Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3676. 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 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\SMe3plus\631Gdp\JakeHooton_SMe3_o pt_631Gdp_ultrafine_scfconver9.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------- 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=2,6=9,38=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=2,6=9,38=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; ----------------------------------------------- JakeHooton_SMe3_opt_631Gdp_ultrafine_scfconver9 ----------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.83025 1.48075 0.3 H 0.30015 2.37129 -0.03788 H 0.75001 1.33587 1.37741 H 1.86619 1.49321 -0.03915 C 0.86787 -1.45905 0.30003 H 0.35956 -2.36287 -0.03613 H 1.90335 -1.44628 -0.0403 H 0.78505 -1.31481 1.37729 C -1.69777 -0.0217 0.30026 H -2.20399 -0.92567 -0.03864 H -1.53186 -0.01994 1.37757 H -2.22639 0.86969 -0.03789 S -0.00026 -0.00004 -0.5815 Add virtual bond connecting atoms S13 and C5 Dist= 3.61D+00. Add virtual bond connecting atoms S13 and C9 Dist= 3.62D+00. Add virtual bond connecting atoms S13 and C1 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 estimate D2E/DX2 ! ! R2 R(1,3) 1.0901 estimate D2E/DX2 ! ! R3 R(1,4) 1.0901 estimate D2E/DX2 ! ! R4 R(1,13) 1.913 estimate D2E/DX2 ! ! R5 R(5,6) 1.0901 estimate D2E/DX2 ! ! R6 R(5,7) 1.0901 estimate D2E/DX2 ! ! R7 R(5,8) 1.09 estimate D2E/DX2 ! ! R8 R(5,13) 1.913 estimate D2E/DX2 ! ! R9 R(9,10) 1.0901 estimate D2E/DX2 ! ! R10 R(9,11) 1.09 estimate D2E/DX2 ! ! R11 R(9,12) 1.0901 estimate D2E/DX2 ! ! R12 R(9,13) 1.913 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.2813 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8773 estimate D2E/DX2 ! ! A3 A(2,1,13) 106.1663 estimate D2E/DX2 ! ! A4 A(3,1,4) 112.2703 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.6996 estimate D2E/DX2 ! ! A6 A(4,1,13) 106.144 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.8789 estimate D2E/DX2 ! ! A8 A(6,5,8) 112.2755 estimate D2E/DX2 ! ! A9 A(6,5,13) 106.1801 estimate D2E/DX2 ! ! A10 A(7,5,8) 112.2825 estimate D2E/DX2 ! ! A11 A(7,5,13) 106.158 estimate D2E/DX2 ! ! A12 A(8,5,13) 108.6639 estimate D2E/DX2 ! ! A13 A(10,9,11) 112.29 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.8832 estimate D2E/DX2 ! ! A15 A(10,9,13) 106.151 estimate D2E/DX2 ! ! A16 A(11,9,12) 112.2761 estimate D2E/DX2 ! ! A17 A(11,9,13) 108.6919 estimate D2E/DX2 ! ! A18 A(12,9,13) 106.1444 estimate D2E/DX2 ! ! A19 A(1,13,5) 100.4289 estimate D2E/DX2 ! ! A20 A(1,13,9) 100.4633 estimate D2E/DX2 ! ! A21 A(5,13,9) 100.4658 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -172.3672 estimate D2E/DX2 ! ! D2 D(2,1,13,9) -69.5516 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -51.3776 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 51.4381 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 69.5864 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 172.402 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 172.2553 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 69.4417 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -69.6832 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -172.4968 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 51.2839 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -51.5297 estimate D2E/DX2 ! ! D13 D(10,9,13,1) -172.4015 estimate D2E/DX2 ! ! D14 D(10,9,13,5) -69.6158 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -51.4143 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 51.3713 estimate D2E/DX2 ! ! D17 D(12,9,13,1) 69.5526 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 172.3382 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830252 1.480754 0.300003 2 1 0 0.300149 2.371290 -0.037876 3 1 0 0.750010 1.335869 1.377409 4 1 0 1.866188 1.493212 -0.039147 5 6 0 0.867866 -1.459048 0.300028 6 1 0 0.359559 -2.362872 -0.036130 7 1 0 1.903353 -1.446278 -0.040297 8 1 0 0.785053 -1.314805 1.377286 9 6 0 -1.697769 -0.021696 0.300263 10 1 0 -2.203994 -0.925673 -0.038636 11 1 0 -1.531855 -0.019935 1.377569 12 1 0 -2.226389 0.869692 -0.037886 13 16 0 -0.000261 -0.000035 -0.581504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090058 0.000000 3 H 1.090062 1.810388 0.000000 4 H 1.090111 1.795411 1.810315 0.000000 5 C 2.940043 3.886897 2.997699 3.134888 0.000000 6 H 3.886901 4.734535 3.978848 4.139967 1.090081 7 H 3.136059 4.140543 3.328728 2.939725 1.090054 8 H 2.996286 3.978079 2.650906 3.325672 1.090022 9 C 2.940790 3.135665 2.999141 3.887407 2.940827 10 H 3.887443 4.140133 3.980690 4.734700 3.136161 11 H 2.998794 3.328315 2.654263 3.980376 2.998467 12 H 3.135382 2.939080 3.328563 4.139803 3.887368 13 S 1.912993 2.451318 2.486943 2.451034 1.912972 6 7 8 9 10 6 H 0.000000 7 H 1.795400 0.000000 8 H 1.810313 1.810365 0.000000 9 C 3.134783 3.887608 2.999419 0.000000 10 H 2.938937 4.140209 3.330264 1.090087 0.000000 11 H 3.326461 3.980635 2.654195 1.090009 1.810461 12 H 4.139638 4.734817 3.980392 1.090118 1.795505 13 S 2.451510 2.451177 2.486402 1.912986 2.451112 11 12 13 11 H 0.000000 12 H 1.810339 0.000000 13 S 2.486794 2.451039 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830519 1.480604 0.300003 2 1 0 0.300577 2.371236 -0.037876 3 1 0 0.750251 1.335734 1.377409 4 1 0 1.866457 1.492876 -0.039147 5 6 0 0.867603 -1.459204 0.300028 6 1 0 0.359133 -2.362937 -0.036130 7 1 0 1.903092 -1.446621 -0.040297 8 1 0 0.784816 -1.314946 1.377286 9 6 0 -1.697773 -0.021390 0.300263 10 1 0 -2.204161 -0.925276 -0.038636 11 1 0 -1.531858 -0.019659 1.377569 12 1 0 -2.226232 0.870093 -0.037886 13 16 0 -0.000261 -0.000035 -0.581504 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4762906 5.4735472 3.4756736 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 180.2179045003 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= 5.42D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.676973604 A.U. after 13 cycles NFock= 13 Conv=0.37D-09 -V/T= 2.0054 ********************************************************************** 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 -- -89.16327 -10.42229 -10.42229 -10.42228 -8.22021 Alpha occ. eigenvalues -- -6.18261 -6.18261 -6.17732 -1.03986 -0.91003 Alpha occ. eigenvalues -- -0.91000 -0.81694 -0.65869 -0.64942 -0.64940 Alpha occ. eigenvalues -- -0.61990 -0.61985 -0.60422 -0.57133 -0.57132 Alpha occ. eigenvalues -- -0.51872 Alpha virt. eigenvalues -- -0.19692 -0.19685 -0.16196 -0.10041 -0.05816 Alpha virt. eigenvalues -- -0.04809 -0.04808 -0.02942 -0.02940 -0.00153 Alpha virt. eigenvalues -- -0.00130 0.01475 0.15935 0.17711 0.17714 Alpha virt. eigenvalues -- 0.22882 0.22886 0.25923 0.36357 0.39426 Alpha virt. eigenvalues -- 0.39429 0.46320 0.47989 0.48004 0.56649 Alpha virt. eigenvalues -- 0.57386 0.59531 0.59551 0.64587 0.64589 Alpha virt. eigenvalues -- 0.65225 0.67908 0.68834 0.68836 0.71509 Alpha virt. eigenvalues -- 0.72022 0.72027 0.78909 0.78914 1.08398 Alpha virt. eigenvalues -- 1.10676 1.10701 1.21637 1.23432 1.23441 Alpha virt. eigenvalues -- 1.30005 1.30007 1.37028 1.72103 1.81695 Alpha virt. eigenvalues -- 1.81704 1.82080 1.82270 1.82559 1.82568 Alpha virt. eigenvalues -- 1.84413 1.84414 1.87720 1.87721 1.89105 Alpha virt. eigenvalues -- 2.15522 2.15872 2.15881 2.16743 2.17029 Alpha virt. eigenvalues -- 2.17034 2.35661 2.39494 2.39497 2.59728 Alpha virt. eigenvalues -- 2.59729 2.62116 2.63412 2.63944 2.63947 Alpha virt. eigenvalues -- 2.94431 2.99470 2.99476 3.18930 3.20559 Alpha virt. eigenvalues -- 3.20561 3.22273 3.22388 3.22393 3.68542 Alpha virt. eigenvalues -- 4.18950 4.23465 4.23472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135634 0.381036 0.377336 0.381028 -0.023519 0.001556 2 H 0.381036 0.463940 -0.018801 -0.015944 0.001557 -0.000040 3 H 0.377336 -0.018801 0.491385 -0.018814 -0.003175 0.000017 4 H 0.381028 -0.015944 -0.018814 0.463987 -0.000436 -0.000009 5 C -0.023519 0.001557 -0.003175 -0.000436 5.135602 0.381030 6 H 0.001556 -0.000040 0.000017 -0.000009 0.381030 0.463956 7 H -0.000434 -0.000009 -0.000183 0.001228 0.381045 -0.015946 8 H -0.003181 0.000017 0.003599 -0.000183 0.377341 -0.018805 9 C -0.023497 -0.000440 -0.003163 0.001556 -0.023497 -0.000444 10 H 0.001555 -0.000009 0.000016 -0.000040 -0.000439 0.001232 11 H -0.003162 -0.000183 0.003575 0.000016 -0.003162 -0.000183 12 H -0.000440 0.001231 -0.000182 -0.000009 0.001556 -0.000009 13 S 0.241687 -0.028995 -0.031997 -0.029019 0.241668 -0.028975 7 8 9 10 11 12 1 C -0.000434 -0.003181 -0.023497 0.001555 -0.003162 -0.000440 2 H -0.000009 0.000017 -0.000440 -0.000009 -0.000183 0.001231 3 H -0.000183 0.003599 -0.003163 0.000016 0.003575 -0.000182 4 H 0.001228 -0.000183 0.001556 -0.000040 0.000016 -0.000009 5 C 0.381045 0.377341 -0.023497 -0.000439 -0.003162 0.001556 6 H -0.015946 -0.018805 -0.000444 0.001232 -0.000183 -0.000009 7 H 0.463913 -0.018806 0.001555 -0.000009 0.000016 -0.000040 8 H -0.018806 0.491449 -0.003160 -0.000182 0.003577 0.000016 9 C 0.001555 -0.003160 5.135576 0.381036 0.377342 0.381030 10 H -0.000009 -0.000182 0.381036 0.463932 -0.018797 -0.015941 11 H 0.000016 0.003577 0.377342 -0.018797 0.491372 -0.018809 12 H -0.000040 0.000016 0.381030 -0.015941 -0.018809 0.463977 13 S -0.029008 -0.032036 0.241653 -0.029009 -0.032006 -0.029014 13 1 C 0.241687 2 H -0.028995 3 H -0.031997 4 H -0.029019 5 C 0.241668 6 H -0.028975 7 H -0.029008 8 H -0.032036 9 C 0.241653 10 H -0.029009 11 H -0.032006 12 H -0.029014 13 S 15.049337 Mulliken charges: 1 1 C -0.465599 2 H 0.216641 3 H 0.200386 4 H 0.216638 5 C -0.465571 6 H 0.216620 7 H 0.216676 8 H 0.200355 9 C -0.465549 10 H 0.216654 11 H 0.200402 12 H 0.216633 13 S 0.495714 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168066 5 C 0.168080 9 C 0.168141 13 S 0.495714 Electronic spatial extent (au): = 434.7066 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 1.0639 Tot= 1.0639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6739 YY= -22.6774 ZZ= -30.5295 XY= -0.0001 XZ= -0.0008 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6197 YY= 2.6162 ZZ= -5.2359 XY= -0.0001 XZ= -0.0008 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3460 YYY= 0.1254 ZZZ= 5.4196 XYY= 3.3382 XXY= -0.1303 XXZ= -0.4374 XZZ= 0.0057 YZZ= 0.0033 YYZ= -0.4318 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.3174 YYYY= -202.1733 ZZZZ= -83.0730 XXXY= -0.0035 XXXZ= -2.6979 YYYX= -0.0004 YYYZ= 0.0923 ZZZX= 0.0066 ZZZY= 0.0062 XXYY= -67.4061 XXZZ= -53.7422 YYZZ= -53.7460 XXYZ= -0.0932 YYXZ= 2.6781 ZZXY= 0.0011 N-N= 1.802179045003D+02 E-N=-1.572093610050D+03 KE= 5.149124070960D+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 6 -0.009180280 -0.016430674 -0.011060368 2 1 0.000054471 0.000094360 0.000035215 3 1 0.000029446 0.000084766 -0.000350521 4 1 0.000023821 0.000109089 0.000046857 5 6 -0.009668904 0.016184007 -0.011031522 6 1 0.000058346 -0.000072273 0.000024691 7 1 0.000059039 -0.000092117 0.000039012 8 1 0.000061354 -0.000115824 -0.000320928 9 6 0.018835224 0.000267292 -0.011089232 10 1 -0.000110438 0.000019037 0.000054745 11 1 -0.000093240 -0.000011269 -0.000324691 12 1 -0.000106508 -0.000040616 0.000049997 13 16 0.000037670 0.000004222 0.033926746 ------------------------------------------------------------------- Cartesian Forces: Max 0.033926746 RMS 0.008138168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021655744 RMS 0.005274796 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 --- 0.00230 0.00230 0.00230 0.05862 0.07552 Eigenvalues --- 0.07553 0.07555 0.07887 0.07889 0.07890 Eigenvalues --- 0.12683 0.12693 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18911 0.18912 0.18912 0.34799 Eigenvalues --- 0.34800 0.34803 0.34803 0.34806 0.34806 Eigenvalues --- 0.34806 0.34810 0.34812 RFO step: Lambda=-7.34679606D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03909898 RMS(Int)= 0.00033139 Iteration 2 RMS(Cart)= 0.00054578 RMS(Int)= 0.00005842 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00005842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 0.00004 0.00000 0.00011 0.00011 2.06002 R2 2.05992 -0.00036 0.00000 -0.00101 -0.00101 2.05890 R3 2.06001 0.00001 0.00000 0.00003 0.00003 2.06004 R4 3.61503 -0.02166 0.00000 -0.11023 -0.11023 3.50480 R5 2.05995 0.00003 0.00000 0.00007 0.00007 2.06003 R6 2.05990 0.00004 0.00000 0.00012 0.00012 2.06002 R7 2.05984 -0.00034 0.00000 -0.00095 -0.00095 2.05889 R8 3.61499 -0.02164 0.00000 -0.11014 -0.11014 3.50485 R9 2.05997 0.00002 0.00000 0.00005 0.00005 2.06002 R10 2.05982 -0.00033 0.00000 -0.00094 -0.00094 2.05888 R11 2.06002 0.00000 0.00000 0.00001 0.00001 2.06003 R12 3.61502 -0.02165 0.00000 -0.11021 -0.11021 3.50481 A1 1.95968 -0.00008 0.00000 -0.00052 -0.00052 1.95916 A2 1.93517 -0.00012 0.00000 -0.00071 -0.00071 1.93447 A3 1.85295 0.00013 0.00000 0.00076 0.00076 1.85371 A4 1.95949 -0.00007 0.00000 -0.00036 -0.00036 1.95913 A5 1.89717 0.00000 0.00000 0.00002 0.00002 1.89719 A6 1.85256 0.00016 0.00000 0.00098 0.00098 1.85354 A7 1.93520 -0.00011 0.00000 -0.00072 -0.00072 1.93449 A8 1.95958 -0.00008 0.00000 -0.00049 -0.00049 1.95909 A9 1.85319 0.00010 0.00000 0.00057 0.00057 1.85376 A10 1.95970 -0.00009 0.00000 -0.00050 -0.00050 1.95920 A11 1.85281 0.00013 0.00000 0.00078 0.00077 1.85358 A12 1.89654 0.00009 0.00000 0.00054 0.00054 1.89708 A13 1.95983 -0.00009 0.00000 -0.00058 -0.00058 1.95925 A14 1.93528 -0.00013 0.00000 -0.00074 -0.00074 1.93454 A15 1.85268 0.00016 0.00000 0.00093 0.00093 1.85361 A16 1.95959 -0.00008 0.00000 -0.00045 -0.00045 1.95914 A17 1.89703 0.00001 0.00000 0.00005 0.00005 1.89708 A18 1.85257 0.00016 0.00000 0.00099 0.00099 1.85356 A19 1.75281 0.00102 0.00000 0.01504 0.01483 1.76765 A20 1.75342 0.00095 0.00000 0.01455 0.01434 1.76776 A21 1.75346 0.00094 0.00000 0.01446 0.01425 1.76771 D1 -3.00838 -0.00071 0.00000 -0.01116 -0.01121 -3.01958 D2 -1.21390 0.00072 0.00000 0.01076 0.01081 -1.20310 D3 -0.89671 -0.00073 0.00000 -0.01133 -0.01137 -0.90808 D4 0.89776 0.00071 0.00000 0.01059 0.01064 0.90840 D5 1.21451 -0.00072 0.00000 -0.01119 -0.01123 1.20328 D6 3.00898 0.00072 0.00000 0.01073 0.01078 3.01976 D7 3.00642 0.00073 0.00000 0.01164 0.01168 3.01810 D8 1.21199 -0.00071 0.00000 -0.01036 -0.01041 1.20158 D9 -1.21620 0.00072 0.00000 0.01146 0.01151 -1.20469 D10 -3.01064 -0.00073 0.00000 -0.01053 -0.01058 -3.02121 D11 0.89507 0.00073 0.00000 0.01160 0.01165 0.90672 D12 -0.89936 -0.00071 0.00000 -0.01039 -0.01044 -0.90980 D13 -3.00897 -0.00074 0.00000 -0.01105 -0.01110 -3.02007 D14 -1.21503 0.00076 0.00000 0.01135 0.01139 -1.20363 D15 -0.89735 -0.00075 0.00000 -0.01119 -0.01123 -0.90858 D16 0.89660 0.00074 0.00000 0.01121 0.01126 0.90785 D17 1.21392 -0.00075 0.00000 -0.01113 -0.01117 1.20275 D18 3.00787 0.00075 0.00000 0.01127 0.01132 3.01919 Item Value Threshold Converged? Maximum Force 0.021656 0.000450 NO RMS Force 0.005275 0.000300 NO Maximum Displacement 0.085739 0.001800 NO RMS Displacement 0.039517 0.001200 NO Predicted change in Energy=-3.820004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809728 1.444462 0.298544 2 1 0 0.278191 2.331951 -0.045239 3 1 0 0.735295 1.310979 1.377296 4 1 0 1.844002 1.454237 -0.045773 5 6 0 0.846308 -1.423263 0.298733 6 1 0 0.336616 -2.323983 -0.043724 7 1 0 1.880134 -1.407621 -0.046689 8 1 0 0.769644 -1.290773 1.377446 9 6 0 -1.655608 -0.021117 0.299067 10 1 0 -2.158623 -0.924919 -0.045124 11 1 0 -1.502332 -0.019488 1.377741 12 1 0 -2.181152 0.870011 -0.044532 13 16 0 -0.000043 -0.000001 -0.536662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090117 0.000000 3 H 1.089525 1.809678 0.000000 4 H 1.090125 1.795034 1.809663 0.000000 5 C 2.867959 3.813490 2.941378 3.064977 0.000000 6 H 3.813418 4.656300 3.923161 4.067820 1.090118 7 H 3.065833 4.068246 3.275542 2.862086 1.090118 8 H 2.940603 3.922969 2.601978 3.273359 1.089520 9 C 2.868067 3.065135 2.941680 3.813510 2.868030 10 H 3.813553 4.067587 3.923937 4.656328 3.065321 11 H 2.941673 3.274813 2.603290 3.923801 2.941250 12 H 3.064810 2.861055 3.274402 4.067332 3.813456 13 S 1.854662 2.399356 2.433644 2.399225 1.854689 6 7 8 9 10 6 H 0.000000 7 H 1.795041 0.000000 8 H 1.809630 1.809697 0.000000 9 C 3.064254 3.813582 2.942240 0.000000 10 H 2.860699 4.067501 3.276019 1.090114 0.000000 11 H 3.273070 3.923900 2.603467 1.089511 1.809715 12 H 4.067032 4.656356 3.924054 1.090122 1.795072 13 S 2.399421 2.399277 2.433582 1.854666 2.399282 