Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5240. 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: EM64W-G09RevD.01 13-Apr-2013 06-Mar-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(C H3)3_optimisation_6-31G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=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//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- kyh12_S(CH3)3_optimisation -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -0.67901 0.03086 0. C 1.10099 0.03086 0. H 1.45765 -0.97794 0. H 1.45765 0.53527 -0.87365 H 1.45765 0.53527 0.87365 C -1.27319 1.70876 0.00325 H -0.91652 2.21513 -0.86926 H -2.34319 1.70823 0.00294 H -0.91703 2.21156 0.87804 C -1.70633 -1.42276 -0.00282 H -1.91259 -1.71569 1.00542 H -2.62544 -1.20897 -0.50724 H -1.19852 -2.21741 -0.50833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.5 estimate D2E/DX2 ! ! A2 A(2,1,10) 125.25 estimate D2E/DX2 ! ! A3 A(6,1,10) 125.25 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.1111 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -0.1111 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 119.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -120.1111 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 59.9825 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.9825 estimate D2E/DX2 ! ! D9 D(2,1,6,9) -60.0175 estimate D2E/DX2 ! ! D10 D(10,1,6,7) -120.0175 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -0.0175 estimate D2E/DX2 ! ! D12 D(10,1,6,9) 119.9825 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 90.0282 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -149.9717 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -29.9717 estimate D2E/DX2 ! ! D16 D(6,1,10,11) -89.9718 estimate D2E/DX2 ! ! D17 D(6,1,10,12) 30.0283 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 150.0283 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 16 0 -0.679012 0.030864 0.000000 2 6 0 1.100988 0.030864 0.000000 3 1 0 1.457654 -0.977942 0.000000 4 1 0 1.457654 0.535267 -0.873651 5 1 0 1.457654 0.535267 0.873651 6 6 0 -1.273189 1.708763 0.003254 7 1 0 -0.916523 2.215127 -0.869263 8 1 0 -2.343188 1.708226 0.002944 9 1 0 -0.917028 2.211560 0.878036 10 6 0 -1.706331 -1.422755 -0.002819 11 1 0 -1.912585 -1.715692 1.005421 12 1 0 -2.625436 -1.208965 -0.507239 13 1 0 -1.198516 -2.217412 -0.508332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.907244 3.830913 3.098960 3.097126 7 H 2.362844 3.097898 4.072839 2.908378 3.390634 8 H 2.362844 3.830914 4.654235 4.073163 4.071900 9 H 2.362844 3.098188 4.072221 3.393741 2.906732 10 C 1.780000 3.161337 3.195100 3.821387 3.822676 11 H 2.362844 3.625321 3.593558 4.467241 4.054959 12 H 2.362844 3.959886 4.120957 4.455135 4.649820 13 H 2.362844 3.255897 2.974883 3.842648 4.067231 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 3.161337 3.822134 3.195100 3.821931 0.000000 11 H 3.624922 4.467428 3.593549 4.053477 1.070000 12 H 3.256119 3.843937 2.974887 4.066650 1.070000 13 H 3.960069 4.456141 4.120960 4.649414 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.061321 0.000000 0.000000 2 6 0 -0.965997 1.453622 0.000000 3 1 0 -0.348014 2.327117 0.001956 4 1 0 -1.582377 1.454755 -0.874628 5 1 0 -1.585144 1.452800 0.872672 6 6 0 -0.965997 -1.453622 0.000000 7 1 0 -1.583980 -1.453622 -0.873497 8 1 0 -0.348013 -2.327118 -0.000309 9 1 0 -1.583543 -1.453932 0.873806 10 6 0 1.841321 0.000000 0.000000 11 1 0 2.197988 -0.000497 1.008806 12 1 0 2.197988 -0.873403 -0.504834 13 1 0 2.197988 0.873900 -0.503972 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6234002 5.4472374 3.1616164 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9944876959 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. GSVD: received Info= 1 from GESDD. NBasis= 109 RedAO= T EigKep= 1.02D-02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.631146004 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.13819 -10.42439 -10.41558 -10.41557 -8.20216 Alpha occ. eigenvalues -- -6.16636 -6.16636 -6.15605 -1.06436 -0.94170 Alpha occ. eigenvalues -- -0.92935 -0.80733 -0.67039 -0.66762 -0.66026 Alpha occ. eigenvalues -- -0.62584 -0.61653 -0.61460 -0.60801 -0.59524 Alpha occ. eigenvalues -- -0.44638 Alpha virt. eigenvalues -- -0.21451 -0.15341 -0.10758 -0.09165 -0.04699 Alpha virt. eigenvalues -- -0.03732 -0.02787 -0.02126 -0.01707 0.00605 Alpha virt. eigenvalues -- 0.01950 0.02632 0.16285 0.18549 0.19052 Alpha virt. eigenvalues -- 0.19684 0.28918 0.29599 0.33854 0.40029 Alpha virt. eigenvalues -- 0.41251 0.43003 0.45831 0.47561 0.53502 Alpha virt. eigenvalues -- 0.59357 0.62618 0.64457 0.65949 0.66956 Alpha virt. eigenvalues -- 0.67769 0.68148 0.68591 0.70544 0.70960 Alpha virt. eigenvalues -- 0.71373 0.77713 0.80395 0.82472 1.01448 Alpha virt. eigenvalues -- 1.08146 1.09211 1.20217 1.24676 1.26378 Alpha virt. eigenvalues -- 1.29223 1.46264 1.48559 1.79913 1.83839 Alpha virt. eigenvalues -- 1.84211 1.84247 1.87759 1.88507 1.89229 Alpha virt. eigenvalues -- 1.89296 1.89525 1.90386 1.92178 1.94783 Alpha virt. eigenvalues -- 2.12881 2.13728 2.16148 2.16974 2.18243 Alpha virt. eigenvalues -- 2.18508 2.43993 2.45560 2.47694 2.63794 Alpha virt. eigenvalues -- 2.64680 2.66302 2.66988 2.67543 2.69710 Alpha virt. eigenvalues -- 3.00779 3.04389 3.05375 3.23682 3.24286 Alpha virt. eigenvalues -- 3.24858 3.25587 3.25676 3.26352 3.72963 Alpha virt. eigenvalues -- 4.16309 4.23181 4.27038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.129645 0.273882 -0.024578 -0.046443 -0.045606 0.273880 2 C 0.273882 5.078606 0.381466 0.390650 0.390297 -0.036238 3 H -0.024578 0.381466 0.460795 -0.015271 -0.015201 0.001803 4 H -0.046443 0.390650 -0.015271 0.483172 -0.031246 -0.000861 5 H -0.045606 0.390297 -0.015201 -0.031246 0.483407 -0.000992 6 C 0.273880 -0.036238 0.001803 -0.000861 -0.000992 5.078609 7 H -0.046385 -0.000862 0.000011 0.002960 -0.001069 0.390624 8 H -0.024578 0.001803 -0.000041 0.000011 0.000007 0.381464 9 H -0.045662 -0.000992 0.000007 -0.001064 0.002898 0.390323 10 C 0.263948 -0.021864 -0.002053 0.000884 0.000952 -0.021865 11 H -0.057380 0.000418 -0.000015 -0.000095 0.000211 0.000417 12 H -0.029369 0.001132 -0.000010 0.000016 -0.000041 -0.001691 13 H -0.029343 -0.001692 0.000724 0.000209 -0.000130 0.001132 7 8 9 10 11 12 1 S -0.046385 -0.024578 -0.045662 0.263948 -0.057380 -0.029369 2 C -0.000862 0.001803 -0.000992 -0.021864 0.000418 0.001132 3 H 0.000011 -0.000041 0.000007 -0.002053 -0.000015 -0.000010 4 H 0.002960 0.000011 -0.001064 0.000884 -0.000095 0.000016 5 H -0.001069 0.000007 0.002898 0.000952 0.000211 -0.000041 6 C 0.390624 0.381464 0.390323 -0.021865 0.000417 -0.001691 7 H 0.483127 -0.015244 -0.031246 0.000885 -0.000095 0.000208 8 H -0.015244 0.460796 -0.015229 -0.002053 -0.000017 0.000728 9 H -0.031246 -0.015229 0.483451 0.000951 0.000212 -0.000130 10 C 0.000885 -0.002053 0.000951 5.071686 0.395958 0.383126 11 H -0.000095 -0.000017 0.000212 0.395958 0.489043 -0.025517 12 H 0.000208 0.000728 -0.000130 0.383126 -0.025517 0.460046 13 H 0.000016 -0.000010 -0.000041 0.383117 -0.025502 -0.010809 13 1 S -0.029343 2 C -0.001692 3 H 0.000724 4 H 0.000209 5 H -0.000130 6 C 0.001132 7 H 0.000016 8 H -0.000010 9 H -0.000041 10 C 0.383117 11 H -0.025502 12 H -0.010809 13 H 0.460014 Mulliken charges: 1 1 S 0.407988 2 C -0.456606 3 H 0.212364 4 H 0.217077 5 H 0.216513 6 C -0.456606 7 H 0.217070 8 H 0.212363 9 H 0.216522 10 C -0.453673 11 H 0.222363 12 H 0.222311 13 H 0.222313 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.407988 2 C 0.189349 6 C 0.189349 10 C 0.213314 Electronic spatial extent (au): = 436.3025 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2063 Y= 0.0001 Z= -0.0294 Tot= 0.2084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6416 YY= -21.5440 ZZ= -31.1523 XY= 0.0003 XZ= -0.1798 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4710 YY= 2.5686 ZZ= -7.0397 XY= 0.0003 XZ= -0.1798 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1628 YYY= 0.0014 ZZZ= 0.9591 XYY= -4.7339 XXY= 0.0007 XXZ= -0.5268 XZZ= -1.5064 YZZ= -0.0014 YYZ= -0.9362 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.1908 YYYY= -194.0088 ZZZZ= -49.9971 XXXY= 0.0021 XXXZ= -1.4516 YYYX= 0.0036 YYYZ= 0.0148 ZZZX= 1.9524 ZZZY= -0.0105 XXYY= -71.2372 XXZZ= -45.0358 YYZZ= -46.0056 XXYZ= 0.0023 YYXZ= -2.1732 ZZXY= -0.0030 N-N= 1.859944876959D+02 E-N=-1.584052164850D+03 KE= 5.154992441909D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007106913 0.010055455 -0.004801455 2 6 0.006354699 -0.003264832 0.000145038 3 1 0.003350401 -0.015204070 0.000125075 4 1 0.002406800 0.005373977 -0.014594435 5 1 0.002560075 0.005131297 0.014616331 6 6 -0.005198097 0.004898542 0.000217852 7 1 0.004267274 0.004078283 -0.014594316 8 1 -0.015450898 -0.001917502 0.000106498 9 1 0.003977231 0.004110428 0.014616769 10 6 -0.005984575 -0.008463768 0.011782224 11 1 -0.002680133 -0.003811828 0.013712302 12 1 -0.010593587 0.006740538 -0.010658816 13 1 0.009883899 -0.007726520 -0.010673067 ------------------------------------------------------------------- Cartesian Forces: Max 0.015450898 RMS 0.008395054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018868100 RMS 0.008376433 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.00635 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.17752566D-02 EMin= 6.34862983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06032941 RMS(Int)= 0.00111494 Iteration 2 RMS(Cart)= 0.00165472 RMS(Int)= 0.00044118 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00044118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01467 0.00000 0.05071 0.05071 3.41442 R2 3.36371 0.01467 0.00000 0.05070 0.05070 3.41441 R3 3.36371 0.01623 0.00000 0.05610 0.05610 3.41982 R4 2.02201 0.01545 0.00000 0.04023 0.04023 2.06224 R5 2.02201 0.01525 0.00000 0.03971 0.03971 2.06172 R6 2.02201 0.01521 0.00000 0.03959 0.03959 2.06160 R7 2.02201 0.01525 0.00000 0.03971 0.03971 2.06172 R8 2.02201 0.01545 0.00000 0.04023 0.04023 2.06224 R9 2.02201 0.01521 0.00000 0.03959 0.03959 2.06160 R10 2.02201 0.01448 0.00000 0.03770 0.03770 2.05971 R11 2.02201 0.01547 0.00000 0.04028 0.04028 2.06229 R12 2.02201 0.01547 0.00000 0.04028 0.04028 2.06229 A1 1.91114 0.01887 0.00000 0.07208 0.07206 1.98319 A2 2.18602 -0.00943 0.00000 -0.03603 -0.03604 2.14998 A3 2.18602 -0.00944 0.00000 -0.03605 -0.03606 2.14996 A4 1.91063 -0.00244 0.00000 -0.01911 -0.01934 1.89129 A5 1.91063 -0.00264 0.00000 -0.01280 -0.01292 1.89772 A6 1.91063 -0.00240 0.00000 -0.01169 -0.01181 1.89883 A7 1.91063 0.00154 0.00000 0.00435 0.00411 1.91475 A8 1.91063 0.00130 0.00000 0.00237 0.00213 1.91276 A9 1.91063 0.00465 0.00000 0.03689 0.03689 1.94752 A10 1.91063 -0.00267 0.00000 -0.01301 -0.01312 1.89751 A11 1.91063 -0.00244 0.00000 -0.01912 -0.01935 1.89129 A12 1.91063 -0.00237 0.00000 -0.01149 -0.01160 1.89904 A13 1.91063 0.00154 0.00000 0.00429 0.00404 1.91468 A14 1.91063 0.00465 0.00000 0.03689 0.03689 1.94753 A15 1.91063 0.00130 0.00000 0.00243 0.00220 1.91283 A16 1.91063 0.00324 0.00000 0.02794 0.02813 1.93876 A17 1.91063 -0.00658 0.00000 -0.04282 -0.04359 1.86704 A18 1.91063 -0.00659 0.00000 -0.04289 -0.04366 1.86697 A19 1.91063 0.00364 0.00000 0.03031 0.03051 1.94114 A20 1.91063 0.00364 0.00000 0.03028 0.03048 1.94111 A21 1.91063 0.00263 0.00000 -0.00282 -0.00486 1.90578 D1 3.13965 -0.00011 0.00000 -0.00380 -0.00390 3.13575 D2 -1.04914 -0.00134 0.00000 -0.01802 -0.01802 -1.06715 D3 1.04526 0.00127 0.00000 0.01216 0.01196 1.05722 D4 -0.00194 0.00007 0.00000 0.00601 0.00611 0.00417 D5 2.09246 -0.00116 0.00000 -0.00821 -0.00801 2.08445 D6 -2.09633 0.00145 0.00000 0.02197 0.02197 -2.07436 D7 1.04689 0.00135 0.00000 0.01819 0.01819 1.06508 D8 3.14129 0.00010 0.00000 0.00377 0.00387 -3.13803 D9 -1.04750 -0.00126 0.00000 -0.01199 -0.01179 -1.05930 D10 -2.09470 0.00117 0.00000 0.00838 0.00818 -2.08652 D11 -0.00031 -0.00008 0.00000 -0.00604 -0.00614 -0.00644 D12 2.09409 -0.00144 0.00000 -0.02180 -0.02180 2.07229 D13 1.57129 -0.00010 0.00000 -0.00569 -0.00551 1.56578 D14 -2.61750 0.00232 0.00000 0.02232 0.02154 -2.59596 D15 -0.52311 -0.00252 0.00000 -0.03362 -0.03248 -0.55558 D16 -1.57030 0.00010 0.00000 0.00564 0.00545 -1.56485 D17 0.52409 0.00252 0.00000 0.03364 0.03250 0.55659 D18 2.61849 -0.00231 0.00000 -0.02230 -0.02152 2.59697 Item Value Threshold Converged? Maximum Force 0.018868 0.000450 NO RMS Force 0.008376 0.000300 NO Maximum Displacement 0.133632 0.001800 NO RMS Displacement 0.060445 0.001200 NO Predicted change in Energy=-6.140944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.655703 0.063850 0.000555 2 6 0 1.149956 -0.001239 -0.001393 3 1 0 1.456223 -1.048656 0.003825 4 1 0 1.517087 0.484912 -0.906480 5 1 0 1.520442 0.492733 0.898000 6 6 0 -1.319792 1.744212 0.002075 7 1 0 -0.983912 2.254265 -0.901997 8 1 0 -2.409367 1.683266 0.006895 9 1 0 -0.977988 2.256647 0.902493 10 6 0 -1.700119 -1.413962 0.016106 11 1 0 -1.920786 -1.727396 1.036429 12 1 0 -2.613388 -1.164370 -0.526677 13 1 0 -1.160511 -2.191091 -0.527829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.806833 0.000000 3 H 2.387030 1.091289 0.000000 4 H 2.391866 1.091014 1.784431 0.000000 5 H 2.392688 1.090951 1.783131 1.804500 0.000000 6 C 1.806830 3.024279 3.937814 3.234067 3.230450 7 H 2.391702 3.232921 4.205242 3.063596 3.551728 8 H 2.387025 3.937817 4.733519 4.205633 4.201766 9 H 2.392848 3.231595 4.202145 3.554832 3.058360 10 C 1.809689 3.181041 3.177435 3.848025 3.845157 11 H 2.425290 3.672349 3.595990 4.526386 4.097583 12 H 2.370449 3.973859 4.105674 4.463766 4.675922 13 H 2.370396 3.226584 2.904326 3.804458 4.052581 6 7 8 9 10 6 C 0.000000 7 H 1.091016 0.000000 8 H 1.091289 1.784389 0.000000 9 H 1.090950 1.804501 1.783173 0.000000 10 C 3.181023 3.848604 3.177411 3.844545 0.000000 11 H 3.671941 4.526461 3.596008 4.096268 1.089952 12 H 3.226890 3.805669 2.904368 4.052212 1.091316 13 H 3.974013 4.464569 4.105632 4.675630 1.091317 11 12 13 11 H 0.000000 12 H 1.800000 0.000000 13 H 1.799982 1.779048 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.036743 0.000002 -0.001778 2 6 0 -0.952283 1.512107 0.001794 3 1 0 -0.273692 2.366749 0.005377 4 1 0 -1.564654 1.532348 -0.900926 5 1 0 -1.566047 1.528520 0.903569 6 6 0 -0.952171 -1.512172 0.001819 7 1 0 -1.566019 -1.531248 -0.899925 8 1 0 -0.273514 -2.366769 0.003059 9 1 0 -1.564454 -1.529839 0.904575 10 6 0 1.846411 0.000052 0.006823 11 1 0 2.233647 -0.000403 1.025666 12 1 0 2.167616 -0.889181 -0.538211 13 1 0 2.167493 0.889866 -0.537337 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1532743 5.4832966 3.0731926 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.1242308698 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.16D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 -0.001173 -0.000018 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.638112872 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002842590 0.004031426 -0.004444278 2 6 0.008664837 -0.000749616 0.001443318 3 1 -0.002150754 -0.000931890 0.000024128 4 1 -0.001046986 -0.000479508 -0.000129630 5 1 -0.000427675 -0.000686850 0.000081998 6 6 -0.003595471 0.007914434 0.001473324 7 1 -0.000105459 -0.001143450 -0.000133267 8 1 -0.000160419 -0.002339310 0.000014841 9 1 -0.000502041 -0.000634579 0.000078705 10 6 -0.005760358 -0.008150248 0.003419034 11 1 0.000861893 0.001218073 -0.000084408 12 1 0.000779245 0.000912464 -0.000871892 13 1 0.000600598 0.001039054 -0.000871874 ------------------------------------------------------------------- Cartesian Forces: Max 0.008664837 RMS 0.002919747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008908684 RMS 0.002278024 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.97D-03 DEPred=-6.14D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4421D-01 Trust test= 1.13D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00630 0.00635 0.00635 0.00635 0.07356 Eigenvalues --- 0.07390 0.07558 0.07696 0.07697 0.07919 Eigenvalues --- 0.14309 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16397 0.21038 Eigenvalues --- 0.24998 0.26823 0.27758 0.27759 0.37211 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.43245 RFO step: Lambda=-1.64300015D-03 EMin= 6.30306633D-03 Quartic linear search produced a step of 0.26913. Iteration 1 RMS(Cart)= 0.05117772 RMS(Int)= 0.00218403 Iteration 2 RMS(Cart)= 0.00275879 RMS(Int)= 0.00096649 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00096648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41442 0.00514 0.01365 0.01628 0.02993 3.44435 R2 3.41441 0.00514 0.01365 0.01628 0.02992 3.44434 R3 3.41982 0.00611 0.01510 0.01995 0.03505 3.45487 R4 2.06224 0.00029 0.01083 -0.00463 0.00620 2.06844 R5 2.06172 -0.00046 0.01069 -0.00709 0.00359 2.06531 R6 2.06160 -0.00039 0.01066 -0.00684 0.00381 2.06541 R7 2.06172 -0.00046 0.01069 -0.00709 0.00360 2.06532 R8 2.06224 0.00029 0.01083 -0.00463 0.00620 2.06844 R9 2.06160 -0.00039 0.01065 -0.00685 0.00381 2.06540 R10 2.05971 -0.00060 0.01015 -0.00731 0.00284 2.06255 R11 2.06229 -0.00001 0.01084 -0.00565 0.00519 2.06748 R12 2.06229 -0.00001 0.01084 -0.00565 0.00519 2.06748 A1 1.98319 0.00891 0.01939 0.03455 0.05133 2.03453 A2 2.14998 -0.00446 -0.00970 -0.01781 -0.02952 2.12047 A3 2.14996 -0.00446 -0.00971 -0.01781 -0.02952 2.12045 A4 1.89129 -0.00360 -0.00521 -0.02921 -0.03466 1.85663 A5 1.89772 -0.00068 -0.00348 -0.00208 -0.00573 1.89198 A6 1.89883 0.00047 -0.00318 0.00749 0.00421 1.90303 A7 1.91475 0.00142 0.00111 0.00612 0.00687 1.92162 A8 1.91276 0.00108 0.00057 0.00518 0.00558 1.91834 A9 1.94752 0.00113 0.00993 0.01116 0.02104 1.96856 A10 1.89751 -0.00068 -0.00353 -0.00201 -0.00572 1.89179 A11 1.89129 -0.00360 -0.00521 -0.02923 -0.03468 1.85661 A12 1.89904 0.00047 -0.00312 0.00744 0.00422 1.90325 A13 1.91468 0.00141 0.00109 0.00609 0.00682 1.92150 A14 1.94753 0.00113 0.00993 0.01115 0.02103 1.96856 A15 1.91283 0.00109 0.00059 0.00522 0.00563 1.91846 A16 1.93876 -0.00121 0.00757 -0.01083 -0.00325 1.93551 A17 1.86704 -0.00146 -0.01173 -0.00678 -0.01887 1.84817 A18 1.86697 -0.00146 -0.01175 -0.00679 -0.01890 1.84807 A19 1.94114 0.00165 0.00821 0.01130 0.01952 1.96066 A20 1.94111 0.00165 0.00820 0.01129 0.01950 1.96061 A21 1.90578 0.00061 -0.00131 0.00055 -0.00166 1.90411 D1 3.13575 -0.00026 -0.00105 -0.05091 -0.05295 3.08280 D2 -1.06715 -0.00101 -0.00485 -0.06151 -0.06715 -1.13430 D3 1.05722 0.00024 0.00322 -0.04461 -0.04237 1.01485 D4 0.00417 0.00051 0.00164 0.06610 0.06859 0.07276 D5 2.08445 -0.00025 -0.00215 0.05550 0.05439 2.13884 D6 -2.07436 0.00100 0.00591 0.07239 0.07917 -1.99519 D7 1.06508 0.00101 0.00490 0.06153 0.06721 1.13229 D8 -3.13803 0.00026 0.00104 0.05092 0.05296 -3.08506 D9 -1.05930 -0.00024 -0.00317 0.04463 0.04243 -1.01687 D10 -2.08652 0.00025 0.00220 -0.05548 -0.05433 -2.14085 D11 -0.00644 -0.00051 -0.00165 -0.06608 -0.06858 -0.07502 D12 2.07229 -0.00100 -0.00587 -0.07238 -0.07911 1.99317 D13 1.56578 -0.00038 -0.00148 -0.06391 -0.06355 1.50223 D14 -2.59596 -0.00001 0.00580 -0.06084 -0.05361 -2.64957 D15 -0.55558 -0.00075 -0.00874 -0.06696 -0.07346 -0.62904 D16 -1.56485 0.00038 0.00147 0.06388 0.06351 -1.50134 D17 0.55659 0.00075 0.00875 0.06695 0.07346 0.63005 D18 2.59697 0.00001 -0.00579 0.06084 0.05361 2.65058 Item Value Threshold Converged? Maximum Force 0.008909 0.000450 NO RMS Force 0.002278 0.000300 NO Maximum Displacement 0.132209 0.001800 NO RMS Displacement 0.050591 0.001200 NO Predicted change in Energy=-1.110564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.636388 0.091316 -0.065235 2 6 0 1.181687 -0.022788 -0.004324 3 1 0 1.423660 -1.090198 0.008576 4 1 0 1.587049 0.443369 -0.905903 5 1 0 1.538029 0.450817 0.913990 6 6 0 -1.350698 1.766938 -0.000751 7 1 0 -1.046467 2.306367 -0.901270 8 1 0 -2.437667 1.638770 0.011646 9 1 0 -1.023270 2.259151 0.918537 10 6 0 -1.690340 -1.400121 0.019939 11 1 0 -1.886763 -1.679328 1.056633 12 1 0 -2.606198 -1.151236 -0.524331 13 1 0 -1.150493 -2.179884 -0.525507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822670 0.000000 3 H 2.375967 1.094569 0.000000 4 H 2.402984 1.092915 1.792985 0.000000 5 H 2.411682 1.092970 1.790972 1.820568 0.000000 6 C 1.822665 3.100985 3.982509 3.346863 3.303584 7 H 2.402826 3.345766 4.297209 3.225863 3.663039 8 H 2.375949 3.982557 4.728332 4.297582 4.246365 9 H 2.411845 3.304657 4.246603 3.665980 3.135339 10 C 1.828239 3.185307 3.129406 3.872585 3.827227 11 H 2.440739 3.644879 3.521988 4.519375 4.035723 12 H 2.373786 3.986462 4.065399 4.502408 4.670113 13 H 2.373711 3.219279 2.845861 3.810550 4.027516 6 7 8 9 10 6 C 0.000000 7 H 1.092920 0.000000 8 H 1.094569 1.792913 0.000000 9 H 1.092965 1.820566 1.791045 0.000000 10 C 3.185286 3.873146 3.129445 3.826583 0.000000 11 H 3.644471 4.519430 3.522111 4.034390 1.091454 12 H 3.219652 3.811806 2.846017 4.027191 1.094061 13 H 3.986584 4.503162 4.065399 4.669741 1.094064 11 12 13 11 H 0.000000 12 H 1.815466 0.000000 13 H 1.815439 1.782468 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.016788 0.000000 -0.044343 2 6 0 -0.939079 1.550438 0.023390 3 1 0 -0.207031 2.364126 0.033348 4 1 0 -1.558476 1.613421 -0.874854 5 1 0 -1.526643 1.567017 0.944844 6 6 0 -0.938888 -1.550547 0.023427 7 1 0 -1.559743 -1.612442 -0.873893 8 1 0 -0.206779 -2.364206 0.031026 9 1 0 -1.524954 -1.568321 0.945807 10 6 0 1.843466 0.000096 0.031175 11 1 0 2.190318 -0.000328 1.066050 12 1 0 2.165969 -0.890832 -0.515825 13 1 0 2.165741 0.891636 -0.514967 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8851780 5.5517318 3.0320318 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.9209699111 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.24D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000496 -0.000013 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.640278239 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001234574 0.001785787 -0.016308048 2 6 0.003201302 -0.001557264 0.005788221 3 1 -0.001143527 0.001571711 -0.000201958 4 1 -0.001762210 -0.000409393 0.001886140 5 1 0.000339835 -0.000968915 -0.002121633 6 6 -0.002525457 0.002488778 0.005788852 7 1 0.000200419 -0.001797087 0.001883755 8 1 0.001863819 -0.000555697 -0.000201905 9 1 -0.001025203 -0.000001504 -0.002120837 10 6 -0.001581174 -0.002252009 0.005100143 11 1 -0.000041485 -0.000055792 -0.002141816 12 1 0.001788657 0.000051006 0.001323783 13 1 -0.000549551 0.001700380 0.001325302 ------------------------------------------------------------------- Cartesian Forces: Max 0.016308048 RMS 0.003371829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003960021 RMS 0.001601087 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.17D-03 DEPred=-1.11D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 8.4853D-01 8.6593D-01 Trust test= 1.95D+00 RLast= 2.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00635 0.00635 0.00635 0.07467 Eigenvalues --- 0.07551 0.07847 0.07928 0.07952 0.08503 Eigenvalues --- 0.14348 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16308 0.18288 0.24762 Eigenvalues --- 0.25691 0.27757 0.27758 0.37021 0.37219 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38794 2.76879 RFO step: Lambda=-8.53371600D-04 EMin= 7.33861338D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17740084 RMS(Int)= 0.04780477 Iteration 2 RMS(Cart)= 0.05313544 RMS(Int)= 0.01662244 Iteration 3 RMS(Cart)= 0.00344679 RMS(Int)= 0.01654496 Iteration 4 RMS(Cart)= 0.00005862 RMS(Int)= 0.01654494 Iteration 5 RMS(Cart)= 0.00000310 RMS(Int)= 0.01654494 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.01654494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44435 0.00090 0.05986 0.05443 0.11429 3.55863 R2 3.44434 0.00090 0.05985 0.05441 0.11426 3.55860 R3 3.45487 0.00094 0.07011 0.06305 0.13316 3.58803 R4 2.06844 -0.00179 0.01240 0.00735 0.01975 2.08818 R5 2.06531 -0.00238 0.00718 0.00135 0.00853 2.07384 R6 2.06541 -0.00209 0.00763 0.00258 0.01020 2.07562 R7 2.06532 -0.00238 0.00720 0.00136 0.00856 2.07388 R8 2.06844 -0.00179 0.01240 0.00735 0.01975 2.08818 R9 2.06540 -0.00209 0.00762 0.00257 0.01018 2.07559 R10 2.06255 -0.00201 0.00568 0.00112 0.00680 2.06935 R11 2.06748 -0.00214 0.01037 0.00466 0.01504 2.08251 R12 2.06748 -0.00214 0.01038 0.00467 0.01505 2.08254 A1 2.03453 0.00396 0.10266 0.09892 0.13010 2.16462 A2 2.12047 -0.00215 -0.05903 -0.06298 -0.14377 1.97670 A3 2.12045 -0.00215 -0.05903 -0.06297 -0.14376 1.97668 A4 1.85663 -0.00117 -0.06933 -0.06072 -0.13269 1.72393 A5 1.89198 -0.00173 -0.01146 -0.02385 -0.03744 1.85455 A6 1.90303 0.00213 0.00842 0.02042 0.02805 1.93108 A7 1.92162 0.00087 0.01375 0.01557 0.02345 1.94507 A8 1.91834 0.00008 0.01116 0.01287 0.02288 1.94122 A9 1.96856 -0.00023 0.04208 0.02980 0.07107 2.03964 A10 1.89179 -0.00172 -0.01145 -0.02378 -0.03735 1.85443 A11 1.85661 -0.00117 -0.06936 -0.06077 -0.13278 1.72383 A12 1.90325 0.00212 0.00843 0.02041 0.02805 1.93130 A13 1.92150 0.00087 0.01364 0.01550 0.02327 1.94477 A14 1.96856 -0.00023 0.04207 0.02979 0.07105 2.03961 A15 1.91846 0.00008 0.01127 0.01294 0.02307 1.94153 A16 1.93551 0.00130 -0.00650 0.00507 -0.00215 1.93336 A17 1.84817 -0.00077 -0.03774 -0.03694 -0.07685 1.77132 A18 1.84807 -0.00077 -0.03780 -0.03695 -0.07691 1.77116 A19 1.96066 -0.00023 0.03904 0.02888 0.06706 2.02772 A20 1.96061 -0.00023 0.03900 0.02885 0.06700 2.02761 A21 1.90411 0.00065 -0.00333 0.00353 -0.00595 1.89816 D1 3.08280 -0.00104 -0.10591 -0.09999 -0.21895 2.86385 D2 -1.13430 -0.00155 -0.13430 -0.12659 -0.26937 -1.40367 D3 1.01485 -0.00160 -0.08474 -0.09230 -0.18809 0.82676 D4 0.07276 0.00203 0.13718 0.13258 0.27843 0.35118 D5 2.13884 0.00153 0.10879 0.10598 0.22801 2.36685 D6 -1.99519 0.00148 0.15834 0.14027 0.30929 -1.68590 D7 1.13229 0.00155 0.13442 0.12656 0.26946 1.40175 D8 -3.08506 0.00105 0.10593 0.09991 0.21889 -2.86617 D9 -1.01687 0.00160 0.08486 0.09226 0.18816 -0.82871 D10 -2.14085 -0.00153 -0.10866 -0.10601 -0.22791 -2.36877 D11 -0.07502 -0.00203 -0.13716 -0.13266 -0.27848 -0.35350 D12 1.99317 -0.00148 -0.15823 -0.14032 -0.30922 1.68396 D13 1.50223 -0.00138 -0.12711 -0.11599 -0.21076 1.29147 D14 -2.64957 -0.00140 -0.10722 -0.10122 -0.17863 -2.82820 D15 -0.62904 -0.00137 -0.14692 -0.13072 -0.24277 -0.87181 D16 -1.50134 0.00138 0.12702 0.11594 0.21063 -1.29071 D17 0.63005 0.00136 0.14691 0.13071 0.24275 0.87280 D18 2.65058 0.00140 0.10722 0.10121 0.17861 2.82919 Item Value Threshold Converged? Maximum Force 0.003960 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.497440 0.001800 NO RMS Displacement 0.180148 0.001200 NO Predicted change in Energy=-7.044675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.568363 0.188117 -0.328469 2 6 0 1.266015 -0.098213 -0.013318 3 1 0 1.271022 -1.202923 -0.038961 4 1 0 1.795765 0.325540 -0.875961 5 1 0 1.551861 0.277800 0.978308 6 6 0 -1.449948 1.821269 -0.009421 7 1 0 -1.227257 2.463870 -0.870739 8 1 0 -2.493075 1.457618 -0.036078 9 1 0 -1.190705 2.214077 0.982987 10 6 0 -1.641122 -1.330531 0.056194 11 1 0 -1.740199 -1.472236 1.137511 12 1 0 -2.567578 -1.088723 -0.489380 13 1 0 -1.104276 -2.122494 -0.490671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.883148 0.000000 3 H 2.324251 1.105019 0.000000 4 H 2.430582 1.097430 1.819923 0.000000 5 H 2.492200 1.098370 1.818309 1.870850 0.000000 6 C 1.883128 3.325790 4.068205 3.677329 3.516925 7 H 2.430484 3.676391 4.514269 3.702856 3.990160 8 H 2.324143 4.068401 4.609437 4.514548 4.333873 9 H 2.492336 3.517781 4.333632 3.992651 3.357210 10 C 1.898703 3.158304 2.916492 3.927299 3.692176 11 H 2.505807 3.499953 3.244082 4.448495 3.731706 12 H 2.377619 3.988004 3.866622 4.603079 4.581623 13 H 2.377486 3.153389 2.586831 3.814650 3.869674 6 7 8 9 10 6 C 0.000000 7 H 1.097450 0.000000 8 H 1.105019 1.819752 0.000000 9 H 1.098353 1.870838 1.818486 0.000000 10 C 3.158275 3.927846 2.916867 3.691351 0.000000 11 H 3.499554 4.448495 3.244715 3.730245 1.095054 12 H 3.153967 3.816125 2.587447 3.869384 1.102018 13 H 3.988027 4.603729 3.866862 4.580938 1.102030 11 12 13 11 H 0.000000 12 H 1.865051 0.000000 13 H 1.864996 1.791630 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000010 -0.058968 -0.216312 2 6 0 -1.662898 -0.875012 0.122888 3 1 0 -2.304607 0.023241 0.073734 4 1 0 -1.851929 -1.549838 -0.721643 5 1 0 -1.678170 -1.320135 1.126904 6 6 0 1.662892 -0.874987 0.122959 7 1 0 1.850927 -1.551285 -0.720641 8 1 0 2.304829 0.022965 0.071323 9 1 0 1.679039 -1.318450 1.127677 10 6 0 0.000004 1.810061 0.118058 11 1 0 0.000371 2.012069 1.194318 12 1 0 0.895512 2.132435 -0.437445 13 1 0 -0.896117 2.132114 -0.436666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8192738 5.1190175 2.9610393 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 178.3470366722 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.15D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707102 0.005738 -0.005738 -0.707065 Ang= 90.