Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3756. 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-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_SCH33_O PT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.08649 1.43759 0.82476 H -0.44314 2.4464 0.82476 H -0.44316 0.93319 1.69841 H 0.98351 1.43758 0.82476 C -0.08868 1.43914 -1.57574 H -0.44498 0.93447 -2.44939 H -0.44731 2.44725 -1.57499 H 0.98131 1.44122 -1.57648 C -0.08432 -0.64053 -0.37683 H -0.43914 -1.14596 0.49698 H -0.44125 -1.14502 -1.25033 H 0.98568 -0.63885 -0.37812 S -0.5765 0.74463 -0.37549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4713 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.8889 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -60.1111 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.1111 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 59.8889 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 179.9736 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 59.9736 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -60.0264 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 179.9736 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 59.9736 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -60.0264 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 59.9822 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 179.9822 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 179.9822 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -60.0178 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.0178 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 59.9822 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 -0.086488 1.437589 0.824763 2 1 0 -0.443143 2.446399 0.824763 3 1 0 -0.443161 0.933190 1.698414 4 1 0 0.983512 1.437576 0.824763 5 6 0 -0.088684 1.439139 -1.575736 6 1 0 -0.444977 0.934472 -2.449387 7 1 0 -0.447314 2.447248 -1.574990 8 1 0 0.981314 1.441223 -1.576481 9 6 0 -0.084320 -0.640527 -0.376832 10 1 0 -0.439140 -1.145962 0.496975 11 1 0 -0.441249 -1.145016 -1.250326 12 1 0 0.985677 -0.638845 -0.378122 13 16 0 -0.576497 0.744631 -0.375487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 2.627282 3.331921 2.629068 0.000000 6 H 3.331922 3.606381 4.147802 3.607458 1.070000 7 H 2.628387 2.399756 3.606599 2.970776 1.070000 8 H 2.627963 2.967394 3.607238 2.401248 1.070000 9 C 2.400500 3.331920 2.629067 2.627281 2.400500 10 H 2.628031 3.607287 2.401321 2.967499 3.331921 11 H 3.331921 4.147802 3.607494 3.606344 2.628317 12 H 2.628317 3.606548 2.970669 2.399680 2.628031 13 S 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.627961 3.331921 2.628386 0.000000 10 H 3.606840 4.147802 3.606998 1.070000 0.000000 11 H 2.400423 3.606910 2.969628 1.070000 1.747303 12 H 2.968541 3.606927 2.400576 1.070000 1.747303 13 S 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.086720 2.086720 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -0.156345 -0.692188 1.200842 2 1 0 0.198722 -1.701557 1.200193 3 1 0 0.202716 -0.188350 2.073838 4 1 0 -1.226342 -0.690493 1.202797 5 6 0 -0.158538 -0.693741 -1.199657 6 1 0 0.196951 -0.189635 -2.073960 7 1 0 0.198507 -1.702412 -1.199563 8 1 0 -1.228538 -0.694143 -1.198447 9 6 0 -0.157442 1.385929 -0.000753 10 1 0 0.199767 1.890806 0.872403 11 1 0 0.198682 1.889856 -0.874900 12 1 0 -1.227442 1.385930 -0.000089 13 16 0 0.332558 0.000000 -0.000304 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4603658 8.4603606 4.9948694 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 218.1826468076 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.59D-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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.448607606 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.9994 ********************************************************************** 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 -- -89.13241 -10.39688 -10.39688 -10.39687 -8.21679 Alpha occ. eigenvalues -- -6.17858 -6.17858 -6.16941 -1.21648 -0.99949 Alpha occ. eigenvalues -- -0.99948 -0.80065 -0.75176 -0.72647 -0.72647 Alpha occ. eigenvalues -- -0.65297 -0.65296 -0.61993 -0.61992 -0.61508 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.12049 -0.09722 -0.09720 -0.08663 -0.08656 Alpha virt. eigenvalues -- -0.07883 -0.02769 -0.02768 0.01619 0.01634 Alpha virt. eigenvalues -- 0.02395 0.04259 0.14059 0.18724 0.18725 Alpha virt. eigenvalues -- 0.20358 0.26478 0.26479 0.41062 0.42344 Alpha virt. eigenvalues -- 0.42347 0.49402 0.49411 0.49417 0.53956 Alpha virt. eigenvalues -- 0.53960 0.59974 0.64451 0.64796 0.64797 Alpha virt. eigenvalues -- 0.65607 0.69277 0.75201 0.75203 0.77392 Alpha virt. eigenvalues -- 0.77393 0.78777 1.02547 1.08353 1.08354 Alpha virt. eigenvalues -- 1.23863 1.23873 1.25315 1.32612 1.32613 Alpha virt. eigenvalues -- 1.45636 1.45643 1.57584 1.80836 1.80840 Alpha virt. eigenvalues -- 1.81429 1.85675 1.87981 1.87985 1.89814 Alpha virt. eigenvalues -- 1.91681 1.91681 2.02227 2.14658 2.14659 Alpha virt. eigenvalues -- 2.17873 2.25055 2.25064 2.25410 2.31572 Alpha virt. eigenvalues -- 2.31573 2.46936 2.46939 2.48160 2.64176 Alpha virt. eigenvalues -- 2.64178 2.67218 2.71414 2.71415 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05844 3.20624 3.21082 Alpha virt. eigenvalues -- 3.21085 3.21258 3.30710 3.30713 3.83203 Alpha virt. eigenvalues -- 4.31902 4.31904 4.32403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225468 0.401099 0.401125 0.349290 -0.053913 0.007531 2 H 0.401099 0.450717 -0.003227 -0.022748 0.000723 0.000325 3 H 0.401125 -0.003227 0.450677 -0.022806 0.007530 -0.000161 4 H 0.349290 -0.022748 -0.022806 0.547529 -0.018835 -0.000373 5 C -0.053913 0.000723 0.007530 -0.018835 5.225451 0.401119 6 H 0.007531 0.000325 -0.000161 -0.000373 0.401119 0.450712 7 H 0.000703 0.004603 0.000324 -0.002342 0.401120 -0.003226 8 H -0.018830 -0.002356 -0.000373 0.016279 0.349277 -0.022773 9 C -0.053901 0.007530 0.000713 -0.018854 -0.053910 0.000728 10 H 0.000734 0.000323 0.004596 -0.002360 0.007531 0.000324 11 H 0.007529 -0.000161 0.000323 -0.000371 0.000707 0.004600 12 H -0.018859 -0.000371 -0.002347 0.016320 -0.018839 -0.002353 13 S 0.234687 -0.059146 -0.059155 -0.021573 0.234708 -0.059173 7 8 9 10 11 12 1 C 0.000703 -0.018830 -0.053901 0.000734 0.007529 -0.018859 2 H 0.004603 -0.002356 0.007530 0.000323 -0.000161 -0.000371 3 H 0.000324 -0.000373 0.000713 0.004596 0.000323 -0.002347 4 H -0.002342 0.016279 -0.018854 -0.002360 -0.000371 0.016320 5 C 0.401120 0.349277 -0.053910 0.007531 0.000707 -0.018839 6 H -0.003226 -0.022773 0.000728 0.000324 0.004600 -0.002353 7 H 0.450687 -0.022785 0.007529 -0.000161 0.000324 -0.000372 8 H -0.022785 0.547562 -0.018846 -0.000372 -0.002348 0.016296 9 C 0.007529 -0.018846 5.225475 0.401107 0.401105 0.349300 10 H -0.000161 -0.000372 0.401107 0.450708 -0.003229 -0.022773 11 H 0.000324 -0.002348 0.401105 -0.003229 0.450685 -0.022779 12 H -0.000372 0.016296 0.349300 -0.022773 -0.022779 0.547505 13 S -0.059148 -0.021566 0.234678 -0.059158 -0.059129 -0.021579 13 1 C 0.234687 2 H -0.059146 3 H -0.059155 4 H -0.021573 5 C 0.234708 6 H -0.059173 7 H -0.059148 8 H -0.021566 9 C 0.234678 10 H -0.059158 11 H -0.059129 12 H -0.021579 13 S 15.146511 Mulliken charges: 1 1 C -0.482662 2 H 0.222690 3 H 0.222781 4 H 0.180845 5 C -0.482669 6 H 0.222719 7 H 0.222743 8 H 0.180836 9 C -0.482654 10 H 0.222729 11 H 0.222746 12 H 0.180851 13 S 0.569043 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143654 5 C 0.143630 9 C 0.143673 13 S 0.569043 Electronic spatial extent (au): = 319.7860 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7373 Y= -0.0001 Z= 0.0006 Tot= 0.7373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0642 YY= -23.4188 ZZ= -23.4201 XY= 0.0005 XZ= 0.0073 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0965 YY= 2.5489 ZZ= 2.5476 XY= 0.0005 XZ= 0.0073 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3543 YYY= 0.3000 ZZZ= -0.0066 XYY= 2.3432 XXY= 0.0029 XXZ= 0.0103 XZZ= 2.3474 YZZ= -0.3038 YYZ= -0.0046 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4403 YYYY= -149.5654 ZZZZ= -149.5805 XXXY= -0.0015 XXXZ= -0.0502 YYYX= -1.3779 YYYZ= 0.0012 ZZZX= -0.0224 ZZZY= -0.0090 XXYY= -38.7730 XXZZ= -38.7645 YYZZ= -49.8625 XXYZ= 0.0055 YYXZ= -0.0136 ZZXY= 1.3845 N-N= 2.181826468076D+02 E-N=-1.648896529348D+03 KE= 5.177449124534D+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 0.094611349 0.123114396 0.213273951 2 1 -0.003130238 0.016485922 0.008734378 3 1 -0.003107833 -0.000692860 0.018658060 4 1 0.025705925 0.007339532 0.012663325 5 6 0.094239654 0.123414045 -0.213276174 6 1 -0.003131053 -0.000681901 -0.018649383 7 1 -0.003156074 0.016491287 -0.008720587 8 1 0.025683235 0.007371044 -0.012696233 9 6 0.094981105 -0.246118059 -0.000243821 10 1 -0.003080472 -0.015816133 0.009916578 11 1 -0.003104948 -0.015806452 -0.009922655 12 1 0.025734284 -0.014590696 -0.000033329 13 16 -0.342244933 -0.000510125 0.000295891 ------------------------------------------------------------------- Cartesian Forces: Max 0.342244933 RMS 0.092083300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313822246 RMS 0.076898840 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 --- 0.04736 0.04736 0.04736 0.06762 0.09742 Eigenvalues --- 0.09742 0.09742 0.09742 0.09742 0.09742 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17705 Eigenvalues --- 0.17705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.87536 0.87536 0.87536 RFO step: Lambda=-2.69620698D-01 EMin= 4.73556870D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.08802913 RMS(Int)= 0.00021630 Iteration 2 RMS(Cart)= 0.00014408 RMS(Int)= 0.00008617 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01659 0.00000 0.01559 0.01559 2.03759 R2 2.02201 0.01660 0.00000 0.01560 0.01560 2.03760 R3 2.02201 0.02571 0.00000 0.02416 0.02416 2.04616 R4 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 R5 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R6 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R7 2.02201 0.02571 0.00000 0.02416 0.02416 2.04616 R8 2.77790 0.31382 0.00000 0.16533 0.16533 2.94323 R9 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R10 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R11 2.02201 0.02571 0.00000 0.02416 0.02416 2.04617 R12 2.77790 0.31380 0.00000 0.16533 0.16533 2.94322 A1 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89497 A2 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89534 A3 1.91063 0.00704 0.00000 0.00971 0.00960 1.92024 A4 1.91063 -0.01101 0.00000 -0.01512 -0.01529 1.89534 A5 1.91063 0.00706 0.00000 0.00974 0.00963 1.92027 A6 1.91063 0.01858 0.00000 0.02643 0.02625 1.93689 A7 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89497 A8 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89533 A9 1.91063 0.00705 0.00000 0.00972 0.00962 1.92025 A10 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A11 1.91063 0.00705 0.00000 0.00972 0.00962 1.92025 A12 1.91063 0.01858 0.00000 0.02644 0.02626 1.93690 A13 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89498 A14 1.91063 -0.01101 0.00000 -0.01512 -0.01529 1.89534 A15 1.91063 0.00704 0.00000 0.00972 0.00961 1.92024 A16 1.91063 -0.01101 0.00000 -0.01511 -0.01529 1.89535 A17 1.91063 0.00705 0.00000 0.00972 0.00962 1.92025 A18 1.91063 0.01857 0.00000 0.02642 0.02625 1.93688 A19 1.91063 -0.00136 0.00000 -0.00244 -0.00245 1.90818 A20 1.91063 -0.00138 0.00000 -0.00246 -0.00247 1.90816 A21 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90817 D1 1.04526 0.00389 0.00000 0.00664 0.00670 1.05196 D2 3.13965 0.00054 0.00000 0.00064 0.00070 3.14036 D3 3.13965 -0.00051 0.00000 -0.00059 -0.00065 3.13900 D4 -1.04914 -0.00387 0.00000 -0.00659 -0.00665 -1.05578 D5 -1.04914 0.00170 0.00000 0.00304 0.00304 -1.04610 D6 1.04526 -0.00166 0.00000 -0.00296 -0.00296 1.04230 D7 3.14113 0.00052 0.00000 0.00062 0.00068 -3.14138 D8 1.04674 0.00388 0.00000 0.00663 0.00668 1.05342 D9 -1.04766 -0.00388 0.00000 -0.00662 -0.00667 -1.05433 D10 3.14113 -0.00052 0.00000 -0.00061 -0.00067 3.14046 D11 1.04674 -0.00168 0.00000 -0.00299 -0.00299 1.04374 D12 -1.04766 0.00168 0.00000 0.00301 0.00301 -1.04465 D13 1.04689 0.00388 0.00000 0.00661 0.00667 1.05356 D14 3.14128 0.00053 0.00000 0.00062 0.00068 -3.14123 D15 3.14128 -0.00053 0.00000 -0.00062 -0.00068 3.14060 D16 -1.04751 -0.00388 0.00000 -0.00661 -0.00667 -1.05418 D17 -1.04751 0.00168 0.00000 0.00300 0.00300 -1.04451 D18 1.04689 -0.00167 0.00000 -0.00299 -0.00299 1.04390 Item Value Threshold Converged? Maximum Force 0.313822 0.000450 NO RMS Force 0.076899 0.000300 NO Maximum Displacement 0.202099 0.001800 NO RMS Displacement 0.087994 0.001200 NO Predicted change in Energy=-1.257624D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087027 1.478132 0.895124 2 1 0 -0.443312 2.495750 0.906730 3 1 0 -0.443289 0.979365 1.782219 4 1 0 0.995449 1.491031 0.917424 5 6 0 -0.089345 1.479789 -1.646040 6 1 0 -0.445276 0.980773 -2.533126 7 1 0 -0.447602 2.496724 -1.656891 8 1 0 0.993088 1.494783 -1.669115 9 6 0 -0.084737 -0.721730 -0.376884 10 1 0 -0.439149 -1.241615 0.498750 11 1 0 -0.441249 -1.240675 -1.252223 12 1 0 0.997780 -0.745791 -0.378191 13 16 0 -0.609800 0.744581 -0.375460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078248 0.000000 3 H 1.078253 1.750972 0.000000 4 H 1.082783 1.754882 1.754891 0.000000 5 C 2.541166 2.770218 3.482623 2.783569 0.000000 6 H 3.482614 3.758692 4.315345 3.773903 1.078250 7 H 2.771340 2.563625 3.758973 3.117838 1.078249 8 H 2.782489 3.114508 3.773664 2.586543 1.082783 9 C 2.541142 3.482588 2.772005 2.781788 2.541155 10 H 2.770943 3.759569 2.565163 3.114597 3.482604 11 H 3.482596 4.315315 3.759842 3.772755 2.771255 12 H 2.782800 3.772977 3.117726 2.584956 2.782534 13 S 1.557488 2.176768 2.176793 2.192159 1.557491 6 7 8 9 10 6 H 0.000000 7 H 1.750971 0.000000 8 H 1.754883 1.754886 0.000000 9 C 2.770899 3.482605 2.782894 0.000000 10 H 3.759164 4.315326 3.773436 1.078250 0.000000 11 H 2.564285 3.759248 3.116705 1.078249 1.750974 12 H 3.115634 3.773342 2.585862 1.082785 1.754889 13 S 2.176781 2.176782 2.192168 1.557486 2.176773 11 12 13 11 H 0.000000 12 H 1.754892 0.000000 13 S 2.176778 2.192153 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 1.026378 -1.048348 0.168708 2 1 0 0.762676 -2.031847 -0.185990 3 1 0 2.014646 -0.807729 -0.189144 4 1 0 1.045783 -1.065413 1.251183 5 6 0 -1.421094 -0.364682 0.168710 6 1 0 -2.141212 0.354614 -0.187194 7 1 0 -1.706240 -1.341469 -0.187941 8 1 0 -1.445949 -0.371529 1.251186 9 6 0 0.394721 1.413036 0.168707 10 1 0 1.377650 1.677084 -0.187319 11 1 0 -0.308712 2.148353 -0.187821 12 1 0 0.401359 1.437928 1.251186 13 16 0 -0.000002 -0.000002 -0.354056 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6287214 7.6285873 4.4837585 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 207.9441095464 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= 2.37D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_SCH33_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.700848 -0.096193 -0.700207 0.096280 Ang= -91.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.573755551 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0017 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 0.065803043 0.069587524 0.120537288 2 1 -0.003753932 0.009769709 0.003703103 3 1 -0.003739558 -0.001686350 0.010311290 4 1 0.012868440 0.004238250 0.007309699 5 6 0.065593376 0.069780561 -0.120547202 6 1 -0.003750918 -0.001684484 -0.010309196 7 1 -0.003768585 0.009763206 -0.003689614 8 1 0.012853007 0.004252606 -0.007331732 9 6 0.066013837 -0.139075827 -0.000153132 10 1 -0.003725977 -0.008097966 0.006612939 11 1 -0.003741429 -0.008090240 -0.006611560 12 1 0.012877727 -0.008427844 -0.000018684 13 16 -0.213529030 -0.000329145 0.000186802 ------------------------------------------------------------------- Cartesian Forces: Max 0.213529030 RMS 0.055040742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178204987 RMS 0.043669328 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= -1.25D-01 DEPred=-1.26D-01 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0157D-01 Trust test= 9.95D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11625153 RMS(Int)= 0.03176794 Iteration 2 RMS(Cart)= 0.05994533 RMS(Int)= 0.00048140 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00048127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03759 0.01050 0.03117 0.00000 0.03117 2.06877 R2 2.03760 0.01050 0.03119 0.00000 0.03119 2.06880 R3 2.04616 0.01307 0.04831 0.00000 0.04831 2.09448 R4 2.94323 0.17820 0.33066 0.00000 0.33066 3.27388 R5 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R6 2.03760 0.01050 0.03118 0.00000 0.03118 2.06877 R7 2.04616 0.01306 0.04831 0.00000 0.04831 2.09448 R8 2.94323 0.17820 0.33067 0.00000 0.33067 3.27390 R9 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R10 2.03760 0.01050 0.03118 0.00000 0.03118 2.06877 R11 2.04617 0.01306 0.04832 0.00000 0.04832 2.09449 R12 2.94322 0.17819 0.33065 0.00000 0.33065 3.27387 A1 1.89497 -0.00454 -0.03132 0.00000 -0.03144 1.86353 A2 1.89534 -0.00490 -0.03060 0.00000 -0.03153 1.86380 A3 1.92024 0.00113 0.01921 0.00000 0.01861 1.93885 A4 1.89534 -0.00490 -0.03058 0.00000 -0.03152 1.86382 A5 1.92027 0.00113 0.01926 0.00000 0.01867 1.93893 A6 1.93689 0.01160 0.05251 0.00000 0.05148 1.98837 A7 1.89497 -0.00454 -0.03132 0.00000 -0.03144 1.86353 A8 1.89533 -0.00490 -0.03060 0.00000 -0.03154 1.86379 A9 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A10 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A11 1.92025 0.00113 