Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86579/Gau-11446.inp" -scrdir="/home/scan-user-1/run/86579/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11447. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6363008.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.07389 1.32741 -0.30474 H -0.27562 0.81933 -1.20543 H -0.2732 2.3623 -0.31367 H 1.16111 1.27845 -0.22291 C 0.07101 -1.13977 1.1175 H -0.27742 -1.6653 2.00855 H -0.27903 -1.66414 0.2264 H 1.15839 -1.04635 1.11658 C 0.0765 1.32557 2.54293 H -0.27054 2.36046 2.55381 H -0.27139 0.81634 3.4436 H 1.16357 1.27667 2.45906 S -0.71284 0.50571 1.11928 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) 1.0916 estimate D2E/DX2 ! ! R3 R(1,4) 1.0914 estimate D2E/DX2 ! ! R4 R(1,13) 1.8226 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) 1.0916 estimate D2E/DX2 ! ! R10 R(9,11) 1.0916 estimate D2E/DX2 ! ! R11 R(9,12) 1.0914 estimate D2E/DX2 ! ! R12 R(9,13) 1.8226 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4338 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.097 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.2546 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0941 estimate D2E/DX2 ! ! A5 A(3,1,13) 107.2514 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5601 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4354 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.0953 estimate D2E/DX2 ! ! A9 A(6,5,13) 107.2517 estimate D2E/DX2 ! ! A10 A(7,5,8) 111.0955 estimate D2E/DX2 ! ! A11 A(7,5,13) 107.2519 estimate D2E/DX2 ! ! A12 A(8,5,13) 110.5613 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4338 estimate D2E/DX2 ! ! A14 A(10,9,12) 111.0942 estimate D2E/DX2 ! ! A15 A(10,9,13) 107.2515 estimate D2E/DX2 ! ! A16 A(11,9,12) 111.0969 estimate D2E/DX2 ! ! A17 A(11,9,13) 107.2546 estimate D2E/DX2 ! ! A18 A(12,9,13) 110.56 estimate D2E/DX2 ! ! A19 A(1,13,5) 102.7452 estimate D2E/DX2 ! ! A20 A(1,13,9) 102.7404 estimate D2E/DX2 ! ! A21 A(5,13,9) 102.745 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 68.012 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 174.4535 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -174.5196 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -68.0781 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -53.2566 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 53.1849 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 174.4849 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 68.0469 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -68.0461 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -174.4841 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 53.2196 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -53.2184 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 68.076 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 174.5176 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -174.4555 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -68.0139 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -53.1872 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 53.2545 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 0.073893 1.327412 -0.304740 2 1 0 -0.275621 0.819333 -1.205431 3 1 0 -0.273196 2.362304 -0.313672 4 1 0 1.161108 1.278447 -0.222912 5 6 0 0.071007 -1.139769 1.117502 6 1 0 -0.277418 -1.665295 2.008553 7 1 0 -0.279033 -1.664140 0.226404 8 1 0 1.158391 -1.046352 1.116579 9 6 0 0.076500 1.325566 2.542925 10 1 0 -0.270539 2.360456 2.553813 11 1 0 -0.271394 0.816343 3.443597 12 1 0 1.163565 1.276672 2.459061 13 16 0 -0.712840 0.505705 1.119282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091582 1.782133 0.000000 4 H 1.091389 1.800089 1.800059 0.000000 5 C 2.847765 3.058472 3.798849 2.972002 0.000000 6 H 3.798821 4.062397 4.649118 3.964141 1.091581 7 H 3.058767 2.866671 4.062508 3.306767 1.091581 8 H 2.971706 3.305889 3.964088 2.683083 1.091390 9 C 2.847667 3.798741 3.058964 2.971271 2.847760 10 H 3.058944 4.062881 2.867487 3.306139 3.798844 11 H 3.798743 4.649031 4.062889 3.963444 3.058485 12 H 2.971289 3.963448 3.306195 2.681975 2.971978 13 S 1.822633 2.386171 2.386127 2.431110 1.822637 6 7 8 9 10 6 H 0.000000 7 H 1.782150 0.000000 8 H 1.800071 1.800073 0.000000 9 C 3.058768 3.798818 2.971691 0.000000 10 H 4.062515 4.649116 3.964067 1.091582 0.000000 11 H 2.866691 4.062411 3.305893 1.091581 1.782134 12 H 3.306745 3.964117 2.683044 1.091391 1.800061 13 S 2.386134 2.386136 2.431130 1.822632 2.386129 11 12 13 11 H 0.000000 12 H 1.800089 0.000000 13 S 2.386171 2.431110 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): 5.9074387 5.9070469 3.6665303 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 185.9418835754 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962869. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683273613 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -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 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02777 -0.02775 -0.00498 Alpha virt. eigenvalues -- -0.00488 0.01358 0.16086 0.17614 0.17616 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48792 0.48799 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59303 0.59312 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71069 0.71074 0.71731 Alpha virt. eigenvalues -- 0.71734 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10799 1.10802 1.21619 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39901 1.74937 1.81887 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89732 1.91314 1.91316 Alpha virt. eigenvalues -- 2.14998 2.15001 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42226 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63301 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20245 3.21842 3.22615 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162915 0.381888 