Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86446/Gau-1870.inp" -scrdir="/home/scan-user-1/run/86446/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1871. 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 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343783.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vti ght ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- [S(CH3)3]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.71964 1.76507 0.00554 H -1.20022 2.63975 0.40139 H -1.60732 1.69853 -1.07803 H -2.77274 1.80867 0.28947 C 0.687 0.24815 0.13106 H 1.22277 1.1123 0.52823 H 1.1562 -0.66828 0.49378 H 0.65956 0.27028 -0.95975 C -1.82538 -1.08025 -0.04789 H -1.70627 -0.98206 -1.12831 H -1.37342 -2.00533 0.31475 H -2.87938 -1.05572 0.23506 S -1.00184 0.29807 0.8147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 estimate D2E/DX2 ! ! R2 R(1,3) 1.0914 estimate D2E/DX2 ! ! R3 R(1,4) 1.0916 estimate D2E/DX2 ! ! R4 R(1,13) 1.8227 estimate D2E/DX2 ! ! R5 R(5,6) 1.0916 estimate D2E/DX2 ! ! R6 R(5,7) 1.0916 estimate D2E/DX2 ! ! R7 R(5,8) 1.0914 estimate D2E/DX2 ! ! R8 R(5,13) 1.8226 estimate D2E/DX2 ! ! R9 R(9,10) 1.0914 estimate D2E/DX2 ! ! R10 R(9,11) 1.0916 estimate D2E/DX2 ! ! R11 R(9,12) 1.0916 estimate D2E/DX2 ! ! R12 R(9,13) 1.8226 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.0948 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4346 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.2503 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.098 estimate D2E/DX2 ! ! A5 A(3,1,13) 110.5588 estimate D2E/DX2 ! ! A6 A(4,1,13) 107.2545 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4359 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.0969 estimate D2E/DX2 ! ! A9 A(6,5,13) 107.2555 estimate D2E/DX2 ! ! A10 A(7,5,8) 111.0968 estimate D2E/DX2 ! ! A11 A(7,5,13) 107.2556 estimate D2E/DX2 ! ! A12 A(8,5,13) 110.5504 estimate D2E/DX2 ! ! A13 A(10,9,11) 111.0952 estimate D2E/DX2 ! ! A14 A(10,9,12) 111.0975 estimate D2E/DX2 ! ! A15 A(10,9,13) 110.5585 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4338 estimate D2E/DX2 ! ! A17 A(11,9,13) 107.2513 estimate D2E/DX2 ! ! A18 A(12,9,13) 107.2547 estimate D2E/DX2 ! ! A19 A(1,13,5) 102.7346 estimate D2E/DX2 ! ! A20 A(1,13,9) 102.7446 estimate D2E/DX2 ! ! A21 A(5,13,9) 102.7352 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -68.0429 estimate D2E/DX2 ! ! D2 D(2,1,13,9) -174.472 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 53.2195 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -53.2096 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 174.4884 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 68.0593 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 68.08 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 174.5163 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -174.4465 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -68.0102 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -53.1832 estimate D2E/DX2 ! ! D12 D(8,5,13,9) 53.253 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 53.2529 estimate D2E/DX2 ! ! D14 D(10,9,13,5) -53.1757 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 174.5162 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 68.0876 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -68.0153 estimate D2E/DX2 ! ! D18 D(12,9,13,5) -174.4439 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719635 1.765067 0.005535 2 1 0 -1.200216 2.639746 0.401386 3 1 0 -1.607315 1.698534 -1.078028 4 1 0 -2.772742 1.808674 0.289466 5 6 0 0.687002 0.248149 0.131062 6 1 0 1.222772 1.112302 0.528229 7 1 0 1.156199 -0.668278 0.493781 8 1 0 0.659558 0.270277 -0.959750 9 6 0 -1.825383 -1.080245 -0.047885 10 1 0 -1.706271 -0.982064 -1.128307 11 1 0 -1.373415 -2.005329 0.314749 12 1 0 -2.879375 -1.055721 0.235057 13 16 0 -1.001836 0.298069 0.814704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091399 1.800077 0.000000 4 H 1.091583 1.782146 1.800109 0.000000 5 C 2.847578 3.058497 2.971432 3.798705 0.000000 6 H 3.058933 2.867062 3.306527 4.062767 1.091582 7 H 3.798680 4.062542 3.963508 4.649044 1.091581 8 H 2.970982 3.305425 2.681906 3.963318 1.091382 9 C 2.847778 3.798817 2.971592 3.058946 2.847583 10 H 2.971953 3.964033 2.682895 3.306911 2.971059 11 H 3.798864 4.649110 3.963980 4.062681 3.058958 12 H 3.058516 4.062477 3.305790 2.866895 3.798676 13 S 1.822655 2.386134 2.431119 2.386192 1.822644 6 7 8 9 10 6 H 0.000000 7 H 1.782157 0.000000 8 H 1.800083 1.800081 0.000000 9 C 3.798739 3.058259 2.971589 0.000000 10 H 3.963556 3.305052 2.682148 1.091393 0.000000 11 H 4.062682 2.866828 3.306918 1.091585 1.800076 12 H 4.649073 4.062377 3.963569 1.091585 1.800100 13 S 2.386194 2.386196 2.430985 1.822646 2.431103 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 S 2.386141 2.386187 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9076691 5.9068217 3.6667442 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9425171533 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. 