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.647898903 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003431971 -0.004775478 -0.030442905 2 6 -0.019305819 -0.005058087 0.011763598 3 1 0.006651196 0.008406908 0.000426022 4 1 -0.002557172 0.000289222 0.007331808 5 1 0.002654201 -0.001160030 -0.007875749 6 6 0.001698192 -0.019891658 0.011652992 7 1 0.001129482 -0.002326499 0.007336788 8 1 0.005708303 0.009064682 0.000468146 9 1 -0.001983520 0.002125634 -0.007859973 10 6 0.013463667 0.019015953 -0.003690441 11 1 -0.002524720 -0.003558489 -0.006409192 12 1 0.003358399 -0.003963589 0.008645835 13 1 -0.004860238 0.001831431 0.008653070 ------------------------------------------------------------------- Cartesian Forces: Max 0.030442905 RMS 0.009260066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014531799 RMS 0.006409775 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.62D-03 DEPred=-7.04D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.4270D+00 3.2986D+00 Trust test= 1.08D+00 RLast= 1.10D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00635 0.00635 0.00647 0.07487 Eigenvalues --- 0.07733 0.07890 0.08653 0.08772 0.08970 Eigenvalues --- 0.14739 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16123 0.16393 0.17491 0.21885 Eigenvalues --- 0.23408 0.27758 0.27795 0.36956 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37255 0.38326 2.41178 RFO step: Lambda=-2.64966426D-03 EMin= 1.99551284D-03 Quartic linear search produced a step of 0.34327. Iteration 1 RMS(Cart)= 0.11447664 RMS(Int)= 0.01494326 Iteration 2 RMS(Cart)= 0.01685323 RMS(Int)= 0.01018302 Iteration 3 RMS(Cart)= 0.00022438 RMS(Int)= 0.01018232 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.01018232 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.01018232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55863 -0.01066 0.03923 0.04184 0.08107 3.63970 R2 3.55860 -0.01067 0.03922 0.04182 0.08104 3.63964 R3 3.58803 -0.01453 0.04571 0.04305 0.08876 3.67678 R4 2.08818 -0.00838 0.00678 -0.00084 0.00594 2.09412 R5 2.07384 -0.00689 0.00293 -0.00134 0.00158 2.07543 R6 2.07562 -0.00682 0.00350 -0.00246 0.00105 2.07666 R7 2.07388 -0.00689 0.00294 -0.00134 0.00159 2.07547 R8 2.08818 -0.00838 0.00678 -0.00083 0.00594 2.09413 R9 2.07559 -0.00681 0.00350 -0.00246 0.00104 2.07662 R10 2.06935 -0.00564 0.00233 -0.00256 -0.00022 2.06913 R11 2.08251 -0.00797 0.00516 -0.00069 0.00447 2.08698 R12 2.08254 -0.00798 0.00517 -0.00069 0.00448 2.08701 A1 2.16462 -0.01110 0.04466 0.02202 0.01437 2.17899 A2 1.97670 0.00293 -0.04935 -0.05021 -0.11475 1.86194 A3 1.97668 0.00293 -0.04935 -0.05021 -0.11475 1.86194 A4 1.72393 0.01142 -0.04555 -0.00779 -0.05450 1.66943 A5 1.85455 -0.00218 -0.01285 -0.01042 -0.02415 1.83040 A6 1.93108 0.00476 0.00963 0.00551 0.01482 1.94590 A7 1.94507 -0.00241 0.00805 0.00131 0.00631 1.95138 A8 1.94122 -0.00348 0.00785 0.00467 0.01208 1.95330 A9 2.03964 -0.00505 0.02440 0.00414 0.02816 2.06780 A10 1.85443 -0.00216 -0.01282 -0.01035 -0.02405 1.83038 A11 1.72383 0.01141 -0.04558 -0.00782 -0.05456 1.66927 A12 1.93130 0.00474 0.00963 0.00547 0.01477 1.94607 A13 1.94477 -0.00240 0.00799 0.00129 0.00623 1.95100 A14 2.03961 -0.00505 0.02439 0.00414 0.02816 2.06777 A15 1.94153 -0.00349 0.00792 0.00468 0.01215 1.95368 A16 1.93336 0.00532 -0.00074 -0.01705 -0.01824 1.91512 A17 1.77132 0.00624 -0.02638 0.00476 -0.02250 1.74883 A18 1.77116 0.00626 -0.02640 0.00477 -0.02251 1.74865 A19 2.02772 -0.00671 0.02302 0.00582 0.02827 2.05599 A20 2.02761 -0.00671 0.02300 0.00582 0.02825 2.05585 A21 1.89816 -0.00065 -0.00204 -0.00491 -0.00937 1.88879 D1 2.86385 -0.00226 -0.07516 -0.04290 -0.12245 2.74140 D2 -1.40367 -0.00102 -0.09246 -0.04780 -0.14212 -1.54579 D3 0.82676 -0.00576 -0.06456 -0.04628 -0.11405 0.71271 D4 0.35118 0.00504 0.09557 0.11084 0.20832 0.55951 D5 2.36685 0.00628 0.07827 0.10594 0.18865 2.55550 D6 -1.68590 0.00154 0.10617 0.10746 0.21672 -1.46918 D7 1.40175 0.00102 0.09250 0.04788 0.14223 1.54398 D8 -2.86617 0.00227 0.07514 0.04298 0.12250 -2.74367 D9 -0.82871 0.00575 0.06459 0.04633 0.11413 -0.71459 D10 -2.36877 -0.00628 -0.07824 -0.10586 -0.18854 -2.55730 D11 -0.35350 -0.00503 -0.09559 -0.11076 -0.20827 -0.56177 D12 1.68396 -0.00155 -0.10614 -0.10740 -0.21664 1.46731 D13 1.29147 -0.00588 -0.07235 -0.05480 -0.10925 1.18223 D14 -2.82820 -0.00743 -0.06132 -0.05363 -0.09796 -2.92616 D15 -0.87181 -0.00434 -0.08334 -0.05598 -0.12051 -0.99232 D16 -1.29071 0.00588 0.07230 0.05470 0.10910 -1.18161 D17 0.87280 0.00434 0.08333 0.05587 0.12039 0.99319 D18 2.82919 0.00742 0.06131 0.05352 0.09784 2.92703 Item Value Threshold Converged? Maximum Force 0.014532 0.000450 NO RMS Force 0.006410 0.000300 NO Maximum Displacement 0.347343 0.001800 NO RMS Displacement 0.119048 0.001200 NO Predicted change in Energy=-3.733658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.535134 0.235506 -0.512275 2 6 0 1.288242 -0.143559 -0.021078 3 1 0 1.205353 -1.242848 -0.133833 4 1 0 1.894341 0.303961 -0.820180 5 1 0 1.494090 0.147784 1.018335 6 6 0 -1.500120 1.827089 -0.017105 7 1 0 -1.280552 2.549506 -0.814697 8 1 0 -2.508888 1.382739 -0.130982 9 1 0 -1.293804 2.116045 1.022858 10 6 0 -1.601966 -1.275202 0.092097 11 1 0 -1.619172 -1.301210 1.186589 12 1 0 -2.550898 -1.067099 -0.433148 13 1 0 -1.089351 -2.099542 -0.434579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.926049 0.000000 3 H 2.314745 1.108162 0.000000 4 H 2.449865 1.098269 1.827128 0.000000 5 H 2.543268 1.098924 1.828858 1.888049 0.000000 6 C 1.926014 3.414444 4.093621 3.806207 3.585735 7 H 2.449838 3.805408 4.585330 3.888759 4.102062 8 H 2.314570 4.093881 4.548550 4.585541 4.343948 9 H 2.543352 3.586442 4.343488 4.104230 3.412686 10 C 1.945670 3.105917 2.816581 3.943369 3.531057 11 H 2.534319 3.354351 3.118471 4.352984 3.438065 12 H 2.401321 3.970103 3.772254 4.667948 4.465945 13 H 2.401175 3.106413 2.467800 3.850705 3.719624 6 7 8 9 10 6 C 0.000000 7 H 1.098294 0.000000 8 H 1.108165 1.826916 0.000000 9 H 1.098901 1.888034 1.829075 0.000000 10 C 3.105883 3.943852 2.817254 3.530132 0.000000 11 H 3.353999 4.352910 3.119482 3.436612 1.094936 12 H 3.107016 3.852167 2.468760 3.719226 1.104383 13 H 3.970069 4.668479 3.772737 4.465098 1.104400 11 12 13 11 H 0.000000 12 H 1.883207 0.000000 13 H 1.883144 1.789430 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000018 -0.107894 -0.334253 2 6 0 -1.707220 -0.821228 0.200680 3 1 0 -2.274134 0.116334 0.034524 4 1 0 -1.944792 -1.581143 -0.555815 5 1 0 -1.705985 -1.117755 1.258840 6 6 0 1.707224 -0.821152 0.200763 7 1 0 1.943967 -1.582404 -0.554682 8 1 0 2.274416 0.115820 0.032226 9 1 0 1.706700 -1.115971 1.259379 10 6 0 -0.000024 1.773147 0.163056 11 1 0 0.000262 1.867038 1.253959 12 1 0 0.894411 2.120094 -0.384006 13 1 0 -0.895019 2.119691 -0.383377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9498332 4.7682895 2.9743860 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.4568969553 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.04D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.011747 0.000004 -0.000007 Ang= 1.35 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.650630831 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.006174136 -0.008705117 -0.009207535 2 6 -0.030368777 -0.004345057 0.002961325 3 1 0.010176079 0.009819877 0.002343363 4 1 -0.001751300 -0.000060477 0.009222486 5 1 0.002982830 0.000277286 -0.008854336 6 6 0.006047846 -0.030054872 0.002804593 7 1 0.000537239 -0.001692572 0.009231697 8 1 0.005863956 0.012851638 0.002404488 9 1 -0.000743161 0.002914471 -0.008833434 10 6 0.018572981 0.026268669 -0.019684309 11 1 -0.003330333 -0.004695594 -0.006355560 12 1 0.003664388 -0.004512449 0.011978858 13 1 -0.005477612 0.001934200 0.011988364 ------------------------------------------------------------------- Cartesian Forces: Max 0.030368777 RMS 0.010988149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022757388 RMS 0.008653132 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.73D-03 DEPred=-3.73D-03 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 6.93D-01 DXNew= 2.4000D+00 2.0796D+00 Trust test= 7.32D-01 RLast= 6.93D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00576 0.00635 0.00635 0.01016 0.07455 Eigenvalues --- 0.07712 0.07931 0.08969 0.09028 0.09037 Eigenvalues --- 0.13921 0.15185 0.15889 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16084 0.16154 0.19303 Eigenvalues --- 0.19753 0.27722 0.27758 0.36934 0.37205 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.38423 1.50724 RFO step: Lambda=-5.54867235D-03 EMin= 5.76099986D-03 Quartic linear search produced a step of -0.03160. Iteration 1 RMS(Cart)= 0.05897909 RMS(Int)= 0.00252544 Iteration 2 RMS(Cart)= 0.00274819 RMS(Int)= 0.00052355 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00052354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63970 -0.01762 -0.00256 0.02638 0.02382 3.66352 R2 3.63964 -0.01763 -0.00256 0.02637 0.02381 3.66345 R3 3.67678 -0.02276 -0.00280 0.02100 0.01819 3.69497 R4 2.09412 -0.01074 -0.00019 -0.00845 -0.00864 2.08549 R5 2.07543 -0.00770 -0.00005 -0.00180 -0.00185 2.07358 R6 2.07666 -0.00774 -0.00003 -0.00544 -0.00547 2.07119 R7 2.07547 -0.00771 -0.00005 -0.00181 -0.00186 2.07361 R8 2.09413 -0.01074 -0.00019 -0.00844 -0.00862 2.08550 R9 2.07662 -0.00773 -0.00003 -0.00543 -0.00547 2.07116 R10 2.06913 -0.00619 0.00001 -0.00429 -0.00428 2.06485 R11 2.08698 -0.00970 -0.00014 -0.00466 -0.00480 2.08218 R12 2.08701 -0.00970 -0.00014 -0.00467 -0.00481 2.08220 A1 2.17899 -0.01681 -0.00045 -0.02690 -0.02753 2.15146 A2 1.86194 0.00391 0.00363 -0.02402 -0.02134 1.84061 A3 1.86194 0.00391 0.00363 -0.02404 -0.02136 1.84058 A4 1.66943 0.01672 0.00172 0.04426 0.04579 1.71522 A5 1.83040 0.00097 0.00076 0.02087 0.02141 1.85181 A6 1.94590 0.00266 -0.00047 -0.02368 -0.02411 1.92179 A7 1.95138 -0.00361 -0.00020 -0.00950 -0.01044 1.94094 A8 1.95330 -0.00417 -0.00038 -0.00210 -0.00231 1.95100 A9 2.06780 -0.00697 -0.00089 -0.01661 -0.01753 2.05027 A10 1.83038 0.00098 0.00076 0.02090 0.02144 1.85182 A11 1.66927 0.01672 0.00172 0.04430 0.04584 1.71511 A12 1.94607 0.00265 -0.00047 -0.02374 -0.02416 1.92191 A13 1.95100 -0.00359 -0.00020 -0.00946 -0.01039 1.94060 A14 2.06777 -0.00697 -0.00089 -0.01659 -0.01751 2.05026 A15 1.95368 -0.00419 -0.00038 -0.00216 -0.00237 1.95130 A16 1.91512 0.00506 0.00058 -0.04916 -0.04826 1.86686 A17 1.74883 0.01021 0.00071 0.05245 0.05270 1.80153 A18 1.74865 0.01023 0.00071 0.05245 0.05271 1.80135 A19 2.05599 -0.00900 -0.00089 -0.01440 -0.01492 2.04108 A20 2.05585 -0.00899 -0.00089 -0.01438 -0.01490 2.04096 A21 1.88879 -0.00059 0.00030 -0.00655 -0.00820 1.88059 D1 2.74140 -0.00067 0.00387 -0.00126 0.00237 2.74378 D2 -1.54579 0.00136 0.00449 0.00834 0.01334 -1.53245 D3 0.71271 -0.00498 0.00360 -0.01329 -0.00943 0.70329 D4 0.55951 0.00372 -0.00658 0.08293 0.07575 0.63525 D5 2.55550 0.00575 -0.00596 0.09252 0.08671 2.64221 D6 -1.46918 -0.00059 -0.00685 0.07089 0.06395 -1.40523 D7 1.54398 -0.00136 -0.00449 -0.00815 -0.01315 1.53083 D8 -2.74367 0.00068 -0.00387 0.00150 -0.00213 -2.74581 D9 -0.71459 0.00497 -0.00361 0.01347 0.00960 -0.70498 D10 -2.55730 -0.00575 0.00596 -0.09232 -0.08652 -2.64382 D11 -0.56177 -0.00371 0.00658 -0.08268 -0.07550 -0.63727 D12 1.46731 0.00059 0.00685 -0.07070 -0.06376 1.40355 D13 1.18223 -0.00785 0.00345 -0.03478 -0.03149 1.15073 D14 -2.92616 -0.01021 0.00310 -0.04504 -0.04317 -2.96932 D15 -0.99232 -0.00550 0.00381 -0.02456 -0.01985 -1.01217 D16 -1.18161 0.00786 -0.00345 0.03465 0.03137 -1.15024 D17 0.99319 0.00549 -0.00380 0.02440 0.01970 1.01289 D18 2.92703 0.01021 -0.00309 0.04488 0.04301 2.97004 Item Value Threshold Converged? Maximum Force 0.022757 0.000450 NO RMS Force 0.008653 0.000300 NO Maximum Displacement 0.131683 0.001800 NO RMS Displacement 0.058786 0.001200 NO Predicted change in Energy=-2.953297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.539408 0.229538 -0.573606 2 6 0 1.283434 -0.148026 -0.032246 3 1 0 1.266304 -1.242928 -0.169402 4 1 0 1.928347 0.335266 -0.776937 5 1 0 1.429400 0.128054 1.018348 6 6 0 -1.502735 1.821060 -0.028367 7 1 0 -1.262474 2.591795 -0.771556 8 1 0 -2.529330 1.440233 -0.166247 9 1 0 -1.290691 2.048538 1.022596 10 6 0 -1.601105 -1.273955 0.086315 11 1 0 -1.569917 -1.231526 1.177717 12 1 0 -2.581749 -1.118918 -0.391554 13 1 0 -1.127933 -2.145959 -0.393060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.938654 0.000000 3 H 2.364769 1.103592 0.000000 4 H 2.478374 1.097292 1.816066 0.000000 5 H 2.533934 1.096026 1.821247 1.874816 0.000000 6 C 1.938615 3.411752 4.132250 3.813170 3.543910 7 H 2.478360 3.812460 4.632754 3.908106 4.064476 8 H 2.364637 4.132516 4.648246 4.633009 4.335507 9 H 2.533978 3.544531 4.335069 4.066426 3.329740 10 C 1.955296 3.098763 2.878956 3.973893 3.466738 11 H 2.502756 3.283229 3.139906 4.302715 3.296931 12 H 2.454105 4.001421 3.856454 4.754380 4.430810 13 H 2.453964 3.152239 2.568630 3.955336 3.701778 6 7 8 9 10 6 C 0.000000 7 H 1.097310 0.000000 8 H 1.103601 1.815879 0.000000 9 H 1.096008 1.874809 1.821431 0.000000 10 C 3.098700 3.974247 2.879618 3.465824 0.000000 11 H 3.282900 4.302555 3.140861 3.295580 1.092672 12 H 3.152720 3.956549 2.569584 3.701273 1.101843 13 H 4.001339 4.754753 3.856958 4.429940 1.101854 11 12 13 11 H 0.000000 12 H 1.870587 0.000000 13 H 1.870529 1.779999 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000009 -0.108317 -0.370532 2 6 0 -1.705910 -0.816818 0.217892 3 1 0 -2.323982 0.076991 0.025519 4 1 0 -1.954483 -1.628472 -0.477434 5 1 0 -1.664604 -1.060647 1.285654 6 6 0 1.705842 -0.816861 0.217964 7 1 0 1.953623 -1.629654 -0.476342 8 1 0 2.324263 0.076270 0.023524 9 1 0 1.665135 -1.059110 1.286089 10 6 0 0.000057 1.769698 0.173752 11 1 0 0.000293 1.784964 1.266318 12 1 0 0.889840 2.178451 -0.331484 13 1 0 -0.890158 2.178161 -0.330984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8890623 4.7204189 