0.01923 0.00000 0.01864 1.93889 A12 1.93690 0.01161 0.05252 0.00000 0.05150 1.98839 A13 1.89498 -0.00454 -0.03131 0.00000 -0.03143 1.86355 A14 1.89534 -0.00490 -0.03059 0.00000 -0.03152 1.86382 A15 1.92024 0.00113 0.01922 0.00000 0.01862 1.93887 A16 1.89535 -0.00490 -0.03057 0.00000 -0.03151 1.86384 A17 1.92025 0.00113 0.01924 0.00000 0.01864 1.93889 A18 1.93688 0.01160 0.05249 0.00000 0.05147 1.98835 A19 1.90818 -0.00227 -0.00490 0.00000 -0.00496 1.90322 A20 1.90816 -0.00227 -0.00494 0.00000 -0.00500 1.90316 A21 1.90817 -0.00227 -0.00492 0.00000 -0.00498 1.90319 D1 1.05196 0.00486 0.01340 0.00000 0.01370 1.06566 D2 3.14036 -0.00064 0.00140 0.00000 0.00173 -3.14110 D3 3.13900 0.00066 -0.00130 0.00000 -0.00162 3.13738 D4 -1.05578 -0.00484 -0.01330 0.00000 -0.01360 -1.06939 D5 -1.04610 0.00276 0.00608 0.00000 0.00607 -1.04003 D6 1.04230 -0.00274 -0.00592 0.00000 -0.00591 1.03639 D7 -3.14138 -0.00065 0.00136 0.00000 0.00168 -3.13970 D8 1.05342 0.00485 0.01336 0.00000 0.01367 1.06709 D9 -1.05433 -0.00485 -0.01335 0.00000 -0.01365 -1.06799 D10 3.14046 0.00065 -0.00134 0.00000 -0.00166 3.13880 D11 1.04374 -0.00275 -0.00599 0.00000 -0.00598 1.03776 D12 -1.04465 0.00275 0.00602 0.00000 0.00601 -1.03864 D13 1.05356 0.00485 0.01334 0.00000 0.01364 1.06720 D14 -3.14123 -0.00065 0.00136 0.00000 0.00168 -3.13955 D15 3.14060 0.00065 -0.00136 0.00000 -0.00168 3.13892 D16 -1.05418 -0.00485 -0.01334 0.00000 -0.01364 -1.06782 D17 -1.04451 0.00275 0.00600 0.00000 0.00600 -1.03851 D18 1.04390 -0.00275 -0.00598 0.00000 -0.00597 1.03793 Item Value Threshold Converged? Maximum Force 0.178205 0.000450 NO RMS Force 0.043669 0.000300 NO Maximum Displacement 0.404446 0.001800 NO RMS Displacement 0.175618 0.001200 NO Predicted change in Energy=-4.357512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087550 1.558979 1.035434 2 1 0 -0.443182 2.593761 1.070328 3 1 0 -0.443074 1.071764 1.949065 4 1 0 1.018058 1.598004 1.102859 5 6 0 -0.090111 1.560854 -1.786240 6 1 0 -0.445403 1.073426 -2.699839 7 1 0 -0.447707 2.594989 -1.820360 8 1 0 1.015371 1.601968 -1.854497 9 6 0 -0.085015 -0.883661 -0.376989 10 1 0 -0.438699 -1.432282 0.501875 11 1 0 -0.440781 -1.431354 -1.255587 12 1 0 1.020721 -0.959815 -0.378327 13 16 0 -0.677096 0.744484 -0.375405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094744 0.000000 3 H 1.094759 1.757457 0.000000 4 H 1.108349 1.768562 1.768588 0.000000 5 C 2.821676 3.058028 3.783688 3.094562 0.000000 6 H 3.783660 4.065167 4.648905 4.108213 1.094751 7 H 3.059181 2.890692 4.065562 3.418721 1.094748 8 H 3.093539 3.415499 4.107951 2.957360 1.108350 9 C 2.821601 3.783579 3.059807 3.092795 2.821643 10 H 3.058699 4.065979 2.892166 3.415547 3.783629 11 H 3.783602 4.648810 4.066374 4.107005 3.059064 12 H 3.093753 4.107251 3.418590 2.955733 3.093532 13 S 1.732465 2.358959 2.359034 2.405683 1.732474 6 7 8 9 10 6 H 0.000000 7 H 1.757453 0.000000 8 H 1.768564 1.768574 0.000000 9 C 3.058709 3.783631 3.093902 0.000000 10 H 4.065660 4.648846 4.107735 1.094751 0.000000 11 H 2.891333 4.065766 3.417618 1.094748 1.757464 12 H 3.416578 4.107599 2.956660 1.108356 1.768583 13 S 2.358999 2.359000 2.405709 1.732459 2.358975 11 12 13 11 H 0.000000 12 H 1.768593 0.000000 13 S 2.358990 2.405665 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 1.130206 -1.173249 0.191843 2 1 0 0.876144 -2.177525 -0.162201 3 1 0 2.142685 -0.959116 -0.165273 4 1 0 1.185600 -1.228066 1.297449 5 6 0 -1.581195 -0.392119 0.191848 6 1 0 -2.324137 0.329222 -0.163375 7 1 0 -1.901383 -1.376626 -0.164098 8 1 0 -1.656734 -0.411296 1.297455 9 6 0 0.451006 1.565386 0.191839 10 1 0 1.447124 1.848163 -0.163501 11 1 0 -0.241589 2.334915 -0.163985 12 1 0 0.472297 1.640305 1.297455 13 16 0 -0.000007 -0.000006 -0.397694 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2890503 6.2887297 3.6709717 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 190.3423168450 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= 4.59D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_SCH33_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.004056 Ang= -0.46 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.667845967 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0046 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 0.037050102 0.019412584 0.033598250 2 1 -0.004335788 -0.002330596 -0.005687732 3 1 -0.004331884 -0.003766877 -0.004878899 4 1 -0.007252137 -0.002154855 -0.003751551 5 6 0.036992682 0.019490849 -0.033621677 6 1 -0.004324216 -0.003774295 0.004871020 7 1 -0.004326834 -0.002345440 0.005698935 8 1 -0.007244436 -0.002178281 0.003748351 9 6 0.037110195 -0.038738983 -0.000064348 10 1 -0.004341706 0.006089691 0.000832397 11 1 -0.004343422 0.006093130 -0.000816879 12 1 -0.007264461 0.004313647 0.000012049 13 16 -0.063388094 -0.000110573 0.000060082 ------------------------------------------------------------------- Cartesian Forces: Max 0.063388094 RMS 0.018402258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028143158 RMS 0.008455866 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.06849 0.09233 Eigenvalues --- 0.09233 0.09234 0.09497 0.09497 0.09501 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16601 0.17535 Eigenvalues --- 0.17536 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37946 Eigenvalues --- 0.45184 0.87536 0.87536 RFO step: Lambda=-1.27841653D-02 EMin= 4.73556870D-02 Quartic linear search produced a step of 0.27198. Iteration 1 RMS(Cart)= 0.02834060 RMS(Int)= 0.00292887 Iteration 2 RMS(Cart)= 0.00398372 RMS(Int)= 0.00126445 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00126444 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06877 -0.00098 0.00848 -0.00467 0.00381 2.07257 R2 2.06880 -0.00099 0.00848 -0.00471 0.00377 2.07257 R3 2.09448 -0.00754 0.01314 -0.02488 -0.01174 2.08274 R4 3.27388 0.02814 0.08993 0.02341 0.11334 3.38723 R5 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R6 2.06877 -0.00098 0.00848 -0.00469 0.00379 2.07257 R7 2.09448 -0.00754 0.01314 -0.02487 -0.01173 2.08275 R8 3.27390 0.02814 0.08994 0.02342 0.11335 3.38726 R9 2.06878 -0.00098 0.00848 -0.00468 0.00380 2.07258 R10 2.06877 -0.00098 0.00848 -0.00469 0.00379 2.07256 R11 2.09449 -0.00754 0.01314 -0.02489 -0.01175 2.08274 R12 3.27387 0.02813 0.08993 0.02341 0.11334 3.38721 A1 1.86353 0.00639 -0.00855 0.03594 0.02526 1.88879 A2 1.86380 0.00634 -0.00858 0.04641 0.03776 1.90156 A3 1.93885 -0.00826 0.00506 -0.05758 -0.05352 1.88533 A4 1.86382 0.00635 -0.00857 0.04650 0.03785 1.90167 A5 1.93893 -0.00828 0.00508 -0.05768 -0.05360 1.88533 A6 1.98837 -0.00106 0.01400 -0.00387 0.01005 1.99842 A7 1.86353 0.00639 -0.00855 0.03595 0.02527 1.88879 A8 1.86379 0.00634 -0.00858 0.04644 0.03779 1.90158 A9 1.93888 -0.00827 0.00507 -0.05763 -0.05356 1.88532 A10 1.86381 0.00634 -0.00857 0.04646 0.03780 1.90162 A11 1.93889 -0.00827 0.00507 -0.05764 -0.05357 1.88532 A12 1.98839 -0.00105 0.01401 -0.00386 0.01007 1.99846 A13 1.86355 0.00639 -0.00855 0.03593 0.02526 1.88880 A14 1.86382 0.00634 -0.00857 0.04644 0.03778 1.90160 A15 1.93887 -0.00827 0.00507 -0.05762 -0.05356 1.88531 A16 1.86384 0.00634 -0.00857 0.04646 0.03781 1.90164 A17 1.93889 -0.00827 0.00507 -0.05763 -0.05356 1.88533 A18 1.98835 -0.00105 0.01400 -0.00386 0.01006 1.99841 A19 1.90322 -0.00323 -0.00135 -0.04609 -0.05132 1.85190 A20 1.90316 -0.00321 -0.00136 -0.04598 -0.05122 1.85194 A21 1.90319 -0.00321 -0.00136 -0.04600 -0.05123 1.85196 D1 1.06566 0.00520 0.00373 0.06985 0.07206 1.13772 D2 -3.14110 -0.00245 0.00047 -0.03969 -0.03945 3.10264 D3 3.13738 0.00246 -0.00044 0.03991 0.03969 -3.10612 D4 -1.06939 -0.00520 -0.00370 -0.06964 -0.07181 -1.14120 D5 -1.04003 0.00383 0.00165 0.05490 0.05590 -0.98413 D6 1.03639 -0.00382 -0.00161 -0.05465 -0.05560 0.98079 D7 -3.13970 -0.00245 0.00046 -0.03977 -0.03954 3.10395 D8 1.06709 0.00520 0.00372 0.06976 0.07195 1.13904 D9 -1.06799 -0.00520 -0.00371 -0.06972 -0.07191 -1.13990 D10 3.13880 0.00245 -0.00045 0.03981 0.03958 -3.10480 D11 1.03776 -0.00382 -0.00163 -0.05474 -0.05572 0.98204 D12 -1.03864 0.00383 0.00164 0.05479 0.05577 -0.98286 D13 1.06720 0.00521 0.00371 0.06979 0.07198 1.13918 D14 -3.13955 -0.00246 0.00046 -0.03981 -0.03957 3.10406 D15 3.13892 0.00246 -0.00046 0.03984 0.03961 -3.10465 D16 -1.06782 -0.00520 -0.00371 -0.06976 -0.07195 -1.13977 D17 -1.03851 0.00383 0.00163 0.05483 0.05581 -0.98270 D18 1.03793 -0.00383 -0.00162 -0.05477 -0.05574 0.98218 Item Value Threshold Converged? Maximum Force 0.028143 0.000450 NO RMS Force 0.008456 0.000300 NO Maximum Displacement 0.158768 0.001800 NO RMS Displacement 0.028719 0.001200 NO Predicted change in Energy=-7.215887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070677 1.571529 1.057112 2 1 0 -0.444147 2.602702 1.066219 3 1 0 -0.443795 1.063740 1.954779 4 1 0 1.030890 1.589525 