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) = -517.683274513 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06908 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66854 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51514 Alpha virt. eigenvalues -- -0.17628 -0.17626 -0.13428 -0.09931 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05754 -0.02776 -0.02775 -0.00495 Alpha virt. eigenvalues -- -0.00489 0.01358 0.16085 0.17614 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25275 0.37267 0.39642 Alpha virt. eigenvalues -- 0.39643 0.45546 0.48794 0.48797 0.56394 Alpha virt. eigenvalues -- 0.58603 0.59303 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66935 0.71071 0.71074 0.71732 Alpha virt. eigenvalues -- 0.71734 0.71839 0.80388 0.80390 1.09271 Alpha virt. eigenvalues -- 1.10800 1.10808 1.21620 1.24093 1.24095 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39899 1.74936 1.81887 Alpha virt. eigenvalues -- 1.81889 1.82562 1.82574 1.84395 1.84396 Alpha virt. eigenvalues -- 1.87309 1.87310 1.89730 1.91314 1.91314 Alpha virt. eigenvalues -- 2.15000 2.15003 2.15226 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42222 2.42225 2.59525 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63300 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99011 2.99013 3.18695 3.20242 Alpha virt. eigenvalues -- 3.20243 3.21841 3.22616 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20641 4.23994 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162913 0.381889 0.376170 0.381890 -0.030118 -0.000571 2 H 0.381889 0.462088 -0.018450 -0.014792 -0.000572 0.001493 3 H 0.376170 -0.018450 0.492239 -0.018447 -0.004103 -0.000283 4 H 0.381890 -0.014792 -0.018447 0.462074 0.002100 0.000001 5 C -0.030118 -0.000572 -0.004103 0.002100 5.162913 0.381892 6 H -0.000571 0.001493 -0.000283 0.000001 0.381892 0.462069 7 H 0.002100 0.000001 0.000005 -0.000053 0.381889 -0.014791 8 H -0.004106 -0.000283 0.004030 0.000005 0.376175 -0.018450 9 C -0.030111 0.002099 -0.004100 -0.000573 -0.030118 0.002100 10 H -0.004098 0.000005 0.004022 -0.000282 -0.004104 0.000005 11 H 0.002099 -0.000052 0.000005 0.000001 -0.000572 0.000001 12 H -0.000574 0.000001 -0.000283 0.001494 0.002099 -0.000053 13 S 0.250602 -0.030592 -0.032217 -0.030587 0.250602 -0.030589 7 8 9 10 11 12 1 C 0.002100 -0.004106 -0.030111 -0.004098 0.002099 -0.000574 2 H 0.000001 -0.000283 0.002099 0.000005 -0.000052 0.000001 3 H 0.000005 0.004030 -0.004100 0.004022 0.000005 -0.000283 4 H -0.000053 0.000005 -0.000573 -0.000282 0.000001 0.001494 5 C 0.381889 0.376175 -0.030118 -0.004104 -0.000572 0.002099 6 H -0.014791 -0.018450 0.002100 0.000005 0.000001 -0.000053 7 H 0.462086 -0.018448 -0.000574 -0.000283 0.001494 0.000001 8 H -0.018448 0.492255 -0.004102 0.004028 -0.000282 0.000005 9 C -0.000574 -0.004102 5.162916 0.376171 0.381891 0.381888 10 H -0.000283 0.004028 0.376171 0.492240 -0.018452 -0.018446 11 H 0.001494 -0.000282 0.381891 -0.018452 0.462076 -0.014793 12 H 0.000001 0.000005 0.381888 -0.018446 -0.014793 0.462085 13 S -0.030586 -0.032227 0.250600 -0.032218 -0.030592 -0.030586 13 1 C 0.250602 2 H -0.030592 3 H -0.032217 4 H -0.030587 5 C 0.250602 6 H -0.030589 7 H -0.030586 8 H -0.032227 9 C 0.250600 10 H -0.032218 11 H -0.030592 12 H -0.030586 13 S 14.971363 Mulliken charges: 1 1 C -0.488085 2 H 0.217166 3 H 0.201411 4 H 0.217171 5 C -0.488084 6 H 0.217177 7 H 0.217159 8 H 0.201400 9 C -0.488088 10 H 0.201411 11 H 0.217176 12 H 0.217160 13 S 0.557025 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147663 5 C 0.147652 9 C 0.147660 13 S 0.557025 Electronic spatial extent (au): = 582.4605 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5954 Y= 1.4886 Z= 0.4516 Tot= 4.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5258 YY= -22.4308 ZZ= -30.7552 XY= -1.4323 XZ= 0.0624 YZ= 0.2700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3781 YY= 1.4731 ZZ= -6.8512 XY= -1.4323 XZ= 0.0624 YZ= 0.2700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.2711 YYY= -20.6118 ZZZ= -32.5862 XYY= 18.7122 XXY= -5.9983 XXZ= -6.3636 XZZ= 30.5469 YZZ= -9.2462 YYZ= -6.0187 XYZ= -0.1884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.3418 YYYY= -206.6654 ZZZZ= -99.3958 XXXY= 21.0192 XXXZ= 13.5752 YYYX= 17.1248 YYYZ= -6.5150 ZZZX= 27.4106 ZZZY= -11.0735 XXYY= -82.5715 XXZZ= -82.4651 YYZZ= -54.6660 XXYZ= -1.7221 YYXZ= 6.5967 ZZXY= 9.3105 N-N= 1.859425171533D+02 E-N=-1.583509088555D+03 KE= 5.151294994042D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000223 -0.000000193 -0.000000412 2 1 -0.000000101 0.000000293 -0.000000532 3 1 0.000000476 -0.000000220 -0.000000763 4 1 -0.000000057 0.000000127 -0.000001094 5 6 0.000000090 -0.000000132 0.000000017 6 1 -0.000000167 0.000000297 0.000000866 7 1 -0.000000234 0.000000134 0.000001082 8 1 0.000000374 -0.000000218 0.000001031 9 6 0.000000116 -0.000000495 0.000000294 10 1 0.000000504 -0.000000178 -0.000000169 11 1 -0.000000324 0.000000507 0.000000146 12 1 -0.000000018 0.000000069 -0.000000510 13 16 -0.000000438 0.000000009 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001094 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000117 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04992 0.07221 Eigenvalues --- 0.07221 0.07222 0.07679 0.07679 0.07679 Eigenvalues --- 0.13395 0.13397 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24410 0.24411 0.24411 0.34630 Eigenvalues --- 0.34630 0.34630 0.34630 0.34630 0.34631 Eigenvalues --- 0.34651 0.34652 0.34653 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R3 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R4 3.44432 0.00000 0.00000 0.00000 0.00000 3.44432 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R8 3.44430 0.00000 0.00000 0.00000 0.00000 3.44430 R9 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44430 0.00000 0.00000 0.00000 0.00000 3.44430 A1 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A2 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A3 1.87187 0.00000 0.00000 0.00000 0.00000 1.87187 A4 1.93903 0.00000 0.00000 0.00000 0.00000 1.93903 A5 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A6 1.87194 0.00000 0.00000 0.00000 0.00000 1.87195 A7 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A8 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A9 1.87196 0.00000 0.00000 0.00000 0.00000 1.87196 A10 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A11 1.87196 0.00000 0.00000 0.00000 0.00000 1.87196 A12 1.92947 0.00000 0.00000 0.00000 0.00000 1.92947 A13 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A14 1.93902 0.00000 