11 12 13 11 H 0.000000 12 H 1.809659 0.000000 13 S 2.433556 2.399239 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134708 1.205973 0.283361 2 1 0 0.833395 2.195609 -0.060422 3 1 0 1.030224 1.094434 1.362113 4 1 0 2.140690 0.965517 -0.060956 5 6 0 0.477193 -1.585596 0.283550 6 1 0 -0.235059 -2.336448 -0.058907 7 1 0 1.484157 -1.820251 -0.061872 8 1 0 0.434819 -1.438506 1.362264 9 6 0 -1.611729 0.379602 0.283884 10 1 0 -2.318247 -0.375855 -0.060307 11 1 0 -1.462602 0.344142 1.362558 12 1 0 -1.906347 1.371320 -0.059715 13 16 0 -0.000129 0.000010 -0.551845 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7738496 5.7735222 3.6388573 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 184.3196380968 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= 4.56D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\SMe3plus\631Gdp\JakeHooton_SMe3_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992573 0.000009 -0.000001 0.121651 Ang= 13.97 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.681997735 A.U. after 12 cycles NFock= 12 Conv=0.38D-09 -V/T= 2.0051 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 6 -0.005430840 -0.009710689 -0.006882148 2 1 0.001154783 0.001463600 0.000831350 3 1 0.001018743 0.001817647 0.000840977 4 1 0.000643965 0.001755706 0.000839091 5 6 -0.005700318 0.009577241 -0.006877379 6 1 0.001190103 -0.001426900 0.000823749 7 1 0.000692597 -0.001736916 0.000841748 8 1 0.001063753 -0.001790875 0.000833305 9 6 0.011131512 0.000160747 -0.006886180 10 1 -0.001852748 0.000269313 0.000838714 11 1 -0.002094918 -0.000029719 0.000846811 12 1 -0.001845505 -0.000320899 0.000836259 13 16 0.000028873 -0.000028257 0.013113704 ------------------------------------------------------------------- Cartesian Forces: Max 0.013113704 RMS 0.004315468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006778177 RMS 0.002179022 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= -5.02D-03 DEPred=-3.82D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9462D-01 Trust test= 1.32D+00 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.05036 0.07548 Eigenvalues --- 0.07548 0.07549 0.07865 0.07880 0.07881 Eigenvalues --- 0.10902 0.12936 0.12937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18911 0.18912 0.21175 0.34799 Eigenvalues --- 0.34800 0.34803 0.34803 0.34806 0.34806 Eigenvalues --- 0.34808 0.34811 0.34903 RFO step: Lambda=-1.27636313D-03 EMin= 2.29999877D-03 Quartic linear search produced a step of 0.40898. Iteration 1 RMS(Cart)= 0.02018576 RMS(Int)= 0.00068609 Iteration 2 RMS(Cart)= 0.00088874 RMS(Int)= 0.00023289 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06002 0.00037 0.00005 0.00145 0.00150 2.06152 R2 2.05890 0.00054 -0.00041 0.00244 0.00203 2.06093 R3 2.06004 0.00036 0.00001 0.00145 0.00146 2.06149 R4 3.50480 -0.00675 -0.04508 -0.01702 -0.06210 3.44270 R5 2.06003 0.00036 0.00003 0.00144 0.00147 2.06150 R6 2.06002 0.00037 0.00005 0.00144 0.00149 2.06152 R7 2.05889 0.00053 -0.00039 0.00239 0.00200 2.06090 R8 3.50485 -0.00678 -0.04505 -0.01725 -0.06229 3.44256 R9 2.06002 0.00037 0.00002 0.00147 0.00149 2.06151 R10 2.05888 0.00055 -0.00038 0.00244 0.00206 2.06094 R11 2.06003 0.00036 0.00000 0.00146 0.00146 2.06149 R12 3.50481 -0.00673 -0.04507 -0.01687 -0.06195 3.44286 A1 1.95916 -0.00209 -0.00021 -0.01709 -0.01758 1.94158 A2 1.93447 -0.00215 -0.00029 -0.02077 -0.02125 1.91321 A3 1.85371 0.00220 0.00031 0.01849 0.01857 1.87228 A4 1.95913 -0.00210 -0.00015 -0.01714 -0.01757 1.94156 A5 1.89719 0.00258 0.00001 0.02342 0.02315 1.92034 A6 1.85354 0.00222 0.00040 0.01861 0.01878 1.87232 A7 1.93449 -0.00215 -0.00029 -0.02074 -0.02122 1.91327 A8 1.95909 -0.00209 -0.00020 -0.01702 -0.01750 1.94158 A9 1.85376 0.00219 0.00023 0.01846 0.01846 1.87222 A10 1.95920 -0.00210 -0.00020 -0.01711 -0.01760 1.94160 A11 1.85358 0.00222 0.00032 0.01865 0.01874 1.87232 A12 1.89708 0.00258 0.00022 0.02326 0.02320 1.92029 A13 1.95925 -0.00211 -0.00024 -0.01719 -0.01772 1.94153 A14 1.93454 -0.00216 -0.00030 -0.02083 -0.02133 1.91320 A15 1.85361 0.00221 0.00038 0.01856 0.01871 1.87232 A16 1.95914 -0.00210 -0.00018 -0.01715 -0.01762 1.94152 A17 1.89708 0.00259 0.00002 0.02354 0.02328 1.92037 A18 1.85356 0.00222 0.00040 0.01862 0.01879 1.87235 A19 1.76765 0.00100 0.00607 0.01757 0.02299 1.79064 A20 1.76776 0.00099 0.00586 0.01757 0.02278 1.79053 A21 1.76771 0.00099 0.00583 0.01763 0.02280 1.79051 D1 -3.01958 -0.00094 -0.00458 -0.01529 -0.02004 -3.03962 D2 -1.20310 0.00061 0.00442 0.01223 0.01675 -1.18635 D3 -0.90808 -0.00078 -0.00465 -0.01235 -0.01713 -0.92521 D4 0.90840 0.00077 0.00435 0.01517 0.01965 0.92806 D5 1.20328 -0.00061 -0.00459 -0.00940 -0.01409 1.18919 D6 3.01976 0.00094 0.00441 0.01812 0.02270 3.04246 D7 3.01810 0.00094 0.00478 0.01540 0.02034 3.03845 D8 1.20158 -0.00060 -0.00426 -0.01207 -0.01642 1.18516 D9 -1.20469 0.00061 0.00471 0.00956 0.01436 -1.19033 D10 -3.02121 -0.00094 -0.00433 -0.01791 -0.02241 -3.04362 D11 0.90672 0.00078 0.00476 0.01248 0.01737 0.92410 D12 -0.90980 -0.00077 -0.00427 -0.01499 -0.01939 -0.92919 D13 -3.02007 -0.00095 -0.00454 -0.01679 -0.02149 -3.04157 D14 -1.20363 0.00061 0.00466 0.01068 0.01544 -1.18820 D15 -0.90858 -0.00078 -0.00459 -0.01387 -0.01859 -0.92718 D16 0.90785 0.00078 0.00460 0.01361 0.01834 0.92619 D17 1.20275 -0.00061 -0.00457 -0.01086 -0.01553 1.18722 D18 3.01919 0.00095 0.00463 0.01661 0.02141 3.04059 Item Value Threshold Converged? Maximum Force 0.006778 0.000450 NO RMS Force 0.002179 0.000300 NO Maximum Displacement 0.077501 0.001800 NO RMS Displacement 0.020032 0.001200 NO Predicted change in Energy=-1.353741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802845 1.432114 0.294145 2 1 0 0.281119 2.326262 -0.049923 3 1 0 0.751380 1.337568 1.379417 4 1 0 1.837115 1.455529 -0.051965 5 6 0 0.839045 -1.411095 0.294408 6 1 0 0.339470 -2.318208 -0.048559 7 1 0 1.873283 -1.408908 -0.052619 8 1 0 0.786142 -1.317034 1.379635 9 6 0 -1.641298 -0.020926 0.294247 10 1 0 -2.155609 -0.918860 -0.051103 11 1 0 -1.533649 -0.019953 1.379522 12 1 0 -2.177994 0.864046 -0.050473 13 16 0 0.000315 -0.000060 -0.495651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090909 0.000000 3 H 1.090598 1.800466 0.000000 4 H 1.090896 1.783061 1.800442 0.000000 5 C 2.843439 3.794428 2.956362 3.055102 0.000000 6 H 3.794349 4.644838 3.946326 4.060055 1.090898 7 H 3.055731 4.060357 3.294317 2.864665 1.090908 8 H 2.955737 3.946174 2.654829 3.292587 1.090580 9 C 2.843442 3.053430 2.957703 3.794620 2.843356 10 H 3.794565 4.058135 3.948219 4.645381 3.054444 11 H 2.957321 3.292631 2.657860 3.948195 2.956759 12 H 3.053991 2.860998 3.293940 4.058442 3.794435 13 S 1.821800 2.385225 2.422649 2.385253 1.821724 6 7 8 9 10 6 H 0.000000 7 H 1.783095 0.000000 8 H 1.800446 1.800464 0.000000 9 C 3.052616 3.794614 2.958112 0.000000 10 H 2.860699 4.058586 3.295368 1.090901 0.000000 11 H 3.290891 3.948089 2.657789 1.090601 1.800432 12 H 4.057631 4.645339 3.948217 1.090895 1.783047 13 S 2.385105 2.385192 2.422528 1.821886 2.385335 11 12 13 11 H 0.000000 12 H 1.800422 0.000000 13 S 2.422749 2.385349 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640728 0.056159 0.266231 2 1 0 2.134830 0.965864 -0.077838 3 1 0 1.533198 0.051150 1.351503 4 1 0 2.196968 -0.816113 -0.079879 5 6 0 -0.771752 -1.448862 0.266494 6 1 0 -1.806437 -1.491967 -0.076473 7 1 0 -0.233680 -2.332113 -0.080533 8 1 0 -0.718748 -1.354858 1.351721 9 6 0 -0.868948 1.392832 0.266332 10 1 0 -1.903422 1.367087 -0.079018 11 1 0 -0.812305 1.301284 1.351607 12 1 0 -0.390452 2.310579 -0.078388 13 16 0 -0.000008 -0.000105 -0.523565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9189031 5.9185205 3.6797515 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 186.1329829931 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\SMe3plus\631Gdp\JakeHooton_SMe3_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.924588 0.000041 0.000041 0.380969 Ang= 44.79 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683243703 A.U. after 11 cycles NFock= 11 Conv=0.28D-09 -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 6 -0.000471807 -0.000833452 -0.000020195 2 1 -0.000023125 0.000435667 -0.000033588 3 1 0.000380595 0.000686569 