028 1.8225 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.06 0.03 0.01 -0.05 -0.02 0.01 -0.06 -0.03 3 1 0.18 -0.26 -0.19 -0.16 0.23 0.15 -0.16 0.24 0.17 4 1 -0.05 -0.31 -0.17 0.04 0.27 0.17 0.04 0.28 0.17 5 1 0.06 -0.33 -0.02 -0.08 0.29 0.02 -0.07 0.30 0.01 6 6 0.02 0.00 0.01 0.08 -0.02 0.03 -0.06 0.02 -0.03 7 1 -0.08 -0.01 -0.04 -0.40 -0.04 -0.23 0.30 0.02 0.18 8 1 -0.06 0.05 -0.06 -0.31 0.26 -0.23 0.23 -0.19 0.17 9 1 -0.09 0.01 0.00 -0.42 0.13 -0.02 0.30 -0.10 0.01 10 6 0.06 0.05 -0.03 0.02 0.02 -0.01 0.04 0.04 -0.03 11 1 -0.17 -0.35 0.22 -0.06 -0.12 0.09 -0.12 -0.26 0.17 12 1 -0.36 -0.14 0.23 -0.13 -0.05 0.07 -0.27 -0.11 0.18 13 1 -0.30 -0.29 0.02 -0.12 -0.09 0.01 -0.23 -0.22 0.01 19 20 21 A A A Frequencies -- 1451.7238 1464.1344 1464.8174 Red. masses -- 1.0515 1.0481 1.0477 Frc consts -- 1.3057 1.3237 1.3245 IR Inten -- 0.0145 10.3475 10.2045 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.01 0.00 0.00 0.01 -0.05 0.00 0.00 -0.01 3 1 0.03 0.07 0.27 0.35 -0.19 0.32 0.09 -0.06 0.05 4 1 0.05 -0.06 -0.26 -0.23 -0.33 0.32 -0.07 -0.08 0.12 5 1 0.41 0.10 0.00 -0.07 0.30 0.00 -0.08 0.07 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.01 -0.01 0.01 0.05 7 1 0.05 -0.06 0.27 0.07 0.06 -0.12 0.35 0.20 -0.31 8 1 -0.07 -0.02 -0.27 0.06 -0.09 -0.04 0.16 -0.37 -0.33 9 1 -0.12 -0.40 0.00 -0.05 0.09 0.00 -0.30 0.07 0.00 10 6 0.03 -0.03 0.00 0.01 0.01 0.03 -0.01 -0.01 -0.03 11 1 -0.07 -0.03 0.26 0.00 -0.29 -0.21 -0.02 0.29 0.26 12 1 0.01 0.07 -0.28 -0.28 0.04 -0.25 0.29 -0.02 0.20 13 1 -0.28 0.31 0.00 0.14 0.17 0.00 -0.19 -0.11 0.00 22 23 24 A A A Frequencies -- 1472.1670 1473.0372 1484.6614 Red. masses -- 1.0448 1.0449 1.0431 Frc consts -- 1.3342 1.3358 1.3547 IR Inten -- 24.5548 24.8825 42.0025 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 -0.04 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.03 3 1 0.01 0.11 0.32 0.05 0.04 0.22 0.25 -0.14 0.22 4 1 0.08 -0.07 -0.36 0.00 -0.07 -0.12 -0.16 -0.24 0.21 5 1 0.51 0.10 0.00 0.24 0.10 -0.01 -0.04 0.22 0.00 6 6 -0.01 -0.04 0.01 0.01 0.02 0.01 0.01 0.00 -0.03 7 1 -0.05 0.09 -0.35 0.05 -0.03 0.18 -0.26 -0.15 0.21 8 1 0.11 -0.01 0.28 -0.07 -0.03 -0.24 -0.12 0.27 0.24 9 1 0.12 0.47 0.00 -0.12 -0.30 0.00 0.23 -0.05 0.00 10 6 0.00 0.00 -0.01 -0.03 0.03 0.00 -0.01 -0.01 -0.03 11 1 0.00 0.02 0.02 0.12 0.04 -0.37 -0.01 0.30 0.25 12 1 0.02 -0.02 0.06 -0.03 -0.11 0.39 0.30 -0.02 0.22 13 1 0.00 -0.05 -0.01 0.39 -0.43 0.00 -0.19 -0.15 0.00 25 26 27 A A A Frequencies -- 3074.0014 3075.1138 3075.1986 Red. masses -- 1.0286 1.0285 1.0286 Frc consts -- 5.7269 5.7305 5.7309 IR Inten -- 0.4017 3.0662 3.0759 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.00 0.00 0.00 3 1 0.21 0.19 -0.10 -0.33 -0.30 0.15 -0.03 -0.03 0.01 4 1 -0.27 0.08 -0.10 0.42 -0.13 0.15 0.05 -0.01 0.02 5 1 0.01 -0.03 0.33 -0.01 0.06 -0.51 0.00 0.01 -0.05 6 6 -0.02 0.01 -0.01 -0.02 0.00 -0.01 0.02 -0.01 0.01 