0.00000 0.00000 0.00000 1.93902 A15 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A16 1.90998 0.00000 0.00000 0.00000 0.00000 1.90998 A17 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A18 1.87195 0.00000 0.00000 0.00000 0.00000 1.87195 A19 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A20 1.79323 0.00000 0.00000 0.00000 0.00000 1.79323 A21 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 D1 -1.18757 0.00000 0.00000 0.00000 0.00000 -1.18757 D2 -3.04511 0.00000 0.00000 0.00000 0.00000 -3.04511 D3 0.92886 0.00000 0.00000 0.00000 0.00000 0.92885 D4 -0.92868 0.00000 0.00000 0.00000 0.00000 -0.92869 D5 3.04540 0.00000 0.00000 0.00000 0.00000 3.04539 D6 1.18786 0.00000 0.00000 0.00000 0.00000 1.18786 D7 1.18822 0.00000 0.00000 0.00000 0.00000 1.18822 D8 3.04588 0.00000 0.00000 0.00000 0.00000 3.04588 D9 -3.04467 0.00000 0.00000 0.00000 0.00000 -3.04467 D10 -1.18700 0.00000 0.00000 0.00000 0.00000 -1.18700 D11 -0.92822 0.00000 0.00000 0.00000 0.00000 -0.92822 D12 0.92944 0.00000 0.00000 0.00000 0.00000 0.92944 D13 0.92944 0.00000 0.00000 0.00000 0.00000 0.92944 D14 -0.92809 0.00000 0.00000 0.00000 0.00000 -0.92809 D15 3.04588 0.00000 0.00000 0.00000 0.00000 3.04588 D16 1.18835 0.00000 0.00000 0.00000 0.00000 1.18835 D17 -1.18709 0.00000 0.00000 0.00000 0.00000 -1.18709 D18 -3.04462 0.00000 0.00000 0.00000 0.00000 -3.04462 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.245898D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.0948 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4346 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2503 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.098 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.5588 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2545 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4359 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0969 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2555 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0968 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2556 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5504 -DE/DX = 0.0 ! ! A13 A(10,9,11) 111.0952 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0975 -DE/DX = 0.0 ! ! A15 A(10,9,13) 110.5585 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.4338 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2513 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.2547 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7346 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7446 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7352 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -68.0429 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -174.472 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) 53.2195 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -53.2096 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 174.4884 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 68.0593 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 68.08 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 174.5163 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -174.4465 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -68.0102 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -53.1832 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) 53.253 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 53.2529 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) -53.1757 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) 174.5162 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 68.0876 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -68.0153 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) -174.4439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719635 1.765067 0.005535 2 1 0 -1.200216 2.639746 0.401386 3 1 0 -1.607315 1.698534 -1.078028 4 1 0 -2.772742 1.808674 0.289466 5 6 0 0.687002 0.248149 0.131062 6 1 0 1.222772 1.112302 0.528229 7 1 0 1.156199 -0.668278 0.493781 8 1 0 0.659558 0.270277 -0.959750 9 6 0 -1.825383 -1.080245 -0.047885 10 1 0 -1.706271 -0.982064 -1.128307 11 1 0 -1.373415 -2.005329 0.314749 12 1 0 -2.879375 -1.055721 0.235057 13 16 0 -1.001836 0.298069 0.814704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091399 1.800077 0.000000 4 H 1.091583 1.782146 1.800109 0.000000 5 C 2.847578 3.058497 2.971432 3.798705 0.000000 6 H 3.058933 2.867062 3.306527 4.062767 1.091582 7 H 3.798680 4.062542 3.963508 4.649044 1.091581 8 H 2.970982 3.305425 2.681906 3.963318 1.091382 9 C 2.847778 3.798817 2.971592 3.058946 2.847583 10 H 2.971953 3.964033 2.682895 3.306911 2.971059 11 H 3.798864 4.649110 3.963980 4.062681 3.058958 12 H 3.058516 4.062477 3.305790 2.866895 3.798676 13 S 1.822655 2.386134 2.431119 2.386192 1.822644 6 7 8 9 10 6 H 0.000000 7 H 1.782157 0.000000 8 H 1.800083 1.800081 0.000000 9 C 3.798739 3.058259 2.971589 0.000000 10 H 3.963556 3.305052 2.682148 1.091393 0.000000 11 H 4.062682 2.866828 3.306918 1.091585 1.800076 12 H 4.649073 4.062377 3.963569 1.091585 1.800100 13 S 2.386194 2.386196 2.430985 1.822646 2.431103 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 S 2.386141 2.386187 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9076691 5.9068217 3.6667442 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\26-J an-2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine opt=vtight\\[S(CH3)3]+ frequency\\1,1\C,-1.719635,1.765067,0.00553 5\H,-1.200216,2.639746,0.401386\H,-1.607315,1.698534,-1.078028\H,-2.77 2742,1.808674,0.289466\C,0.687002,0.248149,0.131062\H,1.222772,1.11230 2,0.528229\H,1.156199,-0.668278,0.493781\H,0.659558,0.270277,-0.95975\ C,-1.825383,-1.080245,-0.047885\H,-1.706271,-0.982064,-1.128307\H,-1.3 73415,-2.005329,0.314749\H,-2.879375,-1.055721,0.235057\S,-1.001836,0. 