1.087704 5 6 0 -0.073256 1.573442 -1.807914 6 1 0 -0.446218 1.065442 -2.705531 7 1 0 -0.448536 2.603962 -1.816204 8 1 0 1.028256 1.593316 -1.839465 9 6 0 -0.068129 -0.908741 -0.377027 10 1 0 -0.439590 -1.433269 0.511663 11 1 0 -0.441645 -1.432328 -1.265403 12 1 0 1.033491 -0.942519 -0.378291 13 16 0 -0.761112 0.744316 -0.375325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096759 0.000000 3 H 1.096756 1.777060 0.000000 4 H 1.102139 1.789615 1.789683 0.000000 5 C 2.865028 3.075317 3.815095 3.099033 0.000000 6 H 3.815054 4.072992 4.660311 4.104284 1.096759 7 H 3.076465 2.882426 4.073403 3.413278 1.096756 8 H 3.098110 3.410253 4.104104 2.927173 1.102143 9 C 2.865048 3.815047 3.077194 3.097518 2.865083 10 H 3.076105 4.073895 2.884035 3.410487 3.815096 11 H 3.815081 4.660250 4.074301 4.103299 3.076472 12 H 3.098387 4.103488 3.413307 2.925816 3.098188 13 S 1.792444 2.373208 2.373206 2.462946 1.792459 6 7 8 9 10 6 H 0.000000 7 H 1.777062 0.000000 8 H 1.789635 1.789654 0.000000 9 C 3.076083 3.815105 3.098560 0.000000 10 H 4.073566 4.660287 4.103973 1.096760 0.000000 11 H 2.883201 4.073704 3.412429 1.096754 1.777067 12 H 3.411376 4.103842 2.926689 1.102138 1.789643 13 S 2.373213 2.373208 2.462995 1.792436 2.373184 11 12 13 11 H 0.000000 12 H 1.789666 0.000000 13 S 2.373199 2.462929 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 -0.372357 -1.611672 0.232132 2 1 0 -1.356710 -1.920911 -0.139757 3 1 0 0.374468 -2.322109 -0.142575 4 1 0 -0.378739 -1.646636 1.333697 5 6 0 -1.209606 1.128291 0.232132 6 1 0 -0.986067 2.135182 -0.140804 7 1 0 -2.198409 0.835884 -0.141553 8 1 0 -1.235904 1.152223 1.333701 9 6 0 1.581949 0.483367 0.232149 10 1 0 2.342170 -0.213602 -0.140919 11 1 0 1.823090 1.485964 -0.141374 12 1 0 1.615801 0.493974 1.333716 13 16 0 0.000024 0.000007 -0.458288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9937664 5.9935504 3.5948810 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 186.6237989134 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= 4.60D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_SCH33_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.879078 -0.000006 0.000010 0.476678 Ang= -56.94 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680128719 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012826685 0.007958204 0.013751579 2 1 -0.001021409 -0.003200896 -0.001863655 3 1 -0.001011131 -0.000017254 -0.003702717 4 1 -0.005787797 -0.002661058 -0.004613019 5 6 0.012805221 0.007963040 -0.013758333 6 1 -0.001014462 -0.000018273 0.003704805 7 1 -0.001009029 -0.003202792 0.001864822 8 1 -0.005780265 -0.002680867 0.004618418 9 6 0.012853623 -0.015849828 -0.000008697 10 1 -0.001022523 0.003215623 -0.001837605 11 1 -0.001018069 0.003209949 0.001840832 12 1 -0.005798387 0.005323028 0.000012151 13 16 -0.015022456 -0.000038874 -0.000008581 ------------------------------------------------------------------- Cartesian Forces: Max 0.015849828 RMS 0.006698614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006236371 RMS 0.003400395 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-7.22D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0983D+00 Trust test= 1.70D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05984 0.09319 Eigenvalues --- 0.09320 0.09320 0.09914 0.09914 0.09953 Eigenvalues --- 0.14565 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16494 0.16495 Eigenvalues --- 0.17574 0.31910 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37401 Eigenvalues --- 0.38661 0.87536 0.87536 RFO step: Lambda=-2.67204265D-03 EMin= 4.73556131D-02 Quartic linear search produced a step of 0.48905. Iteration 1 RMS(Cart)= 0.04935849 RMS(Int)= 0.00277068 Iteration 2 RMS(Cart)= 0.00309517 RMS(Int)= 0.00136426 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00136425 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07257 -0.00268 0.00186 -0.00852 -0.00665 2.06592 R2 2.07257 -0.00268 0.00184 -0.00850 -0.00665 2.06592 R3 2.08274 -0.00595 -0.00574 -0.01352 -0.01926 2.06348 R4 3.38723 0.00575 0.05543 0.00019 0.05562 3.44285 R5 2.07257 -0.00268 0.00186 -0.00851 -0.00666 2.06592 R6 2.07257 -0.00268 0.00186 -0.00850 -0.00665 2.06592 R7 2.08275 -0.00596 -0.00574 -0.01354 -0.01927 2.06348 R8 3.38726 0.00573 0.05544 0.00016 0.05559 3.44285 R9 2.07258 -0.00268 0.00186 -0.00852 -0.00666 2.06591 R10 2.07256 -0.00268 0.00185 -0.00849 -0.00664 2.06592 R11 2.08274 -0.00596 -0.00575 -0.01354 -0.01928 2.06346 R12 3.38721 0.00572 0.05543 0.00015 0.05558 3.44279 A1 1.88879 0.00208 0.01235 0.00483 0.01576 1.90455 A2 1.90156 0.00433 0.01846 0.02028 0.03823 1.93978 A3 1.88533 -0.00210 -0.02617 0.00438 -0.02267 1.86266 A4 1.90167 0.00433 0.01851 0.02020 0.03819 1.93986 A5 1.88533 -0.00210 -0.02621 0.00443 -0.02266 1.86267 A6 1.99842 -0.00623 0.00491 -0.05192 -0.04751 1.95091 A7 1.88879 0.00208 0.01236 0.00482 0.01575 1.90455 A8 1.90158 0.00433 0.01848 0.02028 0.03825 1.93983 A9 1.88532 -0.00210 -0.02619 0.00441 -0.02266 1.86266 A10 1.90162 0.00433 0.01849 0.02027 0.03824 1.93986 A11 1.88532 -0.00210 -0.02620 0.00437 -0.02270 1.86261 A12 1.99846 -0.00624 0.00492 -0.05197 -0.04755 1.95092 A13 1.88880 0.00207 0.01235 0.00482 0.01575 1.90455 A14 1.90160 0.00433 0.01848 0.02028 0.03825 1.93985 A15 1.88531 -0.00210 -0.02619 0.00439 -0.02268 1.86263 A16 1.90164 0.00433 0.01849 0.02028 0.03825 1.93990 A17 1.88533 -0.00210 -0.02619 0.00439 -0.02268 1.86265 A18 1.99841 -0.00624 0.00492 -0.05197 -0.04755 1.95085 A19 1.85190 -0.00187 -0.02510 -0.01751 -0.04727 1.80463 A20 1.85194 -0.00187 -0.02505 -0.01758 -0.04730 1.80464 A21 1.85196 -0.00187 -0.02505 -0.01750 -0.04722 1.80473 D1 1.13772 0.00176 0.03524 0.01241 0.04634 1.18405 D2 3.10264 -0.00197 -0.01929 -0.02251 -0.04131 3.06132 D3 -3.10612 0.00198 0.01941 0.02275 0.04167 -3.06445 D4 -1.14120 -0.00174 -0.03512 -0.01217 -0.04598 -1.18718 D5 -0.98413 0.00186 0.02734 0.01754 0.04398 -0.94015 D6 0.98079 -0.00186 -0.02719 -0.01738 -0.04367 0.93712 D7 3.10395 -0.00197 -0.01934 -0.02257 -0.04142 3.06252 D8 1.13904 0.00176 0.03519 0.01240 0.04628 1.18532 D9 -1.13990 -0.00175 -0.03517 -0.01225 -0.04611 -1.18600 D10 -3.10480 0.00198 0.01936 0.02273 0.04160 -3.06320 D11 0.98204 -0.00186 -0.02725 -0.01743 -0.04378 0.93826 D12 -0.98286 0.00187 0.02728 0.01755 0.04392 -0.93894 D13 1.13918 0.00175 0.03520 0.01232 0.04622 1.18540 D14 3.10406 -0.00197 -0.01935 -0.02261 -0.04147 3.06259 D15 -3.10465 0.00197 0.01937 0.02264 0.04153 -3.06312 D16 -1.13977 -0.00175 -0.03519 -0.01229 -0.04616 -1.18593 D17 -0.98270 0.00186 0.02730 0.01748 0.04387 -0.93882 D18 0.98218 -0.00186 -0.02726 -0.01745 -0.04382 0.93837 Item Value Threshold Converged? Maximum Force 0.006236 0.000450 NO RMS Force 0.003400 0.000300 NO Maximum Displacement 0.189747 0.001800 NO RMS Displacement 0.051284 0.001200 NO Predicted change in Energy=-2.530393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065413 1.569936 1.054305 2 1 0 -0.431416 2.600082 1.057425 3 1 0 -0.430749 1.057360 1.948151 4 1 0 1.024789 1.539486 1.000658 5 6 0 -0.067969 1.571851 -1.805178 6 1 0 -0.433355 1.059190 -2.698954 7 1 0 -0.435583 2.601427 -1.807392 8 1 0 1.022326 1.542990 -1.752570 9 6 0 -0.062882 -0.905538 -0.376994 10 1 0 -0.426800 -1.424313 0.513846 11 1 0 -0.428753 -1.423435 -1.267552 12 1 0 1.027208 -0.842109 -0.378125 13 16 0 -0.835871 0.744191 -0.375304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093238 0.000000 3 H 1.093236 1.781399 0.000000 4 H 1.091946 1.802393 1.802437 0.000000 5 C 2.859484 3.063306 3.805756 3.011292 0.000000 6 H 3.805679 4.060140 4.647106 4.005496 1.093236 7 H 3.064361 2.864820 4.060574 3.338495 1.093239 8 H 3.010390 3.335698 4.005321 2.753232 1.091945 9 C 2.859474 3.805620 3.065059 3.009832 2.859578 10 H 3.064021 4.060943 2.866347 3.335896 3.805737 11 H 3.805694 4.646958 4.061415 4.004555 3.064465 12 H 3.010587 4.004631 3.338440 2.751916 3.010497 13 S 1.821878 2.379207 2.379209 2.447002 1.821876 6 7 8 9 10 6 H 0.000000 7 H 1.781399 0.000000 8 H 1.802419 1.802441 0.000000 9 C 3.064133 3.805752 3.010843 0.000000 10 H 4.060779 4.647021 4.005184 1.093234 0.000000 11 H 2.865722 4.060910 3.337747 1.093240 1.781400 12 H 3.336830 4.005059 2.752785 1.091934 1.802419 13 S 2.379201 2.379166 2.447006 1.821845 2.379146 11 12 13 11 H 0.000000 12 H 1.802454 0.000000 13 S 2.379171 2.446920 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 0.029939 -1.650650 0.261617 2 1 0 -0.852092 -2.183921 -0.102816 3 1 0 0.929034 -2.152803 -0.105310 4 1 0 0.030342 -1.588972 1.351820 5 6 0 -1.444527 0.799370 0.261652 6 1 0 -1.466102 1.829522 -0.103707 7 1 0 -2.328820 0.270965 -0.104389 8 1 0 -1.390759 0.769154 1.351854 9 6 0 1.414581 0.851221 0.261667 10 1 0 2.317445 0.354837 -0.103849 11 1 0 1.399152 1.881311 -0.104188 12 1 0 1.361565 0.819532 1.351852 13 16 0 0.000017 0.000045 -0.508805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8985632 5.8981629 3.6359194 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 185.7216809673 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= 4.41D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_SCH33_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992495 -0.000009 0.000003 -0.122288 Ang= -14.