0.000612108 4 1 0.000393037 0.000201245 -0.000033292 5 6 -0.000472291 0.000825624 -0.000018210 6 1 -0.000007672 -0.000447414 -0.000034701 7 1 0.000390035 -0.000196434 -0.000026151 8 1 0.000397304 -0.000684281 0.000631875 9 6 0.000979592 0.000010498 -0.000003995 10 1 -0.000360111 -0.000245010 -0.000037287 11 1 -0.000782538 -0.000013694 0.000607608 12 1 -0.000367802 0.000238561 -0.000040139 13 16 -0.000055218 0.000022122 -0.001604033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604033 RMS 0.000494124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249921 RMS 0.000446584 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.25D-03 DEPred=-1.35D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.4853D-01 4.8668D-01 Trust test= 9.20D-01 RLast= 1.62D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.04918 0.07290 Eigenvalues --- 0.07291 0.07291 0.07591 0.07680 0.07681 Eigenvalues --- 0.11280 0.13347 0.13349 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16224 0.18911 0.18912 0.22631 0.34799 Eigenvalues --- 0.34800 0.34803 0.34804 0.34806 0.34806 Eigenvalues --- 0.34808 0.34811 0.35008 RFO step: Lambda=-5.03033670D-05 EMin= 2.29999591D-03 Quartic linear search produced a step of 0.02736. Iteration 1 RMS(Cart)= 0.00608057 RMS(Int)= 0.00002489 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06152 0.00038 0.00004 0.00103 0.00107 2.06259 R2 2.06093 0.00053 0.00006 0.00142 0.00147 2.06240 R3 2.06149 0.00039 0.00004 0.00106 0.00110 2.06259 R4 3.44270 0.00074 -0.00170 0.00292 0.00122 3.44392 R5 2.06150 0.00039 0.00004 0.00106 0.00110 2.06260 R6 2.06152 0.00038 0.00004 0.00103 0.00107 2.06259 R7 2.06090 0.00055 0.00005 0.00147 0.00153 2.06242 R8 3.44256 0.00077 -0.00170 0.00310 0.00140 3.44396 R9 2.06151 0.00038 0.00004 0.00104 0.00108 2.06259 R10 2.06094 0.00053 0.00006 0.00141 0.00146 2.06240 R11 2.06149 0.00039 0.00004 0.00106 0.00110 2.06259 R12 3.44286 0.00071 -0.00169 0.00276 0.00106 3.44393 A1 1.94158 -0.00052 -0.00048 -0.00192 -0.00242 1.93916 A2 1.91321 -0.00028 -0.00058 -0.00216 -0.00275 1.91047 A3 1.87228 0.00006 0.00051 -0.00060 -0.00010 1.87217 A4 1.94156 -0.00051 -0.00048 -0.00192 -0.00242 1.93914 A5 1.92034 0.00124 0.00063 0.00738 0.00800 1.92834 A6 1.87232 0.00005 0.00051 -0.00067 -0.00016 1.87216 A7 1.91327 -0.00029 -0.00058 -0.00224 -0.00282 1.91044 A8 1.94158 -0.00052 -0.00048 -0.00197 -0.00247 1.93912 A9 1.87222 0.00007 0.00051 -0.00058 -0.00009 1.87213 A10 1.94160 -0.00052 -0.00048 -0.00194 -0.00244 1.93916 A11 1.87232 0.00006 0.00051 -0.00063 -0.00013 1.87219 A12 1.92029 0.00125 0.00063 0.00748 0.00810 1.92839 A13 1.94153 -0.00051 -0.00048 -0.00190 -0.00240 1.93913 A14 1.91320 -0.00027 -0.00058 -0.00213 -0.00272 1.91048 A15 1.87232 0.00005 0.00051 -0.00069 -0.00019 1.87213 A16 1.94152 -0.00051 -0.00048 -0.00186 -0.00236 1.93916 A17 1.92037 0.00124 0.00064 0.00738 0.00800 1.92837 A18 1.87235 0.00005 0.00051 -0.00070 -0.00019 1.87215 A19 1.79064 0.00008 0.00063 0.00103 0.00164 1.79228 A20 1.79053 0.00009 0.00062 0.00110 0.00170 1.79223 A21 1.79051 0.00008 0.00062 0.00105 0.00165 1.79216 D1 -3.03962 -0.00020 -0.00055 -0.00406 -0.00462 -3.04423 D2 -1.18635 -0.00007 0.00046 -0.00231 -0.00185 -1.18820 D3 -0.92521 -0.00007 -0.00047 -0.00245 -0.00292 -0.92814 D4 0.92806 0.00007 0.00054 -0.00070 -0.00016 0.92790 D5 1.18919 0.00006 -0.00039 -0.00089 -0.00127 1.18792 D6 3.04246 0.00020 0.00062 0.00086 0.00149 3.04395 D7 3.03845 0.00021 0.00056 0.00552 0.00609 3.04453 D8 1.18516 0.00007 -0.00045 0.00373 0.00328 1.18844 D9 -1.19033 -0.00006 0.00039 0.00229 0.00268 -1.18765 D10 -3.04362 -0.00020 -0.00061 0.00050 -0.00012 -3.04374 D11 0.92410 0.00008 0.00048 0.00391 0.00439 0.92849 D12 -0.92919 -0.00006 -0.00053 0.00212 0.00159 -0.92760 D13 -3.04157 -0.00020 -0.00059 -0.00298 -0.00358 -3.04514 D14 -1.18820 -0.00007 0.00042 -0.00124 -0.00082 -1.18902 D15 -0.92718 -0.00007 -0.00051 -0.00140 -0.00191 -0.92909 D16 0.92619 0.00006 0.00050 0.00034 0.00084 0.92704 D17 1.18722 0.00007 -0.00042 0.00022 -0.00020 1.18702 D18 3.04059 0.00020 0.00059 0.00196 0.00255 3.04314 Item Value Threshold Converged? Maximum Force 0.001250 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.022112 0.001800 NO RMS Displacement 0.006085 0.001200 NO Predicted change in Energy=-2.624736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803643 1.433581 0.294160 2 1 0 0.283362 2.327930 -0.053359 3 1 0 0.756214 1.348767 1.381203 4 1 0 1.838019 1.456422 -0.053500 5 6 0 0.839820 -1.412579 0.294808 6 1 0 0.342604 -2.320010 -0.052569 7 1 0 1.874522 -1.409152 -0.052609 8 1 0 0.789964 -1.328735 1.381828 9 6 0 -1.642998 -0.020895 0.295419 10 1 0 -2.157947 -0.918202 -0.052413 11 1 0 -1.545021 -0.020478 1.382387 12 1 0 -2.179912 0.863939 -0.051150 13 16 0 -0.000108 -0.000113 -0.493122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091477 0.000000 3 H 1.091377 1.800088 0.000000 4 H 1.091477 1.782270 1.800073 0.000000 5 C 2.846390 3.797666 2.968547 3.057594 0.000000 6 H 3.797660 4.648317 3.960643 4.061736 1.091479 7 H 3.057477 4.061721 3.303414 2.865807 1.091475 8 H 2.968770 3.960758 2.677715 3.303889 1.091387 9 C 2.846323 3.057693 2.968353 3.797590 2.846255 10 H 3.797632 4.061694 3.960648 4.648288 3.058035 11 H 2.968964 3.304447 2.677782 3.960804 2.967868 12 H 3.057013 2.865482 3.302655 4.061380 3.797499 13 S 1.822445 2.386112 2.429937 2.386100 1.822464 6 7 8 9 10 6 H 0.000000 7 H 1.782254 0.000000 8 H 1.800069 1.800095 0.000000 9 C 3.057718 3.797542 2.968170 0.000000 10 H 2.866674 4.062245 3.303901 1.091475 0.000000 11 H 3.303040 3.959912 2.676507 1.091375 1.800066 12 H 4.062095 4.648158 3.959975 1.091475 1.782276 13 S 2.386097 2.386143 2.429997 1.822449 2.386081 11 12 13 11 H 0.000000 12 H 1.800086 0.000000 13 S 2.429961 2.386099 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576358 -0.464414 0.265839 2 1 0 2.332656 0.241687 -0.081661 3 1 0 1.482765 -0.436695 1.352842 4 1 0 1.828861 -1.467897 -0.081418 5 6 0 -1.190425 -1.132882 0.265805 6 1 0 -2.185619 -0.850118 -0.081986 7 1 0 -0.956777 -2.141001 -0.081215 8 1 0 -1.120126 -1.065273 1.352825 9 6 0 -0.385982 1.597327 0.265802 10 1 0 -1.375251 1.899632 -0.082448 11 1 0 -0.364130 1.502247 1.352807 12 1 0 0.357340 2.317527 -0.080758 13 16 0 0.000036 -0.000019 -0.522104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9097239 5.9092369 3.6702071 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 185.9810476285 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= 4.29D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\SMe3plus\631Gdp\JakeHooton_SMe3_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987172 0.000051 0.000121 0.159663 Ang= 18.37 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683274576 A.U. after 10 cycles NFock= 10 Conv=0.35D-09 -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 6 -0.000037748 -0.000068658 0.000061629 2 1 -0.000008586 0.000061022 -0.000020743 3 1 0.000047476 0.000082434 0.000014925 4 1 0.000058478 0.000030438 -0.000021525 5 6 -0.000034743 0.000055229 0.000053730 6 1 -0.000005145 -0.000064385 -0.000020763 7 1 0.000059648 -0.000025752 -0.000020995 8 1 0.000046299 -0.000075520 0.000017833 9 6 0.000058117 -0.000006152 0.000046729 10 1 -0.000054698 -0.000038525 -0.000020760 11 1 -0.000093433 0.000001757 0.000022856 12 1 -0.000059407 0.000034827 -0.000021603 13 16 0.000023743 0.000013285 -0.000091313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093433 RMS 0.000047195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148969 RMS 0.000061734 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.09D-05 DEPred=-2.62D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1247D-02 Trust test= 1.18D+00 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00231 0.04619 0.07230 Eigenvalues --- 0.07230 0.07230 0.07505 0.07677 0.07677 Eigenvalues --- 0.11624 0.13378 0.13380 0.15839 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.18911 0.18916 0.21049 0.34521 Eigenvalues --- 0.34799 0.34801 0.34803 0.34805 0.34806 Eigenvalues --- 0.34807 0.34811 0.35081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.24686626D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15374 -0.15374 Iteration 1 RMS(Cart)= 