298069,0.814704\\Version=ES64L-G09RevD.01\HF=-517.6832745\RMSD=1.761e- 09\RMSF=4.413e-07\Dipole=0.0236855,0.0062322,-0.3788977\Quadrupole=3.9 984869,1.0952449,-5.0937317,-1.0648702,0.0464256,0.2007575\PG=C01 [X(C 3H9S1)]\\@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 14.3 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:23:34 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -------------------- [S(CH3)3]+ frequency -------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.719635,1.765067,0.005535 H,0,-1.200216,2.639746,0.401386 H,0,-1.607315,1.698534,-1.078028 H,0,-2.772742,1.808674,0.289466 C,0,0.687002,0.248149,0.131062 H,0,1.222772,1.112302,0.528229 H,0,1.156199,-0.668278,0.493781 H,0,0.659558,0.270277,-0.95975 C,0,-1.825383,-1.080245,-0.047885 H,0,-1.706271,-0.982064,-1.128307 H,0,-1.373415,-2.005329,0.314749 H,0,-2.879375,-1.055721,0.235057 S,0,-1.001836,0.298069,0.814704 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.8227 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0916 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0916 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0914 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.8226 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0916 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.8226 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.0948 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4346 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 107.2503 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.098 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 110.5588 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 107.2545 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.4359 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 111.0969 calculate D2E/DX2 analytically ! ! A9 A(6,5,13) 107.2555 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 111.0968 calculate D2E/DX2 analytically ! ! A11 A(7,5,13) 107.2556 calculate D2E/DX2 analytically ! ! A12 A(8,5,13) 110.5504 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 111.0952 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 111.0975 calculate D2E/DX2 analytically ! ! A15 A(10,9,13) 110.5585 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.4338 calculate D2E/DX2 analytically ! ! A17 A(11,9,13) 107.2513 calculate D2E/DX2 analytically ! ! A18 A(12,9,13) 107.2547 calculate D2E/DX2 analytically ! ! A19 A(1,13,5) 102.7346 calculate D2E/DX2 analytically ! ! A20 A(1,13,9) 102.7446 calculate D2E/DX2 analytically ! ! A21 A(5,13,9) 102.7352 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,5) -68.0429 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,9) -174.472 calculate D2E/DX2 analytically ! ! D3 D(3,1,13,5) 53.2195 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,9) -53.2096 calculate D2E/DX2 analytically ! ! D5 D(4,1,13,5) 174.4884 calculate D2E/DX2 analytically ! ! D6 D(4,1,13,9) 68.0593 calculate D2E/DX2 analytically ! ! D7 D(6,5,13,1) 68.08 calculate D2E/DX2 analytically ! ! D8 D(6,5,13,9) 174.5163 calculate D2E/DX2 analytically ! ! D9 D(7,5,13,1) -174.4465 calculate D2E/DX2 analytically ! ! D10 D(7,5,13,9) -68.0102 calculate D2E/DX2 analytically ! ! D11 D(8,5,13,1) -53.1832 calculate D2E/DX2 analytically ! ! D12 D(8,5,13,9) 53.253 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,1) 53.2529 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,5) -53.1757 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,1) 174.5162 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,5) 68.0876 calculate D2E/DX2 analytically ! ! D17 D(12,9,13,1) -68.0153 calculate D2E/DX2 analytically ! ! D18 D(12,9,13,5) -174.4439 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.719635 1.765067 0.005535 2 1 0 -1.200216 2.639746 0.401386 3 1 0 -1.607315 1.698534 -1.078028 4 1 0 -2.772742 1.808674 0.289466 5 6 0 0.687002 0.248149 0.131062 6 1 0 1.222772 1.112302 0.528229 7 1 0 1.156199 -0.668278 0.493781 8 1 0 0.659558 0.270277 -0.959750 9 6 0 -1.825383 -1.080245 -0.047885 10 1 0 -1.706271 -0.982064 -1.128307 11 1 0 -1.373415 -2.005329 0.314749 12 1 0 -2.879375 -1.055721 0.235057 13 16 0 -1.001836 0.298069 0.814704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091399 1.800077 0.000000 4 H 1.091583 1.782146 1.800109 0.000000 5 C 2.847578 3.058497 2.971432 3.798705 0.000000 6 H 3.058933 2.867062 3.306527 4.062767 1.091582 7 H 3.798680 4.062542 3.963508 4.649044 1.091581 8 H 2.970982 3.305425 2.681906 3.963318 1.091382 9 C 2.847778 3.798817 2.971592 3.058946 2.847583 10 H 2.971953 3.964033 2.682895 3.306911 2.971059 11 H 3.798864 4.649110 3.963980 4.062681 3.058958 12 H 3.058516 4.062477 3.305790 2.866895 3.798676 13 S 1.822655 2.386134 2.431119 2.386192 1.822644 6 7 8 9 10 6 H 0.000000 7 H 1.782157 0.000000 8 H 1.800083 1.800081 0.000000 9 C 3.798739 3.058259 2.971589 0.000000 10 H 3.963556 3.305052 2.682148 1.091393 0.000000 11 H 4.062682 2.866828 3.306918 1.091585 1.800076 12 H 4.649073 4.062377 3.963569 1.091585 1.800100 13 S 2.386194 2.386196 2.430985 1.822646 2.431103 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 S 2.386141 2.386187 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9076691 5.9068217 3.6667442 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9425171533 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. 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. SCF Done: E(RB3LYP) = -517.683274513 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18909053. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.73D+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 7.23D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.19D-02 6.32D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.07D-04 1.93D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 9.80D-08 6.67D-05. 