0.381892 0.376171 -0.030112 0.002099 2 H 0.381888 0.462084 -0.014792 -0.018446 -0.000575 0.000001 3 H 0.381892 -0.014792 0.462078 -0.018453 0.002099 -0.000052 4 H 0.376171 -0.018446 -0.018453 0.492235 -0.004098 0.000005 5 C -0.030112 -0.000575 0.002099 -0.004098 5.162915 0.381890 6 H 0.002099 0.000001 -0.000052 0.000005 0.381890 0.462080 7 H -0.000573 0.001495 0.000001 -0.000282 0.381890 -0.014791 8 H -0.004099 -0.000283 0.000005 0.004021 0.376170 -0.018450 9 C -0.030112 0.002099 -0.000570 -0.004105 -0.030112 -0.000573 10 H -0.000570 0.000001 0.001492 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000053 0.000001 0.000005 -0.000575 0.001495 12 H -0.004105 0.000005 -0.000283 0.004030 -0.004098 -0.000282 13 S 0.250605 -0.030585 -0.030593 -0.032214 0.250599 -0.030590 7 8 9 10 11 12 1 C -0.000573 -0.004099 -0.030112 -0.000570 0.002099 -0.004105 2 H 0.001495 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000001 0.000005 -0.000570 0.001492 0.000001 -0.000283 4 H -0.000282 0.004021 -0.004105 -0.000283 0.000005 0.004030 5 C 0.381890 0.376170 -0.030112 0.002099 -0.000575 -0.004098 6 H -0.014791 -0.018450 -0.000573 0.000001 0.001495 -0.000282 7 H 0.462080 -0.018450 0.002099 -0.000052 0.000001 0.000005 8 H -0.018450 0.492236 -0.004099 0.000005 -0.000283 0.004021 9 C 0.002099 -0.004099 5.162915 0.381892 0.381888 0.376171 10 H -0.000052 0.000005 0.381892 0.462078 -0.014792 -0.018453 11 H 0.000001 -0.000283 0.381888 -0.014792 0.462084 -0.018447 12 H 0.000005 0.004021 0.376171 -0.018453 -0.018447 0.492236 13 S -0.030589 -0.032215 0.250605 -0.030593 -0.030585 -0.032214 13 1 C 0.250605 2 H -0.030585 3 H -0.030593 4 H -0.032214 5 C 0.250599 6 H -0.030590 7 H -0.030589 8 H -0.032215 9 C 0.250605 10 H -0.030593 11 H -0.030585 12 H -0.032214 13 S 14.971339 Mulliken charges: 1 1 C -0.488098 2 H 0.217161 3 H 0.217177 4 H 0.201415 5 C -0.488095 6 H 0.217167 7 H 0.217167 8 H 0.201419 9 C -0.488098 10 H 0.217176 11 H 0.217162 12 H 0.201414 13 S 0.557031 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147655 5 C 0.147659 9 C 0.147655 13 S 0.557031 Electronic spatial extent (au): = 645.7047 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= 2.4232 Z= 5.3730 Tot= 5.8943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8303 YY= -21.6675 ZZ= -16.8800 XY= 0.0359 XZ= 0.0571 YZ= 2.7107 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7044 YY= 1.4584 ZZ= 6.2460 XY= 0.0359 XZ= 0.0571 YZ= 2.7107 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1510 YYY= -37.0562 ZZZ= -70.0981 XYY= 3.6214 XXY= -15.5790 XXZ= -34.5023 XZZ= 3.6808 YZZ= -5.5160 YYZ= -24.2471 XYZ= 0.0466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.3485 YYYY= -234.9629 ZZZZ= -358.5542 XXXY= 11.5690 XXXZ= 25.8370 YYYX= 3.3790 YYYZ= -41.4641 ZZZX= 12.1664 ZZZY= -25.3020 XXYY= -58.9325 XXZZ= -89.6654 YYZZ= -94.6703 XXYZ= -17.4308 YYXZ= 4.0393 ZZXY= 3.8612 N-N= 1.859418835754D+02 E-N=-1.583507887557D+03 KE= 5.151295270385D+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 0.000002748 -0.000000259 0.000001072 2 1 -0.000001507 0.000000086 -0.000001662 3 1 -0.000001221 0.000001494 -0.000000888 4 1 0.000000694 -0.000000464 0.000000353 5 6 0.000003562 0.000001390 0.000000241 6 1 -0.000002072 -0.000001544 0.000000891 7 1 -0.000002102 -0.000001566 -0.000001089 8 1 -0.000000433 0.000000117 -0.000000090 9 6 0.000003970 -0.000000512 -0.000000978 10 1 -0.000001223 0.000001443 0.000000896 11 1 -0.000001536 0.000000048 0.000001720 12 1 -0.000000200 -0.000000369 -0.000000312 13 16 -0.000000678 0.000000136 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003970 RMS 0.000001405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002206 RMS 0.000000905 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 0.04990 0.07221 Eigenvalues --- 0.07221 0.07221 0.07679 0.07679 0.07679 Eigenvalues --- 0.13397 0.13398 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24412 0.24412 0.24412 0.34630 Eigenvalues --- 0.34630 0.34631 0.34631 0.34631 0.34631 Eigenvalues --- 0.34652 0.34653 0.34653 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001110 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 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R2 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R3 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R4 3.44428 0.00000 0.00000 0.00001 0.00001 3.44428 R5 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R6 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R7 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R8 3.44428 0.00000 0.00000 0.00001 0.00001 3.44429 R9 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R10 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R11 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R12 3.44428 0.00000 0.00000 0.00001 0.00001 3.44428 A1 1.90998 0.00000 0.00000 -0.00001 -0.00001 1.90997 A2 1.93901 0.00000 0.00000 0.00001 0.00001 1.93901 A3 1.87195 0.00000 0.00000 0.00000 0.00000 1.87194 A4 1.93896 0.00000 0.00000 0.00001 0.00001 1.93896 A5 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A6 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A7 1.91001 0.00000 0.00000 -0.00001 -0.00001 1.90999 A8 1.93898 0.00000 0.00000 0.00001 0.00001 1.93899 A9 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A10 1.93898 0.00000 0.00000 0.00001 0.00001 1.93899 A11 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A12 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A13 1.90998 0.00000 0.00000 -0.00001 -0.00001 1.90997 A14 1.93896 0.00000 0.00000 0.00001 0.00001 1.93897 A15 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A16 1.93901 0.00000 0.00000 0.00001 0.00001 1.93901 A17 1.87195 0.00000 0.00000 0.00000 0.00000 1.87194 A18 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.79324 0.00000 0.00000 0.00001 0.00001 1.79325 A20 1.79316 0.00000 0.00000 0.00001 0.00001 1.79316 A21 1.79324 