0.00173230 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06259 0.00006 0.00016 0.00004 0.00021 2.06280 R2 2.06240 0.00001 0.00023 -0.00020 0.00002 2.06243 R3 2.06259 0.00006 0.00017 0.00005 0.00022 2.06281 R4 3.44392 0.00012 0.00019 0.00017 0.00036 3.44428 R5 2.06260 0.00006 0.00017 0.00005 0.00022 2.06281 R6 2.06259 0.00006 0.00016 0.00005 0.00022 2.06281 R7 2.06242 0.00001 0.00023 -0.00020 0.00004 2.06246 R8 3.44396 0.00013 0.00021 0.00018 0.00040 3.44436 R9 2.06259 0.00006 0.00017 0.00005 0.00022 2.06281 R10 2.06240 0.00002 0.00022 -0.00017 0.00006 2.06246 R11 2.06259 0.00006 0.00017 0.00005 0.00022 2.06281 R12 3.44393 0.00015 0.00016 0.00036 0.00052 3.44445 A1 1.93916 -0.00005 -0.00037 0.00015 -0.00022 1.93894 A2 1.91047 -0.00004 -0.00042 -0.00006 -0.00048 1.90999 A3 1.87217 -0.00001 -0.00002 -0.00014 -0.00015 1.87202 A4 1.93914 -0.00005 -0.00037 0.00014 -0.00023 1.93890 A5 1.92834 0.00015 0.00123 -0.00003 0.00120 1.92954 A6 1.87216 0.00000 -0.00003 -0.00008 -0.00011 1.87205 A7 1.91044 -0.00004 -0.00043 -0.00002 -0.00046 1.90998 A8 1.93912 -0.00005 -0.00038 0.00016 -0.00022 1.93890 A9 1.87213 0.00000 -0.00001 -0.00009 -0.00011 1.87203 A10 1.93916 -0.00005 -0.00037 0.00015 -0.00022 1.93894 A11 1.87219 0.00000 -0.00002 -0.00009 -0.00011 1.87209 A12 1.92839 0.00014 0.00125 -0.00013 0.00111 1.92950 A13 1.93913 -0.00005 -0.00037 0.00013 -0.00024 1.93889 A14 1.91048 -0.00004 -0.00042 -0.00008 -0.00050 1.90998 A15 1.87213 0.00001 -0.00003 -0.00004 -0.00007 1.87206 A16 1.93916 -0.00006 -0.00036 0.00010 -0.00027 1.93890 A17 1.92837 0.00014 0.00123 -0.00009 0.00114 1.92951 A18 1.87215 0.00001 -0.00003 -0.00003 -0.00006 1.87209 A19 1.79228 0.00004 0.00025 0.00073 0.00098 1.79326 A20 1.79223 0.00005 0.00026 0.00077 0.00103 1.79326 A21 1.79216 0.00004 0.00025 0.00072 0.00097 1.79313 D1 -3.04423 -0.00006 -0.00071 0.00043 -0.00028 -3.04451 D2 -1.18820 0.00001 -0.00028 0.00165 0.00136 -1.18684 D3 -0.92814 -0.00003 -0.00045 0.00051 0.00006 -0.92807 D4 0.92790 0.00004 -0.00002 0.00173 0.00170 0.92960 D5 1.18792 -0.00001 -0.00020 0.00061 0.00042 1.18834 D6 3.04395 0.00006 0.00023 0.00183 0.00206 3.04601 D7 3.04453 0.00006 0.00094 -0.00035 0.00059 3.04512 D8 1.18844 -0.00002 0.00050 -0.00161 -0.00110 1.18734 D9 -1.18765 0.00002 0.00041 -0.00047 -0.00006 -1.18771 D10 -3.04374 -0.00006 -0.00002 -0.00172 -0.00174 -3.04549 D11 0.92849 0.00004 0.00068 -0.00041 0.00026 0.92875 D12 -0.92760 -0.00004 0.00024 -0.00167 -0.00142 -0.92902 D13 -3.04514 -0.00005 -0.00055 0.00040 -0.00015 -3.04529 D14 -1.18902 0.00002 -0.00013 0.00162 0.00150 -1.18752 D15 -0.92909 -0.00003 -0.00029 0.00048 0.00019 -0.92890 D16 0.92704 0.00004 0.00013 0.00171 0.00184 0.92888 D17 1.18702 -0.00001 -0.00003 0.00053 0.00050 1.18752 D18 3.04314 0.00006 0.00039 0.00176 0.00215 3.04529 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.006012 0.001800 NO RMS Displacement 0.001732 0.001200 NO Predicted change in Energy=-8.292009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804165 1.434278 0.294618 2 1 0 0.283323 2.328396 -0.053001 3 1 0 0.758458 1.350836 1.381852 4 1 0 1.838184 1.457493 -0.054443 5 6 0 0.840215 -1.413311 0.295013 6 1 0 0.342568 -2.320457 -0.052854 7 1 0 1.874665 -1.410101 -0.053512 8 1 0 0.791789 -1.331080 1.382240 9 6 0 -1.643871 -0.020856 0.295426 10 1 0 -2.158229 -0.918582 -0.052557 11 1 0 -1.548203 -0.019556 1.382629 12 1 0 -2.180935 0.863423 -0.052694 13 16 0 0.000033 -0.000008 -0.491635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091587 0.000000 3 H 1.091389 1.800050 0.000000 4 H 1.091594 1.782152 1.800036 0.000000 5 C 2.847817 3.798896 2.971264 3.059342 0.000000 6 H 3.798926 4.649231 3.963551 4.063222 1.091594 7 H 3.059028 4.063094 3.305898 2.867826 1.091590 8 H 2.971578 3.963612 2.682123 3.306832 1.091407 9 C 2.847858 3.058507 2.972044 3.799030 2.847738 10 H 3.798981 4.062517 3.964196 4.649414 3.058795 11 H 2.971706 3.305813 2.683031 3.964147 2.971532 12 H 3.058974 2.866830 3.306890 4.062787 3.798916 13 S 1.822635 2.386236 2.431038 2.386261 1.822675 6 7 8 9 10 6 H 0.000000 7 H 1.782153 0.000000 8 H 1.800044 1.800069 0.000000 9 C 3.058661 3.798928 2.971581 0.000000 10 H 2.866922 4.062736 3.306267 1.091590 0.000000 11 H 3.306021 3.963855 2.682472 1.091405 1.800039 12 H 4.062655 4.649388 3.963832 1.091593 1.782150 13 S 2.386282 2.386327 2.431057 1.822724 2.386349 11 12 13 11 H 0.000000 12 H 1.800043 0.000000 13 S 2.431108 2.386379 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620974 0.275298 0.265481 2 1 0 1.989637 1.242156 -0.082131 3 1 0 1.527022 0.258563 1.352691 4 1 0 2.288639 -0.514733 -0.083304 5 6 0 -0.572110 -1.541414 0.265429 6 1 0 -1.590454 -1.724035 -0.082714 7 1 0 0.080259 -2.344347 -0.082824 8 1 0 -0.538859 -1.451970 1.352656 9 6 0 -1.048965 1.266115 0.265414 10 1 0 -2.070476 1.102414 -0.082848 11 1 0 -0.988176 1.192604 1.352642 12 1 0 -0.698148 2.239417 -0.082705 13 16 0 0.000073 -0.000004 -0.521213 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071648 5.9067219 3.6663167 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 185.9374071547 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\SMe3plus\631Gdp\JakeHooton_SMe3_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974258 -0.000017 -0.000029 -0.225435 Ang= -26.06 deg. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683273200 A.U. after 9 cycles NFock= 9 Conv=0.21D-09 -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 6 0.000006260 0.000002835 0.000028074 2 1 -0.000003835 -0.000008244 -0.000007504 3 1 -0.000000429 0.000009373 0.000006615 4 1 -0.000009817 -0.000012176 -0.000007171 5 6 -0.000003570 0.000003548 0.000032173 6 1 -0.000003550 0.000014324 -0.000008552 7 1 -0.000006831 0.000011257 -0.000007918 8 1 0.000005162 -0.000002312 -0.000013724 9 6 0.000010838 0.000006687 0.000032977 10 1 0.000017313 0.000000120 -0.000011037 11 1 -0.000003302 0.000007986 -0.000008431 12 1 0.000017416 -0.000002508 -0.000011136 13 16 -0.000025655 -0.000030891 -0.000024365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032977 RMS 0.000014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037297 RMS 0.000013379 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.38D-06 DEPred=-8.29D-07 R=-1.66D+00 Trust test=-1.66D+00 RLast= 5.95D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00233 0.04610 0.07214 Eigenvalues --- 0.07221 0.07222 0.07293 0.07678 0.07679 Eigenvalues --- 0.11316 0.13391 0.13408 0.14874 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16018 0.18910 0.18946 0.23291 0.34670 Eigenvalues --- 0.34799 0.34801 0.34803 0.34805 0.34806 Eigenvalues --- 0.34811 0.34932 0.35346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.28546486D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87316 0.15495 -0.02811 Iteration 1 RMS(Cart)= 0.00058367 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06243 0.00001 0.00004 -0.00002 0.00002 2.06245 R3 2.06281 -0.00001 0.00000 -0.00001 -0.00001 2.06280 R4 3.44428 0.00000 -0.00001 0.00003 0.00002 3.44430 R5 2.06281 -0.00001 0.00000 -0.00001 -0.00001 2.06281 R6 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R7 2.06246 -0.00001 0.00004 -0.00007 -0.00003 2.06243 R8 3.44436 -0.00003 -0.00001 -0.00008 -0.00009 3.44426 R9 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R10 2.06246 -0.00001 0.00003 -0.00005 -0.00002 2.06244 R11 2.06281 -0.00001 0.00000 -0.00001 -0.00001 2.06280 R12 3.44445 -0.00004 -0.00004 -0.00011 -0.00014 3.44430 A1 1.93894 0.00000 -0.00004 0.00003 -0.00001 1.93893 A2 1.90999 0.00001 -0.00002 0.00000 -0.00002 1.90997 A3 1.87202 -0.00002 0.00002 -0.00011 -0.00009 1.87192 A4 1.93890 0.00001 -0.00004 0.00007 0.00003 1.93894 A5 1.92954 0.00002 0.00007 0.00012 0.00019 1.92973 A6 1.87205 -0.00002 0.00001 -0.00013 -0.00012 1.87192 A7 1.90998 0.00001 -0.00002 0.00001 -0.00001 1.90997 A8 1.93890 0.00001 -0.00004 0.00010 0.00006 1.93895 A9 1.87203 -0.00002 0.00001 -0.00012 -0.00011 1.87191 A10 1.93894 0.00001 -0.00004 0.00006 0.00002 1.93896 A11 1.87209 -0.00002 0.00001 -0.00014 -0.00013 1.87195 A12 1.92950 0.00002 0.00009 0.00008 0.00017 1.92967 A13 1.93889 0.00001 -0.00004 0.00012 0.00008 1.93898 A14 1.90998 0.00002 -0.00001 0.00002 0.00001 1.90999 A15 