9 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.22D-11 1.56D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.74D-14 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 42 vectors. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06908 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66854 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51514 Alpha virt. eigenvalues -- -0.17628 -0.17626 -0.13428 -0.09931 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05754 -0.02776 -0.02775 -0.00495 Alpha virt. eigenvalues -- -0.00489 0.01358 0.16085 0.17614 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25275 0.37267 0.39642 Alpha virt. eigenvalues -- 0.39643 0.45546 0.48794 0.48797 0.56394 Alpha virt. eigenvalues -- 0.58603 0.59303 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66935 0.71071 0.71074 0.71732 Alpha virt. eigenvalues -- 0.71734 0.71839 0.80388 0.80390 1.09271 Alpha virt. eigenvalues -- 1.10800 1.10808 1.21620 1.24093 1.24095 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39899 1.74936 1.81887 Alpha virt. eigenvalues -- 1.81889 1.82562 1.82574 1.84395 1.84396 Alpha virt. eigenvalues -- 1.87309 1.87310 1.89730 1.91314 1.91314 Alpha virt. eigenvalues -- 2.15000 2.15003 2.15226 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42222 2.42225 2.59525 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63300 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99011 2.99013 3.18695 3.20242 Alpha virt. eigenvalues -- 3.20243 3.21841 3.22616 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20641 4.23994 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162913 0.381889 0.376170 0.381890 -0.030118 -0.000571 2 H 0.381889 0.462088 -0.018450 -0.014792 -0.000572 0.001493 3 H 0.376170 -0.018450 0.492239 -0.018447 -0.004103 -0.000283 4 H 0.381890 -0.014792 -0.018447 0.462074 0.002100 0.000001 5 C -0.030118 -0.000572 -0.004103 0.002100 5.162913 0.381892 6 H -0.000571 0.001493 -0.000283 0.000001 0.381892 0.462069 7 H 0.002100 0.000001 0.000005 -0.000053 0.381889 -0.014791 8 H -0.004106 -0.000283 0.004030 0.000005 0.376175 -0.018450 9 C -0.030111 0.002099 -0.004100 -0.000573 -0.030118 0.002100 10 H -0.004098 0.000005 0.004022 -0.000282 -0.004104 0.000005 11 H 0.002099 -0.000052 0.000005 0.000001 -0.000572 0.000001 12 H -0.000574 0.000001 -0.000283 0.001494 0.002099 -0.000053 13 S 0.250602 -0.030592 -0.032217 -0.030587 0.250602 -0.030589 7 8 9 10 11 12 1 C 0.002100 -0.004106 -0.030111 -0.004098 0.002099 -0.000574 2 H 0.000001 -0.000283 0.002099 0.000005 -0.000052 0.000001 3 H 0.000005 0.004030 -0.004100 0.004022 0.000005 -0.000283 4 H -0.000053 0.000005 -0.000573 -0.000282 0.000001 0.001494 5 C 0.381889 0.376175 -0.030118 -0.004104 -0.000572 0.002099 6 H -0.014791 -0.018450 0.002100 0.000005 0.000001 -0.000053 7 H 0.462086 -0.018448 -0.000574 -0.000283 0.001494 0.000001 8 H -0.018448 0.492255 -0.004102 0.004028 -0.000282 0.000005 9 C -0.000574 -0.004102 5.162916 0.376171 0.381891 0.381888 10 H -0.000283 0.004028 0.376171 0.492240 -0.018452 -0.018446 11 H 0.001494 -0.000282 0.381891 -0.018452 0.462076 -0.014793 12 H 0.000001 0.000005 0.381888 -0.018446 -0.014793 0.462085 13 S -0.030586 -0.032227 0.250600 -0.032218 -0.030592 -0.030586 13 1 C 0.250602 2 H -0.030592 3 H -0.032217 4 H -0.030587 5 C 0.250602 6 H -0.030589 7 H -0.030586 8 H -0.032227 9 C 0.250600 10 H -0.032218 11 H -0.030592 12 H -0.030586 13 S 14.971363 Mulliken charges: 1 1 C -0.488085 2 H 0.217166 3 H 0.201411 4 H 0.217171 5 C -0.488084 6 H 0.217176 7 H 0.217159 8 H 0.201400 9 C -0.488088 10 H 0.201411 11 H 0.217176 12 H 0.217160 13 S 0.557025 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147663 5 C 0.147652 9 C 0.147660 13 S 0.557025 APT charges: 1 1 C -0.005619 2 H 0.082595 3 H 0.044485 4 H 0.082602 5 C -0.005602 6 H 0.082606 7 H 0.082596 8 H 0.044470 9 C -0.005635 10 H 0.044488 11 H 0.082598 12 H 0.082601 13 S 0.387815 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204063 5 C 0.204070 9 C 0.204052 13 S 0.387815 Electronic spatial extent (au): = 582.4605 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5954 Y= 1.4886 Z= 0.4516 Tot= 4.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5258 YY= -22.4308 ZZ= -30.7552 XY= -1.4323 XZ= 0.0624 YZ= 0.2700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3781 YY= 1.4731 ZZ= -6.8512 XY= -1.4323 XZ= 0.0624 YZ= 0.2700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.2711 YYY= -20.6118 ZZZ= -32.5862 XYY= 18.7122 XXY= -5.9983 XXZ= -6.3636 XZZ= 30.5469 YZZ= -9.2462 YYZ= -6.0187 XYZ= -0.1884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.3418 YYYY= -206.6654 ZZZZ= -99.3958 XXXY= 21.0192 XXXZ= 13.5752 YYYX= 17.1248 YYYZ= -6.5150 ZZZX= 27.4106 ZZZY= -11.0735 XXYY= -82.5715 XXZZ= -82.4651 YYZZ= -54.6660 XXYZ= -1.7221 YYXZ= 6.5967 ZZXY= 9.3105 N-N= 1.859425171533D+02 E-N=-1.583509087856D+03 KE= 5.151294991369D+02 Exact polarizability: 52.188 -0.013 52.238 0.809 0.213 39.298 Approx polarizability: 72.243 -0.014 72.299 0.891 0.234 58.043 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5683 -0.6431 -0.0027 -0.0023 0.0035 7.2962 Low frequencies --- 161.8565 199.5042 200.0026 Diagonal vibrational polarizability: 0.9120421 0.9115012 0.9920080 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 -- 161.8556 199.5029 200.0022 Red. masses -- 1.0178 1.0383 1.0383 Frc consts -- 0.0157 0.0243 0.0245 IR Inten -- 0.0000 0.0584 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 0.00 -0.03 2 1 0.21 -0.03 -0.25 0.24 -0.02 -0.28 -0.23 0.03 0.20 3 1 -0.31 -0.16 -0.02 -0.26 -0.17 -0.04 0.29 0.12 -0.01 4 1 0.07 0.17 0.27 0.08 0.20 0.23 -0.08 -0.19 -0.30 5 6 0.00 0.02 0.00 0.00 0.00 0.04 0.00 -0.01 -0.01 6 1 0.09 -0.16 0.26 0.03 -0.07 0.15 0.15 -0.26 0.34 7 1 -0.10 -0.14 -0.27 -0.05 -0.06 -0.04 -0.16 -0.24 -0.38 8 1 0.01 0.34 0.01 0.04 0.11 0.04 0.01 0.43 0.00 9 6 0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.04 10 1 0.29 -0.18 0.02 -0.36 0.24 -0.03 -0.12 0.03 0.03 11 1 -0.21 -0.02 0.25 0.33 0.02 -0.34 0.09 0.01 -0.03 12 1 -0.05 0.18 -0.27 0.09 -0.29 0.33 0.03 -0.08 0.15 13 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 255.7141 255.8734 285.7917 Red. masses -- 2.5384 2.5383 2.8093 Frc consts -- 0.0978 0.0979 0.1352 IR Inten -- 0.0834 0.0839 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 0.06 0.21 0.04 -0.02 -0.07 0.11 0.10 2 1 0.15 0.05 0.16 0.37 -0.09 0.07 -0.04 0.03 0.24 3 1 0.07 0.24 0.05 0.33 0.06 0.00 -0.20 0.36 0.07 4 1 0.05 0.25 0.04 0.19 0.27 -0.14 -0.03 0.04 0.25 5 6 -0.11 -0.12 -0.06 -0.05 0.21 -0.03 0.12 -0.01 0.11 6 1 0.04 -0.17 -0.16 -0.24 0.30 0.04 0.03 -0.01 0.25 7 1 -0.21 -0.16 -0.05 0.17 0.28 -0.14 0.02 0.00 0.25 8 1 -0.19 -0.18 -0.06 -0.09 0.32 -0.03 0.40 -0.02 0.10 9 6 0.20 -0.13 0.01 -0.07 -0.11 0.06 -0.07 -0.11 0.10 10 1 0.31 -0.19 0.02 -0.11 -0.19 0.04 -0.21 -0.35 0.06 11 1 0.40 0.02 0.14 -0.06 -0.09 0.11 -0.04 -0.04 0.25 12 1 0.17 -0.37 -0.11 -0.06 -0.09 0.10 -0.03 -0.04 0.24 13 16 -0.08 0.05 0.00 -0.05 -0.08 -0.01 0.01 0.00 -0.17 7 8 9 A A A Frequencies -- 623.8094 704.1060 704.1246 Red. masses -- 4.9193 6.1138 6.1143 Frc consts -- 1.1279 1.7858 1.7861 IR Inten -- 2.3477 1.1470 1.1463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.26 -0.11 -0.18 0.35 -0.18 -0.01 -0.07 0.03 2 1 -0.10 0.26 -0.16 -0.08 0.27 -0.14 0.14 -0.20 0.11 3 1 -0.04 0.08 -0.09 -0.10 0.23 -0.17 0.07 -0.01 0.03 4 1 -0.14 0.24 -0.17 -0.17 0.28 -0.17 -0.02 0.16 -0.06 5 6 0.29 -0.01 -0.09 -0.15 -0.03 0.06 0.38 -0.02 -0.14 6 1 0.29 0.02 -0.14 -0.30 0.04 0.11 0.22 0.05 -0.10 7 1 0.29 -0.03 -0.14 0.08 0.06 -0.01 0.37 -0.03 -0.15 8 1 0.10 0.00 -0.08 -0.09 0.06 0.06 0.25 0.01 -0.14 9 6 -0.15 -0.24 -0.12 0.15 0.19 0.12 0.14 0.27 0.15 10 1 -0.04 -0.08 -0.09 0.04 0.16 0.11 0.13 0.15 0.14 11 1 -0.12 -0.25 -0.17 -0.03 0.06 0.03 0.18 0.31 0.19 12 1 -0.16 -0.22 -0.18 0.16 0.30 0.18 0.11 0.07 0.08 13 16 -0.01 0.00 0.16 0.08 -0.24 0.00 -0.24 -0.08 -0.02 10 11 12 A A A Frequencies -- 917.8428 958.1198 958.3498 Red. masses -- 1.1572 1.1709 1.1710 Frc consts -- 0.5744 0.6333 0.6337 IR Inten -- 0.0000 1.1022 1.1117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 -0.03 -0.01 0.02 0.01 -0.03 -0.08 2 1 0.24 -0.27 0.13 0.11 -0.07 -0.01 0.05 -0.22 0.29 3 1 0.15 0.08 0.01 0.16 -0.11 0.05 -0.22 0.50 -0.14 4 1 -0.07 0.36 -0.12 -0.07 0.21 -0.15 0.10 -0.08 0.26 5 6 0.00 0.07 0.00 -0.03 0.00 -0.08 0.00 -0.03 0.02 6 1 0.36 -0.11 -0.10 -0.23 -0.04 0.28 -0.13 0.06 0.00 7 1 -0.36 -0.08 0.10 -0.15 0.07 0.25 0.22 0.02 -0.12 8 1 -0.01 -0.17 0.00 0.56 0.00 -0.10 -0.13 0.10 0.03 9 6 0.06 -0.04 0.00 -0.04 -0.01 0.06 0.00 -0.03 0.06 10 1 -0.15 0.09 -0.01 0.26 0.29 0.12 0.16 0.39 0.12 11 1 -0.26 -0.25 -0.14 0.07 -0.03 -0.14 -0.11 -0.21 -0.26 12 1 0.10 0.35 0.14 -0.12 -0.20 -0.25 -0.06 0.03 -0.17 13 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 1071.3201 1071.4275 1076.3726 Red. masses -- 1.3300 1.3300 1.3692 Frc consts -- 0.8994 0.8995 0.9347 IR Inten -- 11.2676 11.2564 11.9136 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.01 0.01 -0.01 -0.05 -0.02 0.03 0.08 2 1 -0.30 0.37 -0.16 -0.01 -0.06 0.09 0.00 0.15 -0.22 3 1 -0.21 -0.12 -0.01 -0.11 0.20 -0.07 0.19 -0.38 0.13 4 1 0.11 -0.46 0.14 0.05 -0.07 0.11 -0.10 0.09 -0.22 5 6 0.00 0.06 -0.04 0.01 0.10 0.03 0.03 0.00 0.08 6 1 0.16 -0.08 0.03 0.45 -0.10 -0.15 0.14 0.06 -0.20 7 1 -0.29 -0.02 0.14 -0.39 -0.09 0.05 0.14 -0.06 -0.21 8 1 0.20 -0.12 -0.05 -0.12 -0.21 0.02 -0.42 0.02 0.09 9 6 0.05 -0.04 0.04 -0.09 0.05 0.02 -0.02 -0.03 0.08 10 1 -0.01 0.23 0.06 0.24 0.00 0.05 0.21 0.35 0.14 11 1 -0.18 -0.24 -0.18 0.27 0.25 0.08 -0.01 -0.14 -0.22 12 1 0.04 0.20 -0.01 -0.16 -0.41 -0.19 -0.10 -0.07 -0.22 13 16 -0.04 -0.02 0.00 0.02 -0.04 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1370.9978 1371.0908 1408.0493 Red. masses -- 1.1459 1.1458 1.1500 Frc consts -- 1.2690 1.2691 1.3433 IR Inten -- 0.5019 0.5040 1.7666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 0.03 -0.06 0.03 -0.03 0.05 -0.03 2 1 0.17 -0.15 0.14 -0.25 0.22 -0.22 0.21 -0.19 0.18 3 1 0.13 -0.22 0.02 -0.16 0.33 -0.02 0.15 -0.28 0.02 4 1 0.01 -0.23 0.14 -0.02 0.34 -0.19 0.02 -0.30 0.17 5 6 -0.08 0.00 0.03 -0.01 0.00 0.00 0.06 0.00 -0.02 6 1 0.39 -0.17 -0.22 0.03 -0.01 -0.03 -0.28 0.12 0.16 7 1 0.40 0.14 -0.21 0.03 0.01 -0.01 -0.28 -0.10 0.15 8 1 0.45 -0.02 0.00 0.04 0.02 0.00 -0.31 0.01 -0.01 9 6 -0.02 -0.03 -0.02 -0.04 -0.06 -0.04 -0.03 -0.05 -0.03 10 1 0.12 0.15 0.02 0.21 0.35 0.04 0.17 0.26 0.03 11 1 0.14 0.10 0.10 0.29 0.21 0.24 0.23 0.17 0.19 12 1 0.02 0.17 0.12 0.05 0.37 0.22 0.04 0.29 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 -- 1451.7135 1464.3066 1464.3633 Red. masses -- 1.0515 1.0480 1.0479 Frc consts -- 1.3057 1.3239 1.3240 IR Inten -- 0.0004 9.9257 9.8626 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.00 0.01 0.03 0.01 -0.01 -0.03 2 1 -0.02 -0.08 0.27 0.31 -0.08 -0.20 -0.28 0.05 0.24 3 1 -0.37 -0.20 -0.03 -0.15 0.19 0.00 0.05 -0.21 0.00 4 1 -0.05 0.04 -0.27 -0.10 -0.28 -0.29 0.07 0.26 0.19 5 6 0.00 -0.04 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.01 6 1 0.08 0.04 -0.26 0.24 -0.31 0.31 0.06 -0.11 0.15 7 1 -0.08 0.04 0.26 0.25 0.28 0.35 0.10 0.09 0.07 8 1 0.02 0.42 0.01 -0.30 0.03 -0.02 -0.10 -0.06 -0.01 9 6 -0.03 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.04 10 1 0.36 -0.22 0.02 -0.09 -0.02 -0.01 -0.15 -0.27 -0.01 11 1 0.01 -0.07 -0.27 0.08 0.03 -0.02 0.42 0.07 -0.30 12 1 0.05 0.03 0.27 -0.03 0.07 -0.11 -0.09 0.39 -0.31 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 -- 1472.6923 1472.7770 1484.8778 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3352 1.3354 1.3552 IR Inten -- 25.0957 25.1331 