7 1 0.07 -0.30 -0.11 0.05 -0.23 -0.08 -0.08 0.35 0.12 8 1 0.23 0.21 -0.11 0.18 0.17 -0.08 -0.26 -0.24 0.12 9 1 -0.04 0.01 0.36 -0.03 0.01 0.27 0.04 -0.01 -0.41 10 6 0.02 0.02 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 11 1 -0.30 0.09 -0.11 -0.16 0.05 -0.06 -0.37 0.12 -0.13 12 1 0.07 -0.31 -0.11 0.04 -0.15 -0.05 0.09 -0.38 -0.14 13 1 0.03 0.03 0.37 0.02 0.01 0.19 0.04 0.03 0.45 28 29 30 A A A Frequencies -- 3184.3847 3185.3402 3185.4631 Red. masses -- 1.1062 1.1083 1.1084 Frc consts -- 6.6090 6.6257 6.6264 IR Inten -- 0.0349 8.4222 8.3033 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.01 0.00 -0.08 -0.02 0.00 -0.01 0.00 0.00 3 1 -0.27 -0.25 0.13 0.38 0.36 -0.18 0.06 0.06 -0.03 4 1 -0.38 0.12 -0.14 0.52 -0.17 0.19 0.10 -0.03 0.04 5 1 0.01 0.00 -0.02 -0.01 -0.01 0.03 0.00 0.00 0.00 6 6 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.02 0.05 -0.01 7 1 -0.09 0.38 0.14 -0.08 0.33 0.12 0.08 -0.35 -0.13 8 1 0.32 0.29 -0.15 0.28 0.26 -0.13 -0.30 -0.27 0.14 9 1 0.00 -0.01 -0.04 0.00 -0.01 -0.03 0.00 0.01 0.06 10 6 -0.03 0.04 0.01 -0.01 0.02 0.00 -0.05 0.06 0.01 11 1 0.32 -0.09 0.12 0.15 -0.04 0.05 0.48 -0.14 0.18 12 1 0.08 -0.37 -0.13 0.04 -0.16 -0.06 0.12 -0.55 -0.19 13 1 -0.01 0.00 -0.05 0.00 0.00 -0.03 -0.01 0.01 -0.05 31 32 33 A A A Frequencies -- 3186.8372 3187.5435 3187.9592 Red. masses -- 1.1105 1.1103 1.1104 Frc consts -- 6.6447 6.6468 6.6490 IR Inten -- 2.9282 2.0605 1.9464 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.07 0.00 0.03 -0.06 0.00 0.00 -0.01 3 1 0.25 0.23 -0.11 -0.21 -0.19 0.09 -0.04 -0.03 0.01 4 1 -0.28 0.08 -0.09 0.23 -0.07 0.07 0.04 -0.01 0.01 5 1 -0.01 0.05 -0.59 0.01 -0.05 0.50 0.00 -0.01 0.09 6 6 -0.02 0.01 0.04 -0.02 0.01 0.06 0.02 -0.01 -0.05 7 1 0.05 -0.24 -0.08 0.07 -0.32 -0.10 -0.05 0.24 0.08 8 1 0.12 0.12 -0.05 0.17 0.17 -0.07 -0.14 -0.13 0.06 9 1 0.03 -0.01 -0.38 0.05 -0.02 -0.54 -0.04 0.01 0.41 10 6 0.01 0.01 0.04 0.01 0.01 0.03 0.03 0.02 0.07 11 1 -0.18 0.06 -0.06 -0.15 0.05 -0.05 -0.38 0.12 -0.13 12 1 0.04 -0.15 -0.05 0.03 -0.13 -0.04 0.07 -0.28 -0.09 13 1 -0.02 -0.02 -0.32 -0.02 -0.02 -0.27 -0.05 -0.05 -0.65 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.51175 305.63177 492.43776 X 0.99973 -0.02303 0.00001 Y 0.02303 0.99973 -0.00001 Z -0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28350 0.28339 0.17589 Rotational constants (GHZ): 5.90727 5.90495 3.66491 Zero-point vibrational energy 303531.6 (Joules/Mol) 72.54578 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.41 280.12 294.27 365.79 368.09 (Kelvin) 408.79 897.08 1012.91 1015.29 1320.90 1378.37 1380.73 1540.93 1542.35 1548.28 1972.08 1974.03 2025.48 2088.70 2106.56 2107.54 2118.12 2119.37 2136.09 4422.80 4424.40 4424.52 4581.61 4582.99 4583.17 4585.14 4586.16 4586.76 Zero-point correction= 0.115609 (Hartree/Particle) Thermal correction to Energy= 0.122232 Thermal correction to Enthalpy= 0.123177 