1.87206 -0.00003 0.00000 -0.00015 -0.00014 1.87191 A16 1.93890 0.00001 -0.00003 0.00006 0.00003 1.93892 A17 1.92951 0.00002 0.00008 0.00009 0.00017 1.92968 A18 1.87209 -0.00003 0.00000 -0.00016 -0.00016 1.87194 A19 1.79326 -0.00001 -0.00008 0.00006 -0.00002 1.79324 A20 1.79326 -0.00002 -0.00008 0.00000 -0.00009 1.79318 A21 1.79313 0.00001 -0.00008 0.00018 0.00010 1.79323 D1 -3.04451 -0.00001 -0.00009 -0.00067 -0.00076 -3.04527 D2 -1.18684 0.00000 -0.00023 -0.00046 -0.00068 -1.18752 D3 -0.92807 -0.00001 -0.00009 -0.00062 -0.00071 -0.92879 D4 0.92960 0.00000 -0.00022 -0.00041 -0.00063 0.92897 D5 1.18834 0.00000 -0.00009 -0.00055 -0.00063 1.18771 D6 3.04601 0.00001 -0.00022 -0.00034 -0.00056 3.04546 D7 3.04512 0.00000 0.00010 -0.00006 0.00003 3.04515 D8 1.18734 0.00001 0.00023 -0.00013 0.00010 1.18744 D9 -1.18771 -0.00001 0.00008 -0.00019 -0.00011 -1.18782 D10 -3.04549 0.00000 0.00022 -0.00026 -0.00004 -3.04553 D11 0.92875 -0.00001 0.00009 -0.00016 -0.00007 0.92868 D12 -0.92902 0.00001 0.00023 -0.00023 0.00000 -0.92903 D13 -3.04529 0.00000 -0.00008 0.00105 0.00097 -3.04432 D14 -1.18752 -0.00001 -0.00021 0.00117 0.00095 -1.18656 D15 -0.92890 0.00001 -0.00008 0.00116 0.00109 -0.92781 D16 0.92888 0.00000 -0.00021 0.00128 0.00107 0.92994 D17 1.18752 0.00001 -0.00007 0.00119 0.00112 1.18864 D18 3.04529 0.00000 -0.00020 0.00130 0.00110 3.04640 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002047 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-4.059089D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804103 1.434212 0.294846 2 1 0 0.283651 2.328366 -0.053269 3 1 0 0.757949 1.351146 1.382102 4 1 0 1.838248 1.457016 -0.053852 5 6 0 0.840217 -1.413321 0.294808 6 1 0 0.342527 -2.320371 -0.053234 7 1 0 1.874584 -1.409970 -0.053964 8 1 0 0.792027 -1.331360 1.382049 9 6 0 -1.643844 -0.020781 0.295572 10 1 0 -2.157783 -0.919000 -0.051757 11 1 0 -1.548303 -0.018473 1.382776 12 1 0 -2.181153 0.862996 -0.053430 13 16 0 -0.000060 0.000015 -0.491565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091589 0.000000 3 H 1.091400 1.800058 0.000000 4 H 1.091589 1.782140 1.800061 0.000000 5 C 2.847762 3.798835 2.971742 3.058834 0.000000 6 H 3.798829 4.649110 3.963937 4.062737 1.091589 7 H 3.058916 4.062785 3.306496 2.867215 1.091590 8 H 2.971623 3.963859 2.682722 3.306271 1.091390 9 C 2.847710 3.058664 2.971757 3.798809 2.847759 10 H 3.798751 4.062757 3.963710 4.649056 3.058180 11 H 2.971145 3.305441 2.682285 3.963546 2.972256 12 H 3.059304 2.867503 3.307168 4.063059 3.798890 13 S 1.822647 2.386172 2.431205 2.386173 1.822626 6 7 8 9 10 6 H 0.000000 7 H 1.782142 0.000000 8 H 1.800063 1.800067 0.000000 9 C 3.058668 3.798863 2.971786 0.000000 10 H 2.866250 4.062147 3.305634 1.091590 0.000000 11 H 3.306977 3.964422 2.683434 1.091396 1.800083 12 H 4.062362 4.649234 3.964290 1.091589 1.782150 13 S 2.386145 2.386177 2.431128 1.822648 2.386166 11 12 13 11 H 0.000000 12 H 1.800049 0.000000 13 S 2.431163 2.386183 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978700 -1.321120 0.265440 2 1 0 2.007563 -1.212957 -0.082854 3 1 0 0.922005 -1.244681 1.352683 4 1 0 0.575601 -2.273857 -0.082942 5 6 0 -1.633482 -0.186988 0.265474 6 1 0 -2.256918 0.638644 -0.082701 7 1 0 -2.054415 -1.131956 -0.082981 8 1 0 -1.538812 -0.176329 1.352698 9 6 0 0.654828 1.508113 0.265447 10 1 0 0.046106 2.344947 -0.082021 11 1 0 0.617934 1.420313 1.352680 12 1 0 1.681134 1.635905 -0.083740 13 16 0 -0.000030 -0.000003 -0.521187 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072673 5.9070621 3.6664726 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 185.9406153053 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\SMe3plus\631Gdp\JakeHooton_SMe3_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.852145 0.000014 -0.000061 0.523305 Ang= 63.11 deg. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683275015 A.U. after 7 cycles NFock= 7 Conv=0.93D-09 -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 6 0.000008425 0.000011398 0.000001755 2 1 0.000000470 -0.000004761 -0.000003019 3 1 -0.000004243 -0.000007351 -0.000013180 4 1 -0.000003820 -0.000001903 -0.000001779 5 6 -0.000006109 -0.000005081 0.000009530 6 1 0.000001752 0.000003343 -0.000000939 7 1 -0.000005064 0.000003709 -0.000000812 8 1 -0.000002340 0.000000410 -0.000000436 9 6 -0.000014388 0.000005260 0.000004081 10 1 -0.000000121 0.000004565 -0.000001535 11 1 0.000006817 -0.000012749 -0.000002226 12 1 0.000005711 -0.000001049 -0.000002582 13 16 0.000012910 0.000004210 0.000011142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014388 RMS 0.000006316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013064 RMS 0.000005569 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.82D-06 DEPred=-4.06D-08 R= 4.47D+01 TightC=F SS= 1.41D+00 RLast= 3.10D-03 DXNew= 4.2426D-01 9.2959D-03 Trust test= 4.47D+01 RLast= 3.10D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00218 0.00230 0.00454 0.04387 0.06850 Eigenvalues --- 0.07220 0.07230 0.07368 0.07679 0.07692 Eigenvalues --- 0.11121 0.13350 0.13720 0.14697 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16781 0.18901 0.19400 0.21953 0.34751 Eigenvalues --- 0.34799 0.34801 0.34803 0.34805 0.34806 Eigenvalues --- 0.34811 0.34995 0.35220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.28297538D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.58850 0.34197 0.08292 -0.01340 Iteration 1 RMS(Cart)= 0.00049320 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06245 -0.00001 0.00001 -0.00002 -0.00002 2.06243 R3 2.06280 0.00000 0.00000 -0.00001 -0.00001 2.06280 R4 3.44430 -0.00001 -0.00002 0.00001 -0.00001 3.44429 R5 2.06281 0.00000 0.00000 -0.00001 -0.00001 2.06280 R6 2.06281 0.00000 0.00000 -0.00001 -0.00001 2.06280 R7 2.06243 0.00000 0.00003 -0.00004 -0.00001 2.06242 R8 3.44426 -0.00001 0.00003 -0.00006 -0.00003 3.44423 R9 2.06281 0.00000 0.00000 -0.00001 -0.00001 2.06280 R10 2.06244 0.00000 0.00002 -0.00003 -0.00001 2.06243 R11 2.06280 0.00000 0.00000 -0.00001 -0.00001 2.06280 R12 3.44430 0.00000 0.00004 -0.00006 -0.00002 3.44428 A1 1.93893 0.00001 -0.00001 0.00004 0.00002 1.93896 A2 1.90997 0.00000 0.00000 0.00000 0.00001 1.90998 A3 1.87192 0.00000 0.00005 -0.00009 -0.00004 1.87189 A4 1.93894 0.00001 -0.00003 0.00007 0.00004 1.93897 A5 1.92973 -0.00001 -0.00006 0.00006 0.00000 1.92974 A6 1.87192 0.00000 0.00006 -0.00009 -0.00003 1.87189 A7 1.90997 0.00000 0.00000 0.00000 0.00000 1.90997 A8 1.93895 0.00000 -0.00004 0.00007 0.00003 1.93899 A9 1.87191 0.00000 0.00005 -0.00008 -0.00003 1.87188 A10 1.93896 0.00000 -0.00003 0.00004 0.00002 1.93898 A11 1.87195 -0.00001 0.00006 -0.00013 -0.00007 1.87189 A12 1.92967 0.00000 -0.00004 0.00008 0.00005 1.92971 A13 1.93898 0.00000 -0.00005 0.00006 0.00001 1.93899 A14 1.90999 0.00000 0.00000 0.00001 0.00001 1.90999 A15 1.87191 0.00000 0.00006 -0.00010 -0.00004 1.87187 A16 1.93892 0.00001 -0.00002 0.00008 0.00006 1.93898 A17 1.92968 -0.00001 -0.00004 0.00005 0.00001 1.92969 A18 1.87194 0.00000 0.00007 -0.00011 -0.00005 1.87189 A19 1.79324 0.00001 -0.00004 0.00006 0.00002 1.79326 A20 1.79318 0.00001 -0.00001 0.00003 0.00001 1.79319 A21 1.79323 -0.00001 -0.00009 0.00007 -0.00002 1.79321 D1 -3.04527 0.00000 0.00027 -0.00041 -0.00014 -3.04541 D2 -1.18752 0.00000 0.00016 -0.00031 -0.00015 -1.18767 D3 -0.92879 0.00000 0.00025 -0.00038 -0.00013 -0.92892 D4 0.92897 0.00000 0.00014 -0.00028 -0.00014 0.92882 D5 1.18771 0.00000 0.00021 -0.00032 -0.00011 1.18760 D6 3.04546 0.00000 0.00011 -0.00023 -0.00012 3.04534 D7 3.04515 0.00001 0.00003 0.00032 0.00035 3.04550 D8 1.18744 0.00000 0.00008 0.00026 0.00034 1.18778 D9 -1.18782 0.00000 0.00008 0.00022 0.00030 -1.18752 D10 -3.04553 0.00000 0.00014 0.00015 0.00028 -3.04524 D11 0.92868 0.00000 0.00007 0.00024 0.00031 0.92899 D12 -0.92903 0.00000 0.00012 0.00017 0.00029 -0.92873 D13 -3.04432 -0.00001 -0.00044 -0.00063 -0.00106 -3.04538 D14 -1.18656 0.00000 -0.00051 -0.00054 -0.00104 -1.18761 D15 -0.92781 -0.00001 -0.00049 -0.00059 -0.00108 -0.92889 D16 0.92994 -0.00001 -0.00056 -0.00050 -0.00106 0.92889 D17 1.18864 -0.00001 -0.00050 -0.00053 -0.00103 1.18761 D18 3.04640 0.00000 -0.00057 -0.00044 -0.00101 3.04539 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001936 