0.00000 0.00000 0.00001 0.00001 1.79324 D1 1.18703 0.00000 0.00000 0.00000 0.00000 1.18704 D2 3.04479 0.00000 0.00000 0.00001 0.00001 3.04480 D3 -3.04594 0.00000 0.00000 -0.00001 -0.00001 -3.04595 D4 -1.18819 0.00000 0.00000 0.00000 0.00000 -1.18819 D5 -0.92950 0.00000 0.00000 0.00000 0.00000 -0.92951 D6 0.92825 0.00000 0.00000 0.00001 0.00001 0.92826 D7 3.04534 0.00000 0.00000 0.00001 0.00001 3.04535 D8 1.18764 0.00000 0.00000 0.00000 0.00000 1.18765 D9 -1.18763 0.00000 0.00000 0.00000 0.00000 -1.18763 D10 -3.04532 0.00000 0.00000 -0.00001 -0.00001 -3.04533 D11 0.92886 0.00000 0.00000 0.00000 0.00000 0.92886 D12 -0.92884 0.00000 0.00000 -0.00001 -0.00001 -0.92884 D13 1.18815 0.00000 0.00000 0.00000 0.00000 1.18815 D14 3.04591 0.00000 0.00000 0.00001 0.00001 3.04592 D15 -3.04482 0.00000 0.00000 -0.00001 -0.00001 -3.04484 D16 -1.18707 0.00000 0.00000 0.00000 0.00000 -1.18707 D17 -0.92829 0.00000 0.00000 -0.00001 -0.00001 -0.92830 D18 0.92947 0.00000 0.00000 0.00000 0.00000 0.92947 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000028 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.247963D-10 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) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -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) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.097 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2546 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0941 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2514 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5601 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4354 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0953 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2517 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0955 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2519 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5613 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4338 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0942 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2515 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0969 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2546 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.56 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7452 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7404 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.745 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.012 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4535 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.5196 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0781 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.2566 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.1849 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4849 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0469 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0461 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4841 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.2196 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2184 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.076 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.5176 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4555 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0139 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.1872 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.2545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073893 1.327412 -0.304740 2 1 0 -0.275621 0.819333 -1.205431 3 1 0 -0.273196 2.362304 -0.313672 4 1 0 1.161108 1.278447 -0.222912 5 6 0 0.071007 -1.139769 1.117502 6 1 0 -0.277418 -1.665295 2.008553 7 1 0 -0.279033 -1.664140 0.226404 8 1 0 1.158391 -1.046352 1.116579 9 6 0 0.076500 1.325566 2.542925 10 1 0 -0.270539 2.360456 2.553813 11 1 0 -0.271394 0.816343 3.443597 12 1 0 1.163565 1.276672 2.459061 13 16 0 -0.712840 0.505705 1.119282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091582 1.782133 0.000000 4 H 1.091389 1.800089 1.800059 0.000000 5 C 2.847765 3.058472 3.798849 2.972002 0.000000 6 H 3.798821 4.062397 4.649118 3.964141 1.091581 7 H 3.058767 2.866671 4.062508 3.306767 1.091581 8 H 2.971706 3.305889 3.964088 2.683083 1.091390 9 C 2.847667 3.798741 3.058964 2.971271 2.847760 10 H 3.058944 4.062881 2.867487 3.306139 3.798844 11 H 3.798743 4.649031 4.062889 3.963444 3.058485 12 H 2.971289 3.963448 3.306195 2.681975 2.971978 13 S 1.822633 2.386171 2.386127 2.431110 1.822637 6 7 8 9 10 6 H 0.000000 7 H 1.782150 0.000000 8 H 1.800071 1.800073 0.000000 9 C 3.058768 3.798818 2.971691 0.000000 10 H 4.062515 4.649116 3.964067 1.091582 0.000000 11 H 2.866691 4.062411 3.305893 1.091581 1.782134 12 H 3.306745 3.964117 2.683044 1.091391 1.800061 13 S 2.386134 2.386136 2.431130 1.822632 2.386129 11 12 13 11 H 0.000000 12 H 1.800089 0.000000 13 S 2.386171 2.431110 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): 5.9074387 5.9070469 3.6665303 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27- Jan-2014\0\\# opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conver=9\\Title Card Required\\1,1\C,0.073893,1.327 412,-0.30474\H,-0.275621,0.819333,-1.205431\H,-0.273196,2.362304,-0.31 3672\H,1.161108,1.278447,-0.222912\C,0.071007,-1.139769,1.117502\H,-0. 277418,-1.665295,2.008553\H,-0.279033,-1.66414,0.226404\H,1.158391,-1. 046352,1.116579\C,0.0765,1.325566,2.542925\H,-0.270539,2.360456,2.5538 13\H,-0.271394,0.816343,3.443597\H,1.163565,1.276672,2.459061\S,-0.712 84,0.505705,1.119282\\Version=ES64L-G09RevD.01\HF=-517.6832736\RMSD=3. 