Thermal correction to Gibbs Free Energy= 0.086267 Sum of electronic and zero-point Energies= -517.567672 Sum of electronic and thermal Energies= -517.561049 Sum of electronic and thermal Enthalpies= -517.560105 Sum of electronic and thermal Free Energies= -517.597014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.702 22.441 77.683 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.334 Vibrational 74.925 16.479 13.408 Vibration 1 0.622 1.889 2.524 Vibration 2 0.635 1.847 2.183 Vibration 3 0.640 1.833 2.092 Vibration 4 0.665 1.756 1.701 Vibration 5 0.666 1.753 1.690 Vibration 6 0.683 1.703 1.509 Q Log10(Q) Ln(Q) Total Bot 0.208908D-39 -39.680045 -91.366680 Total V=0 0.313559D+14 13.496319 31.076423 Vib (Bot) 0.102393D-51 -51.989731 -119.710780 Vib (Bot) 1 0.124535D+01 0.095290 0.219413 Vib (Bot) 2 0.102621D+01 0.011237 0.025874 Vib (Bot) 3 0.973210D+00 -0.011793 -0.027155 Vib (Bot) 4 0.766134D+00 -0.115695 -0.266399 Vib (Bot) 5 0.760760D+00 -0.118752 -0.273438 Vib (Bot) 6 0.675208D+00 -0.170562 -0.392734 Vib (V=0) 0.153686D+02 1.186633 2.732323 Vib (V=0) 1 0.184197D+01 0.265283 0.610836 Vib (V=0) 2 0.164154D+01 0.215251 0.495634 Vib (V=0) 3 0.159414D+01 0.202526 0.466333 Vib (V=0) 4 0.141486D+01 0.150712 0.347027 Vib (V=0) 5 0.141036D+01 0.149330 0.343845 Vib (V=0) 6 0.134018D+01 0.127164 0.292806 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767601D+05 4.885135 11.248440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000120262 -0.000020915 -0.000019841 2 6 0.000059911 0.000041462 0.000073772 3 1 -0.000008239 -0.000012648 -0.000022153 4 1 -0.000014508 0.000015805 -0.000036369 5 1 -0.000019638 0.000014553 -0.000032570 6 6 0.000071026 -0.000098368 0.000093494 7 1 0.000019030 -0.000004112 -0.000031595 8 1 -0.000009624 0.000004882 -0.000026121 9 1 0.000029426 -0.000008513 -0.000001155 10 6 -0.000107457 -0.000006780 0.000078674 11 1 0.000024428 0.000015698 -0.000010564 12 1 0.000021176 0.000013861 0.000001793 13 1 0.000054731 0.000045074 -0.000067366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120262 RMS 0.000046885 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 0.00157 0.00174 0.00637 0.00645 Eigenvalues --- 0.00987 0.04582 0.04905 0.04964 0.04988 Eigenvalues --- 0.06151 0.06158 0.10057 0.10100 0.10194 Eigenvalues --- 0.10196 0.10483 0.10494 0.14575 0.14591 Eigenvalues --- 0.17279 0.25999 0.29074 0.29169 0.53295 Eigenvalues --- 0.55084 0.55164 0.74726 0.76438 0.76461 Eigenvalues --- 0.86383 0.88820 0.88827 Angle between quadratic step and forces= 80.46 degrees. Linear search not attempted -- first point. TrRot= -0.000131 -0.000094 0.000033 0.000012 0.000065 0.000012 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00012 -0.00012 0.00000 -0.00040 -0.00059 -0.00071 Y1 0.00084 -0.00002 0.00000 -0.00029 -0.00039 0.00046 Z1 -0.98429 -0.00002 0.00000 -0.00005 -0.00002 -0.98431 X2 0.68861 0.00006 