2.9733422 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.7357501705 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.02D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001013 0.000005 0.000019 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.654783189 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.008473893 -0.011962167 -0.009511310 2 6 -0.028760550 -0.000789564 0.002737795 3 1 0.004885766 0.007745907 0.001901067 4 1 -0.003798655 0.000959189 0.007266561 5 1 0.004015734 0.000611234 -0.006555467 6 6 0.008856595 -0.027355575 0.002605080 7 1 0.002182617 -0.003276618 0.007269272 8 1 0.005677325 0.007173501 0.001942392 9 1 -0.000772602 0.003997025 -0.006535719 10 6 0.017235829 0.024376321 -0.015954106 11 1 -0.004591918 -0.006484923 -0.004021647 12 1 0.004507226 0.000575943 0.009424767 13 1 -0.000963474 0.004429727 0.009431316 ------------------------------------------------------------------- Cartesian Forces: Max 0.028760550 RMS 0.009933770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026775543 RMS 0.008265808 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.15D-03 DEPred=-2.95D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 3.4974D+00 7.3817D-01 Trust test= 1.41D+00 RLast= 2.46D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.00635 0.00635 0.00953 0.07262 Eigenvalues --- 0.07547 0.08051 0.08244 0.08781 0.08836 Eigenvalues --- 0.12405 0.15441 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.17045 0.19058 Eigenvalues --- 0.20276 0.27713 0.27758 0.37110 0.37125 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.40417 0.93292 RFO step: Lambda=-6.34023725D-03 EMin= 5.41312191D-03 Quartic linear search produced a step of 1.07155. Iteration 1 RMS(Cart)= 0.11477980 RMS(Int)= 0.00912893 Iteration 2 RMS(Cart)= 0.01260594 RMS(Int)= 0.00313207 Iteration 3 RMS(Cart)= 0.00004397 RMS(Int)= 0.00313192 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00313192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66352 -0.02241 0.02552 -0.00359 0.02194 3.68546 R2 3.66345 -0.02241 0.02551 -0.00359 0.02193 3.68538 R3 3.69497 -0.02678 0.01949 -0.00833 0.01116 3.70613 R4 2.08549 -0.00800 -0.00925 -0.00329 -0.01254 2.07294 R5 2.07358 -0.00674 -0.00198 -0.00055 -0.00253 2.07105 R6 2.07119 -0.00559 -0.00587 0.00005 -0.00582 2.06537 R7 2.07361 -0.00675 -0.00199 -0.00056 -0.00255 2.07107 R8 2.08550 -0.00800 -0.00924 -0.00329 -0.01253 2.07297 R9 2.07116 -0.00559 -0.00586 0.00005 -0.00581 2.06535 R10 2.06485 -0.00440 -0.00458 0.00046 -0.00413 2.06073 R11 2.08218 -0.00802 -0.00514 -0.00232 -0.00746 2.07472 R12 2.08220 -0.00802 -0.00515 -0.00232 -0.00748 2.07473 A1 2.15146 -0.01683 -0.02950 -0.06792 -0.10557 2.04589 A2 1.84061 0.00335 -0.02287 -0.02700 -0.06235 1.77826 A3 1.84058 0.00335 -0.02289 -0.02703 -0.06240 1.77818 A4 1.71522 0.00883 0.04907 -0.01405 0.03464 1.74986 A5 1.85181 -0.00279 0.02295 -0.00102 0.02135 1.87316 A6 1.92179 0.00485 -0.02584 -0.01366 -0.03942 1.88237 A7 1.94094 -0.00075 -0.01118 0.01523 0.00256 1.94350 A8 1.95100 -0.00220 -0.00247 0.01609 0.01414 1.96514 A9 2.05027 -0.00523 -0.01878 -0.00607 -0.02505 2.02522 A10 1.85182 -0.00278 0.02297 -0.00101 0.02138 1.87320 A11 1.71511 0.00882 0.04911 -0.01399 0.03474 1.74985 A12 1.92191 0.00485 -0.02589 -0.01369 -0.03951 1.88240 A13 1.94060 -0.00073 -0.01114 0.01530 0.00267 1.94327 A14 2.05026 -0.00522 -0.01876 -0.00606 -0.02503 2.02524 A15 1.95130 -0.00221 -0.00254 0.01601 0.01399 1.96529 A16 1.86686 0.00999 -0.05171 -0.01698 -0.06787 1.79899 A17 1.80153 0.00215 0.05647 -0.00209 0.05286 1.85439 A18 1.80135 0.00217 0.05648 -0.00210 0.05286 1.85422 A19 2.04108 -0.00709 -0.01598 -0.00470 -0.01973 2.02134 A20 2.04096 -0.00709 -0.01596 -0.00468 -0.01969 2.02126 A21 1.88059 0.00260 -0.00879 0.02864 0.01517 1.89576 D1 2.74378 -0.00089 0.00254 -0.01724 -0.01351 2.73027 D2 -1.53245 0.00089 0.01429 -0.00649 0.01049 -1.52196 D3 0.70329 -0.00440 -0.01010 -0.02370 -0.03139 0.67190 D4 0.63525 0.00333 0.08117 0.09393 0.17209 0.80735 D5 2.64221 0.00511 0.09292 0.10468 0.19609 2.83830 D6 -1.40523 -0.00018 0.06853 0.08747 0.15421 -1.25102 D7 1.53083 -0.00090 -0.01409 0.00664 -0.01015 1.52068 D8 -2.74581 0.00090 -0.00229 0.01749 0.01402 -2.73179 D9 -0.70498 0.00439 0.01029 0.02387 0.03175 -0.67323 D10 -2.64382 -0.00511 -0.09271 -0.10451 -0.19572 -2.83954 D11 -0.63727 -0.00332 -0.08090 -0.09366 -0.17155 -0.80882 D12 1.40355 0.00017 -0.06833 -0.08728 -0.15382 1.24973 D13 1.15073 -0.00809 -0.03375 -0.05780 -0.09064 1.06010 D14 -2.96932 -0.01026 -0.04625 -0.07262 -0.12044 -3.08976 D15 -1.01217 -0.00593 -0.02127 -0.04301 -0.06090 -1.07307 D16 -1.15024 0.00809 0.03362 0.05768 0.09039 -1.05985 D17 1.01289 0.00592 0.02111 0.04286 0.06059 1.07348 D18 2.97004 0.01025 0.04609 0.07247 0.12013 3.09017 Item Value Threshold Converged? Maximum Force 0.026776 0.000450 NO RMS Force 0.008266 0.000300 NO Maximum Displacement 0.348222 0.001800 NO RMS Displacement 0.118322 0.001200 NO Predicted change in Energy=-5.051536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.558409 0.202868 -0.732266 2 6 0 1.236127 -0.143809 -0.051840 3 1 0 1.308080 -1.223517 -0.231737 4 1 0 1.937738 0.413537 -0.682889 5 1 0 1.245128 0.106136 1.012105 6 6 0 -1.482989 1.777853 -0.048217 7 1 0 -1.191934 2.626347 -0.677881 8 1 0 -2.525052 1.486164 -0.228117 9 1 0 -1.249613 1.867670 1.015726 10 6 0 -1.587596 -1.254791 0.081562 11 1 0 -1.461901 -1.078710 1.150376 12 1 0 -2.611977 -1.158748 -0.301572 13 1 0 -1.155460 -2.187828 -0.303251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.950262 0.000000 3 H 2.401850 1.096955 0.000000 4 H 2.505507 1.095954 1.811064 0.000000 5 H 2.510963 1.092946 1.821835 1.856666 0.000000 6 C 1.950218 3.329623 4.102678 3.737050 3.370689 7 H 2.505506 3.736464 4.612002 3.832936 3.891887 8 H 2.401812 4.102969 4.694176 4.612358 4.202010 9 H 2.510937 3.371149 4.201594 3.893456 3.053973 10 C 1.961202 3.037348 2.912743 3.974378 3.277554 11 H 2.450118 3.098179 3.099032 4.140676 2.958206 12 H 2.501328 3.987527 3.921214 4.828808 4.266491 13 H 2.501190 3.156090 2.646514 4.059444 3.571449 6 7 8 9 10 6 C 0.000000 7 H 1.095961 0.000000 8 H 1.096969 1.810942 0.000000 9 H 1.092934 1.856669 1.821932 0.000000 10 C 3.037221 3.974485 2.913341 3.276683 0.000000 11 H 3.097905 4.140392 3.099856 2.957085 1.090489 12 H 3.156332 4.060182 2.647360 3.570787 1.097895 13 H 3.987347 4.828866 3.921689 4.265633 1.097898 11 12 13 11 H 0.000000 12 H 1.853978 0.000000 13 H 1.853936 1.783382 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000016 -0.102070 -0.468375 2 6 0 -1.664939 -0.801082 0.268467 3 1 0 -2.346944 0.023367 0.026678 4 1 0 -1.917020 -1.706101 -0.295900 5 1 0 -1.526904 -0.929883 1.344984 6 6 0 1.664684 -0.801453 0.268501 7 1 0 1.915916 -1.707279 -0.294965 8 1 0 2.347231 0.022147 0.025286 9 1 0 1.527069 -0.928933 1.345217 10 6 0 0.000272 1.738412 0.209074 11 1 0 0.000385 1.602995 1.291122 12 1 0 0.891898 2.220782 -0.212466 13 1 0 -0.891484 2.220775 -0.212206 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8162834 4.7643905 3.0915336 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 176.0628500826 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 8.55D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002014 0.000007 0.000054 Ang= 0.23 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.661566089 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007751483 -0.010959219 0.002173683 2 6 -0.029816326 0.004480974 -0.002650572 3 1 0.002567275 0.004187135 0.001882799 4 1 -0.004774868 0.000505502 0.004700430 5 1 0.005251390 -0.000110507 -0.003317123 6 6 0.014163535 -0.026588033 -0.002751008 7 1 0.002079160 -0.004340872 0.004697093 8 1 0.003100609 0.003800661 0.001903021 9 1 -0.001860858 0.004919394 -0.003299843 10 6 0.016770768 0.023722834 -0.013584112 11 1 -0.006086520 -0.008607859 -0.000184940 12 1 0.004475659 0.003584876 0.005212514 13 1 0.001881657 0.005405114 0.005218056 ------------------------------------------------------------------- Cartesian Forces: Max 0.029816326 RMS 0.009471648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028246713 RMS 0.008283630 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.78D-03 DEPred=-5.05D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 3.4974D+00 1.5828D+00 Trust test= 1.34D+00 RLast= 5.28D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.00635 0.00635 0.01212 0.05313 Eigenvalues --- 0.07751 0.08033 0.08305 0.08641 0.08670 Eigenvalues --- 0.10064 0.14588 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16129 0.16965 0.17015 Eigenvalues --- 0.19899 0.27750 0.27758 0.36967 0.37167 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.42742 0.63034 RFO step: Lambda=-8.58746511D-03 EMin= 5.31073273D-03 Quartic linear search produced a step of 0.82822. Iteration 1 RMS(Cart)= 0.13455283 RMS(Int)= 0.00954507 Iteration 2 RMS(Cart)= 0.01122966 RMS(Int)= 0.00399884 Iteration 3 RMS(Cart)= 0.00004315 RMS(Int)= 0.00399860 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00399860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68546 -0.02603 0.01817 -0.07385 -0.05568 3.62978 R2 3.68538 -0.02603 0.01816 -0.07382 -0.05566 3.62972 R3 3.70613 -0.02825 0.00924 -0.07999 -0.07074 3.63539 R4 2.07294 -0.00426 -0.01039 -0.00312 -0.01351 2.05943 R5 2.07105 -0.00551 -0.00209 -0.00009 -0.00219 2.06887 R6 2.06537 -0.00321 -0.00482 0.00236 -0.00246 2.06291 R7 2.07107 -0.00551 -0.00211 -0.00010 -0.00221 2.06885 R8 2.07297 -0.00427 -0.01038 -0.00314 -0.01352 2.05945 R9 2.06535 -0.00320 -0.00481 0.00238 -0.00244 2.06291 R10 2.06073 -0.00227 -0.00342 0.00448 0.00106 2.06179 R11 2.07472 -0.00568 -0.00618 -0.00297 -0.00915 2.06557 R12 2.07473 -0.00568 -0.00619 -0.00298 -0.00917 2.06556 A1 2.04589 -0.01400 -0.08744 -0.06646 -0.16154 1.88434 A2 1.77826 0.00186 -0.05164 0.04679 -0.02050 1.75776 A3 1.77818 0.00187 -0.05168 0.04682 -0.02051 1.75767 A4 1.74986 0.00542 0.02869 0.04635 0.07385 1.82371 A5 1.87316 -0.00465 0.01768 0.02404 0.04023 1.91339 A6 1.88237 0.00729 -0.03265 -0.01905 -0.05140 1.83097 A7 1.94350 0.00007 0.00212 -0.00361 -0.00483 1.93866 A8 1.96514 -0.00242 0.01171 -0.00876 0.00392 1.96906 A9 2.02522 -0.00405 -0.02075 -0.02668 -0.04759 1.97763 A10 1.87320 -0.00465 0.01770 0.02394 0.04015 1.91335 A11 1.74985 0.00541 0.02877 0.04643 0.07402 1.82386 A12 1.88240 0.00729 -0.03272 -0.01902 -0.05145 1.83095 A13 1.94327 0.00008 0.00221 -0.00353 -0.00467 1.93860 A14 2.02524 -0.00405 -0.02073 -0.02668 -0.04758 1.97766 A15 1.96529 -0.00243 0.01158 -0.00885 0.00371 1.96901 A16 1.79899 0.01599 -0.05621 0.02373 -0.03178 1.76721 A17 1.85439 -0.00354 0.04378 0.01128 0.05262 1.90701 A18 1.85422 -0.00351 0.04378 0.01130 0.05265 1.90687 A19 2.02134 -0.00606 -0.01634 -0.02681 -0.04238 1.97896 A20 2.02126 -0.00606 -0.01631 -0.02679 -0.04232 1.97894 A21 1.89576 0.00401 0.01256 0.01484 0.02193 1.91769 D1 2.73027 -0.00007 -0.01119 0.03302 0.02340 2.75366 D2 -1.52196 0.00072 0.00869 0.05789 0.07136 -1.45060 D3 0.67190 -0.00261 -0.02600 0.02860 0.00654 0.67843 D4 0.80735 0.00230 0.14253 -0.02487 0.11238 0.91973 D5 2.83830 0.00309 0.16241 0.00001 0.16034 2.99865 D6 -1.25102 -0.00023 0.12772 -0.02928 0.09552 -1.15550 D7 1.52068 -0.00072 -0.00840 -0.05781 -0.07100 1.44968 D8 -2.73179 0.00008 0.01161 -0.03285 -0.02280 -2.75459 D9 -0.67323 0.00260 0.02630 -0.02848 -0.00612 -0.67936 D10 -2.83954 -0.00310 -0.16210 0.00005 -0.15997 -2.99951 D11 -0.80882 -0.00230 -0.14208 0.02502 -0.11177 -0.92060 D12 1.24973 0.00023 -0.12740 0.02939 -0.09509 1.15464 D13 1.06010 -0.00692 -0.07507 -0.01860 -0.09309 0.96701 D14 -3.08976 -0.00758 -0.09975 -0.03229 -0.13404 3.05938 D15 -1.07307 -0.00626 -0.05044 -0.00494 -0.05222 -1.12528 D16 -1.05985 0.00692 0.07486 0.01861 0.09290 -0.96695 D17 1.07348 0.00626 0.05018 0.00492 0.05195 1.12542 D18 3.09017 0.00757 0.09949 0.03227 0.13377 -3.05924 Item Value Threshold Converged? Maximum Force 0.028247 0.000450 NO RMS Force 0.008284 0.000300 NO Maximum Displacement 0.443146 0.001800 NO RMS Displacement 0.137928 0.001200 NO Predicted change in Energy=-7.197685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.608922 0.131535 -0.852409 2 6 0 1.133794 -0.095869 -0.077367 3 1 0 1.360580 -1.152045 -0.221371 4 1 0 1.855706 0.537122 -0.603433 5 1 0 1.010626 0.171188 0.973917 6 6 0 -1.403676 1.697421 -0.074140 7 1 0 -1.048120 2.589894 -0.599150 8 1 0 -2.475202 1.559415 -0.217272 9 1 0 -1.109826 1.668669 0.976819 10 6 0 -1.587323 -1.254341 0.054758 11 1 0 -1.403607 -0.996198 1.098789 12 1 0 -2.641614 -1.195484 -0.227674 13 1 0 -1.180272 -2.228135 -0.229468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.920797 0.000000 3 H 2.434075 1.089806 0.000000 4 H 2.510155 1.094797 1.801224 0.000000 5 H 2.441306 1.091645 1.817176 1.826500 0.000000 6 C 1.920764 3.107194 3.972687 3.500002 3.042477 7 H 2.510093 3.499476 4.466169 3.556135 3.544448 8 H 2.434182 3.972958 4.697367 4.466651 3.936636 9 H 2.441262 3.042816 3.936367 3.545697 2.595914 10 C 1.923766 2.960405 2.962574 3.936624 3.102632 11 H 2.389661 2.938085 3.067220 3.983937 2.684568 12 H 2.506614 3.935156 4.002435 4.834150 4.080499 13 H 2.506499 3.150333 2.759341 4.123550 3.464812 6 7 8 9 10 6 C 0.000000 7 H 1.094789 0.000000 8 H 1.089817 1.801189 0.000000 9 H 1.091646 1.826511 1.817152 0.000000 10 C 2.960277 3.936557 2.963031 3.101965 0.000000 11 H 2.937915 3.983645 3.067815 2.683784 1.091050 12 H 3.150391 4.123871 2.759941 3.464181 1.093051 13 H 3.934975 4.833998 4.002815 4.079849 1.093046 11 12 13 11 H 0.000000 12 H 1.825344 0.000000 13 H 1.825326 1.789383 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000033 -0.049990 -0.541739 2 6 0 -1.553880 -0.816726 0.287198 3 1 0 -2.348575 -0.095854 0.096202 4 1 0 -1.778945 -1.782803 -0.176074 5 1 0 -1.298090 -0.894345 1.345610 6 6 0 1.553314 -0.817680 0.287176 7 1 0 1.777189 -1.784320 -0.175480 8 1 0 2.348791 -0.097855 0.095425 9 1 0 1.297824 -0.894239 1.345739 10 6 0 0.000612 1.702461 0.251855 11 1 0 0.000582 1.454992 1.314470 12 1 0 0.895431 2.242739 -0.067767 13 1 0 -0.893952 2.243200 -0.067685 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7018706 5.1643681 3.3329235 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.0886826489 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 