42.0935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.03 -0.02 -0.01 -0.01 0.01 0.03 2 1 0.04 0.07 -0.26 0.00 0.10 -0.28 0.30 -0.07 -0.21 3 1 0.28 0.19 0.02 0.43 0.20 0.03 -0.11 0.21 0.00 4 1 0.03 -0.07 0.18 0.07 -0.04 0.34 -0.09 -0.27 -0.24 5 6 0.00 0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.03 6 1 -0.04 -0.06 0.20 0.12 0.04 -0.32 -0.18 0.23 -0.23 7 1 0.07 0.01 -0.11 -0.11 0.06 0.36 -0.19 -0.21 -0.24 8 1 -0.05 -0.24 -0.01 0.00 0.53 0.01 0.23 -0.01 0.02 9 6 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 10 1 0.49 -0.31 0.03 -0.07 -0.01 0.00 -0.12 -0.20 -0.01 11 1 0.02 -0.11 -0.38 0.04 0.01 -0.01 0.30 0.06 -0.21 12 1 0.08 0.06 0.38 -0.02 0.03 -0.09 -0.06 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 -- 3073.6625 3074.7777 3074.8221 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7255 5.7292 5.7293 IR Inten -- 0.4054 3.0886 3.0888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 2 1 -0.16 -0.26 -0.12 0.17 0.27 0.13 0.15 0.24 0.11 3 1 -0.04 0.03 0.36 0.04 -0.03 -0.37 0.04 -0.03 -0.31 4 1 0.32 -0.01 -0.09 -0.34 0.01 0.09 -0.28 0.01 0.08 5 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.03 0.00 -0.01 6 1 -0.15 -0.25 -0.11 0.04 0.07 0.03 -0.22 -0.37 -0.17 7 1 -0.13 0.26 -0.10 0.04 -0.08 0.03 -0.19 0.39 -0.16 8 1 0.01 -0.01 0.34 -0.01 0.00 -0.10 0.02 -0.01 0.49 9 6 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.00 0.01 0.01 10 1 -0.04 -0.04 0.36 -0.06 -0.05 0.46 0.02 0.02 -0.15 11 1 -0.14 0.27 -0.11 -0.18 0.36 -0.15 0.06 -0.12 0.05 12 1 0.31 -0.01 -0.09 0.42 -0.02 -0.12 -0.13 0.00 0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3183.4655 3184.5220 3184.5585 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6049 6.6222 6.6224 IR Inten -- 0.0039 8.3621 8.3587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.06 -0.03 0.00 -0.04 -0.02 0.00 2 1 0.19 0.33 0.15 0.22 0.37 0.17 0.16 0.27 0.13 3 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 4 1 0.40 -0.02 -0.11 0.45 -0.02 -0.13 0.32 -0.01 -0.09 5 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 6 1 -0.19 -0.31 -0.15 -0.03 -0.05 -0.02 0.28 0.46 0.22 7 1 0.17 -0.33 0.13 0.03 -0.06 0.02 -0.25 0.48 -0.20 8 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 9 6 0.05 -0.03 0.00 -0.06 0.04 0.00 0.03 -0.02 0.00 10 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 11 1 -0.17 0.35 -0.14 0.22 -0.44 0.18 -0.09 0.19 -0.08 12 1 -0.40 0.01 0.11 0.51 -0.01 -0.14 -0.21 0.01 0.06 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 -- 3186.6316 3187.5529 3187.6355 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6441 6.6472 6.6476 IR Inten -- 3.0587 1.9175 1.9195 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.05 0.02 -0.02 -0.06 -0.01 0.02 0.04 2 1 0.13 0.21 0.09 0.14 0.22 0.09 -0.10 -0.15 -0.07 3 1 -0.05 0.03 0.47 -0.06 0.04 0.50 0.04 -0.03 -0.36 4 1 -0.26 0.00 0.06 -0.27 0.00 0.07 0.20 0.00 -0.05 5 6 -0.02 0.00 -0.05 0.00 0.00 -0.01 -0.03 0.00 -0.08 6 1 0.11 0.19 0.08 0.03 0.04 0.02 0.17 0.29 0.12 7 1 0.09 -0.20 0.07 0.02 -0.03 0.01 0.15 -0.31 0.11 8 1 0.01 -0.01 0.41 0.00 0.00 0.08 0.03 -0.01 0.66 9 6 0.02 0.02 -0.05 -0.02 -0.03 0.06 -0.01 -0.01 0.02 10 1 -0.05 -0.04 0.46 0.07 0.06 -0.59 0.03 0.02 -0.21 11 1 0.11 -0.22 0.08 -0.14 0.28 -0.10 -0.05 0.09 -0.04 12 1 -0.25 0.01 0.06 0.31 -0.02 -0.08 0.12 0.00 -0.03 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 -- 305.49125 305.53507 492.19173 X 0.05197 0.99670 -0.06238 Y 0.99845 -0.05309 -0.01641 Z 0.01967 0.06143 0.99792 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28352 0.28348 0.17598 Rotational constants (GHZ): 5.90767 5.90682 3.66674 Zero-point vibrational energy 303508.8 (Joules/Mol) 72.54034 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.87 287.04 287.76 367.92 368.14 (Kelvin) 411.19 897.52 1013.05 1013.08 1320.57 1378.52 1378.85 1541.39 1541.54 1548.66 1972.56 1972.69 2025.87 2088.69 2106.81 2106.89 2118.87 2118.99 2136.41 4422.31 4423.91 4423.98 4580.29 4581.81 4581.86 4584.85 4586.17 4586.29 Zero-point correction= 0.115600 (Hartree/Particle) Thermal correction to Energy= 0.122220 Thermal correction to Enthalpy= 0.123164 Thermal correction to Gibbs Free Energy= 0.086264 Sum of electronic and zero-point Energies= -517.567674 Sum of electronic and thermal Energies= -517.561054 Sum of electronic and thermal Enthalpies= -517.560110 Sum of electronic and thermal Free Energies= -517.597010 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.694 22.439 77.664 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.917 16.478 13.390 Vibration 1 0.622 1.889 2.528 Vibration 2 0.638 1.841 2.138 Vibration 3 0.638 1.840 2.133 Vibration 4 0.666 1.753 1.691 Vibration 5 0.666 1.753 1.690 Vibration 6 0.684 1.700 1.499 Q Log10(Q) Ln(Q) Total Bot 0.209600D-39 -39.678610 -91.363375 Total V=0 0.311723D+14 13.493769 31.070550 Vib (Bot) 0.102777D-51 -51.988104 -119.707033 Vib (Bot) 1 0.124833D+01 0.096330 0.221809 Vib (Bot) 2 0.999651D+00 -0.000152 -0.000349 Vib (Bot) 3 0.996965D+00 -0.001320 -0.003040 Vib (Bot) 4 0.761156D+00 -0.118526 -0.272917 Vib (Bot) 5 0.760624D+00 -0.118830 -0.273617 Vib (Bot) 6 0.670662D+00 -0.173496 -0.399490 Vib (V=0) 0.152853D+02 1.184274 2.726893 Vib (V=0) 1 0.184474D+01 0.265936 0.612340 Vib (V=0) 2 0.161772D+01 0.208904 0.481019 Vib (V=0) 3 0.161532D+01 0.208259 0.479533 Vib (V=0) 4 0.141069D+01 0.149432 0.344080 Vib (V=0) 5 0.141025D+01 0.149295 0.343764 Vib (V=0) 6 0.133653D+01 0.125980 0.290079 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767262D+05 4.884943 11.247998 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000222 -0.000000194 -0.000000408 2 1 -0.000000102 0.000000292 -0.000000533 3 1 0.000000476 -0.000000220 -0.000000765 4 1 -0.000000057 0.000000128 -0.000001095 5 6 0.000000089 -0.000000132 0.000000022 6 1 -0.000000168 0.000000294 0.000000864 7 1 -0.000000235 0.000000136 0.000001081 8 1 0.000000374 -0.000000218 0.000001030 9 6 0.000000118 -0.000000492 0.000000297 10 1 0.000000504 -0.000000178 -0.000000172 11 1 -0.000000324 0.000000506 0.000000145 12 1 -0.000000020 0.000000068 -0.000000511 13 16 -0.000000434 0.000000011 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001095 RMS 0.000000441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000512 RMS 0.000000116 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 --- 0.00189 0.00277 0.00278 0.04466 0.05413 Eigenvalues --- 0.05553 0.05555 0.05693 0.05694 0.06023 Eigenvalues --- 0.08896 0.08905 0.10825 0.10827 0.11361 Eigenvalues --- 0.13365 0.14230 0.14236 0.16123 0.18211 Eigenvalues --- 0.18213 0.22366 0.22370 0.22434 0.34945 Eigenvalues --- 0.34946 0.34960 0.35006 0.35010 0.35011 Eigenvalues --- 0.35369 0.35397 0.35398 Angle between quadratic step and forces= 63.