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-1.943777D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804071 1.434236 0.294665 2 1 0 0.283655 2.328319 -0.053681 3 1 0 0.757837 1.351376 1.381924 4 1 0 1.838225 1.456922 -0.054002 5 6 0 0.840222 -1.413304 0.294965 6 1 0 0.342738 -2.320392 -0.053257 7 1 0 1.874641 -1.409742 -0.053641 8 1 0 0.791823 -1.331422 1.382197 9 6 0 -1.643832 -0.020838 0.295656 10 1 0 -2.158128 -0.918556 -0.052429 11 1 0 -1.548249 -0.019497 1.382854 12 1 0 -2.180755 0.863449 -0.052635 13 16 0 -0.000085 -0.000076 -0.491533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091587 0.000000 3 H 1.091392 1.800064 0.000000 4 H 1.091584 1.782139 1.800073 0.000000 5 C 2.847770 3.798824 2.971821 3.058756 0.000000 6 H 3.798831 4.649087 3.964081 4.062584 1.091585 7 H 3.058701 4.062553 3.306338 2.866896 1.091587 8 H 2.971825 3.964049 2.683013 3.306431 1.091384 9 C 2.847714 3.058722 2.971694 3.798784 2.847715 10 H 3.798781 4.062574 3.963940 4.649058 3.058686 11 H 2.971685 3.306319 2.682784 3.963909 2.971699 12 H 3.058693 2.866908 3.306260 4.062562 3.798779 13 S 1.822642 2.386136 2.431195 2.386139 1.822610 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800074 1.800072 0.000000 9 C 3.058782 3.798778 2.971635 0.000000 10 H 2.866963 4.062572 3.306179 1.091587 0.000000 11 H 3.306413 3.963897 2.682738 1.091393 1.800083 12 H 4.062617 4.649046 3.963889 1.091584 1.782149 13 S 2.386102 2.386106 2.431145 1.822636 2.386121 11 12 13 11 H 0.000000 12 H 1.800080 0.000000 13 S 2.431156 2.386132 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421173 -0.826740 0.265450 2 1 0 2.323498 -0.320810 -0.082984 3 1 0 1.338958 -0.778808 1.352685 4 1 0 1.427351 -1.861245 -0.082856 5 6 0 -1.426581 -0.817345 0.265471 6 1 0 -2.325563 -0.305539 -0.083016 7 1 0 -1.439529 -1.851810 -0.082776 8 1 0 -1.344041 -0.769883 1.352695 9 6 0 0.005434 1.644122 0.265445 10 1 0 -0.883911 2.172588 -0.082910 11 1 0 0.005141 1.548908 1.352676 12 1 0 0.898228 2.166712 -0.082942 13 16 0 -0.000018 -0.000021 -0.521173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073662 5.9071240 3.6665153 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 185.9418080065 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\SMe3plus\631Gdp\JakeHooton_SMe3_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979435 0.000019 0.000031 -0.201761 Ang= 23.28 deg. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683273592 A.U. after 7 cycles NFock= 7 Conv=0.36D-09 -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 6 -0.000000273 0.000003992 -0.000000722 2 1 0.000002637 -0.000000461 -0.000001227 3 1 0.000001380 -0.000010156 -0.000002665 4 1 0.000000073 0.000002417 -0.000000586 5 6 0.000003734 -0.000007340 -0.000002501 6 1 0.000002301 -0.000001632 0.000001017 7 1 -0.000000856 -0.000003061 0.000000657 8 1 0.000001678 0.000006737 0.000003473 9 6 -0.000007111 -0.000002757 -0.000007737 10 1 -0.000001860 0.000002030 0.000001109 11 1 0.000003081 -0.000000432 -0.000003146 12 1 -0.000001293 -0.000000708 -0.000000355 13 16 -0.000003490 0.000011371 0.000012683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012683 RMS 0.000004381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013113 RMS 0.000004368 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.42D-06 DEPred=-1.94D-08 R=-7.32D+01 Trust test=-7.32D+01 RLast= 2.70D-03 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00221 0.00279 0.00530 0.04404 0.06753 Eigenvalues --- 0.07229 0.07322 0.07455 0.07680 0.07687 Eigenvalues --- 0.10893 0.13296 0.14224 0.15833 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16342 Eigenvalues --- 0.17456 0.19128 0.19567 0.22851 0.34739 Eigenvalues --- 0.34794 0.34799 0.34802 0.34803 0.34806 Eigenvalues --- 0.34879 0.35068 0.35203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.60067235D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.66314 0.13072 0.21561 -0.01323 0.00376 Iteration 1 RMS(Cart)= 0.00030707 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R3 2.06280 0.00000 0.00000 -0.00001 0.00000 2.06279 R4 3.44429 0.00000 0.00000 -0.00001 -0.00001 3.44429 R5 2.06280 0.00000 0.00000 -0.00001 0.00000 2.06279 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R8 3.44423 0.00001 0.00003 -0.00001 0.00002 3.44425 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06243 0.00000 0.00000 -0.00001 -0.00001 2.06243 R11 2.06280 0.00000 0.00000 -0.00001 0.00000 2.06279 R12 3.44428 0.00000 0.00004 -0.00004 -0.00001 3.44428 A1 1.93896 0.00001 0.00000 0.00004 0.00004 1.93900 A2 1.90998 0.00000 0.00001 -0.00001 0.00000 1.90998 A3 1.87189 0.00000 0.00003 -0.00003 0.00000 1.87189 A4 1.93897 0.00000 -0.00001 0.00002 0.00001 1.93898 A5 1.92974 -0.00001 -0.00006 0.00002 -0.00004 1.92969 A6 1.87189 0.00000 0.00004 -0.00005 -0.00001 1.87188 A7 1.90997 0.00000 0.00001 -0.00002 -0.00001 1.90997 A8 1.93899 0.00000 -0.00002 0.00005 0.00003 1.93902 A9 1.87188 0.00001 0.00003 -0.00002 0.00001 1.87189 A10 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A11 1.87189 0.00000 0.00005 -0.00007 -0.00002 1.87187 A12 1.92971 -0.00001 -0.00007 0.00005 -0.00002 1.92970 A13 1.93899 0.00000 -0.00001 0.00003 0.00001 1.93900 A14 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A15 1.87187 0.00000 0.00004 -0.00005 0.00000 1.87187 A16 1.93898 0.00000 -0.00002 0.00004 0.00002 1.93901 A17 1.92969 -0.00001 -0.00006 0.00004 -0.00002 1.92967 A18 1.87189 0.00000 0.00005 -0.00006 -0.00002 1.87187 A19 1.79326 -0.00001 0.00000 -0.00005 -0.00005 1.79321 A20 1.79319 0.00001 0.00002 0.00002 0.00003 1.79322 A21 1.79321 0.00000 -0.00001 0.00004 0.00003 1.79324 D1 -3.04541 0.00000 0.00022 0.00020 0.00042 -3.04499 D2 -1.18767 0.00000 0.00021 0.00023 0.00044 -1.18722 D3 -0.92892 0.00000 0.00020 0.00024 0.00045 -0.92847 D4 0.92882 0.00001 0.00020 0.00028 0.00047 0.92930 D5 1.18760 0.00000 0.00018 0.00025 0.00043 1.18802 D6 3.04534 0.00000 0.00017 0.00028 0.00045 3.04579 D7 3.04550 0.00000 -0.00014 -0.00031 -0.00045 3.04505 D8 1.18778 -0.00001 -0.00016 -0.00032 -0.00048 1.18730 D9 -1.18752 0.00000 -0.00009 -0.00037 -0.00046 -1.18798 D10 -3.04524 0.00000 -0.00010 -0.00039 -0.00049 -3.04573 D11 0.92899 0.00000 -0.00010 -0.00038 -0.00049 0.92850 D12 -0.92873 -0.00001 -0.00012 -0.00040 -0.00052 -0.92925 D13 -3.04538 0.00000 0.00017 -0.00030 -0.00013 -3.04551 D14 -1.18761 0.00000 0.00017 -0.00033 -0.00016 -1.18777 D15 -0.92889 0.00000 0.00015 -0.00027 -0.00013 -0.92902 D16 0.92889 0.00000 0.00015 -0.00031 -0.00016 0.92873 D17 1.18761 0.00000 0.00012 -0.00024 -0.00012 1.18749 D18 3.04539 0.00000 0.00012 -0.00027 -0.00015 3.04524 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-6.083938D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.094 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4337 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2512 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.095 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.5657 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2515 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4334 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0957 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2509 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0954 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2511 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5645 -DE/DX = 0.0 ! ! A13 A(10,9,11) 111.0957 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.4346 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2504 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0956 -DE/DX = 0.0 ! ! A17 A(11,9,13) 110.5631 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.2514 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7461 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7423 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7436 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -174.4892 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -68.0484 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -53.2232 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) 53.2176 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 