253e-10\RMSF=1.405e-06\Dipole=0.3797002,-0.0006382,-0.0003477\Quadrupo le=-5.7280432,1.0843204,4.6437228,0.0267004,0.0424564,2.0153191\PG=C01 [X(C3H9S1)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 1 minutes 25.7 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 14:05:48 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=10,10=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=2,6=9,98=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=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.073893,1.327412,-0.30474 H,0,-0.275621,0.819333,-1.205431 H,0,-0.273196,2.362304,-0.313672 H,0,1.161108,1.278447,-0.222912 C,0,0.071007,-1.139769,1.117502 H,0,-0.277418,-1.665295,2.008553 H,0,-0.279033,-1.66414,0.226404 H,0,1.158391,-1.046352,1.116579 C,0,0.0765,1.325566,2.542925 H,0,-0.270539,2.360456,2.553813 H,0,-0.271394,0.816343,3.443597 H,0,1.163565,1.276672,2.459061 S,0,-0.71284,0.505705,1.119282 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) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.8226 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) 1.0916 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.8226 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4338 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.097 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 107.2546 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0941 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 107.2514 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 110.5601 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.4354 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 111.0953 calculate D2E/DX2 analytically ! ! A9 A(6,5,13) 107.2517 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 111.0955 calculate D2E/DX2 analytically ! ! A11 A(7,5,13) 107.2519 calculate D2E/DX2 analytically ! ! A12 A(8,5,13) 110.5613 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.4338 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 111.0942 calculate D2E/DX2 analytically ! ! A15 A(10,9,13) 107.2515 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 111.0969 calculate D2E/DX2 analytically ! ! A17 A(11,9,13) 107.2546 calculate D2E/DX2 analytically ! ! A18 A(12,9,13) 110.56 calculate D2E/DX2 analytically ! ! A19 A(1,13,5) 102.7452 calculate D2E/DX2 analytically ! ! A20 A(1,13,9) 102.7404 calculate D2E/DX2 analytically ! ! A21 A(5,13,9) 102.745 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,5) 68.012 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,9) 174.4535 calculate D2E/DX2 analytically ! ! D3 D(3,1,13,5) -174.5196 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,9) -68.0781 calculate D2E/DX2 analytically ! ! D5 D(4,1,13,5) -53.2566 calculate D2E/DX2 analytically ! ! D6 D(4,1,13,9) 53.1849 calculate D2E/DX2 analytically ! ! D7 D(6,5,13,1) 174.4849 calculate D2E/DX2 analytically ! ! D8 D(6,5,13,9) 68.0469 calculate D2E/DX2 analytically ! ! D9 D(7,5,13,1) -68.0461 calculate D2E/DX2 analytically ! ! D10 D(7,5,13,9) -174.4841 calculate D2E/DX2 analytically ! ! D11 D(8,5,13,1) 53.2196 calculate D2E/DX2 analytically ! ! D12 D(8,5,13,9) -53.2184 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,1) 68.076 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,5) 174.5176 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,1) -174.4555 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,5) -68.0139 calculate D2E/DX2 analytically ! ! D17 D(12,9,13,1) -53.1872 calculate D2E/DX2 analytically ! ! D18 D(12,9,13,5) 53.2545 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 0.073893 1.327412 -0.304740 2 1 0 -0.275621 0.819333 -1.205431 3 1 0 -0.273196 2.362304 -0.313672 4 1 0 1.161108 1.278447 -0.222912 5 6 0 0.071007 -1.139769 1.117502 6 1 0 -0.277418 -1.665295 2.008553 7 1 0 -0.279033 -1.664140 0.226404 8 1 0 1.158391 -1.046352 1.116579 9 6 0 0.076500 1.325566 2.542925 10 1 0 -0.270539 2.360456 2.553813 11 1 0 -0.271394 0.816343 3.443597 12 1 0 1.163565 1.276672 2.459061 13 16 0 -0.712840 0.505705 1.119282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091582 1.782133 0.000000 4 H 1.091389 1.800089 1.800059 0.000000 5 C 2.847765 3.058472 3.798849 2.972002 0.000000 6 H 3.798821 4.062397 4.649118 3.964141 1.091581 7 H 3.058767 2.866671 4.062508 3.306767 1.091581 8 H 2.971706 3.305889 3.964088 2.683083 1.091390 9 C 2.847667 3.798741 3.058964 2.971271 2.847760 10 H 3.058944 4.062881 2.867487 3.306139 3.798844 11 H 3.798743 4.649031 4.062889 3.963444 3.058485 12 H 2.971289 3.963448 3.306195 2.681975 2.971978 13 S 1.822633 2.386171 2.386127 2.431110 1.822637 6 7 8 9 10 6 H 0.000000 7 H 1.782150 0.000000 8 H 1.800071 1.800073 0.000000 9 C 3.058768 3.798818 2.971691 0.000000 10 H 4.062515 4.649116 3.964067 1.091582 0.000000 11 H 2.866691 4.062411 3.305893 1.091581 1.782134 12 H 3.306745 3.964117 2.683044 1.091391 1.800061 13 S 2.386134 2.386136 2.431130 1.822632 2.386129 11 12 13 11 H 0.000000 12 H 1.800089 0.000000 13 S 2.386171 2.431110 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): 5.9074387 5.9070469 3.6665303 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 185.9418835754 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=18962869. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683273613 A.U. after 1 cycles NFock= 1 Conv=0.69D-10 -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 2.76D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.25D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.29D-02 6.44D-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= 1.02D-07 6.93D-05. 7 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.33D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.90D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 205 with 42 vectors. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02777 -0.02775 -0.00498 Alpha virt. eigenvalues -- -0.00488 0.01358 0.16086 0.17614 0.17616 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48792 0.48799 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59303 0.59312 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71069 0.71074 0.71731 Alpha virt. eigenvalues -- 0.71734 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10799 1.10802 1.21619 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39901 1.74937 1.81887 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89732 1.91314 1.91316 Alpha virt. eigenvalues -- 2.14998 2.15001 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42226 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63301 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20245 3.21842 3.22615 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162915 0.381888 0.381892 0.376171 -0.030112 0.002099 2 H 0.381888 0.462084 -0.014792 -0.018446 -0.000575 0.000001 3 H 0.381892 -0.014792 0.462078 -0.018453 0.002099 -0.000052 4 H 0.376171 -0.018446 -0.018453 0.492235 -0.004098 0.000005 5 C -0.030112 -0.000575 0.002099 -0.004098 5.162915 0.381890 6 H 0.002099 0.000001 -0.000052 0.000005 0.381890 0.462080 7 H -0.000573 0.001495 0.000001 -0.000282 0.381890 -0.014791 8 H -0.004099 -0.000283 0.000005 0.004021 0.376170 -0.018450 9 C -0.030112 0.002099 -0.000570 -0.004105 -0.030112 -0.000573 10 H -0.000570 0.000001 0.001492 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000053 0.000001 0.000005 -0.000575 0.001495 12 H -0.004105 0.000005 -0.000283 0.004030 -0.004098 -0.000282 13 S 0.250605 -0.030585 -0.030593 -0.032214 0.250599 -0.030590 7 8 9 10 11 12 1 C -0.000573 -0.004099 -0.030112 -0.000570 0.002099 -0.004105 2 H 0.001495 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000001 0.000005 -0.000570 0.001492 0.000001 -0.000283 4 H -0.000282 0.004021 -0.004105 -0.000283 0.000005 0.004030 5 C 0.381890 0.376170 -0.030112 0.002099 -0.000575 -0.004098 6 H -0.014791 -0.018450 -0.000573 0.000001 0.001495 -0.000282 7 H 0.462080 -0.018450 0.002099 -0.000052 0.000001 0.000005 8 H -0.018450 0.492236 -0.004099 0.000005 -0.000283 0.004021 9 C 0.002099 -0.004099 5.162915 0.381892 0.381888 0.376171 10 H -0.000052 0.000005 0.381892 0.462078 -0.014792 -0.018453 11 H 0.000001 -0.000283 0.381888 -0.014792 0.462084 -0.018447 12 H 0.000005 0.004021 0.376171 -0.018453 -0.018447 0.492236 13 S -0.030589 -0.032215 0.250605 -0.030593 -0.030585 -0.032214 13 1 C 0.250605 2 H -0.030585 3 H -0.030593 4 H -0.032214 5 C 0.250599 6 H -0.030590 7 H -0.030589 8 H -0.032215 9 C 0.250605 10 H -0.030593 11 H -0.030585 12 H -0.032214 13 S 14.971339 Mulliken charges: 1 1 C -0.488098 2 H 0.217161 3 H 0.217177 4 H 0.201415 5 C -0.488095 6 H 0.217167 7 H 0.217167 8 H 0.201419 9 C -0.488098 10 H 0.217176 11 H 0.217162 12 H 0.201414 13 S 0.557031 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147655 5 C 0.147659 9 C 0.147655 13 S 0.557031 APT charges: 1 1 C -0.005644 2 H 0.082598 3 H 0.082604 4 H 0.044487 5 C -0.005652 6 H 0.082594 7 H 0.082594 8 H 0.044493 9 C -0.005643 10 H 0.082604 11 H 0.082599 12 H 0.044487 13 S 0.387880 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204045 5 C 0.204028 9 C 0.204046 13 S 0.387880 Electronic spatial extent (au): = 645.7047 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= 2.4232 Z= 5.3730 Tot= 5.8943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8303 YY= -21.6675 ZZ= -16.8800 XY= 0.0359 XZ= 0.0571 YZ= 2.7107 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7044 YY= 1.4584 ZZ= 6.2460 XY= 0.0359 XZ= 0.0571 YZ= 2.7107 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1510 YYY= -37.0562 ZZZ= -70.0981 XYY= 3.6214 XXY= -15.5790 XXZ= -34.5023 XZZ= 3.6808 YZZ= -5.5160 YYZ= -24.2471 XYZ= 0.0466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.3485 YYYY= -234.9629 ZZZZ= -358.5542 XXXY= 11.5690 XXXZ= 25.8370 YYYX= 3.3790 YYYZ= -41.4641 ZZZX= 12.1664 ZZZY= -25.3020 XXYY= -58.9325 XXZZ= -89.6654 YYZZ= -94.6703 XXYZ= -17.4308 YYXZ= 4.0393 ZZXY= 3.8612 N-N= 1.859418835754D+02 E-N=-1.583507887568D+03 KE= 5.151295270424D+02 Exact polarizability: 39.244 0.022 52.241 0.012 0.000 52.239 Approx polarizability: 57.981 0.025 72.302 0.013 0.000 72.300 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 --- -9.4807 -3.6576 0.0019 0.0026 0.0044 3.6442 Low frequencies --- 162.0547 199.5452 199.7009 Diagonal vibrational polarizability: 0.9922909 0.9116938 0.9117868 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 -- 162.0542 199.5448 199.7000 Red. masses -- 1.0178 1.0383 1.0383 Frc consts -- 0.0157 0.0244 0.0244 IR Inten -- 0.0000 0.0588 0.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.03 0.00 0.01 2 1 -0.27 0.19 -0.02 0.34 -0.27 0.02 -0.12 0.15 -0.02 3 1 0.27 0.08 0.18 -0.29 -0.11 -0.25 0.22 0.07 0.13 4 1 0.00 -0.30 -0.17 0.02 0.33 0.21 0.03 -0.20 -0.08 5 6 0.00 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 0.01 6 1 -0.26 -0.11 -0.15 -0.06 0.00 0.00 0.36 0.19 0.26 7 1 0.26 0.11 -0.15 -0.05 0.01 0.00 -0.36 -0.19 0.26 8 1 0.00 0.00 0.34 -0.04 -0.04 0.00 0.00 0.00 -0.45 9 6 0.00 0.02 -0.01 0.02 -0.01 0.00 -0.03 0.00 0.01 10 1 -0.27 -0.08 0.18 -0.28 -0.11 0.25 -0.23 -0.07 0.14 11 1 0.27 -0.19 -0.02 0.34 -0.27 -0.02 0.13 -0.16 -0.02 12 1 0.00 0.30 -0.17 0.02 0.32 -0.21 -0.03 0.21 -0.08 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 255.5265 255.6058 285.2534 Red. masses -- 2.5381 2.5385 2.8089 Frc consts -- 0.0976 0.0977 0.1347 IR Inten -- 0.0829 0.0833 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 0.16 -0.05 0.16 -0.03 0.10 -0.06 0.11 2 1 0.15 0.32 0.02 -0.03 0.26 -0.09 0.25 -0.02 0.03 3 1 -0.04 0.12 0.36 -0.15 0.13 0.12 0.24 -0.02 0.04 4 1 0.03 0.22 0.25 -0.05 0.26 -0.06 0.08 -0.20 0.36 5 6 -0.06 -0.13 -0.01 0.00 0.00 0.24 0.10 0.13 0.00 6 1 -0.11 -0.11 -0.01 -0.12 0.23 0.33 0.25 0.04 0.00 7 1 -0.12 -0.09 -0.01 0.11 -0.24 0.33 0.24 0.04 0.00 8 1 -0.05 -0.22 -0.01 0.00 -0.01 0.37 0.08 0.40 0.00 9 6 0.03 0.15 -0.16 0.05 -0.15 -0.04 0.10 -0.06 -0.11 10 1 -0.05 0.13 -0.37 0.15 -0.13 0.10 0.24 -0.02 -0.04 11 1 0.15 0.34 -0.01 0.04 -0.24 -0.09 0.25 -0.02 -0.04 12 1 0.02 0.23 -0.24 0.05 -0.24 -0.08 0.08 -0.20 -0.36 13 16 0.00 -0.09 0.00 0.00 0.00 -0.09 -0.17 0.00 0.00 7 8 9 A A A Frequencies -- 623.8359 704.1529 704.1672 Red. masses -- 4.9187 6.1152 6.1161 Frc consts -- 1.1278 1.7865 1.7868 IR Inten -- 2.3469 1.1424 1.1445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.14 0.25 0.09 0.07 -0.19 -0.15 -0.19 0.29 2 1 -0.16 -0.12 0.26 0.15 0.18 -0.27 -0.09 -0.03 0.17 3 1 -0.16 -0.16 0.23 0.01 0.05 0.04 -0.18 -0.19 0.31 4 1 -0.09 -0.05 0.08 0.09 0.11 -0.09 -0.14 -0.08 0.20 5 6 -0.11 0.29 0.00 -0.18 0.40 0.00 0.00 0.00 -0.04 6 1 -0.16 0.28 -0.02 -0.15 0.31 -0.04 -0.08 0.20 0.05 7 1 -0.16 0.28 0.02 -0.16 0.31 0.04 0.08 -0.19 0.05 8 1 -0.09 0.09 0.00 -0.17 0.25 0.00 0.00 0.00 0.06 9 6 -0.11 -0.14 -0.25 0.09 0.07 0.18 0.16 0.19 0.29 10 1 -0.16 -0.16 -0.23 0.01 0.04 -0.05 0.18 0.19 0.31 11 1 -0.16 -0.12 -0.26 0.15 0.18 0.27 0.10 0.03 0.18 12 1 -0.09 -0.05 -0.08 0.08 0.11 0.08 0.15 0.09 0.21 13 16 0.16 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 -0.25 10 11 12 A A A Frequencies -- 917.8870 958.1285 958.3094 Red. masses -- 1.1572 1.1709 1.1710 Frc consts -- 0.5744 0.6333 0.6336 IR Inten -- 0.0000 1.1013 1.1108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.03 0.04 -0.03 0.00 -0.07 0.00 -0.03 2 1 0.12 0.26 -0.26 -0.08 0.09 -0.02 0.28 0.10 -0.22 3 1 -0.12 -0.09 0.35 -0.20 -0.11 0.21 0.21 0.10 -0.02 4 1 0.00 0.15 0.09 0.07 0.21 -0.20 -0.12 -0.21 0.45 5 6 0.00 0.00 0.07 -0.08 -0.03 0.00 0.00 0.00 -0.03 6 1 0.12 -0.35 -0.10 0.28 -0.17 0.06 -0.07 0.18 0.04 7 1 -0.12 0.35 -0.10 0.28 -0.18 -0.06 0.06 -0.17 0.04 8 1 0.00 0.00 -0.18 -0.14 0.57 0.00 0.00 -0.01 0.10 9 6 0.00 0.06 -0.03 0.04 -0.03 0.00 0.07 0.00 -0.03 10 1 0.12 0.09 0.35 -0.20 -0.11 -0.21 -0.21 -0.09 -0.02 11 1 -0.12 -0.26 -0.26 -0.09 0.09 0.02 -0.28 -0.10 -0.22 12 1 0.00 -0.15 0.09 0.07 0.22 0.21 0.12 0.20 0.45 13 16 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.02 13 14 15 A A A Frequencies -- 1071.3066 1071.3397 1076.3620 Red. masses -- 1.3302 1.3300 1.3693 Frc consts -- 0.8995 0.8994 0.9347 IR Inten -- 11.2857 11.2604 11.9144 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.05 -0.04 0.06 0.02 0.08 -0.02 0.03 2 1 -0.17 -0.29 0.34 0.02 -0.16 0.12 -0.22 -0.02 0.14 3 1 0.07 0.09 -0.37 0.16 0.12 -0.28 -0.22 -0.11 0.08 4 1 0.03 -0.12 -0.20 -0.06 -0.21 0.11 0.12 0.21 -0.37 5 6 -0.05 -0.01 0.00 0.00 0.00 0.12 0.08 0.03 0.00 6 1 0.10 -0.06 0.03 0.14 -0.47 -0.11 -0.22 0.13 -0.06 7 1 0.11 -0.08 -0.02 -0.14 0.47 -0.11 -0.21 0.13 0.06 8 1 -0.07 0.24 0.00 0.00 0.00 -0.24 0.12 -0.42 0.00 9 6 0.02 0.09 -0.05 0.04 -0.05 0.02 0.08 -0.01 -0.03 10 1 0.07 0.10 0.38 -0.16 -0.12 -0.27 -0.22 -0.11 -0.08 11 1 -0.17 -0.29 -0.34 -0.02 0.15 0.11 -0.22 -0.02 -0.14 12 1 0.03 -0.13 0.20 0.06 0.20 0.12 0.12 0.21 0.37 13 16 0.00 -0.04 0.00 0.00 0.00 -0.04 -0.06 0.00 0.00 16 17 18 A A A Frequencies -- 1371.0792 1371.1161 1408.0504 Red. masses -- 1.1459 1.1458 1.1500 Frc consts -- 1.2691 1.2692 1.3434 IR Inten -- 0.4996 0.5045 1.7611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.03 0.04 -0.06 -0.03 -0.03 0.05 2 1 0.10 0.15 -0.12 -0.22 -0.29 0.23 0.17 0.23 -0.18 3 1 0.12 0.03 -0.18 -0.21 -0.05 0.37 0.17 0.04 -0.29 4 1 0.01 0.12 -0.17 -0.02 -0.19 0.35 0.01 0.16 -0.27 5 6 0.04 -0.08 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 6 1 -0.24 0.38 0.16 0.02 -0.02 -0.01 0.17 -0.27 -0.11 7 1 -0.24 0.38 -0.15 0.00 -0.02 0.01 0.17 -0.27 0.11 8 1 -0.02 0.45 0.00 0.00 -0.02 0.02 0.01 -0.31 0.00 9 6 -0.02 -0.03 -0.04 -0.03 -0.03 -0.06 -0.03 -0.03 -0.05 10 1 0.14 0.03 0.22 0.20 0.05 0.34 0.17 0.04 0.29 11 1 0.12 0.18 0.14 0.21 0.27 0.21 0.17 0.23 0.18 12 1 0.01 0.14 0.20 0.02 0.18 0.33 0.01 0.16 0.27 13 16 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.6925 1464.3648 1464.3757 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3056 1.3240 1.3240 IR Inten -- 0.0010 10.0146 10.0409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.01 0.00 0.01 -0.04 0.01 -0.01 2 1 0.27 0.00 -0.08 -0.05 0.12 -0.04 0.33 -0.39 0.07 3 1 -0.27 -0.07 0.03 -0.14 -0.05 -0.11 0.30 0.12 0.38 4 1 0.00 -0.37 -0.21 0.00 -0.10 0.05 0.00 0.13 -0.27 5 6 0.00 0.00 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 6 1 0.27 -0.06 0.04 0.31 0.27 0.30 -0.12 -0.05 -0.08 7 1 -0.27 0.06 0.04 0.33 0.26 -0.30 -0.03 -0.07 0.06 8 1 0.00 0.00 0.42 0.00 -0.31 -0.02 0.00 0.07 -0.07 9 6 0.00 -0.03 0.02 0.03 0.00 -0.01 0.03 -0.01 -0.01 10 1 0.27 0.07 0.03 -0.26 -0.10 0.26 -0.21 -0.09 0.29 11 1 -0.27 0.00 -0.07 -0.19 0.28 0.07 -0.27 0.30 0.05 12 1 0.00 0.37 -0.21 0.00 -0.15 -0.16 0.00 -0.07 -0.22 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 -- 1472.6202 1472.7514 1484.8371 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3351 1.3353 1.3551 IR Inten -- 24.9792 24.9780 42.0943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.02 -0.01 0.03 0.00 0.01 2 1 -0.35 0.01 0.10 -0.15 -0.03 0.06 -0.23 0.29 -0.06 3 1 0.31 0.08 -0.07 0.23 0.07 -0.01 -0.23 -0.09 -0.28 4 1 0.00 0.43 0.27 0.00 0.27 0.11 0.00 -0.11 0.21 5 6 -0.01 0.00 0.00 0.00 0.00 -0.05 0.03 0.01 0.00 6 1 0.05 0.02 0.03 0.38 -0.11 0.05 -0.23 -0.20 -0.22 7 1 0.05 0.02 -0.03 -0.38 0.11 0.05 -0.23 -0.20 0.22 8 1 -0.01 -0.04 0.00 0.00 0.00 0.58 0.00 0.23 0.00 9 6 0.00 -0.03 0.02 0.01 0.02 -0.01 0.03 0.00 -0.01 10 1 0.31 0.08 0.07 -0.23 -0.07 -0.01 -0.23 -0.09 0.28 11 1 -0.35 0.01 -0.10 0.14 0.03 0.06 -0.23 0.29 0.06 12 1 0.00 0.43 -0.27 0.00 -0.27 0.11 0.00 -0.11 -0.21 13 16 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 3073.6054 3074.7187 3074.7225 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7253 5.7290 5.7290 IR Inten -- 0.4049 3.0842 3.0854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.02 0.03 2 1 -0.11 -0.16 -0.27 0.01 0.01 0.02 -0.15 -0.22 -0.37 3 1 -0.11 0.31 0.00 0.01 -0.03 0.00 -0.15 0.43 0.00 4 1 0.36 -0.02 0.03 -0.03 0.00 0.00 0.49 -0.03 0.05 5 6 -0.01 0.02 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 6 1 -0.10 -0.14 0.25 0.13 0.19 -0.33 0.08 0.12 -0.20 7 1 -0.10 -0.14 -0.25 0.13 0.18 0.32 0.08 0.12 0.21 8 1 0.34 0.03 0.00 -0.43 -0.05 0.00 -0.27 -0.03 0.00 9 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.01 0.01 10 1 -0.11 0.31 0.00 -0.13 0.37 0.00 0.07 -0.21 0.00 11 1 -0.11 -0.16 0.27 -0.13 -0.19 0.32 0.07 0.10 -0.17 12 1 0.36 -0.02 -0.03 0.43 -0.02 -0.04 -0.24 0.01 0.02 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 -- 3183.4563 3184.5403 3184.5416 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6048 6.6223 6.6223 IR Inten -- 0.0000 8.3363 8.3507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.00 -0.05 -0.03 0.00 -0.04 -0.02 2 1 0.13 0.19 0.33 0.16 0.22 0.38 0.11 0.15 0.28 3 1 -0.13 0.38 0.00 -0.15 0.44 -0.01 -0.11 0.32 0.00 4 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.08 6 1 0.13 0.20 -0.33 0.02 0.03 -0.05 -0.19 -0.27 0.46 7 1 -0.13 -0.20 -0.33 -0.02 -0.02 -0.05 0.19 0.27 0.46 8 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.05 -0.03 0.00 -0.06 0.04 0.00 0.03 -0.02 10 1 0.13 -0.38 -0.01 -0.17 0.49 0.01 0.08 -0.22 0.00 11 1 -0.13 -0.19 0.34 0.17 0.24 -0.43 -0.08 -0.11 0.20 12 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 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 -- 3186.5691 3187.4697 3187.4792 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6440 6.6469 6.6469 IR Inten -- 3.0663 1.9349 1.9477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 0.05 -0.01 0.02 0.05 -0.01 0.02 2 1 0.08 0.13 0.21 -0.07 -0.12 -0.21 -0.07 -0.11 -0.19 3 1 0.08 -0.25 0.00 -0.07 0.23 0.00 -0.07 0.23 0.00 4 1 0.47 -0.02 0.04 -0.45 0.02 -0.04 -0.43 0.02 -0.04 5 6 -0.05 -0.02 0.00 0.02 0.01 0.00 -0.07 -0.03 0.00 6 1 0.07 0.11 -0.19 -0.03 -0.04 0.08 0.10 0.16 -0.29 7 1 0.07 0.11 0.19 -0.03 -0.05 -0.09 0.10 0.16 0.29 8 1 0.41 0.04 0.00 -0.19 -0.02 0.00 0.64 0.06 0.00 9 6 -0.05 0.01 0.02 -0.07 0.02 0.03 0.01 0.00 -0.01 10 1 0.08 -0.25 0.00 0.10 -0.32 0.00 -0.02 0.07 0.00 11 1 0.08 0.13 -0.21 0.10 0.16 -0.28 -0.02 -0.03 0.05 12 1 0.47 -0.02 -0.04 0.61 -0.03 -0.06 -0.13 0.01 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 -- 305.50316 305.52343 492.22046 X 0.00169 0.00095 1.00000 Y 0.99978 0.02085 -0.00171 Z -0.02085 0.99978 -0.00092 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28351 0.28349 0.17597 Rotational constants (GHZ): 5.90744 5.90705 3.66653 Zero-point vibrational energy 303499.6 (Joules/Mol) 72.53814 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.16 287.10 287.32 367.65 367.76 (Kelvin) 410.42 897.56 1013.12 1013.14 1320.63 1378.53 1378.79 1541.37 1541.42 1548.64 1972.67 1972.73 2025.87 2088.66 2106.89 2106.91 2118.77 2118.96 2136.35 4422.23 4423.83 4423.83 4580.28 4581.84 4581.84 4584.76 4586.05 4586.07 Zero-point correction= 0.115597 (Hartree/Particle) Thermal correction to Energy= 0.122218 Thermal correction to Enthalpy= 0.123162 Thermal correction to Gibbs Free Energy= 0.086259 Sum of electronic and zero-point Energies= -517.567677 Sum of electronic and thermal Energies= -517.561055 Sum of electronic and thermal Enthalpies= -517.560111 Sum of electronic and thermal Free Energies= -517.597015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.693 22.441 77.670 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.916 16.480 13.396 Vibration 1 0.622 1.889 2.526 Vibration 2 0.638 1.841 2.137 Vibration 3 0.638 1.840 2.136 Vibration 4 0.666 1.753 1.692 Vibration 5 0.666 1.753 1.692 Vibration 6 0.683 1.701 1.502 Q Log10(Q) Ln(Q) Total Bot 0.210751D-39 -39.676229 -91.357894 Total V=0 0.312270D+14 13.494530 31.072303 Vib (Bot) 0.103339D-51 -51.985736 -119.701582 Vib (Bot) 1 0.124673D+01 0.095771 0.220520 Vib (Bot) 2 0.999424D+00 -0.000250 -0.000576 Vib (Bot) 3 0.998589D+00 -0.000613 -0.001412 Vib (Bot) 4 0.761784D+00 -0.118168 -0.272092 Vib (Bot) 5 0.761519D+00 -0.118320 -0.272441 Vib (Bot) 6 0.672122D+00 -0.172552 -0.397316 Vib (V=0) 0.153117D+02 1.185022 2.728615 Vib (V=0) 1 0.184325D+01 0.265585 0.611531 Vib (V=0) 2 0.161752D+01 0.208849 0.480894 Vib (V=0) 3 0.161677D+01 0.208649 0.480431 Vib (V=0) 4 0.141122D+01 0.149594 0.344452 Vib (V=0) 5 0.141099D+01 0.149525 0.344295 Vib (V=0) 6 0.133770D+01 0.126360 0.290955 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767284D+05 4.884956 11.248028 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002748 -0.000000259 0.000001072 2 1 -0.000001507 0.000000086 -0.000001662 3 1 -0.000001222 0.000001495 -0.000000888 4 1 0.000000694 -0.000000464 0.000000353 5 6 0.000003561 0.000001390 0.000000241 6 1 -0.000002072 -0.000001544 0.000000890 7 1 -0.000002102 -0.000001566 -0.000001088 8 1 -0.000000434 0.000000117 -0.000000090 9 6 0.000003970 -0.000000513 -0.000000978 10 1 -0.000001224 0.000001444 0.000000896 11 1 -0.000001536 0.000000048 0.000001720 12 1 -0.000000199 -0.000000369 -0.000000312 13 16 -0.000000678 0.000000135 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003970 RMS 0.000001405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002205 RMS 0.000000905 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 0.04451 0.05412 Eigenvalues --- 0.05550 0.05553 0.05692 0.05694 0.06023 Eigenvalues --- 0.08887 0.08891 0.10826 0.10826 0.11362 Eigenvalues --- 0.13365 0.14226 0.14233 0.16121 0.18211 Eigenvalues --- 0.18213 0.22364 0.22372 0.22431 0.34943 Eigenvalues --- 0.34943 0.34957 0.35006 0.35011 0.35011 Eigenvalues --- 0.35368 0.35397 0.35397 Angle between quadratic step and forces= 42.