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683111124 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001576104 0.000830604 0.001440962 2 1 0.000772615 -0.000734350 0.000223322 3 1 0.000780536 0.000556890 -0.000525028 4 1 -0.000592935 -0.000629868 -0.001096144 5 6 -0.001576593 0.000821634 -0.001425858 6 1 0.000776288 0.000561090 0.000522508 7 1 0.000781897 -0.000732457 -0.000225307 8 1 -0.000593165 -0.000636716 0.001090134 9 6 -0.001579919 -0.001655926 -0.000000612 10 1 0.000777216 0.000171224 -0.000746340 11 1 0.000782808 0.000172851 0.000747415 12 1 -0.000589810 0.001255549 -0.000005713 13 16 0.001837166 0.000019476 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837166 RMS 0.000906382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002411089 RMS 0.000823536 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 Update second derivatives using D2CorX and points 4 5 DE= -2.98D-03 DEPred=-2.53D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.4270D+00 8.0160D-01 Trust test= 1.18D+00 RLast= 2.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05331 0.09634 Eigenvalues --- 0.09634 0.09635 0.10116 0.10116 0.10196 Eigenvalues --- 0.14560 0.15686 0.15687 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17987 0.32218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38381 0.87536 0.87536 RFO step: Lambda=-1.88601825D-04 EMin= 4.73550418D-02 Quartic linear search produced a step of 0.10541. Iteration 1 RMS(Cart)= 0.01505428 RMS(Int)= 0.00018938 Iteration 2 RMS(Cart)= 0.00016372 RMS(Int)= 0.00010393 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.00095 -0.00070 -0.00210 -0.00280 2.06312 R2 2.06592 -0.00095 -0.00070 -0.00211 -0.00281 2.06311 R3 2.06348 -0.00052 -0.00203 -0.00018 -0.00221 2.06127 R4 3.44285 -0.00022 0.00586 -0.00199 0.00387 3.44672 R5 2.06592 -0.00095 -0.00070 -0.00210 -0.00280 2.06311 R6 2.06592 -0.00095 -0.00070 -0.00211 -0.00281 2.06311 R7 2.06348 -0.00052 -0.00203 -0.00018 -0.00221 2.06126 R8 3.44285 -0.00022 0.00586 -0.00199 0.00387 3.44671 R9 2.06591 -0.00095 -0.00070 -0.00210 -0.00280 2.06312 R10 2.06592 -0.00095 -0.00070 -0.00211 -0.00281 2.06311 R11 2.06346 -0.00052 -0.00203 -0.00016 -0.00219 2.06126 R12 3.44279 -0.00021 0.00586 -0.00197 0.00388 3.44667 A1 1.90455 -0.00013 0.00166 0.00086 0.00244 1.90699 A2 1.93978 0.00027 0.00403 -0.00148 0.00249 1.94227 A3 1.86266 0.00104 -0.00239 0.00803 0.00558 1.86824 A4 1.93986 0.00027 0.00403 -0.00149 0.00248 1.94233 A5 1.86267 0.00104 -0.00239 0.00805 0.00560 1.86827 A6 1.95091 -0.00241 -0.00501 -0.01309 -0.01815 1.93276 A7 1.90455 -0.00013 0.00166 0.00085 0.00243 1.90697 A8 1.93983 0.00026 0.00403 -0.00153 0.00244 1.94227 A9 1.86266 0.00105 -0.00239 0.00805 0.00560 1.86826 A10 1.93986 0.00027 0.00403 -0.00150 0.00247 1.94233 A11 1.86261 0.00105 -0.00239 0.00811 0.00565 1.86826 A12 1.95092 -0.00241 -0.00501 -0.01308 -0.01815 1.93277 A13 1.90455 -0.00014 0.00166 0.00083 0.00241 1.90696 A14 1.93985 0.00026 0.00403 -0.00151 0.00246 1.94231 A15 1.86263 0.00105 -0.00239 0.00810 0.00564 1.86827 A16 1.93990 0.00026 0.00403 -0.00157 0.00240 1.94229 A17 1.86265 0.00105 -0.00239 0.00809 0.00563 1.86828 A18 1.95085 -0.00240 -0.00501 -0.01303 -0.01810 1.93275 A19 1.80463 -0.00030 -0.00498 -0.00185 -0.00719 1.79744 A20 1.80464 -0.00030 -0.00499 -0.00184 -0.00718 1.79746 A21 1.80473 -0.00032 -0.00498 -0.00200 -0.00733 1.79740 D1 1.18405 -0.00016 0.00488 -0.00265 0.00216 1.18621 D2 3.06132 -0.00070 -0.00435 -0.00600 -0.01030 3.05103 D3 -3.06445 0.00070 0.00439 0.00616 0.01049 -3.05395 D4 -1.18718 0.00017 -0.00485 0.00281 -0.00196 -1.18913 D5 -0.94015 0.00027 0.00464 0.00176 0.00632 -0.93383 D6 0.93712 -0.00026 -0.00460 -0.00160 -0.00613 0.93099 D7 3.06252 -0.00069 -0.00437 -0.00601 -0.01031 3.05221 D8 1.18532 -0.00017 0.00488 -0.00278 0.00202 1.18735 D9 -1.18600 0.00017 -0.00486 0.00283 -0.00196 -1.18796 D10 -3.06320 0.00069 0.00438 0.00606 0.01038 -3.05282 D11 0.93826 -0.00026 -0.00461 -0.00156 -0.00610 0.93216 D12 -0.93894 0.00026 0.00463 0.00168 0.00624 -0.93270 D13 1.18540 -0.00017 0.00487 -0.00281 0.00199 1.18738 D14 3.06259 -0.00069 -0.00437 -0.00605 -0.01036 3.05223 D15 -3.06312 0.00069 0.00438 0.00602 0.01034 -3.05278 D16 -1.18593 0.00017 -0.00487 0.00278 -0.00201 -1.18794 D17 -0.93882 0.00026 0.00462 0.00156 0.00612 -0.93271 D18 0.93837 -0.00026 -0.00462 -0.00168 -0.00623 0.93214 Item Value Threshold Converged? Maximum Force 0.002411 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.055120 0.001800 NO RMS Displacement 0.015099 0.001200 NO Predicted change in Energy=-1.224067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068690 1.568552 1.051875 2 1 0 -0.424437 2.600694 1.059400 3 1 0 -0.423601 1.058714 1.949662 4 1 0 1.018532 1.525029 0.975397 5 6 0 -0.071200 1.570353 -1.802673 6 1 0 -0.426292 1.060489 -2.700378 7 1 0 -0.428356 2.602010 -1.809344 8 1 0 1.016151 1.528210 -1.727320 9 6 0 -0.066146 -0.902629 -0.377028 10 1 0 -0.419634 -1.426266 0.513352 11 1 0 -0.421673 -1.425314 -1.267154 12 1 0 1.020933 -0.812941 -0.378234 13 16 0 -0.850055 0.744215 -0.375237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091755 0.000000 3 H 1.091750 1.780526 0.000000 4 H 1.090777 1.801741 1.801774 0.000000 5 C 2.854550 3.062326 3.803417 2.984500 0.000000 6 H 3.803341 4.063024 4.650041 3.976761 1.091753 7 H 3.063326 2.868746 4.063485 3.317854 1.091752 8 H 2.983695 3.315317 3.976621 2.702720 1.090774 9 C 2.854559 3.803285 3.064005 2.983137 2.854493 10 H 3.063022 4.063816 2.870214 3.315411 3.803302 11 H 3.803384 4.649903 4.064272 3.975896 3.063271 12 H 2.983957 3.976027 3.317962 2.701560 2.983601 13 S 1.823927 2.384502 2.384518 2.434235 1.823923 6 7 8 9 10 6 H 0.000000 7 H 1.780515 0.000000 8 H 1.801734 1.801771 0.000000 9 C 3.062922 3.803317 2.983896 0.000000 10 H 4.063502 4.649946 3.976307 1.091754 0.000000 11 H 2.869384 4.063662 3.316986 1.091752 1.780508 12 H 3.316105 3.976230 2.702045 1.090773 1.801756 13 S 2.384509 2.384512 2.434236 1.823900 2.384500 11 12 13 11 H 0.000000 12 H 1.801746 0.000000 13 S 2.384509 2.434202 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 -1.628510 -0.253265 0.264480 2 1 0 -2.281263 0.546991 -0.089686 3 1 0 -2.008771 -1.212559 -0.091998 4 1 0 -1.541329 -0.241155 1.351700 5 6 0 0.594921 1.536932 0.264464 6 1 0 1.613910 1.702756 -0.090628 7 1 0 -0.046465 2.345708 -0.091100 8 1 0 0.562915 1.454973 1.351683 9 6 0 1.033597 -1.283652 0.264472 10 1 0 0.667755 -2.249059 -0.090597 11 1 0 2.054713 -1.132567 -0.091080 12 1 0 0.978642 -1.214899 1.351689 13 16 0 -0.000010 -0.000017 -0.516905 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8978676 5.8976089 3.6509635 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 185.7863324417 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= 4.37D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_SCH33_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.753570 0.000015 -0.000012 0.657368 Ang= 82.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683254521 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139199 -0.000200342 -0.000359516 2 1 0.000373970 0.000033630 -0.000027593 3 1 0.000380029 -0.000045852 0.000016293 4 1 0.000292694 -0.000009620 -0.000021002 5 6 -0.001138978 -0.000208597 0.000348439 6 1 0.000375179 -0.000043664 -0.000015644 7 1 0.000377384 0.000038299 0.000027913 8 1 0.000290087 -0.000007735 0.000026030 9 6 -0.001141743 0.000394980 0.000006574 10 1 0.000377510 0.000008080 0.000045329 11 1 0.000375226 0.000010176 -0.000048068 12 1 0.000292105 0.000023981 0.000007877 13 16 0.000285737 0.000006664 -0.000006631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141743 RMS 0.000378652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445873 RMS 0.000235010 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 4 5 6 DE= -1.43D-04 DEPred=-1.22D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 1.4270D+00 1.4674D-01 Trust test= 1.17D+00 RLast= 4.89D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04705 0.04736 0.04736 0.04744 0.09205 Eigenvalues --- 0.09717 0.09717 0.09717 0.10086 0.10086 Eigenvalues --- 0.15573 0.15573 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16228 Eigenvalues --- 0.17088 0.32475 0.37112 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39108 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.19159960D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21632 -0.21632 Iteration 1 RMS(Cart)= 0.00531488 