0.00000 -0.00016 -0.00018 0.68843 Y2 -3.03045 0.00004 0.00000 0.00018 0.00010 -3.03035 Z2 0.50085 0.00007 0.00000 0.00040 0.00038 0.50123 X3 -0.73156 -0.00001 0.00000 0.00134 0.00130 -0.73026 Y3 -4.37243 -0.00001 0.00000 -0.00048 -0.00060 -4.37302 Z3 -0.16029 -0.00002 0.00000 -0.00176 -0.00168 -0.16197 X4 2.55204 -0.00001 0.00000 0.00078 0.00073 2.55277 Y4 -3.62362 0.00002 0.00000 0.00129 0.00126 -3.62237 Z4 -0.15555 -0.00004 0.00000 0.00220 0.00207 -0.15348 X5 0.64647 -0.00002 0.00000 -0.00325 -0.00314 0.64333 Y5 -2.85750 0.00001 0.00000 0.00012 0.00004 -2.85746 Z5 2.55579 -0.00003 0.00000 0.00024 0.00023 2.55601 X6 -2.96905 0.00007 0.00000 0.00052 0.00040 -2.96865 Y6 0.91848 -0.00010 0.00000 -0.00074 -0.00091 0.91758 Z6 0.50148 0.00009 0.00000 0.00070 0.00093 0.50241 X7 -3.42114 0.00002 0.00000 0.00308 0.00287 -3.41828 Y7 2.82039 0.00000 0.00000 0.00098 0.00080 2.82119 Z7 -0.15676 -0.00003 0.00000 0.00373 0.00399 -0.15277 X8 -4.41422 -0.00001 0.00000 -0.00085 -0.00099 -4.41521 Y8 -0.39791 0.00000 0.00000 0.00252 0.00231 -0.39560 Z8 -0.15697 -0.00003 0.00000 -0.00288 -0.00256 -0.15953 X9 -2.79789 0.00003 0.00000 -0.00001 0.00001 -2.79789 Y9 0.86524 -0.00001 0.00000 -0.00471 -0.00488 0.86036 Z9 2.55608 0.00000 0.00000 0.00060 0.00082 2.55689 X10 2.28067 -0.00011 0.00000 -0.00038 -0.00053 2.28014 Y10 2.11090 -0.00001 0.00000 0.00032 0.00028 2.11119 Z10 0.50165 0.00008 0.00000 -0.00069 -0.00081 0.50084 X11 4.15268 0.00002 0.00000 -0.00021 -0.00039 4.15229 Y11 1.55039 0.00002 0.00000 -0.00061 -0.00061 1.54979 Z11 -0.15881 -0.00001 0.00000 0.00029 0.00005 -0.15876 X12 1.86423 0.00002 0.00000 0.00093 0.00069 1.86492 Y12 4.02159 0.00001 0.00000 0.00001 -0.00004 4.02155 Z12 -0.15483 0.00000 0.00000 -0.00248 -0.00257 -0.15740 X13 2.14995 0.00005 0.00000 -0.00015 -0.00016 2.14979 Y13 1.98670 0.00005 0.00000 0.00266 0.00262 1.98932 Z13 2.55620 -0.00007 0.00000 -0.00072 -0.00083 2.55537 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004877 0.001800 NO RMS Displacement 0.001617 0.001200 NO Predicted change in Energy=-2.827236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-38-2\Freq\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27- Jan-2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity\\SMe3 Frequency\ \1,1\S,-0.000065,0.000446,-0.520866\C,0.364396,-1.603643,0.265036\H,-0 .387127,-2.313789,-0.084822\H,1.350483,-1.917539,-0.082311\H,0.342097, -1.512122,1.352464\C,-1.571151,0.486041,0.265372\H,-1.81039,1.492486,- 0.082952\H,-2.335906,-0.210565,-0.083063\H,-1.480582,0.457864,1.352617 \C,1.20688,1.117042,0.265462\H,2.197505,0.820433,-0.08404\H,0.986508,2 .128135,-0.081935\H,1.137706,1.051315,1.352681\\Version=ES64L-G09RevD. 01\State=1-A\HF=-517.6832815\RMSD=3.624e-09\RMSF=4.688e-05\ZeroPoint=0 .1156091\Thermal=0.1222325\Dipole=0.0000294,-0.0000957,0.3799347\Dipol 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