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06244 0.00000 0.00000 0.00000 0.00000 2.06245 R3 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R4 3.44432 0.00000 0.00000 0.00000 0.00000 3.44432 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R8 3.44430 0.00000 0.00000 0.00000 0.00000 3.44430 R9 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44430 0.00000 0.00000 0.00000 0.00000 3.44430 A1 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A2 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A3 1.87187 0.00000 0.00000 0.00000 0.00000 1.87187 A4 1.93903 0.00000 0.00000 0.00000 0.00000 1.93903 A5 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A6 1.87194 0.00000 0.00000 0.00000 0.00000 1.87195 A7 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A8 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A9 1.87196 0.00000 0.00000 0.00000 0.00000 1.87196 A10 1.93901 0.00000 0.00000 0.00000 0.00000 1.93901 A11 1.87196 0.00000 0.00000 0.00000 0.00000 1.87196 A12 1.92947 0.00000 0.00000 0.00000 0.00000 1.92947 A13 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A14 1.93902 0.00000 0.00000 0.00000 0.00000 1.93902 A15 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A16 1.90998 0.00000 0.00000 0.00000 0.00000 1.90998 A17 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A18 1.87195 0.00000 0.00000 0.00000 0.00000 1.87195 A19 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A20 1.79323 0.00000 0.00000 0.00000 0.00000 1.79323 A21 1.79307 0.00000 0.00000 0.00000 0.00000 1.79307 D1 -1.18757 0.00000 0.00000 0.00000 0.00000 -1.18757 D2 -3.04511 0.00000 0.00000 0.00000 0.00000 -3.04511 D3 0.92886 0.00000 0.00000 0.00000 0.00000 0.92885 D4 -0.92868 0.00000 0.00000 0.00000 0.00000 -0.92868 D5 3.04540 0.00000 0.00000 0.00000 0.00000 3.04540 D6 1.18786 0.00000 0.00000 0.00000 0.00000 1.18786 D7 1.18822 0.00000 0.00000 0.00000 0.00000 1.18822 D8 3.04588 0.00000 0.00000 0.00000 0.00000 3.04588 D9 -3.04467 0.00000 0.00000 0.00000 0.00000 -3.04467 D10 -1.18700 0.00000 0.00000 0.00000 0.00000 -1.18700 D11 -0.92822 0.00000 0.00000 0.00000 0.00000 -0.92822 D12 0.92944 0.00000 0.00000 0.00000 0.00000 0.92944 D13 0.92944 0.00000 0.00000 0.00000 0.00000 0.92944 D14 -0.92809 0.00000 0.00000 0.00000 0.00000 -0.92809 D15 3.04588 0.00000 0.00000 0.00000 0.00000 3.04588 D16 1.18835 0.00000 0.00000 0.00000 0.00000 1.18835 D17 -1.18709 0.00000 0.00000 0.00000 0.00000 -1.18709 D18 -3.04462 0.00000 0.00000 0.00000 0.00000 -3.04462 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.377434D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.0948 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4346 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2503 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.098 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.5588 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2545 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4359 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0969 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2555 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0968 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2556 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5504 -DE/DX = 0.0 ! ! A13 A(10,9,11) 111.0952 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0975 -DE/DX = 0.0 ! ! A15 A(10,9,13) 110.5585 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.4338 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2513 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.2547 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7346 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7446 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7352 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -68.0429 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -174.472 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) 53.2195 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -53.2096 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 174.4884 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 68.0593 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 68.08 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 174.5163 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -174.4465 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -68.0102 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -53.1832 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) 53.253 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 53.2529 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) -53.1757 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) 174.5162 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 68.0876 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -68.0153 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 8 minutes 54.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:25:49 2014.