6.27D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010736 0.000006 0.000097 Ang= -1.23 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.670671237 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003472289 -0.004896022 0.002214242 2 6 -0.025469090 0.007197741 -0.001581719 3 1 0.000326834 -0.000205912 0.000568573 4 1 -0.005848742 0.000165425 0.000398909 5 1 0.006718416 -0.001852949 -0.000016770 6 6 0.015276897 -0.021596113 -0.001632491 7 1 0.002107575 -0.005451186 0.000390854 8 1 -0.000293866 0.000225582 0.000562935 9 1 -0.003982319 0.005719693 -0.000004556 10 6 0.014944657 0.021130613 -0.002262096 11 1 -0.006462579 -0.009147588 0.002344030 12 1 0.002856041 0.004518201 -0.000492824 13 1 0.003298465 0.004192515 -0.000489089 ------------------------------------------------------------------- Cartesian Forces: Max 0.025469090 RMS 0.007968755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022905628 RMS 0.007456627 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.11D-03 DEPred=-7.20D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 3.4974D+00 1.4630D+00 Trust test= 1.27D+00 RLast= 4.88D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.00635 0.00635 0.01201 0.05628 Eigenvalues --- 0.07775 0.07791 0.08300 0.08337 0.08389 Eigenvalues --- 0.09229 0.14457 0.14645 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16132 0.17065 Eigenvalues --- 0.19789 0.27751 0.27758 0.35778 0.37220 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.39995 0.46409 RFO step: Lambda=-7.90704266D-03 EMin= 5.43692186D-03 Quartic linear search produced a step of 0.58666. Iteration 1 RMS(Cart)= 0.10100105 RMS(Int)= 0.00401457 Iteration 2 RMS(Cart)= 0.00461523 RMS(Int)= 0.00189733 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00189732 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00189732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62978 -0.02291 -0.03267 -0.05347 -0.08614 3.54364 R2 3.62972 -0.02290 -0.03265 -0.05346 -0.08611 3.54361 R3 3.63539 -0.02277 -0.04150 -0.05111 -0.09262 3.54278 R4 2.05943 0.00019 -0.00793 0.00475 -0.00318 2.05626 R5 2.06887 -0.00395 -0.00128 -0.00221 -0.00349 2.06538 R6 2.06291 -0.00123 -0.00144 0.00169 0.00025 2.06316 R7 2.06885 -0.00395 -0.00130 -0.00219 -0.00349 2.06536 R8 2.05945 0.00019 -0.00793 0.00474 -0.00319 2.05627 R9 2.06291 -0.00123 -0.00143 0.00169 0.00026 2.06317 R10 2.06179 -0.00101 0.00062 0.00170 0.00232 2.06410 R11 2.06557 -0.00238 -0.00537 0.00095 -0.00442 2.06115 R12 2.06556 -0.00238 -0.00538 0.00096 -0.00442 2.06114 A1 1.88434 -0.00711 -0.09477 -0.03426 -0.13084 1.75350 A2 1.75776 0.00008 -0.01203 -0.00249 -0.02184 1.73592 A3 1.75767 0.00009 -0.01203 -0.00242 -0.02179 1.73589 A4 1.82371 0.00063 0.04333 0.00814 0.05036 1.87407 A5 1.91339 -0.00863 0.02360 -0.02208 0.00056 1.91395 A6 1.83097 0.01189 -0.03015 0.04200 0.01169 1.84266 A7 1.93866 0.00173 -0.00284 -0.00869 -0.01352 1.92514 A8 1.96906 -0.00315 0.00230 -0.01375 -0.01174 1.95732 A9 1.97763 -0.00205 -0.02792 -0.00246 -0.03043 1.94720 A10 1.91335 -0.00861 0.02356 -0.02205 0.00054 1.91389 A11 1.82386 0.00060 0.04342 0.00805 0.05037 1.87423 A12 1.83095 0.01189 -0.03018 0.04202 0.01168 1.84263 A13 1.93860 0.00173 -0.00274 -0.00871 -0.01344 1.92516 A14 1.97766 -0.00206 -0.02791 -0.00247 -0.03044 1.94722 A15 1.96901 -0.00315 0.00218 -0.01368 -0.01179 1.95721 A16 1.76721 0.01974 -0.01864 0.07294 0.05418 1.82138 A17 1.90701 -0.00818 0.03087 -0.02608 0.00372 1.91073 A18 1.90687 -0.00816 0.03089 -0.02602 0.00379 1.91066 A19 1.97896 -0.00415 -0.02486 -0.00520 -0.03019 1.94877 A20 1.97894 -0.00415 -0.02483 -0.00521 -0.03017 1.94877 A21 1.91769 0.00495 0.01286 -0.00775 0.00309 1.92078 D1 2.75366 0.00079 0.01373 0.00708 0.02208 2.77575 D2 -1.45060 -0.00111 0.04186 -0.00952 0.03512 -1.41548 D3 0.67843 -0.00120 0.00383 0.00034 0.00605 0.68448 D4 0.91973 0.00268 0.06593 0.02039 0.08365 1.00337 D5 2.99865 0.00078 0.09407 0.00378 0.09668 3.09533 D6 -1.15550 0.00069 0.05604 0.01365 0.06761 -1.08790 D7 1.44968 0.00112 -0.04165 0.00955 -0.03489 1.41479 D8 -2.75459 -0.00078 -0.01338 -0.00712 -0.02177 -2.77636 D9 -0.67936 0.00121 -0.00359 -0.00033 -0.00579 -0.68515 D10 -2.99951 -0.00078 -0.09385 -0.00380 -0.09648 -3.09599 D11 -0.92060 -0.00268 -0.06557 -0.02047 -0.08336 -1.00396 D12 1.15464 -0.00069 -0.05579 -0.01368 -0.06739 1.08725 D13 0.96701 -0.00373 -0.05461 -0.01873 -0.07355 0.89346 D14 3.05938 -0.00178 -0.07864 0.00184 -0.07777 2.98161 D15 -1.12528 -0.00568 -0.03063 -0.03930 -0.06938 -1.19466 D16 -0.96695 0.00373 0.05450 0.01873 0.07344 -0.89351 D17 1.12542 0.00567 0.03048 0.03930 0.06922 1.19464 D18 -3.05924 0.00178 0.07848 -0.00184 0.07761 -2.98163 Item Value Threshold Converged? Maximum Force 0.022906 0.000450 NO RMS Force 0.007457 0.000300 NO Maximum Displacement 0.286898 0.001800 NO RMS Displacement 0.103504 0.001200 NO Predicted change in Energy=-6.083073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.647191 0.077503 -0.922967 2 6 0 1.028437 -0.050500 -0.090915 3 1 0 1.366796 -1.079103 -0.198183 4 1 0 1.731936 0.632452 -0.573828 5 1 0 0.858805 0.220210 0.953078 6 6 0 -1.325764 1.613318 -0.087997 7 1 0 -0.917022 2.504948 -0.570123 8 1 0 -2.408462 1.589534 -0.193960 9 1 0 -1.012806 1.542177 0.955550 10 6 0 -1.572995 -1.234085 0.045193 11 1 0 -1.390586 -0.977869 1.091208 12 1 0 -2.634370 -1.186887 -0.201599 13 1 0 -1.174636 -2.218526 -0.203457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.875214 0.000000 3 H 2.432940 1.088125 0.000000 4 H 2.467815 1.092950 1.789932 0.000000 5 H 2.409966 1.091778 1.808777 1.806583 0.000000 6 C 1.875197 2.882805 3.809351 3.247716 2.792299 7 H 2.467751 3.247271 4.266097 3.243953 3.270127 8 H 2.433056 3.809542 4.623226 4.266521 3.723679 9 H 2.409932 2.792559 3.723536 3.271117 2.291405 10 C 1.874756 2.861267 2.953917 3.845740 2.975379 11 H 2.392352 2.847649 3.045642 3.887881 2.552300 12 H 2.463318 3.836637 4.002620 4.744805 3.938969 13 H 2.463259 3.092981 2.785173 4.088204 3.379333 6 7 8 9 10 6 C 0.000000 7 H 1.092940 0.000000 8 H 1.088131 1.789937 0.000000 9 H 1.091785 1.806593 1.808721 0.000000 10 C 2.861218 3.845683 2.954323 2.974928 0.000000 11 H 2.847627 3.887711 3.046193 2.551814 1.092276 12 H 3.092977 4.088366 2.785607 3.378795 1.090712 13 H 3.836561 4.744683 4.002966 3.938575 1.090706 11 12 13 11 H 0.000000 12 H 1.806112 0.000000 13 H 1.806107 1.787486 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000015 -0.007032 -0.586045 2 6 0 -1.442175 -0.819562 0.295090 3 1 0 -2.311669 -0.181123 0.152293 4 1 0 -1.623920 -1.808986 -0.132166 5 1 0 -1.146398 -0.883575 1.344089 6 6 0 1.440630 -0.822237 0.295060 7 1 0 1.620032 -1.812266 -0.131762 8 1 0 2.311554 -0.185841 0.151814 9 1 0 1.145006 -0.885053 1.344181 10 6 0 0.001569 1.650746 0.289444 11 1 0 0.001316 1.396103 1.351623 12 1 0 0.895832 2.208966 0.009560 13 1 0 -0.891653 2.210605 0.009531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7194843 5.6391119 3.6325222 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.1778005796 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.69D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009611 0.000012 0.000303 Ang= -1.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.678055663 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000058803 -0.000087191 0.010202836 2 6 -0.013041646 0.003834210 -0.002743858 3 1 0.000082351 -0.001590179 -0.000379723 4 1 -0.003713479 0.000081532 -0.001118671 5 1 0.004887720 -0.002089057 0.000369727 6 6 0.007959840 -0.011010316 -0.002754755 7 1 0.001312973 -0.003463809 -0.001124555 8 1 -0.001522603 -0.000460601 -0.000390025 9 1 -0.003593215 0.003914157 0.000375041 10 6 0.008311220 0.011752213 0.000528750 11 1 -0.003799304 -0.005377895 0.001043486 12 1 0.000872520 0.002757592 -0.002004433 13 1 0.002302427 0.001739344 -0.002003819 ------------------------------------------------------------------- Cartesian Forces: Max 0.013041646 RMS 0.004688773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012655900 RMS 0.004521914 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.38D-03 DEPred=-6.08D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 3.4974D+00 1.0895D+00 Trust test= 1.21D+00 RLast= 3.63D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00635 0.00635 0.01487 0.07096 Eigenvalues --- 0.07657 0.07670 0.07995 0.08021 0.08030 Eigenvalues --- 0.08842 0.12835 0.13752 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16126 0.16869 Eigenvalues --- 0.18213 0.23713 0.27758 0.27794 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37243 0.37295 0.45683 RFO step: Lambda=-8.63519003D-03 EMin= 5.66504547D-03 Quartic linear search produced a step of 0.29829. Iteration 1 RMS(Cart)= 0.09863391 RMS(Int)= 0.00798835 Iteration 2 RMS(Cart)= 0.01124626 RMS(Int)= 0.00261904 Iteration 3 RMS(Cart)= 0.00002357 RMS(Int)= 0.00261891 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00261891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.54364 -0.01227 -0.02569 -0.12317 -0.14886 3.39478 R2 3.54361 -0.01227 -0.02569 -0.12312 -0.14880 3.39480 R3 3.54278 -0.01266 -0.02763 -0.13386 -0.16149 3.38129 R4 2.05626 0.00157 -0.00095 0.00779 0.00684 2.06310 R5 2.06538 -0.00184 -0.00104 0.00484 0.00380 2.06918 R6 2.06316 -0.00092 0.00008 0.00615 0.00622 2.06938 R7 2.06536 -0.00184 -0.00104 0.00485 0.00381 2.06916 R8 2.05627 0.00156 -0.00095 0.00778 0.00683 2.06310 R9 2.06317 -0.00093 0.00008 0.00615 0.00622 2.06940 R10 2.06410 -0.00089 0.00069 0.00737 0.00806 2.07216 R11 2.06115 -0.00028 -0.00132 0.00571 0.00439 2.06554 R12 2.06114 -0.00027 -0.00132 0.00571 0.00440 2.06553 A1 1.75350 0.00231 -0.03903 0.07835 0.02651 1.78001 A2 1.73592 0.00087 -0.00651 0.13039 0.11662 1.85254 A3 1.73589 0.00087 -0.00650 0.13043 0.11668 1.85257 A4 1.87407 -0.00121 0.01502 0.04122 0.05545 1.92952 A5 1.91395 -0.00652 0.00017 -0.00667 -0.00666 1.90729 A6 1.84266 0.00914 0.00349 0.02887 0.03167 1.87433 A7 1.92514 0.00167 -0.00403 -0.01364 -0.01797 1.90717 A8 1.95732 -0.00243 -0.00350 -0.02914 -0.03398 1.92334 A9 1.94720 -0.00063 -0.00908 -0.01611 -0.02520 1.92200 A10 1.91389 -0.00650 0.00016 -0.00678 -0.00677 1.90713 A11 1.87423 -0.00123 0.01502 0.04117 0.05540 1.92963 A12 1.84263 0.00915 0.00348 0.02898 0.03177 1.87441 A13 1.92516 0.00168 -0.00401 -0.01362 -0.01793 1.90723 A14 1.94722 -0.00064 -0.00908 -0.01612 -0.02520 1.92201 A15 1.95721 -0.00242 -0.00352 -0.02910 -0.03396 1.92325 A16 1.82138 0.01217 0.01616 0.08052 0.09644 1.91782 A17 1.91073 -0.00621 0.00111 -0.01840 -0.01757 1.89315 A18 1.91066 -0.00620 0.00113 -0.01838 -0.01753 1.89312 A19 1.94877 -0.00155 -0.00901 -0.02152 -0.03078 1.91800 A20 1.94877 -0.00155 -0.00900 -0.02152 -0.03077 1.91800 A21 1.92078 0.00330 0.00092 0.00203 0.00263 1.92341 D1 2.77575 0.00252 0.00659 0.10097 0.10876 2.88451 D2 -1.41548 0.00013 0.01048 0.10517 0.11653 -1.29895 D3 0.68448 0.00119 0.00180 0.09914 0.10117 0.78565 D4 1.00337 0.00094 0.02495 -0.07973 -0.05512 0.94826 D5 3.09533 -0.00144 0.02884 -0.07553 -0.04735 3.04798 D6 -1.08790 -0.00039 0.02017 -0.08156 -0.06271 -1.15061 D7 1.41479 -0.00013 -0.01041 -0.10511 -0.11640 1.29839 D8 -2.77636 -0.00252 -0.00649 -0.10097 -0.10868 -2.88503 D9 -0.68515 -0.00119 -0.00173 -0.09907 -0.10102 -0.78617 D10 -3.09599 0.00144 -0.02878 0.07555 0.04743 -3.04856 D11 -1.00396 -0.00095 -0.02487 0.07968 0.05516 -0.94880 D12 1.08725 0.00038 -0.02010 0.08159 0.06281 1.15006 D13 0.89346 0.00138 -0.02194 0.06757 0.04892 0.94238 D14 2.98161 0.00320 -0.02320 0.07775 0.05780 3.03941 D15 -1.19466 -0.00045 -0.02069 0.05739 0.04002 -1.15465 D16 -0.89351 -0.00138 0.02191 -0.06754 -0.04892 -0.94243 D17 1.19464 0.00045 0.02065 -0.05736 -0.04003 1.15461 D18 -2.98163 -0.00321 0.02315 -0.07772 -0.05782 -3.03945 Item Value Threshold Converged? Maximum Force 0.012656 0.000450 NO RMS Force 0.004522 0.000300 NO Maximum Displacement 0.309037 0.001800 NO RMS Displacement 0.097982 0.001200 NO Predicted change in Energy=-5.827788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.671157 0.043352 -0.767135 2 6 0 0.993900 -0.020614 -0.095800 3 1 0 1.411473 -1.023806 -0.201395 4 1 0 1.627730 0.693013 -0.632399 5 1 0 0.930822 0.253212 0.962604 6 6 0 -1.286077 1.590804 -0.092961 7 1 0 -0.825286 2.426981 -0.629061 8 1 0 -2.371224 1.650067 -0.197117 9 1 0 -1.005653 1.621322 0.965164 10 6 0 -1.588375 -1.255911 0.052758 11 1 0 -1.506049 -1.141405 1.140194 12 1 0 -2.636076 -1.184524 -0.250481 13 1 0 -1.171887 -2.219319 -0.252369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.796440 0.000000 3 H 2.407537 1.091747 0.000000 4 H 2.392716 1.094962 1.783255 0.000000 5 H 2.366933 1.095070 1.793514 1.795311 0.000000 6 C 1.796453 2.791948 3.758287 3.096335 2.796070 7 H 2.392594 3.095889 4.134480 3.003988 3.215989 8 H 2.407630 3.758391 4.632323 4.134859 3.768244 9 H 2.367010 2.796393 3.768297 3.216935 2.371006 10 C 1.789301 2.866387 3.019529 3.822443 3.074349 11 H 2.395537 3.005595 3.213351 4.040760 2.813331 12 H 2.373925 3.815146 4.051036 4.674510 4.032545 13 H 2.373899 3.090219 2.847034 4.057580 3.465682 6 7 8 9 10 6 C 0.000000 7 H 1.094954 0.000000 8 H 1.091744 1.783283 0.000000 9 H 1.095079 1.795320 1.793462 0.000000 10 C 2.866427 3.822418 3.019934 3.074170 0.000000 11 H 3.005665 4.040678 3.213914 2.813129 1.096542 12 H 3.090267 4.057740 2.847438 3.465377 1.093036 13 H 3.815166 4.674413 4.051372 4.032437 1.093033 11 12 13 11 H 0.000000 12 H 1.792427 0.000000 13 H 1.792427 1.792946 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.026187 -0.000009 -0.485774 2 6 0 -0.846144 1.396161 0.233216 3 1 0 -0.273908 2.316142 0.098711 4 1 0 -1.821259 1.502660 -0.253354 5 1 0 -0.978265 1.185557 1.299690 6 6 0 -0.846807 -1.395787 0.233203 7 1 0 -1.822164 -1.501327 -0.253074 8 1 0 -0.275340 -2.316181 0.098275 9 1 0 -0.978388 -1.185449 1.299806 10 6 0 1.656971 -0.000367 0.250529 11 1 0 1.572537 -0.000317 1.343816 12 1 0 2.186649 -0.896965 -0.081555 13 1 0 2.187032 0.895981 -0.081611 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2070131 5.8830448 3.6714864 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.4838220972 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.26D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707340 -0.004816 0.004825 0.706840 Ang= -89.96 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.679675468 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000886660 0.001329357 -0.033176478 2 6 0.006452708 0.001559956 0.014137834 3 1 -0.002549198 -0.000587013 -0.002311693 4 1 -0.003886429 -0.000859861 -0.000994337 5 1 0.004656760 -0.001708457 -0.000557237 6 6 -0.000655117 0.006580844 0.014151745 7 1 0.000478082 -0.003937196 -0.000996959 8 1 0.000293430 -0.002601055 -0.002326237 9 1 -0.003155355 0.003815643 -0.000555112 10 6 -0.002497527 -0.003566386 0.018385976 11 1 -0.001419278 -0.002005387 -0.001655884 12 1 0.001625748 0.000335670 -0.002052299 13 1 -0.000230482 0.001643887 -0.002049320 ------------------------------------------------------------------- Cartesian Forces: Max 0.033176478 RMS 0.007300573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009688138 RMS 0.003972031 Search for a local minimum. Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.62D-03 DEPred=-5.83D-03 R= 2.78D-01 Trust test= 2.78D-01 RLast= 4.77D-01 DXMaxT set to 2.08D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00635 0.00635 0.04209 0.06203 Eigenvalues --- 0.07395 0.07492 0.07615 0.07679 0.07719 Eigenvalues --- 0.10989 0.11675 0.13746 0.15877 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16152 0.16485 Eigenvalues --- 0.17666 0.22965 0.27758 0.27784 0.37112 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37291 0.45646 RFO step: Lambda=-5.37242771D-03 EMin= 5.60545229D-03 Quartic linear search produced a step of -0.39253. Iteration 1 RMS(Cart)= 0.07658692 RMS(Int)= 0.00361589 Iteration 2 RMS(Cart)= 0.00480102 RMS(Int)= 0.00113865 Iteration 3 RMS(Cart)= 0.00001265 RMS(Int)= 0.00113859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39478 0.00823 0.05843 -0.01245 0.04599 3.44077 R2 3.39480 0.00822 0.05841 -0.01247 0.04594 3.44075 R3 3.38129 0.00969 0.06339 -0.00953 0.05386 3.43515 R4 2.06310 -0.00021 -0.00269 0.00551 0.00282 2.06592 R5 2.06918 -0.00232 -0.00149 -0.00669 -0.00818 2.06099 R6 2.06938 -0.00123 -0.00244 -0.00358 -0.00602 2.06337 R7 2.06916 -0.00232 -0.00149 -0.00666 -0.00816 2.06101 R8 2.06310 -0.00021 -0.00268 0.00550 0.00282 2.06592 R9 2.06940 -0.00124 -0.00244 -0.00359 -0.00603 2.06336 R10 2.07216 -0.00196 -0.00316 -0.00469 -0.00786 2.06431 R11 2.06554 -0.00097 -0.00172 -0.00022 -0.00194 2.06360 R12 2.06553 -0.00096 -0.00173 -0.00020 -0.00193 2.06360 A1 1.78001 0.00375 -0.01041 0.03332 0.02246 1.80247 A2 1.85254 -0.00468 -0.04578 -0.03595 -0.07985 1.77269 A3 1.85257 -0.00468 -0.04580 -0.03592 -0.07984 1.77273 A4 1.92952 -0.00582 -0.02177 -0.03273 -0.05513 1.87440 A5 1.90729 -0.00561 0.00261 -0.05549 -0.05388 1.85341 A6 1.87433 0.00944 -0.01243 0.09347 0.08184 1.95617 A7 1.90717 0.00275 0.00705 -0.00558 -0.00149 1.90568 A8 1.92334 -0.00065 0.01334 -0.00913 0.00533 1.92867 A9 1.92200 -0.00014 0.00989 0.01011 0.02052 1.94252 A10 1.90713 -0.00559 0.00266 -0.05534 -0.05369 1.85343 A11 1.92963 -0.00584 -0.02175 -0.03291 -0.05529 1.87434 A12 1.87441 0.00943 -0.01247 0.09343 0.08177 1.95617 A13 1.90723 0.00274 0.00704 -0.00563 -0.00156 1.90567 A14 1.92201 -0.00014 0.00989 0.01009 0.02049 1.94251 A15 1.92325 -0.00063 0.01333 -0.00899 0.00548 1.92872 A16 1.91782 0.00508 -0.03786 0.08950 0.05194 1.96976 A17 1.89315 -0.00327 0.00690 -0.04776 -0.04146 1.85169 A18 1.89312 -0.00327 0.00688 -0.04769 -0.04141 1.85171 A19 1.91800 0.00048 0.01208 0.00780 0.02019 1.93818 A20 1.91800 0.00048 0.01208 0.00779 0.02017 1.93818 A21 1.92341 0.00044 -0.00103 -0.01034 -0.01325 1.91016 D1 2.88451 -0.00030 -0.04269 0.06391 0.01893 2.90344 D2 -1.29895 -0.00412 -0.04574 0.00113 -0.04366 -1.34262 D3 0.78565 -0.00195 -0.03971 0.03639 -0.00362 0.78202 D4 0.94826 0.00494 0.02164 0.10235 0.12279 1.07104 D5 3.04798 0.00112 0.01858 0.03957 0.06019 3.10817 D6 -1.15061 0.00329 0.02462 0.07483 0.10023 -1.05037 D7 1.29839 0.00412 0.04569 -0.00107 0.04367 1.34206 D8 -2.88503 0.00030 0.04266 -0.06393 -0.01898 -2.90402 D9 -0.78617 0.00195 0.03966 -0.03635 0.00360 -0.78258 D10 -3.04856 -0.00112 -0.01862 -0.03953 -0.06019 -3.10875 D11 -0.94880 -0.00494 -0.02165 -0.10239 -0.12285 -1.07165 D12 1.15006 -0.00329 -0.02465 -0.07481 -0.10027 1.04979 D13 0.94238 0.00023 -0.01920 0.00424 -0.01453 0.92784 D14 3.03941 0.00184 -0.02269 0.03788 0.01468 3.05409 D15 -1.15465 -0.00139 -0.01571 -0.02942 -0.04376 -1.19840 D16 -0.94243 -0.00023 0.01920 -0.00427 0.01450 -0.92793 D17 1.15461 0.00139 0.01571 0.02937 0.04371 1.19832 D18 -3.03945 -0.00184 0.02270 -0.03794 -0.01472 -3.05418 Item Value Threshold Converged? Maximum Force 0.009688 0.000450 NO RMS Force 0.003972 0.000300 NO Maximum Displacement 0.243451 0.001800 NO RMS Displacement 0.075835 0.001200 NO Predicted change in Energy=-4.312103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.649645 0.073903 -0.823574 2 6 0 1.009315 -0.053732 -0.084125 3 1 0 1.381085 -1.061525 -0.287376 4 1 0 1.632833 0.670979 -0.609001 5 1 0 0.995688 0.139421 0.990455 6 6 0 -1.322408 1.594263 -0.081224 7 1 0 -0.847805 2.424538 -0.605517 8 1 0 -2.396724 1.608846 -0.283218 9 1 0 -1.134482 1.644360 0.993201 10 6 0 -1.555818 -1.209901 0.090269 11 1 0 -1.474529 -1.096891 1.173747 12 1 0 -2.595674 -1.136002 -0.234872 13 1 0 -1.139693 -2.165086 -0.236764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.820775 0.000000 3 H 2.387586 1.093239 0.000000 4 H 2.369018 1.090631 1.779997 0.000000 5 H 2.449920 1.091886 1.795454 1.801879 0.000000 6 C 1.820766 2.855316 3.795337 3.140773 2.939154 7 H 2.369030 3.140472 4.149915 3.037852 3.341758 8 H 2.387535 3.795379 4.626310 4.150068 3.910231 9 H 2.449912 2.939389 3.910213 3.342537 2.608154 10 C 1.817804 2.819050 2.964798 3.767517 3.023439 11 H 2.457739 2.973197 3.207906 3.994904 2.768399 12 H 2.365898 3.766959 3.977803 4.613613 4.003250 13 H 2.365917 3.016513 2.752223 3.983557 3.372932 6 7 8 9 10 6 C 0.000000 7 H 1.090637 0.000000 8 H 1.093238 1.779995 0.000000 9 H 1.091885 1.801877 1.795484 0.000000 10 C 2.819082 3.767566 2.965123 3.023179 0.000000 11 H 2.973281 3.994875 3.208458 2.768155 1.092384 12 H 3.016482 3.983701 2.752474 3.372486 1.092007 13 H 3.766999 4.613657 3.978046 4.003088 1.092011 11 12 13 11 H 0.000000 12 H 1.800751 0.000000 13 H 1.800749 1.782946 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000019 0.009732 -0.528323 2 6 0 1.427357 0.806422 0.273615 3 1 0 2.313042 0.214956 0.026834 4 1 0 1.518424 1.794338 -0.179382 5 1 0 1.303637 0.876408 1.356209 6 6 0 -1.427959 0.805368 0.273636 7 1 0 -1.519428 1.793445 -0.178943 8 1 0 -2.313268 0.213553 0.026347 9 1 0 -1.304517 0.874947 1.356288 10 6 0 0.000628 -1.624924 0.266857 11 1 0 0.000670 -1.566195 1.357661 12 1 0 -0.890680 -2.139497 -0.098198 13 1 0 0.892266 -2.138864 -0.098293 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0049470 5.8460909 3.7030211 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.2587947848 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.14D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707275 -0.008096 -0.008107 0.706846 Ang= -89.97 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.682384668 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001271894 -0.001828253 0.009450588 2 6 0.003622302 0.000882236 -0.002978398 3 1 -0.000661518 0.000854833 -0.000752338 4 1 0.001957972 0.000403301 0.001244161 5 1 -0.002256519 0.000461798 -0.000658688 6 6 -0.000381932 0.003712329 -0.002976604 7 1 -0.000272453 0.001974475 0.001246203 8 1 0.001024088 -0.000334548 -0.000748804 9 1 0.001185564 -0.001971859 -0.000662553 10 6 -0.002767794 -0.003905250 -0.004093307 11 1 0.001670939 0.002367532 -0.001309733 12 1 -0.000361027 -0.001708627 0.001119784 13 1 -0.001487727 -0.000907966 0.001119690 ------------------------------------------------------------------- Cartesian Forces: Max 0.009450588 RMS 0.002397668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005963935 RMS 0.001954118 Search for a local minimum. Step number 11 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.71D-03 DEPred=-4.31D-03 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 3.4974D+00 1.0423D+00 Trust test= 6.28D-01 RLast= 3.47D-01 DXMaxT set to 2.08D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.00635 0.00635 0.04100 0.07229 Eigenvalues --- 0.07276 0.07333 0.07626 0.07955 0.08104 Eigenvalues --- 0.10699 0.13616 0.14560 0.15626 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.16763 Eigenvalues --- 0.18668 0.22951 0.27758 0.27850 0.37117 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37237 0.37376 0.45489 RFO step: Lambda=-6.66575527D-04 EMin= 5.48388261D-03 Quartic linear search produced a step of -0.24553. Iteration 1 RMS(Cart)= 0.02969561 RMS(Int)= 0.00054381 Iteration 2 RMS(Cart)= 0.00052353 RMS(Int)= 0.00027613 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00027613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44077 0.00097 -0.01129 0.01736 0.00607 3.44684 R2 3.44075 0.00097 -0.01128 0.01735 0.00607 3.44682 R3 3.43515 0.00281 -0.01322 0.02341 0.01019 3.44534 R4 2.06592 -0.00087 -0.00069 -0.00196 -0.00265 2.06327 R5 2.06099 0.00079 0.00201 -0.00028 0.00173 2.06272 R6 2.06337 -0.00054 0.00148 -0.00193 -0.00045 2.06292 R7 2.06101 0.00079 0.00200 -0.00029 0.00172 2.06272 R8 2.06592 -0.00087 -0.00069 -0.00196 -0.00265 2.06327 R9 2.06336 -0.00054 0.00148 -0.00193 -0.00045 2.06292 R10 2.06431 -0.00093 0.00193 -0.00307 -0.00114 2.06317 R11 2.06360 -0.00011 0.00048 -0.00108 -0.00060 2.06299 R12 2.06360 -0.00011 0.00047 -0.00108 -0.00061 2.06299 A1 1.80247 -0.00142 -0.00552 -0.00121 -0.00577 1.79670 A2 1.77269 0.00231 0.01960 0.00002 0.01970 1.79239 A3 1.77273 0.00230 0.01960 -0.00001 0.01967 1.79240 A4 1.87440 -0.00081 0.01354 -0.01480 -0.00113 1.87327 A5 1.85341 0.00401 0.01323 0.00710 0.02060 1.87401 A6 1.95617 -0.00407 -0.02009 -0.00528 -0.02553 1.93065 A7 1.90568 -0.00051 0.00037 0.00350 0.00451 1.91019 A8 1.92867 0.00174 -0.00131 0.00736 0.00576 1.93444 A9 1.94252 -0.00029 -0.00504 0.00167 -0.00339 1.93912 A10 1.85343 0.00400 0.01318 0.00711 0.02057 1.87400 A11 1.87434 -0.00080 0.01358 -0.01479 -0.00108 1.87326 A12 1.95617 -0.00407 -0.02008 -0.00530 -0.02552 1.93065 A13 1.90567 -0.00051 0.00038 0.00349 0.00452 1.91020 A14 1.94251 -0.00028 -0.00503 0.00167 -0.00338 1.93912 A15 1.92872 0.00174 -0.00134 0.00735 0.00572 1.93445 A16 1.96976 -0.00596 -0.01275 -0.02050 -0.03323 1.93653 A17 1.85169 0.00369 0.01018 0.00954 0.01979 1.87148 A18 1.85171 0.00369 0.01017 0.00953 0.01976 1.87147 A19 1.93818 0.00032 -0.00496 0.00295 -0.00199 1.93620 A20 1.93818 0.00032 -0.00495 0.00295 -0.00198 1.93620 A21 1.91016 -0.00179 0.00325 -0.00386 -0.00048 1.90968 D1 2.90344 0.00109 -0.00465 0.04827 0.04407 2.94751 D2 -1.34262 0.00211 0.01072 0.04869 0.05917 -1.28344 D3 0.78202 0.00198 0.00089 0.05227 0.05311 0.83513 D4 1.07104 -0.00165 -0.03015 0.04861 0.01880 1.08985 D5 3.10817 -0.00064 -0.01478 0.04902 0.03390 -3.14111 D6 -1.05037 -0.00077 -0.02461 0.05261 0.02784 -1.02254 D7 1.34206 -0.00211 -0.01072 -0.04854 -0.05903 1.28303 D8 -2.90402 -0.00110 0.00466 -0.04812 -0.04391 -2.94793 D9 -0.78258 -0.00198 -0.00088 -0.05213 -0.05296 -0.83554 D10 -3.10875 0.00064 0.01478 -0.04886 -0.03374 3.14069 D11 -1.07165 0.00166 0.03016 -0.04844 -0.01862 -1.09027 D12 1.04979 0.00077 0.02462 -0.05245 -0.02767 1.02212 D13 0.92784 -0.00012 0.00357 -0.00065 0.00259 0.93044 D14 3.05409 -0.00081 -0.00360 -0.00288 -0.00676 3.04732 D15 -1.19840 0.00057 0.01074 0.00158 0.01195 -1.18645 D16 -0.92793 0.00012 -0.00356 0.00063 -0.00261 -0.93053 D17 1.19832 -0.00057 -0.01073 -0.00160 -0.01196 1.18636 D18 -3.05418 0.00081 0.00361 0.00286 0.00676 -3.04742 Item Value Threshold Converged? Maximum Force 0.005964 0.000450 NO RMS Force 0.001954 0.000300 NO Maximum Displacement 0.067634 0.001800 NO RMS Displacement 0.029663 0.001200 NO Predicted change in Energy=-6.666229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.657292 0.063035 -0.814233 2 6 0 1.014794 -0.044675 -0.093497 3 1 0 1.402648 -1.040081 -0.318980 4 1 0 1.632298 0.706769 -0.588966 5 1 0 0.980277 0.123561 0.984557 6 6 0 -1.315703 1.602446 -0.090623 7 1 0 -0.813945 2.435904 -0.585657 8 1 0 -2.383765 1.636306 -0.314683 9 1 0 -1.144186 1.624621 0.987239 10 6 0 -1.569015 -1.228554 0.093838 11 1 0 -1.470406 -1.091009 1.172422 12 1 0 -2.614434 -1.163274 -0.213769 13 1 0 -1.159128 -2.191878 -0.215648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.823988 0.000000 3 H 2.388617 1.091836 0.000000 4 H 2.389008 1.091545 1.782447 0.000000 5 H 2.433298 1.091648 1.797685 1.800344 0.000000 6 C 1.823980 2.853810 3.797964 3.121104 2.935070 7 H 2.388995 3.120862 4.131207 2.995667 3.321406 8 H 2.388607 3.798003 4.636809 4.131348 3.910653 9 H 2.433294 2.935257 3.910654 3.322009 2.601256 10 C 1.823194 2.848286 3.006115 3.802645 3.020015 11 H 2.437165 2.978856 3.237486 3.995156 2.741591 12 H 2.386377 3.799608 4.020347 4.655380 4.001734 13 H 2.386374 3.057996 2.810696 4.041483 3.373249 6 7 8 9 10 6 C 0.000000 7 H 1.091546 0.000000 8 H 1.091836 1.782448 0.000000 9 H 1.091649 1.800345 1.797691 0.000000 10 C 2.848290 3.802644 3.006349 3.019810 0.000000 11 H 2.978912 3.995110 3.237894 2.741416 1.091781 12 H 3.057952 4.041552 2.810879 3.372892 1.091688 13 H 3.799611 4.655366 4.020515 4.001603 1.091688 11 12 13 11 H 0.000000 12 H 1.798762 0.000000 13 H 1.798762 1.782118 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000006 0.001680 -0.521117 2 6 0 1.426648 0.822012 0.265421 3 1 0 2.318300 0.251978 -0.003141 4 1 0 1.497394 1.826827 -0.155070 5 1 0 1.300267 0.857444 1.349150 6 6 0 -1.427161 0.821118 0.265427 7 1 0 -1.498273 1.826035 -0.154759 8 1 0 -2.318509 0.250773 -0.003484 9 1 0 -1.300989 0.856263 1.349190 10 6 0 0.000520 -1.643528 0.264584 11 1 0 0.000550 -1.556483 1.352890 12 1 0 -0.890400 -2.168927 -0.084701 13 1 0 0.891717 -2.168396 -0.084792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9112222 5.8860495 3.6595710 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8164852076 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.32D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000839 0.000001 0.000029 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683116396 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000246233 -0.000353897 0.000801586 2 6 0.000188936 0.000085590 0.000185466 