68.0442 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 174.485 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4944 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0546 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0397 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4795 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.2272 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2126 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) -174.4876 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) -68.0448 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -53.2214 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 53.2214 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) 68.0452 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 174.488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804071 1.434236 0.294665 2 1 0 0.283655 2.328319 -0.053681 3 1 0 0.757837 1.351376 1.381924 4 1 0 1.838225 1.456922 -0.054002 5 6 0 0.840222 -1.413304 0.294965 6 1 0 0.342738 -2.320392 -0.053257 7 1 0 1.874641 -1.409742 -0.053641 8 1 0 0.791823 -1.331422 1.382197 9 6 0 -1.643832 -0.020838 0.295656 10 1 0 -2.158128 -0.918556 -0.052429 11 1 0 -1.548249 -0.019497 1.382854 12 1 0 -2.180755 0.863449 -0.052635 13 16 0 -0.000085 -0.000076 -0.491533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091587 0.000000 3 H 1.091392 1.800064 0.000000 4 H 1.091584 1.782139 1.800073 0.000000 5 C 2.847770 3.798824 2.971821 3.058756 0.000000 6 H 3.798831 4.649087 3.964081 4.062584 1.091585 7 H 3.058701 4.062553 3.306338 2.866896 1.091587 8 H 2.971825 3.964049 2.683013 3.306431 1.091384 9 C 2.847714 3.058722 2.971694 3.798784 2.847715 10 H 3.798781 4.062574 3.963940 4.649058 3.058686 11 H 2.971685 3.306319 2.682784 3.963909 2.971699 12 H 3.058693 2.866908 3.306260 4.062562 3.798779 13 S 1.822642 2.386136 2.431195 2.386139 1.822610 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800074 1.800072 0.000000 9 C 3.058782 3.798778 2.971635 0.000000 10 H 2.866963 4.062572 3.306179 1.091587 0.000000 11 H 3.306413 3.963897 2.682738 1.091393 1.800083 12 H 4.062617 4.649046 3.963889 1.091584 1.782149 13 S 2.386102 2.386106 2.431145 1.822636 2.386121 11 12 13 11 H 0.000000 12 H 1.800080 0.000000 13 S 2.431156 2.386132 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421173 -0.826740 0.265450 2 1 0 2.323498 -0.320810 -0.082984 3 1 0 1.338958 -0.778808 1.352685 4 1 0 1.427351 -1.861245 -0.082856 5 6 0 -1.426581 -0.817345 0.265471 6 1 0 -2.325563 -0.305539 -0.083016 7 1 0 -1.439529 -1.851810 -0.082776 8 1 0 -1.344041 -0.769883 1.352695 9 6 0 0.005434 1.644122 0.265445 10 1 0 -0.883911 2.172588 -0.082910 11 1 0 0.005141 1.548908 1.352676 12 1 0 0.898228 2.166712 -0.082942 13 16 0 -0.000018 -0.000021 -0.521173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073662 5.9071240 3.6665153 ********************************************************************** 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 -- -89.16708 -10.41827 -10.41826 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06908 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60268 -0.58061 -0.58060 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17625 -0.13427 -0.09931 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02776 -0.02776 -0.00494 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16086 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25271 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48794 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58598 0.59307 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71731 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09279 Alpha virt. eigenvalues -- 1.10799 1.10801 1.21620 1.24092 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39897 1.74937 1.81889 Alpha virt. eigenvalues -- 1.81889 1.82559 1.82575 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89732 1.91314 1.91316 Alpha virt. eigenvalues -- 2.14998 2.14999 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16389 2.38464 2.42226 2.42228 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62132 2.63301 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99011 2.99011 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20641 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162920 0.381889 0.376171 0.381888 -0.030110 0.002099 2 H 0.381889 0.462086 -0.018451 -0.014792 0.002099 -0.000052 3 H 0.376171 -0.018451 0.492225 -0.018450 -0.004099 0.000005 4 H 0.381888 -0.014792 -0.018450 0.462088 -0.000573 0.000001 5 C -0.030110 0.002099 -0.004099 -0.000573 5.162919 0.381890 6 H 0.002099 -0.000052 0.000005 0.000001 0.381890 0.462084 7 H -0.000573 0.000001 -0.000283 0.001494 0.381888 -0.014792 8 H -0.004099 0.000005 0.004022 -0.000283 0.376174 -0.018450 9 C -0.030113 -0.000572 -0.004100 0.002099 -0.030113 -0.000572 10 H 0.002099 0.000001 0.000005 -0.000053 -0.000572 0.001494 11 H -0.004101 -0.000283 0.004023 0.000005 -0.004101 -0.000283 12 H -0.000573 0.001494 -0.000283 0.000001 0.002099 0.000001 13 S 0.250604 -0.030590 -0.032208 -0.030590 0.250600 -0.030592 7 8 9 10 11 12 1 C -0.000573 -0.004099 -0.030113 0.002099 -0.004101 -0.000573 2 H 0.000001 0.000005 -0.000572 0.000001 -0.000283 0.001494 3 H -0.000283 0.004022 -0.004100 0.000005 0.004023 -0.000283 4 H 0.001494 -0.000283 0.002099 -0.000053 0.000005 0.000001 5 C 0.381888 0.376174 -0.030113 -0.000572 -0.004101 0.002099 6 H -0.014792 -0.018450 -0.000572 0.001494 -0.000283 0.000001 7 H 0.462088 -0.018449 0.002100 0.000001 0.000005 -0.000053 8 H -0.018449 0.492224 -0.004101 -0.000283 0.004024 0.000005 9 C 0.002100 -0.004101 5.162922 0.381888 0.376172 0.381889 10 H 0.000001 -0.000283 0.381888 0.462088 -0.018449 -0.014792 11 H 0.000005 0.004024 0.376172 -0.018449 0.492226 -0.018450 12 H -0.000053 0.000005 0.381889 -0.014792 -0.018450 0.462084 13 S -0.030591 -0.032211 0.250602 -0.030592 -0.032211 -0.030591 13 1 C 0.250604 2 H -0.030590 3 H -0.032208 4 H -0.030590 5 C 0.250600 6 H -0.030592 7 H -0.030591 8 H -0.032211 9 C 0.250602 10 H -0.030592 11 H -0.032211 12 H -0.030591 13 S 14.971327 Mulliken charges: 1 1 C -0.488102 2 H 0.217167 3 H 0.201423 4 H 0.217164 5 C -0.488102 6 H 0.217169 7 H 0.217164 8 H 0.201423 9 C -0.488100 10 H 0.217164 11 H 0.201421 12 H 0.217166 13 S 0.557043 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147652 5 C 0.147653 9 C 0.147652 13 S 0.557043 Electronic spatial extent (au): = 413.9531 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8900 YY= -22.8905 ZZ= -30.6365 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5824 YY= 2.5818 ZZ= -5.1642 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0297 YYY= 3.0064 ZZZ= 5.4637 XYY= 0.0299 XXY= -3.0073 XXZ= -0.7843 XZZ= 0.0001 YZZ= 0.0004 YYZ= -0.7841 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2114 YYYY= -194.2033 ZZZZ= -76.3848 XXXY= 0.0001 XXXZ= -0.0249 YYYX= 0.0002 YYYZ= 2.5816 ZZZX= 0.0001 ZZZY= 0.0004 XXYY= -64.7364 XXZZ= -50.5157 YYZZ= -50.5160 XXYZ= -2.5832 YYXZ= 0.0254 ZZXY= -0.0001 N-N= 1.859418080065D+02 E-N=-1.583507731406D+03 KE= 5.151295034658D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|JRH11 1|16-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafin e scf=conver=9||JakeHooton_SMe3_opt_631Gdp_ultrafine_scfconver9||1,1|C ,0.8040710995,1.4342364758,0.2946645623|H,0.2836545109,2.3283191577,-0 .053680691|H,0.7578373426,1.3513760296,1.3819242623|H,1.838224632,1.45 69224822,-0.0540020885|C,0.8402216195,-1.4133035574,0.2949649121|H,0.3 427384176,-2.3203922082,-0.053257076|H,1.8746406231,-1.4097419812,-0.0 536413965|H,0.7918229255,-1.3314220446,1.3821965331|C,-1.6438319975,-0 .0208383843,0.2956560752|H,-2.1581282536,-0.9185564839,-0.05242887|H,- 1.5482493466,-0.0194973504,1.3828543989|H,-2.1807548002,0.86344851,-0. 0526352773|S,-0.0000847726,-0.0000756453,-0.4915333446||Version=EM64W- G09RevD.01|State=1-A|HF=-517.6832736|RMSD=3.631e-010|RMSF=4.381e-006|D ipole=0.0001327,0.0000415,0.3796862|Quadrupole=1.9195137,1.9199179,-3. 8394317,-0.0000268,-0.0019309,-0.0005383|PG=C01 [X(C3H9S1)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 2 minutes 48.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 15:19:20 2013.