RMS(Int)= 0.00001863 Iteration 2 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06312 -0.00009 -0.00061 0.00006 -0.00055 2.06257 R2 2.06311 -0.00009 -0.00061 0.00007 -0.00054 2.06257 R3 2.06127 0.00029 -0.00048 0.00109 0.00061 2.06188 R4 3.44672 -0.00045 0.00084 -0.00168 -0.00084 3.44588 R5 2.06311 -0.00009 -0.00061 0.00006 -0.00054 2.06257 R6 2.06311 -0.00009 -0.00061 0.00007 -0.00054 2.06257 R7 2.06126 0.00029 -0.00048 0.00108 0.00060 2.06186 R8 3.44671 -0.00044 0.00084 -0.00167 -0.00084 3.44588 R9 2.06312 -0.00009 -0.00061 0.00006 -0.00055 2.06257 R10 2.06311 -0.00009 -0.00061 0.00007 -0.00054 2.06257 R11 2.06126 0.00029 -0.00047 0.00108 0.00061 2.06187 R12 3.44667 -0.00044 0.00084 -0.00167 -0.00083 3.44585 A1 1.90699 0.00007 0.00053 0.00158 0.00209 1.90908 A2 1.94227 -0.00022 0.00054 -0.00228 -0.00174 1.94054 A3 1.86824 0.00031 0.00121 0.00144 0.00264 1.87088 A4 1.94233 -0.00022 0.00054 -0.00230 -0.00176 1.94057 A5 1.86827 0.00031 0.00121 0.00142 0.00262 1.87089 A6 1.93276 -0.00021 -0.00393 0.00045 -0.00348 1.92928 A7 1.90697 0.00007 0.00053 0.00158 0.00209 1.90906 A8 1.94227 -0.00021 0.00053 -0.00223 -0.00170 1.94057 A9 1.86826 0.00031 0.00121 0.00142 0.00262 1.87088 A10 1.94233 -0.00022 0.00053 -0.00230 -0.00177 1.94056 A11 1.86826 0.00031 0.00122 0.00142 0.00264 1.87090 A12 1.93277 -0.00021 -0.00393 0.00041 -0.00352 1.92925 A13 1.90696 0.00007 0.00052 0.00159 0.00209 1.90906 A14 1.94231 -0.00022 0.00053 -0.00231 -0.00178 1.94053 A15 1.86827 0.00031 0.00122 0.00142 0.00263 1.87090 A16 1.94229 -0.00021 0.00052 -0.00223 -0.00171 1.94058 A17 1.86828 0.00030 0.00122 0.00139 0.00260 1.87088 A18 1.93275 -0.00021 -0.00392 0.00044 -0.00347 1.92928 A19 1.79744 -0.00018 -0.00156 -0.00170 -0.00328 1.79416 A20 1.79746 -0.00018 -0.00155 -0.00170 -0.00327 1.79419 A21 1.79740 -0.00016 -0.00159 -0.00154 -0.00315 1.79425 D1 1.18621 -0.00005 0.00047 -0.00019 0.00026 1.18646 D2 3.05103 -0.00033 -0.00223 -0.00290 -0.00513 3.04589 D3 -3.05395 0.00034 0.00227 0.00306 0.00534 -3.04862 D4 -1.18913 0.00006 -0.00042 0.00036 -0.00005 -1.18919 D5 -0.93383 0.00014 0.00137 0.00141 0.00278 -0.93105 D6 0.93099 -0.00014 -0.00133 -0.00129 -0.00261 0.92838 D7 3.05221 -0.00034 -0.00223 -0.00307 -0.00530 3.04691 D8 1.18735 -0.00005 0.00044 -0.00024 0.00018 1.18753 D9 -1.18796 0.00005 -0.00042 0.00019 -0.00022 -1.18818 D10 -3.05282 0.00034 0.00225 0.00302 0.00526 -3.04756 D11 0.93216 -0.00015 -0.00132 -0.00148 -0.00280 0.92937 D12 -0.93270 0.00015 0.00135 0.00134 0.00269 -0.93001 D13 1.18738 -0.00004 0.00043 -0.00016 0.00026 1.18764 D14 3.05223 -0.00034 -0.00224 -0.00298 -0.00523 3.04700 D15 -3.05278 0.00034 0.00224 0.00310 0.00533 -3.04745 D16 -1.18794 0.00005 -0.00043 0.00027 -0.00015 -1.18809 D17 -0.93271 0.00015 0.00132 0.00151 0.00283 -0.92988 D18 0.93214 -0.00014 -0.00135 -0.00132 -0.00266 0.92948 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000235 0.000300 YES Maximum Displacement 0.017424 0.001800 NO RMS Displacement 0.005326 0.001200 NO Predicted change in Energy=-1.322514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070645 1.567275 1.049628 2 1 0 -0.421330 2.600827 1.058848 3 1 0 -0.420343 1.058080 1.949474 4 1 0 1.016330 1.520435 0.967244 5 6 0 -0.073182 1.569134 -1.800500 6 1 0 -0.423114 1.059981 -2.700282 7 1 0 -0.425249 2.602227 -1.808800 8 1 0 1.013926 1.523662 -1.719224 9 6 0 -0.068149 -0.900142 -0.376975 10 1 0 -0.416582 -1.425885 0.513802 11 1 0 -0.418499 -1.424943 -1.267558 12 1 0 1.018676 -0.803721 -0.378062 13 16 0 -0.856307 0.744188 -0.375278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091465 0.000000 3 H 1.091463 1.781372 0.000000 4 H 1.091099 1.800696 1.800716 0.000000 5 C 2.850129 3.059651 3.800526 2.974864 0.000000 6 H 3.800447 4.062667 4.649757 3.966707 1.091465 7 H 3.060634 2.867651 4.063132 3.309811 1.091467 8 H 2.974010 3.307254 3.966515 2.686471 1.091091 9 C 2.850149 3.800410 3.061215 2.973586 2.850223 10 H 3.060358 4.063436 2.869015 3.307514 3.800534 11 H 3.800490 4.649624 4.063828 3.965896 3.060681 12 H 2.974313 3.966015 3.309758 2.685433 2.974209 13 S 1.823483 2.386007 2.386014 2.431397 1.823479 6 7 8 9 10 6 H 0.000000 7 H 1.781366 0.000000 8 H 1.800710 1.800708 0.000000 9 C 3.060365 3.800557 2.974449 0.000000 10 H 4.063239 4.649758 3.966433 1.091465 0.000000 11 H 2.868373 4.063383 3.309096 1.091467 1.781362 12 H 3.308299 3.966409 2.686158 1.091094 1.800687 13 S 2.386006 2.386023 2.431366 1.823463 2.386009 11 12 13 11 H 0.000000 12 H 1.800720 0.000000 13 S 2.385995 2.431376 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 -0.245230 -1.627154 0.265343 2 1 0 -1.204815 -2.012646 -0.083780 3 1 0 0.556506 -2.279162 -0.085936 4 1 0 -0.229774 -1.533669 1.352320 5 6 0 -1.286596 1.025918 0.265371 6 1 0 -1.141345 2.049525 -0.084523 7 1 0 -2.252147 0.656907 -0.085118 8 1 0 -1.212717 0.966521 1.352336 9 6 0 1.531803 0.601188 0.265376 10 1 0 2.345640 -0.036341 -0.084655 11 1 0 1.694978 1.621938 -0.084970 12 1 0 1.443521 0.566720 1.352346 13 16 0 0.000018 0.000031 -0.520285 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9028429 5.9024748 3.6613316 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 185.8764974035 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.32D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_SCH33_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.805980 -0.000011 0.000012 -0.591943 Ang= -72.59 deg. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683271239 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388021 -0.000215919 -0.000363744 2 1 0.000103053 0.000116359 -0.000027895 3 1 0.000108497 -0.000086721 0.000084823 4 1 0.000158737 0.000052796 0.000084980 5 6 -0.000386557 -0.000215895 0.000360882 6 1 0.000107093 -0.000084964 -0.000086367 7 1 0.000104791 0.000114052 0.000033390 8 1 0.000159370 0.000055424 -0.000086754 9 6 -0.000388551 0.000410687 -0.000006055 10 1 0.000102463 -0.000032205 0.000117016 11 1 0.000108045 -0.000030744 -0.000116039 12 1 0.000157648 -0.000097054 0.000000870 13 16 0.000053432 0.000014185 0.000004893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410687 RMS 0.000178166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241110 RMS 0.000101259 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 4 5 6 7 DE= -1.67D-05 DEPred=-1.32D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 1.4270D+00 5.6675D-02 Trust test= 1.26D+00 RLast= 1.89D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04424 0.04736 0.04736 0.04742 0.07862 Eigenvalues --- 0.09732 0.09732 0.09732 0.10066 0.10066 Eigenvalues --- 0.14495 0.15524 0.15524 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18874 0.31377 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37792 Eigenvalues --- 0.39028 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.41322687D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67078 -0.82565 0.15487 Iteration 1 RMS(Cart)= 0.00140610 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06257 0.00008 0.00007 0.00016 0.00022 2.06279 R2 2.06257 0.00008 0.00007 0.00014 0.00021 2.06278 R3 2.06188 0.00015 0.00075 -0.00017 0.00058 2.06246 R4 3.44588 -0.00024 -0.00116 -0.00030 -0.00146 3.44443 R5 2.06257 0.00008 0.00007 0.00015 0.00022 2.06279 R6 2.06257 0.00007 0.00007 0.00013 0.00020 2.06278 R7 2.06186 0.00015 0.00074 -0.00017 0.00058 2.06244 R8 3.44588 -0.00024 -0.00116 -0.00029 -0.00145 3.44442 R9 2.06257 0.00008 0.00007 0.00016 0.00023 2.06280 R10 2.06257 0.00007 0.00007 0.00013 0.00021 2.06278 R11 2.06187 0.00015 0.00075 -0.00017 0.00057 2.06244 R12 3.44585 -0.00024 -0.00116 -0.00029 -0.00145 3.44440 A1 1.90908 0.00004 0.00102 -0.00006 0.00097 1.91004 A2 1.94054 -0.00013 -0.00155 -0.00006 -0.00161 1.93892 A3 1.87088 0.00006 0.00090 0.00011 0.00102 1.87190 A4 1.94057 -0.00013 -0.00157 -0.00004 -0.00161 1.93896 A5 1.87089 0.00006 0.00089 0.00013 0.00102 1.87191 A6 1.92928 0.00011 0.00048 -0.00007 0.00041 1.92969 A7 1.90906 0.00004 0.00102 -0.00004 0.00098 1.91005 A8 1.94057 -0.00013 -0.00152 -0.00009 -0.00161 1.93896 A9 1.87088 0.00006 0.00089 0.00014 0.00103 1.87191 A10 1.94056 -0.00013 -0.00157 -0.00006 -0.00163 1.93893 A11 1.87090 0.00006 0.00089 0.00006 0.00096 1.87186 A12 1.92925 0.00011 0.00045 0.00001 0.00046 1.92971 A13 1.90906 0.00004 0.00103 -0.00006 0.00098 1.91003 A14 1.94053 -0.00013 -0.00157 -0.00001 -0.00159 1.93894 A15 1.87090 0.00006 0.00089 0.00009 0.00098 1.87189 A16 1.94058 -0.00013 -0.00152 -0.00008 -0.00160 1.93898 A17 1.87088 0.00007 0.00087 0.00018 0.00105 1.87194 A18 1.92928 0.00010 0.00047 -0.00010 0.00037 1.92965 A19 1.79416 -0.00005 -0.00109 0.00019 -0.00089 1.79327 A20 1.79419 -0.00006 -0.00108 0.00016 -0.00091 1.79327 A21 1.79425 -0.00006 -0.00098 0.00005 -0.00092 1.79333 D1 1.18646 -0.00001 -0.00016 -0.00005 -0.00021 1.18625 D2 3.04589 -0.00010 -0.00185 