3 1 -0.000117391 0.000182827 -0.000500111 4 1 -0.000189980 0.000156977 0.000105454 5 1 -0.000293095 -0.000100975 -0.000162758 6 6 0.000017773 0.000207468 0.000185258 7 1 0.000210329 -0.000126591 0.000104974 8 1 0.000210656 -0.000048955 -0.000499435 9 1 0.000003011 -0.000309275 -0.000163666 10 6 -0.000177003 -0.000250869 0.000542533 11 1 0.000302857 0.000429290 -0.000301960 12 1 0.000101706 0.000024161 -0.000148724 13 1 -0.000011566 0.000104249 -0.000148618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801586 RMS 0.000267330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789034 RMS 0.000262920 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 DE= -7.32D-04 DEPred=-6.67D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 3.4974D+00 4.8916D-01 Trust test= 1.10D+00 RLast= 1.63D-01 DXMaxT set to 2.08D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.00635 0.00635 0.04486 0.07379 Eigenvalues --- 0.07400 0.07435 0.07751 0.07873 0.07969 Eigenvalues --- 0.10780 0.13631 0.14452 0.15748 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.17034 Eigenvalues --- 0.18835 0.23774 0.27758 0.27840 0.37128 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37238 0.37365 0.45451 RFO step: Lambda=-1.97370482D-04 EMin= 4.01745405D-03 Quartic linear search produced a step of 0.13059. Iteration 1 RMS(Cart)= 0.03974893 RMS(Int)= 0.00099081 Iteration 2 RMS(Cart)= 0.00103216 RMS(Int)= 0.00001499 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44684 -0.00054 0.00079 -0.00488 -0.00408 3.44275 R2 3.44682 -0.00054 0.00079 -0.00487 -0.00408 3.44275 R3 3.44534 -0.00035 0.00133 -0.00419 -0.00286 3.44248 R4 2.06327 -0.00011 -0.00035 -0.00042 -0.00077 2.06251 R5 2.06272 -0.00005 0.00023 -0.00037 -0.00014 2.06258 R6 2.06292 -0.00017 -0.00006 -0.00076 -0.00081 2.06210 R7 2.06272 -0.00005 0.00022 -0.00037 -0.00014 2.06258 R8 2.06327 -0.00011 -0.00035 -0.00042 -0.00077 2.06251 R9 2.06292 -0.00017 -0.00006 -0.00076 -0.00081 2.06210 R10 2.06317 -0.00022 -0.00015 -0.00090 -0.00105 2.06211 R11 2.06299 -0.00005 -0.00008 -0.00033 -0.00041 2.06258 R12 2.06299 -0.00005 -0.00008 -0.00033 -0.00041 2.06258 A1 1.79670 -0.00011 -0.00075 -0.00331 -0.00411 1.79260 A2 1.79239 0.00004 0.00257 -0.00201 0.00057 1.79295 A3 1.79240 0.00003 0.00257 -0.00201 0.00056 1.79295 A4 1.87327 -0.00034 -0.00015 -0.00147 -0.00163 1.87164 A5 1.87401 -0.00012 0.00269 -0.00258 0.00011 1.87412 A6 1.93065 -0.00030 -0.00333 0.00084 -0.00249 1.92815 A7 1.91019 0.00013 0.00059 -0.00021 0.00037 1.91057 A8 1.93444 0.00042 0.00075 0.00324 0.00397 1.93841 A9 1.93912 0.00018 -0.00044 -0.00005 -0.00048 1.93864 A10 1.87400 -0.00012 0.00269 -0.00257 0.00012 1.87412 A11 1.87326 -0.00034 -0.00014 -0.00147 -0.00162 1.87164 A12 1.93065 -0.00030 -0.00333 0.00084 -0.00250 1.92815 A13 1.91020 0.00013 0.00059 -0.00021 0.00037 1.91057 A14 1.93912 0.00018 -0.00044 -0.00005 -0.00048 1.93864 A15 1.93445 0.00042 0.00075 0.00323 0.00397 1.93841 A16 1.93653 -0.00079 -0.00434 -0.00316 -0.00748 1.92904 A17 1.87148 -0.00004 0.00258 -0.00023 0.00233 1.87381 A18 1.87147 -0.00004 0.00258 -0.00023 0.00234 1.87381 A19 1.93620 0.00039 -0.00026 0.00173 0.00149 1.93768 A20 1.93620 0.00039 -0.00026 0.00174 0.00149 1.93769 A21 1.90968 0.00007 -0.00006 0.00003 -0.00009 1.90959 D1 2.94751 0.00033 0.00576 0.05834 0.06409 3.01160 D2 -1.28344 0.00025 0.00773 0.05600 0.06374 -1.21971 D3 0.83513 0.00021 0.00694 0.05481 0.06173 0.89687 D4 1.08985 0.00032 0.00246 0.06210 0.06456 1.15441 D5 -3.14111 0.00023 0.00443 0.05977 0.06421 -3.07690 D6 -1.02254 0.00020 0.00364 0.05858 0.06221 -0.96033 D7 1.28303 -0.00025 -0.00771 -0.05581 -0.06353 1.21951 D8 -2.94793 -0.00033 -0.00573 -0.05814 -0.06387 -3.01180 D9 -0.83554 -0.00021 -0.00692 -0.05462 -0.06152 -0.89706 D10 3.14069 -0.00023 -0.00441 -0.05957 -0.06399 3.07670 D11 -1.09027 -0.00032 -0.00243 -0.06190 -0.06434 -1.15461 D12 1.02212 -0.00020 -0.00361 -0.05838 -0.06199 0.96013 D13 0.93044 -0.00005 0.00034 -0.00238 -0.00203 0.92841 D14 3.04732 -0.00007 -0.00088 -0.00228 -0.00318 3.04414 D15 -1.18645 -0.00003 0.00156 -0.00249 -0.00089 -1.18734 D16 -0.93053 0.00005 -0.00034 0.00237 0.00202 -0.92851 D17 1.18636 0.00003 -0.00156 0.00247 0.00087 1.18722 D18 -3.04742 0.00007 0.00088 0.00227 0.00316 -3.04426 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.109799 0.001800 NO RMS Displacement 0.039747 0.001200 NO Predicted change in Energy=-1.112159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.663649 0.054012 -0.813973 2 6 0 1.010327 -0.044023 -0.101763 3 1 0 1.422499 -1.016410 -0.377083 4 1 0 1.606570 0.746846 -0.560376 5 1 0 0.971270 0.072609 0.982500 6 6 0 -1.313592 1.598464 -0.098934 7 1 0 -0.767668 2.424988 -0.557333 8 1 0 -2.368180 1.662888 -0.372638 9 1 0 -1.189029 1.599241 0.985151 10 6 0 -1.568883 -1.228377 0.110445 11 1 0 -1.458940 -1.074771 1.185195 12 1 0 -2.616769 -1.166954 -0.188664 13 1 0 -1.161814 -2.195340 -0.190525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821826 0.000000 3 H 2.385097 1.091431 0.000000 4 H 2.387095 1.091469 1.782288 0.000000 5 H 2.429119 1.091218 1.799455 1.799630 0.000000 6 C 1.821823 2.845764 3.794881 3.076609 2.952681 7 H 2.387093 3.076496 4.083202 2.907434 3.305855 8 H 2.385096 3.794896 4.641972 4.083261 3.939202 9 H 2.429116 2.952773 3.939212 3.306147 2.645279 10 C 1.821680 2.846059 3.038252 3.799343 2.984195 11 H 2.429672 2.969172 3.278232 3.970221 2.695085 12 H 2.386723 3.797941 4.046462 4.651601 3.972677 13 H 2.386721 3.058470 2.846638 4.056747 3.327104 6 7 8 9 10 6 C 0.000000 7 H 1.091469 0.000000 8 H 1.091431 1.782288 0.000000 9 H 1.091218 1.799628 1.799456 0.000000 10 C 2.846058 3.799336 3.038365 2.984095 0.000000 11 H 2.969225 3.970211 3.278466 2.695034 1.091224 12 H 3.058408 4.056741 2.846691 3.326878 1.091469 13 H 3.797943 4.651594 4.046530 3.972631 1.091469 11 12 13 11 H 0.000000 12 H 1.799042 0.000000 13 H 1.799045 1.781706 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000047 0.000001 -0.521486 2 6 0 0.823044 -1.422221 0.265285 3 1 0 0.293085 -2.320742 -0.055690 4 1 0 1.848628 -1.452291 -0.106976 5 1 0 0.802705 -1.321947 1.351696 6 6 0 0.820752 1.423543 0.265286 7 1 0 1.846347 1.455143 -0.106818 8 1 0 0.289476 2.321229 -0.055849 9 1 0 0.800399 1.323332 1.351702 10 6 0 -1.642945 -0.001324 0.265339 11 1 0 -1.546631 -0.001302 1.352304 12 1 0 -2.170631 0.889135 -0.080978 13 1 0 -2.169236 -0.892570 -0.081072 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9129697 5.9117737 3.6705402 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0173059462 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.28D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707280 -0.001633 0.001629 0.706930 Ang= -89.97 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683253919 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007891 -0.000011277 -0.000601169 2 6 0.000131130 -0.000112860 0.000133228 3 1 0.000163185 -0.000034001 -0.000108718 4 1 -0.000084963 0.000089708 -0.000072383 5 1 0.000063929 -0.000099988 0.000151985 6 6 -0.000150179 0.000086642 0.000134025 7 1 0.000112544 -0.000049996 -0.000072990 8 1 -0.000086725 0.000142281 -0.000108176 9 1 -0.000114994 0.000026917 0.000152394 10 6 -0.000106932 -0.000151547 0.000548313 11 1 -0.000009380 -0.000013604 0.000170956 12 1 -0.000032257 0.000118686 -0.000163779 13 1 0.000122533 0.000009039 -0.000163685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601169 RMS 0.000167952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301021 RMS 0.000140357 Search for a local minimum. Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.38D-04 DEPred=-1.11D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 3.4974D+00 6.5955D-01 Trust test= 1.24D+00 RLast= 2.20D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00278 0.00635 0.00635 0.04443 0.07399 Eigenvalues --- 0.07444 0.07455 0.07721 0.07883 0.07961 Eigenvalues --- 0.10853 0.13578 0.14524 0.15822 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.17222 Eigenvalues --- 0.20026 0.24836 0.27758 0.27947 0.37127 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37240 0.37449 0.45799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.81378115D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36983 -0.36983 Iteration 1 RMS(Cart)= 0.01955392 RMS(Int)= 0.00024594 Iteration 2 RMS(Cart)= 0.00025455 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44275 0.00030 -0.00151 0.00253 0.00102 3.44377 R2 3.44275 0.00030 -0.00151 0.00253 0.00103 3.44377 R3 3.44248 0.00024 -0.00106 0.00238 0.00133 3.44380 R4 2.06251 0.00012 -0.00028 0.00038 0.00010 2.06261 R5 2.06258 0.00005 -0.00005 0.00008 0.00003 2.06261 R6 2.06210 0.00014 -0.00030 0.00042 0.00012 2.06222 R7 2.06258 0.00005 -0.00005 0.00008 0.00003 2.06261 R8 2.06251 0.00012 -0.00028 0.00038 0.00010 2.06261 R9 2.06210 0.00014 -0.00030 0.00042 0.00012 2.06222 R10 2.06211 0.00017 -0.00039 0.00050 0.00011 2.06223 R11 2.06258 0.00008 -0.00015 0.00020 0.00005 2.06262 R12 2.06258 0.00008 -0.00015 0.00020 0.00005 2.06262 A1 1.79260 0.00018 -0.00152 0.00286 0.00135 1.79394 A2 1.79295 -0.00007 0.00021 -0.00031 -0.00010 1.79285 A3 1.79295 -0.00007 0.00021 -0.00031 -0.00011 1.79285 A4 1.87164 0.00012 -0.00060 0.00057 -0.00003 1.87160 A5 1.87412 -0.00025 0.00004 -0.00188 -0.00184 1.87228 A6 1.92815 0.00016 -0.00092 0.00196 0.00104 1.92920 A7 1.91057 -0.00002 0.00014 -0.00057 -0.00043 1.91013 A8 1.93841 -0.00006 0.00147 -0.00049 0.00098 1.93939 A9 1.93864 0.00005 -0.00018 0.00035 0.00017 1.93881 A10 1.87412 -0.00025 0.00004 -0.00188 -0.00184 1.87228 A11 1.87164 0.00012 -0.00060 0.00057 -0.00003 1.87161 A12 1.92815 0.00016 -0.00092 0.00197 0.00104 1.92920 A13 1.91057 -0.00002 0.00014 -0.00057 -0.00043 1.91013 A14 1.93864 0.00005 -0.00018 0.00035 0.00017 1.93881 A15 1.93841 -0.00006 0.00147 -0.00048 0.00098 1.93939 A16 1.92904 0.00019 -0.00277 0.00260 -0.00016 1.92888 A17 1.87381 -0.00027 0.00086 -0.00220 -0.00134 1.87247 A18 1.87381 -0.00027 0.00086 -0.00220 -0.00133 1.87248 A19 1.93768 0.00009 0.00055 0.00062 0.00117 1.93886 A20 1.93769 0.00009 0.00055 0.00062 0.00117 1.93886 A21 1.90959 0.00014 -0.00003 0.00036 0.00032 1.90992 D1 3.01160 0.00013 0.02370 0.00855 0.03226 3.04386 D2 -1.21971 0.00003 0.02357 0.00722 0.03080 -1.18891 D3 0.89687 0.00003 0.02283 0.00763 0.03046 0.92733 D4 1.15441 0.00018 0.02388 0.00812 0.03199 1.18640 D5 -3.07690 0.00008 0.02375 0.00679 0.03053 -3.04637 D6 -0.96033 0.00008 0.02301 0.00720 0.03020 -0.93013 D7 1.21951 -0.00003 -0.02349 -0.00718 -0.03067 1.18883 D8 -3.01180 -0.00013 -0.02362 -0.00851 -0.03213 -3.04394 D9 -0.89706 -0.00003 -0.02275 -0.00759 -0.03034 -0.92740 D10 3.07670 -0.00008 -0.02367 -0.00674 -0.03041 3.04629 D11 -1.15461 -0.00018 -0.02379 -0.00807 -0.03187 -1.18648 D12 0.96013 -0.00008 -0.02293 -0.00715 -0.03008 0.93005 D13 0.92841 0.00007 -0.00075 0.00146 0.00071 0.92911 D14 3.04414 0.00013 -0.00118 0.00238 0.00120 3.04535 D15 -1.18734 0.00002 -0.00033 0.00054 0.00021 -1.18713 D16 -0.92851 -0.00007 0.00075 -0.00142 -0.00067 -0.92918 D17 1.18722 -0.00002 0.00032 -0.00049 -0.00017 1.18705 D18 -3.04426 -0.00013 0.00117 -0.00234 -0.00117 -3.04542 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.055351 0.001800 NO RMS Displacement 0.019553 0.001200 NO Predicted change in Energy=-1.864959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.666085 0.050553 -0.812757 2 6 0 1.010722 -0.045527 -0.105574 3 1 0 1.434046 -1.005554 -0.406374 4 1 0 1.595427 0.763627 -0.546856 5 1 0 0.973505 0.044541 0.981346 6 6 0 -1.315133 1.598342 -0.102754 7 1 0 -0.748177 2.420074 -0.543954 8 1 0 -2.361862 1.677373 -0.401835 9 1 0 -1.216120 1.592043 0.984007 10 6 0 -1.568945 -1.228470 0.119992 11 1 0 -1.455764 -1.070234 1.193794 12 1 0 -2.617316 -1.167537 -0.177607 13 1 0 -1.162157 -2.196060 -0.179426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822367 0.000000 3 H 2.385595 1.091484 0.000000 4 H 2.386130 1.091485 1.782073 0.000000 5 H 2.430452 1.091280 1.800157 1.799798 0.000000 6 C 1.822366 2.848142 3.798743 3.060284 2.971099 7 H 2.386131 3.060243 4.063982 2.869896 3.306642 8 H 2.385595 3.798747 4.648338 4.064001 3.962828 9 H 2.430451 2.971135 3.962834 3.306752 2.681273 10 C 1.822381 2.846913 3.056912 3.798209 2.970949 11 H 2.430227 2.970174 3.303895 3.962660 2.681269 12 H 2.386307 3.798257 4.061048 4.648972 3.963117 13 H 2.386308 3.058047 2.865149 4.061899 3.305864 6 7 8 9 10 6 C 0.000000 7 H 1.091486 0.000000 8 H 1.091484 1.782072 0.000000 9 H 1.091280 1.799797 1.800157 0.000000 10 C 2.846910 3.798204 3.056950 2.970909 0.000000 11 H 2.970204 3.962663 3.303997 2.681261 1.091284 12 H 3.058001 4.061877 2.865144 3.305750 1.091494 13 H 3.798258 4.648973 4.061064 3.963107 1.091494 11 12 13 11 H 0.000000 12 H 1.799837 0.000000 13 H 1.799840 1.781951 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000001 0.000403 -0.521141 2 6 0 1.425027 0.819878 0.265488 3 1 0 2.324528 0.308731 -0.082312 4 1 0 1.437129 1.854146 -0.083057 5 1 0 1.341518 0.772869 1.352552 6 6 0 -1.423113 0.823191 0.265487 7 1 0 -1.432765 1.857506 -0.082995 8 1 0 -2.323807 0.314190 -0.082373 9 1 0 -1.339753 0.775922 1.352551 10 6 0 -0.001914 -1.643607 0.265182 11 1 0 -0.001769 -1.547644 1.352239 12 1 0 -0.893522 -2.168417 -0.082624 13 1 0 0.888428 -2.170522 -0.082681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9114038 5.9065603 3.6676045 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9677661255 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12_S(CH3)3_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707801 -0.001075 0.001075 -0.706410 Ang= -89.89 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273209 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000045127 -0.000063759 -0.000232370 2 6 -0.000042607 0.000058415 0.000030305 3 1 0.000051895 -0.000050924 0.000006968 4 1 0.000029402 0.000043375 -0.000044612 5 1 0.000044852 -0.000027406 0.000082001 6 6 0.000069517 -0.000020201 0.000030588 7 1 0.000030964 0.000042188 -0.000044849 8 1 -0.000065350 0.000031803 0.000007131 9 1 -0.000040515 0.000033177 0.000081594 10 6 -0.000006684 -0.000008462 0.000075575 11 1 -0.000022691 -0.000032645 0.000088533 12 1 -0.000048022 0.000029813 -0.000040464 13 1 0.000044366 -0.000035372 -0.000040399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232370 