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001255 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 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R2 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R3 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R4 3.44428 0.00000 0.00000 0.00001 0.00001 3.44428 R5 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R6 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R7 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R8 3.44428 0.00000 0.00000 0.00001 0.00001 3.44429 R9 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R10 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R11 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R12 3.44428 0.00000 0.00000 0.00001 0.00001 3.44428 A1 1.90998 0.00000 0.00000 -0.00002 -0.00002 1.90996 A2 1.93901 0.00000 0.00000 0.00001 0.00001 1.93902 A3 1.87195 0.00000 0.00000 0.00000 0.00000 1.87194 A4 1.93896 0.00000 0.00000 0.00001 0.00001 1.93897 A5 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A6 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A7 1.91001 0.00000 0.00000 -0.00002 -0.00002 1.90999 A8 1.93898 0.00000 0.00000 0.00001 0.00001 1.93899 A9 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A10 1.93898 0.00000 0.00000 0.00001 0.00001 1.93899 A11 1.87190 0.00000 0.00000 0.00000 0.00000 1.87189 A12 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A13 1.90998 0.00000 0.00000 -0.00002 -0.00002 1.90996 A14 1.93896 0.00000 0.00000 0.00001 0.00001 1.93897 A15 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A16 1.93901 0.00000 0.00000 0.00001 0.00001 1.93902 A17 1.87195 0.00000 0.00000 0.00000 0.00000 1.87194 A18 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.79324 0.00000 0.00000 0.00001 0.00001 1.79325 A20 1.79316 0.00000 0.00000 0.00001 0.00001 1.79316 A21 1.79324 0.00000 0.00000 0.00001 0.00001 1.79324 D1 1.18703 0.00000 0.00000 0.00001 0.00001 1.18704 D2 3.04479 0.00000 0.00000 0.00002 0.00002 3.04480 D3 -3.04594 0.00000 0.00000 -0.00002 -0.00002 -3.04596 D4 -1.18819 0.00000 0.00000 -0.00001 -0.00001 -1.18819 D5 -0.92950 0.00000 0.00000 0.00000 0.00000 -0.92951 D6 0.92825 0.00000 0.00000 0.00001 0.00001 0.92826 D7 3.04534 0.00000 0.00000 0.00002 0.00002 3.04535 D8 1.18764 0.00000 0.00000 0.00001 0.00001 1.18765 D9 -1.18763 0.00000 0.00000 -0.00001 -0.00001 -1.18763 D10 -3.04532 0.00000 0.00000 -0.00002 -0.00002 -3.04534 D11 0.92886 0.00000 0.00000 0.00000 0.00000 0.92886 D12 -0.92884 0.00000 0.00000 -0.00001 -0.00001 -0.92884 D13 1.18815 0.00000 0.00000 0.00001 0.00001 1.18815 D14 3.04591 0.00000 0.00000 0.00002 0.00002 3.04592 D15 -3.04482 0.00000 0.00000 -0.00002 -0.00002 -3.04484 D16 -1.18707 0.00000 0.00000 -0.00001 -0.00001 -1.18707 D17 -0.92829 0.00000 0.00000 -0.00001 -0.00001 -0.92830 D18 0.92947 0.00000 0.00000 0.00000 0.00000 0.92947 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000032 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-1.503326D-10 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) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -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) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.097 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2546 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0941 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2514 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5601 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4354 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0953 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2517 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0955 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2519 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5613 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4338 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0942 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2515 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0969 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2546 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.56 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7452 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7404 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.745 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.012 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4535 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.5196 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0781 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.2566 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.1849 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4849 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0469 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0461 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4841 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.2196 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2184 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.076 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.5176 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4555 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0139 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.1872 -DE/DX = 0.0 ! ! 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877,0.01491921,-0.01972205,-0.00047474,0.00172827,-0.00372077,0.002847 72,0.00593719,-0.01036728,0.00005729,-0.00003891,-0.05848133,-0.012444 50,0.02044853,0.00271544,0.01245153,-0.02046128,0.00266507,0.00000961, -0.00003815,-0.00011968,-0.05353554,-0.01510304,-0.08484403,0.00044299 ,-0.00173893,-0.00376622,-0.01206243,-0.01489373,-0.01971647,-0.002851 70,-0.00589826,-0.01032469,0.00004698,0.00000096,0.29060913\\-0.000002 75,0.00000026,-0.00000107,0.00000151,-0.00000009,0.00000166,0.00000122 ,-0.00000149,0.00000089,-0.00000069,0.00000046,-0.00000035,-0.00000356 ,-0.00000139,-0.00000024,0.00000207,0.00000154,-0.00000089,0.00000210, 0.00000157,0.00000109,0.00000043,-0.00000012,0.00000009,-0.00000397,0. 00000051,0.00000098,0.00000122,-0.00000144,-0.00000090,0.00000154,-0.0 0000005,-0.00000172,0.00000020,0.00000037,0.00000031,0.00000068,-0.000 00013,0.00000015\\\@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 8 minutes 14.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 14:06:52 2014.