0.00011 -0.00174 3.04415 D3 -3.04862 0.00011 0.00195 0.00000 0.00196 -3.04666 D4 -1.18919 0.00001 0.00027 0.00016 0.00043 -1.18876 D5 -0.93105 0.00005 0.00088 -0.00001 0.00088 -0.93017 D6 0.92838 -0.00004 -0.00080 0.00016 -0.00065 0.92773 D7 3.04691 -0.00010 -0.00196 0.00007 -0.00189 3.04502 D8 1.18753 -0.00001 -0.00019 -0.00018 -0.00037 1.18717 D9 -1.18818 0.00001 0.00016 0.00012 0.00027 -1.18791 D10 -3.04756 0.00010 0.00192 -0.00013 0.00179 -3.04577 D11 0.92937 -0.00005 -0.00093 0.00008 -0.00085 0.92852 D12 -0.93001 0.00004 0.00084 -0.00017 0.00067 -0.92934 D13 1.18764 -0.00001 -0.00013 -0.00015 -0.00028 1.18736 D14 3.04700 -0.00010 -0.00190 0.00011 -0.00179 3.04521 D15 -3.04745 0.00010 0.00198 -0.00009 0.00189 -3.04556 D16 -1.18809 0.00001 0.00021 0.00018 0.00038 -1.18771 D17 -0.92988 0.00005 0.00095 -0.00013 0.00082 -0.92906 D18 0.92948 -0.00004 -0.00082 0.00013 -0.00069 0.92879 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.003318 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-2.059125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071472 1.566625 1.048513 2 1 0 -0.420375 2.600899 1.058281 3 1 0 -0.419251 1.057419 1.949233 4 1 0 1.015774 1.519657 0.965724 5 6 0 -0.074006 1.568469 -1.799396 6 1 0 -0.422069 1.059345 -2.700060 7 1 0 -0.424281 2.602281 -1.808168 8 1 0 1.013379 1.522872 -1.717779 9 6 0 -0.069022 -0.898852 -0.376975 10 1 0 -0.415677 -1.425362 0.514192 11 1 0 -0.417475 -1.424439 -1.267973 12 1 0 1.018069 -0.802004 -0.377999 13 16 0 -0.858063 0.744206 -0.375277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091582 0.000000 3 H 1.091576 1.782169 0.000000 4 H 1.091404 1.800049 1.800069 0.000000 5 C 2.847911 3.058138 3.799024 2.972523 0.000000 6 H 3.798955 4.062207 4.649294 3.964499 1.091582 7 H 3.059033 2.866452 4.062596 3.307614 1.091575 8 H 2.971732 3.305194 3.964348 2.683506 1.091397 9 C 2.847911 3.798903 3.059558 2.971331 2.847978 10 H 3.058752 4.062860 2.867674 3.305460 3.799007 11 H 3.798985 4.649173 4.063254 3.963749 3.059065 12 H 2.971942 3.963808 3.307469 2.682482 2.971892 13 S 1.822711 2.386204 2.386211 2.431228 1.822710 6 7 8 9 10 6 H 0.000000 7 H 1.782170 0.000000 8 H 1.800068 1.800044 0.000000 9 C 3.058742 3.799007 2.972221 0.000000 10 H 4.062662 4.649230 3.964339 1.091586 0.000000 11 H 2.867067 4.062798 3.307010 1.091577 1.782166 12 H 3.306144 3.964204 2.683298 1.091397 1.800057 13 S 2.386215 2.386166 2.431240 1.822698 2.386186 11 12 13 11 H 0.000000 12 H 1.800074 0.000000 13 S 2.386219 2.431181 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 -0.071563 -1.642683 0.265411 2 1 0 -0.985334 -2.128394 -0.081948 3 1 0 0.795103 -2.206936 -0.083940 4 1 0 -0.066181 -1.547675 1.352659 5 6 0 -1.386860 0.883301 0.265434 6 1 0 -1.351192 1.917304 -0.082584 7 1 0 -2.308775 0.414252 -0.083280 8 1 0 -1.306859 0.831805 1.352677 9 6 0 1.458420 0.759348 0.265440 10 1 0 2.336034 0.211552 -0.082804 11 1 0 1.513151 1.792369 -0.083002 12 1 0 1.373916 0.715471 1.352676 13 16 0 0.000010 0.000028 -0.521135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9069108 5.9066244 3.6660479 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 185.9347496964 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_SCH33_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998595 -0.000001 0.000004 -0.052996 Ang= -6.08 deg. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274367 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013838 -0.000003096 -0.000023100 2 1 -0.000008897 -0.000001809 0.000002306 3 1 -0.000005072 -0.000003567 0.000001394 4 1 -0.000010809 -0.000004017 -0.000005088 5 6 0.000014728 -0.000015121 0.000021581 6 1 -0.000005488 0.000000543 0.000000535 7 1 -0.000007037 0.000003141 -0.000001603 8 1 -0.000009626 -0.000010128 0.000000042 9 6 0.000013164 0.000020624 0.000010195 10 1 -0.000003948 0.000001684 -0.000002495 11 1 -0.000006017 0.000001067 -0.000002170 12 1 -0.000000017 0.000004445 -0.000001738 13 16 0.000015180 0.000006236 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023100 RMS 0.000009174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029363 RMS 0.000008579 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.13D-06 DEPred=-2.06D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-03 DXNew= 1.4270D+00 2.3176D-02 Trust test= 1.52D+00 RLast= 7.73D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04480 0.04736 0.04737 0.04755 0.07960 Eigenvalues --- 0.09729 0.09729 0.09734 0.10056 0.10057 Eigenvalues --- 0.13558 0.15510 0.15530 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.17952 0.30319 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37287 Eigenvalues --- 0.38747 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01868 -0.02303 0.00755 -0.00320 Iteration 1 RMS(Cart)= 0.00012233 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R2 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R3 2.06246 -0.00001 0.00000 -0.00002 -0.00002 2.06243 R4 3.44443 -0.00003 -0.00001 -0.00007 -0.00008 3.44435 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06278 0.00001 0.00000 0.00002 0.00001 2.06279 R7 2.06244 -0.00001 0.00000 -0.00002 -0.00002 2.06243 R8 3.44442 -0.00003 -0.00001 -0.00007 -0.00008 3.44434 R9 2.06280 0.00000 0.00000 0.00000 -0.00001 2.06279 R10 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R11 2.06244 0.00000 0.00000 0.00001 0.00001 2.06245 R12 3.44440 -0.00002 -0.00001 -0.00006 -0.00007 3.44433 A1 1.91004 0.00000 0.00002 -0.00002 -0.00001 1.91004 A2 1.93892 0.00001 -0.00001 0.00006 0.00005 1.93897 A3 1.87190 0.00000 0.00003 0.00000 0.00002 1.87192 A4 1.93896 0.00001 -0.00001 0.00002 0.00001 1.93897 A5 1.87191 -0.00001 0.00003 -0.00005 -0.00002 1.87189 A6 1.92969 -0.00001 -0.00004 -0.00002 -0.00005 1.92963 A7 1.91005 0.00000 0.00002 -0.00003 -0.00001 1.91003 A8 1.93896 0.00000 -0.00001 0.00000 -0.00001 1.93895 A9 1.87191 0.00000 0.00003 -0.00003 0.00000 1.87191 A10 1.93893 0.00001 -0.00001 0.00006 0.00005 1.93898 A11 1.87186 0.00000 0.00002 0.00001 0.00003 1.87189 A12 1.92971 -0.00001 -0.00003 -0.00001 -0.00005 1.92966 A13 1.91003 0.00000 0.00002 -0.00002 0.00000 1.91003 A14 1.93894 0.00001 -0.00001 0.00004 0.00003 1.93897 A15 1.87189 0.00000 0.00002 -0.00001 0.00001 1.87190 A16 1.93898 0.00001 -0.00001 0.00002 0.00001 1.93899 A17 1.87194 -0.00001 0.00003 -0.00006 -0.00003 1.87191 A18 1.92965 0.00000 -0.00004 0.00001 -0.00002 1.92963 A19 1.79327 0.00000 -0.00003 0.00002 0.00000 1.79327 A20 1.79327 -0.00001 -0.00003 -0.00004 -0.00007 1.79321 A21 1.79333 -0.00001 -0.00003 -0.00009 -0.00011 1.79322 D1 1.18625 0.00001 0.00000 0.00013 0.00013 1.18638 D2 3.04415 0.00000 -0.00004 0.00003 -0.00002 3.04414 D3 -3.04666 0.00001 0.00005 0.00007 0.00012 -3.04654 D4 -1.18876 -0.00001 0.00000 -0.00002 -0.00002 -1.18878 D5 -0.93017 0.00001 0.00002 0.00006 0.00009 -0.93009 D6 0.92773 -0.00001 -0.00002 -0.00004 -0.00006 0.92767 D7 3.04502 0.00000 -0.00005 0.00004 -0.00001 3.04501 D8 1.18717 0.00001 0.00000 0.00010 0.00010 1.18726 D9 -1.18791 0.00000 0.00000 -0.00001 -0.00001 -1.18792 D10 -3.04577 0.00000 0.00004 0.00005 0.00010 -3.04567 D11 0.92852 0.00000 -0.00002 0.00006 0.00004 0.92856 D12 -0.92934 0.00001 0.00002 0.00012 0.00014 -0.92919 D13 1.18736 0.00000 0.00000 0.00004 0.00004 1.18740 D14 3.04521 0.00000 -0.00004 0.00003 -0.00002 3.04519 D15 -3.04556 0.00000 0.00005 -0.00001 0.00003 -3.04553 D16 -1.18771 0.00000 0.00000 -0.00003 -0.00002 -1.18774 D17 -0.92906 0.00000 0.00002 -0.00001 0.00001 -0.92905 D18 0.92879 0.00000 -0.00002 -0.00002 -0.00005 0.92874 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-8.429294D-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) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8227 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8227 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4375 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.092 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2518 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0944 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2526 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5628 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4376 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0944 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2527 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0927 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2495 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5642 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4368 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0931 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2512 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0954 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2541 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5607 