RMS 0.000059137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107786 RMS 0.000050482 Search for a local minimum. Step number 14 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.93D-05 DEPred=-1.86D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 3.4974D+00 3.2243D-01 Trust test= 1.03D+00 RLast= 1.07D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00277 0.00635 0.00635 0.04493 0.07436 Eigenvalues --- 0.07450 0.07450 0.07710 0.07893 0.07972 Eigenvalues --- 0.10989 0.13595 0.14429 0.15917 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.17203 Eigenvalues --- 0.19071 0.24998 0.27758 0.27884 0.37131 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37240 0.37394 0.45636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.62339327D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11958 -0.17217 0.05258 Iteration 1 RMS(Cart)= 0.00070396 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44377 0.00010 0.00034 0.00007 0.00040 3.44418 R2 3.44377 0.00010 0.00034 0.00007 0.00040 3.44418 R3 3.44380 0.00009 0.00031 0.00009 0.00039 3.44420 R4 2.06261 0.00006 0.00005 0.00009 0.00014 2.06275 R5 2.06261 0.00007 0.00001 0.00014 0.00015 2.06276 R6 2.06222 0.00008 0.00006 0.00011 0.00017 2.06239 R7 2.06261 0.00007 0.00001 0.00014 0.00015 2.06276 R8 2.06261 0.00006 0.00005 0.00009 0.00014 2.06275 R9 2.06222 0.00008 0.00006 0.00011 0.00016 2.06238 R10 2.06223 0.00008 0.00007 0.00010 0.00017 2.06240 R11 2.06262 0.00006 0.00003 0.00010 0.00013 2.06275 R12 2.06262 0.00006 0.00003 0.00010 0.00013 2.06275 A1 1.79394 -0.00006 0.00038 -0.00090 -0.00052 1.79342 A2 1.79285 0.00003 -0.00004 0.00032 0.00028 1.79313 A3 1.79285 0.00003 -0.00004 0.00033 0.00029 1.79314 A4 1.87160 0.00004 0.00008 0.00001 0.00010 1.87170 A5 1.87228 -0.00004 -0.00023 0.00002 -0.00021 1.87207 A6 1.92920 0.00008 0.00026 0.00031 0.00056 1.92976 A7 1.91013 -0.00002 -0.00007 -0.00012 -0.00019 1.90994 A8 1.93939 -0.00006 -0.00009 -0.00023 -0.00032 1.93907 A9 1.93881 0.00000 0.00005 0.00002 0.00006 1.93887 A10 1.87228 -0.00004 -0.00023 0.00002 -0.00021 1.87207 A11 1.87161 0.00004 0.00008 0.00001 0.00010 1.87170 A12 1.92920 0.00008 0.00026 0.00031 0.00056 1.92976 A13 1.91013 -0.00002 -0.00007 -0.00012 -0.00019 1.90994 A14 1.93881 0.00000 0.00005 0.00002 0.00006 1.93887 A15 1.93939 -0.00006 -0.00009 -0.00023 -0.00032 1.93907 A16 1.92888 0.00011 0.00037 0.00028 0.00066 1.92954 A17 1.87247 -0.00007 -0.00028 -0.00014 -0.00043 1.87205 A18 1.87248 -0.00007 -0.00028 -0.00015 -0.00043 1.87205 A19 1.93886 -0.00001 0.00006 0.00001 0.00007 1.93893 A20 1.93886 -0.00001 0.00006 0.00000 0.00007 1.93893 A21 1.90992 0.00003 0.00004 -0.00001 0.00003 1.90995 D1 3.04386 0.00002 0.00049 0.00043 0.00092 3.04478 D2 -1.18891 0.00000 0.00033 0.00031 0.00064 -1.18827 D3 0.92733 0.00002 0.00040 0.00052 0.00092 0.92825 D4 1.18640 0.00000 0.00043 0.00026 0.00069 1.18709 D5 -3.04637 -0.00002 0.00028 0.00013 0.00041 -3.04596 D6 -0.93013 0.00000 0.00034 0.00035 0.00069 -0.92944 D7 1.18883 0.00000 -0.00033 -0.00028 -0.00060 1.18823 D8 -3.04394 -0.00002 -0.00048 -0.00040 -0.00089 -3.04482 D9 -0.92740 -0.00002 -0.00039 -0.00049 -0.00088 -0.92829 D10 3.04629 0.00002 -0.00027 -0.00010 -0.00037 3.04592 D11 -1.18648 0.00000 -0.00043 -0.00023 -0.00065 -1.18713 D12 0.93005 0.00000 -0.00034 -0.00032 -0.00065 0.92940 D13 0.92911 -0.00003 0.00019 -0.00038 -0.00019 0.92892 D14 3.04535 -0.00001 0.00031 -0.00030 0.00001 3.04536 D15 -1.18713 -0.00004 0.00007 -0.00046 -0.00039 -1.18752 D16 -0.92918 0.00003 -0.00019 0.00038 0.00020 -0.92898 D17 1.18705 0.00004 -0.00007 0.00047 0.00040 1.18746 D18 -3.04542 0.00001 -0.00031 0.00030 0.00000 -3.04542 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001794 0.001800 YES RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-2.873649D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8224 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.8224 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.8224 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0915 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.0915 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0913 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0915 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.0915 -DE/DX = 0.0001 ! ! R9 R(6,9) 1.0913 -DE/DX = 0.0001 ! ! R10 R(10,11) 1.0913 -DE/DX = 0.0001 ! ! R11 R(10,12) 1.0915 -DE/DX = 0.0001 ! ! R12 R(10,13) 1.0915 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 102.7853 -DE/DX = -0.0001 ! ! A2 A(2,1,10) 102.7228 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7227 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2351 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2735 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5348 -DE/DX = 0.0001 ! ! A7 A(3,2,4) 109.4426 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.1191 -DE/DX = -0.0001 ! ! A9 A(4,2,5) 111.0857 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2737 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2351 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5347 -DE/DX = 0.0001 ! ! A13 A(7,6,8) 109.4426 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0856 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.1191 -DE/DX = -0.0001 ! ! A16 A(1,10,11) 110.5167 -DE/DX = 0.0001 ! ! A17 A(1,10,12) 107.2849 -DE/DX = -0.0001 ! ! A18 A(1,10,13) 107.285 -DE/DX = -0.0001 ! ! A19 A(11,10,12) 111.0883 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.0886 -DE/DX = 0.0 ! ! A21 A(12,10,13) 109.4302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 174.4004 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -68.1196 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 53.1321 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 67.9759 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -174.5441 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -53.2924 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 68.1152 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -174.4047 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -53.1363 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 174.5398 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -67.9801 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) 53.2882 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 53.2343 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) 174.4856 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -68.0174 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) -53.2382 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) 68.0132 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) -174.4899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.666085 0.050553 -0.812757 2 6 0 1.010722 -0.045527 -0.105574 3 1 0 1.434046 -1.005554 -0.406374 4 1 0 1.595427 0.763627 -0.546856 5 1 0 0.973505 0.044541 0.981346 6 6 0 -1.315133 1.598342 -0.102754 7 1 0 -0.748177 2.420074 -0.543954 8 1 0 -2.361862 1.677373 -0.401835 9 1 0 -1.216120 1.592043 0.984007 10 6 0 -1.568945 -1.228470 0.119992 11 1 0 -1.455764 -1.070234 1.193794 12 1 0 -2.617316 -1.167537 -0.177607 13 1 0 -1.162157 -2.196060 -0.179426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822367 0.000000 3 H 2.385595 1.091484 0.000000 4 H 2.386130 1.091485 1.782073 0.000000 5 H 2.430452 1.091280 1.800157 1.799798 0.000000 6 C 1.822366 2.848142 3.798743 3.060284 2.971099 7 H 2.386131 3.060243 4.063982 2.869896 3.306642 8 H 2.385595 3.798747 4.648338 4.064001 3.962828 9 H 2.430451 2.971135 3.962834 3.306752 2.681273 10 C 1.822381 2.846913 3.056912 3.798209 2.970949 11 H 2.430227 2.970174 3.303895 3.962660 2.681269 12 H 2.386307 3.798257 4.061048 4.648972 3.963117 13 H 2.386308 3.058047 2.865149 4.061899 3.305864 6 7 8 9 10 6 C 0.000000 7 H 1.091486 0.000000 8 H 1.091484 1.782072 0.000000 9 H 1.091280 1.799797 1.800157 0.000000 10 C 2.846910 3.798204 3.056950 2.970909 0.000000 11 H 2.970204 3.962663 3.303997 2.681261 1.091284 12 H 3.058001 4.061877 2.865144 3.305750 1.091494 13 H 3.798258 4.648973 4.061064 3.963107 1.091494 11 12 13 11 H 0.000000 12 H 1.799837 0.000000 13 H 1.799840 1.781951 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000001 0.000403 -0.521141 2 6 0 1.425027 0.819878 0.265488 3 1 0 2.324528 0.308731 -0.082312 4 1 0 1.437129 1.854146 -0.083057 5 1 0 1.341518 0.772869 1.352552 6 6 0 -1.423113 0.823191 0.265487 7 1 0 -1.432765 1.857506 -0.082995 8 1 0 -2.323807 0.314190 -0.082373 9 1 0 -1.339753 0.775922 1.352551 10 6 0 -0.001914 -1.643607 0.265182 11 1 0 -0.001769 -1.547644 1.352239 12 1 0 -0.893522 -2.168417 -0.082624 13 1 0 0.888428 -2.170522 -0.082681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9114038 5.9065603 3.6676045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16707 -10.41825 -10.41825 -10.41822 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06919 -0.92103 Alpha occ. eigenvalues -- -0.92095 -0.81209 -0.66864 -0.66224 -0.66218 Alpha occ. eigenvalues -- -0.62226 -0.62224 -0.60273 -0.58069 -0.58068 Alpha occ. eigenvalues -- -0.51509 Alpha virt. eigenvalues -- -0.17623 -0.17615 -0.13423 -0.09930 -0.05815 Alpha virt. eigenvalues -- -0.05804 -0.05754 -0.02781 -0.02765 -0.00494 Alpha virt. eigenvalues -- -0.00482 0.01361 0.16085 0.17613 0.17614 Alpha virt. eigenvalues -- 0.23366 0.23369 0.25281 0.37271 0.39637 Alpha virt. eigenvalues -- 0.39642 0.45533 0.48793 0.48798 0.56394 Alpha virt. eigenvalues -- 0.58612 0.59292 0.59308 0.65044 0.65046 Alpha virt. eigenvalues -- 0.65524 0.66935 0.71078 0.71079 0.71740 Alpha virt. eigenvalues -- 0.71747 0.71844 0.80404 0.80407 1.09247 Alpha virt. eigenvalues -- 1.10787 1.10836 1.21617 1.24099 1.24100 Alpha virt. eigenvalues -- 1.31726 1.31734 1.39933 1.74951 1.81885 Alpha virt. eigenvalues -- 1.81894 1.82574 1.82580 1.84392 1.84418 Alpha virt. eigenvalues -- 1.87322 1.87323 1.89739 1.91336 1.91338 Alpha virt. eigenvalues -- 2.15015 2.15018 2.15236 2.15350 2.16399 Alpha virt. eigenvalues -- 2.16413 2.38473 2.42218 2.42238 2.59540 Alpha virt. eigenvalues -- 2.59547 2.62153 2.63320 2.63898 2.63909 Alpha virt. eigenvalues -- 2.93760 2.99042 2.99043 3.18715 3.20255 Alpha virt. eigenvalues -- 3.20258 3.21852 3.22629 3.22642 3.70245 Alpha virt. eigenvalues -- 4.20648 4.23997 4.24002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971331 0.250630 -0.030617 -0.030583 -0.032247 0.250630 2 C 0.250630 5.162843 0.381923 0.381920 0.376171 -0.030094 3 H -0.030617 0.381923 0.462036 -0.014781 -0.018428 0.002100 4 H -0.030583 0.381920 -0.014781 0.461993 -0.018463 -0.000563 5 H -0.032247 0.376171 -0.018428 -0.018463 0.492290 -0.004113 6 C 0.250630 -0.030094 0.002100 -0.000563 -0.004113 5.162844 7 H -0.030583 -0.000564 0.000000 0.001484 -0.000283 0.381920 8 H -0.030617 0.002100 -0.000053 0.000000 0.000005 0.381923 9 H -0.032247 -0.004113 0.000005 -0.000283 0.004039 0.376171 10 C 0.250663 -0.030160 -0.000578 0.002102 -0.004107 -0.030160 11 H -0.032282 -0.004112 -0.000284 0.000005 0.004038 -0.004112 12 H -0.030563 0.002101 0.000001 -0.000053 0.000005 -0.000575 13 H -0.030563 -0.000575 0.001500 0.000001 -0.000283 0.002101 7 8 9 10 11 12 1 S -0.030583 -0.030617 -0.032247 0.250663 -0.032282 -0.030563 2 C -0.000564 0.002100 -0.004113 -0.030160 -0.004112 0.002101 3 H 0.000000 -0.000053 0.000005 -0.000578 -0.000284 0.000001 4 H 0.001484 0.000000 -0.000283 0.002102 0.000005 -0.000053 5 H -0.000283 0.000005 0.004039 -0.004107 0.004038 0.000005 6 C 0.381920 0.381923 0.376171 -0.030160 -0.004112 -0.000575 7 H 0.461994 -0.014781 -0.018462 0.002102 0.000005 0.000001 8 H -0.014781 0.462035 -0.018428 -0.000578 -0.000284 0.001500 9 H -0.018462 -0.018428 0.492290 -0.004107 0.004038 -0.000283 10 C 0.002102 -0.000578 -0.004107 5.162987 0.376173 0.381911 11 H 0.000005 -0.000284 0.004038 0.376173 0.492375 -0.018454 12 H 0.000001 0.001500 -0.000283 0.381911 -0.018454 0.462020 13 H -0.000053 0.000001 0.000005 0.381911 -0.018454 -0.014788 13 1 S -0.030563 2 C -0.000575 3 H 0.001500 4 H 0.000001 5 H -0.000283 6 C 0.002101 7 H -0.000053 8 H 0.000001 9 H 0.000005 10 C 0.381911 11 H -0.018454 12 H -0.014788 13 H 0.462018 Mulliken charges: 1 1 S 0.557049 2 C -0.488070 3 H 0.217175 4 H 0.217221 5 H 0.201375 6 C -0.488071 7 H 0.217220 8 H 0.217177 9 H 0.201375 10 C -0.488158 11 H 0.201348 12 H 0.217179 13 H 0.217180 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557049 2 C 0.147702 6 C 0.147701 10 C 0.147548 Electronic spatial extent (au): = 413.8482 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8880 YY= -22.8930 ZZ= -30.6399 XY= 0.0000 XZ= 0.0000 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5856 YY= 2.5806 ZZ= -5.1662 XY= 0.0000 XZ= 0.0000 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0104 YYY= -3.0056 ZZZ= 5.4594 XYY= -0.0104 XXY= 3.0041 XXZ= -0.7872 XZZ= 0.0000 YZZ= 0.0056 YYZ= -0.7871 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2476 YYYY= -194.0529 ZZZZ= -76.3865 XXXY= 0.0001 XXXZ= 0.0093 YYYX= -0.0001 YYYZ= -2.5762 ZZZX= 0.0000 ZZZY= 0.0090 XXYY= -64.6956 XXZZ= -50.5311 YYZZ= -50.4948 XXYZ= 2.5763 YYXZ= -0.0093 ZZXY= 0.0000 N-N= 1.859677661255D+02 E-N=-1.583560231643D+03 KE= 5.151316345655D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|KYH12 |06-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||kyh12_S(CH3)3_optimisation||1,1|S,-0.6660851829,0.05055277 33,-0.8127571195|C,1.0107219498,-0.0455265307,-0.105573804|H,1.4340462 841,-1.005554377,-0.4063740727|H,1.5954271962,0.7636273709,-0.54685619 07|H,0.9735045511,0.0445410303,0.9813456313|C,-1.3151330708,1.59834178 36,-0.1027536126|H,-0.7481765407,2.4200735932,-0.5439540045|H,-2.36186 20625,1.6773734414,-0.4018354095|H,-1.2161195594,1.5920434647,0.984006 9729|C,-1.5689450724,-1.2284696226,0.1199915271|H,-1.4557635451,-1.070 2339595,1.1937944972|H,-2.6173158519,-1.1675369776,-0.1776073426|H,-1. 1621571613,-2.1960599429,-0.1794260147||Version=EM64W-G09RevD.01|State =1-A|HF=-517.6832732|RMSD=9.161e-009|RMSF=5.914e-005|Dipole=0.0203268, 0.0281114,0.3781166|Quadrupole=1.9047915,1.8886608,-3.7934523,-0.02431 28,-0.3052923,-0.4221349|PG=C01 [X(C3H9S1)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 5 minutes 1.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 14:20:49 2015.