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7466 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7471 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7505 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 67.9674 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4172 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.5608 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.1109 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.295 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.1549 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4668 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0195 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0624 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.5096 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.2001 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2471 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0307 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.4776 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4978 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0509 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.2312 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.2156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071472 1.566625 1.048513 2 1 0 -0.420375 2.600899 1.058281 3 1 0 -0.419251 1.057419 1.949233 4 1 0 1.015774 1.519657 0.965724 5 6 0 -0.074006 1.568469 -1.799396 6 1 0 -0.422069 1.059345 -2.700060 7 1 0 -0.424281 2.602281 -1.808168 8 1 0 1.013379 1.522872 -1.717779 9 6 0 -0.069022 -0.898852 -0.376975 10 1 0 -0.415677 -1.425362 0.514192 11 1 0 -0.417475 -1.424439 -1.267973 12 1 0 1.018069 -0.802004 -0.377999 13 16 0 -0.858063 0.744206 -0.375277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091582 0.000000 3 H 1.091576 1.782169 0.000000 4 H 1.091404 1.800049 1.800069 0.000000 5 C 2.847911 3.058138 3.799024 2.972523 0.000000 6 H 3.798955 4.062207 4.649294 3.964499 1.091582 7 H 3.059033 2.866452 4.062596 3.307614 1.091575 8 H 2.971732 3.305194 3.964348 2.683506 1.091397 9 C 2.847911 3.798903 3.059558 2.971331 2.847978 10 H 3.058752 4.062860 2.867674 3.305460 3.799007 11 H 3.798985 4.649173 4.063254 3.963749 3.059065 12 H 2.971942 3.963808 3.307469 2.682482 2.971892 13 S 1.822711 2.386204 2.386211 2.431228 1.822710 6 7 8 9 10 6 H 0.000000 7 H 1.782170 0.000000 8 H 1.800068 1.800044 0.000000 9 C 3.058742 3.799007 2.972221 0.000000 10 H 4.062662 4.649230 3.964339 1.091586 0.000000 11 H 2.867067 4.062798 3.307010 1.091577 1.782166 12 H 3.306144 3.964204 2.683298 1.091397 1.800057 13 S 2.386215 2.386166 2.431240 1.822698 2.386186 11 12 13 11 H 0.000000 12 H 1.800074 0.000000 13 S 2.386219 2.431181 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 -0.071563 -1.642683 0.265411 2 1 0 -0.985334 -2.128394 -0.081948 3 1 0 0.795103 -2.206936 -0.083940 4 1 0 -0.066181 -1.547675 1.352659 5 6 0 -1.386860 0.883301 0.265434 6 1 0 -1.351192 1.917304 -0.082584 7 1 0 -2.308775 0.414252 -0.083280 8 1 0 -1.306859 0.831805 1.352677 9 6 0 1.458420 0.759348 0.265440 10 1 0 2.336034 0.211552 -0.082804 11 1 0 1.513151 1.792369 -0.083002 12 1 0 1.373916 0.715471 1.352676 13 16 0 0.000010 0.000028 -0.521135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9069108 5.9066244 3.6660479 ********************************************************************** 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 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18209 -1.06904 -0.92092 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66851 -0.66215 -0.66214 Alpha occ. eigenvalues -- -0.62221 -0.62220 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17627 -0.17626 -0.13431 -0.09933 -0.05808 Alpha virt. eigenvalues -- -0.05807 -0.05751 -0.02778 -0.02774 -0.00498 Alpha virt. eigenvalues -- -0.00489 0.01358 0.16087 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23367 0.23369 0.25269 0.37266 0.39645 Alpha virt. eigenvalues -- 0.39645 0.45544 0.48791 0.48797 0.56395 Alpha virt. eigenvalues -- 0.58595 0.59305 0.59314 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65521 0.66938 0.71067 0.71071 0.71729 Alpha virt. eigenvalues -- 0.71732 0.71841 0.80387 0.80387 1.09277 Alpha virt. eigenvalues -- 1.10794 1.10798 1.21618 1.24091 1.24093 Alpha virt. eigenvalues -- 1.31730 1.31730 1.39902 1.74934 1.81890 Alpha virt. eigenvalues -- 1.81892 1.82559 1.82575 1.84391 1.84393 Alpha virt. eigenvalues -- 1.87309 1.87309 1.89732 1.91310 1.91311 Alpha virt. eigenvalues -- 2.14996 2.14998 2.15223 2.15333 2.16387 Alpha virt. eigenvalues -- 2.16388 2.38462 2.42225 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62131 2.63302 2.63884 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99010 2.99011 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20246 3.21844 3.22613 3.22614 3.70235 Alpha virt. eigenvalues -- 4.20637 4.23992 4.23992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162895 0.381884 0.381894 0.376167 -0.030102 0.002098 2 H 0.381884 0.462100 -0.014791 -0.018450 -0.000576 0.000001 3 H 0.381894 -0.014791 0.462060 -0.018455 0.002099 -0.000052 4 H 0.376167 -0.018450 -0.018455 0.492236 -0.004093 0.000005 5 C -0.030102 -0.000576 0.002099 -0.004093 5.162888 0.381889 6 H 0.002098 0.000001 -0.000052 0.000005 0.381889 0.462082 7 H -0.000573 0.001496 0.000001 -0.000282 0.381890 -0.014791 8 H -0.004097 -0.000283 0.000005 0.004018 0.376167 -0.018450 9 C -0.030098 0.002098 -0.000568 -0.004104 -0.030099 -0.000573 10 H -0.000571 0.000001 0.001491 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000000 0.000005 -0.000573 0.001494 12 H -0.004101 0.000005 -0.000282 0.004026 -0.004098 -0.000283 13 S 0.250598 -0.030583 -0.030590 -0.032210 0.250596 -0.030585 7 8 9 10 11 12 1 C -0.000573 -0.004097 -0.030098 -0.000571 0.002098 -0.004101 2 H 0.001496 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000001 0.000005 -0.000568 0.001491 0.000000 -0.000282 4 H -0.000282 0.004018 -0.004104 -0.000283 0.000005 0.004026 5 C 0.381890 0.376167 -0.030099 0.002098 -0.000573 -0.004098 6 H -0.014791 -0.018450 -0.000573 0.000001 0.001494 -0.000283 7 H 0.462080 -0.018454 0.002098 -0.000052 0.000001 0.000005 8 H -0.018454 0.492234 -0.004096 0.000005 -0.000282 0.004020 9 C 0.002098 -0.004096 5.162887 0.381889 0.381890 0.376168 10 H -0.000052 0.000005 0.381889 0.462086 -0.014792 -0.018452 11 H 0.000001 -0.000282 0.381890 -0.014792 0.462072 -0.018451 12 H 0.000005 0.004020 0.376168 -0.018452 -0.018451 0.492236 13 S -0.030589 -0.032210 0.250593 -0.030588 -0.030585 -0.032211 13 1 C 0.250598 2 H -0.030583 3 H -0.030590 4 H -0.032210 5 C 0.250596 6 H -0.030585 7 H -0.030589 8 H -0.032210 9 C 0.250593 10 H -0.030588 11 H -0.030585 12 H -0.032211 13 S 14.971382 Mulliken charges: 1 1 C -0.488092 2 H 0.217150 3 H 0.217189 4 H 0.201421 5 C -0.488087 6 H 0.217165 7 H 0.217171 8 H 0.201425 9 C -0.488086 10 H 0.217169 11 H 0.217175 12 H 0.201419 13 S 0.556982 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147668 5 C 0.147673 9 C 0.147676 13 S 0.556982 Electronic spatial extent (au): = 413.9863 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9653 Tot= 0.9653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8888 YY= -22.8892 ZZ= -30.6372 XY= 0.0001 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5829 YY= 2.5826 ZZ= -5.1655 XY= 0.0001 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3887 YYY= -2.9820 ZZZ= 5.4640 XYY= -0.3905 XXY= 2.9832 XXZ= -0.7836 XZZ= 0.0020 YZZ= -0.0008 YYZ= -0.7834 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2287 YYYY= -194.2158 ZZZZ= -76.3823 XXXY= 0.0062 XXXZ= 0.3373 YYYX= -0.0028 YYYZ= -2.5595 ZZZX= 0.0022 ZZZY= -0.0010 XXYY= -64.7421 XXZZ= -50.5193 YYZZ= -50.5191 XXYZ= 2.5611 YYXZ= -0.3433 ZZXY= -0.0041 N-N= 1.859347496964D+02 E-N=-1.583493644878D+03 KE= 5.151292211225D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|JLS12 |16-Dec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Title Card Required||1,1|C,-0.0714719501,1.5666251003,1.04 85132968|H,-0.4203750807,2.6008991683,1.0582813632|H,-0.4192508668,1.0 574185851,1.9492328064|H,1.0157737022,1.5196570802,0.9657240886|C,-0.0 740061498,1.5684690461,-1.7993962922|H,-0.4220688853,1.0593446765,-2.7 000603047|H,-0.4242807261,2.6022809442,-1.8081677584|H,1.0133792401,1. 5228724877,-1.7177791183|C,-0.0690217956,-0.8988517837,-0.3769746667|H ,-0.4156767749,-1.4253618914,0.514192054|H,-0.4174751997,-1.4244386488 ,-1.2679732662|H,1.0180689407,-0.8020043794,-0.3779987474|S,-0.8580626 54,0.7442058848,-0.3752768251||Version=EM64W-G09RevD.01|State=1-A|HF=- 517.6832744|RMSD=6.229e-009|RMSF=9.174e-006|Dipole=0.3797811,0.0005791 ,-0.0003359|Quadrupole=-3.8403929,1.9203461,1.9200468,-0.0085117,0.005 1018,-0.0000557|PG=C01 [X(C3H9S1)]||@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 13:22:06 2014.