Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6264. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 = 0 Multiplicity = 1 C -0.68319 -0.59556 0.0775 C -0.68312 0.91723 0.07734 C -1.97144 1.60024 0.07733 C -3.12002 0.89241 0.07749 C -3.12009 -0.57052 0.07758 C -1.97158 -1.27845 0.07763 C 0.5501 -1.12232 0.07737 C 0.55023 1.44388 0.07732 H -1.95451 2.69077 0.07713 H -4.09416 1.38476 0.07759 H -4.09428 -1.06277 0.07755 H -1.95476 -2.36898 0.07782 H 0.67812 -2.18464 0.07741 H 0.67835 2.50619 0.07711 O 1.6941 0.30222 3.10101 O 3.17531 0.01375 1.11806 S 1.84727 0.10883 1.67787 H 1.40615 0.80178 0.0775 H 1.40608 -0.4803 0.07724 Add virtual bond connecting atoms H18 and S17 Dist= 3.40D+00. Add virtual bond connecting atoms H19 and S17 Dist= 3.33D+00. The following ModRedundant input section has been read: B 8 17 F B 7 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5128 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,7) 1.3411 estimate D2E/DX2 ! ! R4 R(2,3) 1.4582 estimate D2E/DX2 ! ! R5 R(2,8) 1.3411 estimate D2E/DX2 ! ! R6 R(3,4) 1.3492 estimate D2E/DX2 ! ! R7 R(3,9) 1.0907 estimate D2E/DX2 ! ! R8 R(4,5) 1.4629 estimate D2E/DX2 ! ! R9 R(4,10) 1.0915 estimate D2E/DX2 ! ! R10 R(5,6) 1.3492 estimate D2E/DX2 ! ! R11 R(5,11) 1.0915 estimate D2E/DX2 ! ! R12 R(6,12) 1.0907 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,17) 2.4 Frozen ! ! R15 R(7,19) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,17) 2.4549 Frozen ! ! R18 R(8,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,17) 1.4444 estimate D2E/DX2 ! ! R20 R(16,17) 1.4443 estimate D2E/DX2 ! ! R21 R(17,18) 1.7989 estimate D2E/DX2 ! ! R22 R(17,19) 1.7617 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9278 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.1255 estimate D2E/DX2 ! ! A3 A(6,1,7) 128.9467 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.9278 estimate D2E/DX2 ! ! A5 A(1,2,8) 113.1259 estimate D2E/DX2 ! ! A6 A(3,2,8) 128.9463 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4258 estimate D2E/DX2 ! ! A8 A(2,3,9) 117.0416 estimate D2E/DX2 ! ! A9 A(4,3,9) 122.5326 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.6464 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.5434 estimate D2E/DX2 ! ! A12 A(5,4,10) 116.8101 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6463 estimate D2E/DX2 ! ! A14 A(4,5,11) 116.8102 estimate D2E/DX2 ! ! A15 A(6,5,11) 121.5436 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4258 estimate D2E/DX2 ! ! A17 A(1,6,12) 117.0415 estimate D2E/DX2 ! ! A18 A(5,6,12) 122.5326 estimate D2E/DX2 ! ! A19 A(1,7,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,7,19) 120.0 estimate D2E/DX2 ! ! A21 A(13,7,19) 120.0 estimate D2E/DX2 ! ! A22 A(2,8,14) 120.0 estimate D2E/DX2 ! ! A23 A(2,8,18) 120.0 estimate D2E/DX2 ! ! A24 A(14,8,18) 120.0 estimate D2E/DX2 ! ! A25 A(15,17,16) 119.2235 estimate D2E/DX2 ! ! A26 A(15,17,18) 143.0347 estimate D2E/DX2 ! ! A27 A(15,17,19) 155.9819 estimate D2E/DX2 ! ! A28 A(16,17,18) 84.6066 estimate D2E/DX2 ! ! A29 A(16,17,19) 81.7263 estimate D2E/DX2 ! ! A30 A(18,17,19) 42.1929 estimate D2E/DX2 ! ! A31 A(8,18,17) 115.3074 estimate D2E/DX2 ! ! A32 A(7,19,17) 113.6326 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0005 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9958 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9944 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0093 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.002 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9951 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.992 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0109 estimate D2E/DX2 ! ! D9 D(2,1,7,13) -179.9968 estimate D2E/DX2 ! ! D10 D(2,1,7,19) 0.0032 estimate D2E/DX2 ! ! D11 D(6,1,7,13) -0.0026 estimate D2E/DX2 ! ! D12 D(6,1,7,19) 179.9974 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0016 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -179.9944 estimate D2E/DX2 ! ! D15 D(8,2,3,4) -179.994 estimate D2E/DX2 ! ! D16 D(8,2,3,9) 0.01 estimate D2E/DX2 ! ! D17 D(1,2,8,14) 179.9936 estimate D2E/DX2 ! ! D18 D(1,2,8,18) -0.0064 estimate D2E/DX2 ! ! D19 D(3,2,8,14) -0.0107 estimate D2E/DX2 ! ! D20 D(3,2,8,18) 179.9893 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.004 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9935 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.9918 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0108 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0055 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -179.9909 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -179.992 estimate D2E/DX2 ! ! D28 D(10,4,5,11) 0.0115 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0044 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.9926 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 179.9919 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -0.0111 estimate D2E/DX2 ! ! D33 D(1,7,19,17) 82.645 estimate D2E/DX2 ! ! D34 D(13,7,19,17) -97.355 estimate D2E/DX2 ! ! D35 D(2,8,18,17) -79.7352 estimate D2E/DX2 ! ! D36 D(14,8,18,17) 100.2648 estimate D2E/DX2 ! ! D37 D(15,17,18,8) -21.2797 estimate D2E/DX2 ! ! D38 D(16,17,18,8) -154.9145 estimate D2E/DX2 ! ! D39 D(19,17,18,8) 121.4621 estimate D2E/DX2 ! ! D40 D(15,17,19,7) -6.097 estimate D2E/DX2 ! ! D41 D(16,17,19,7) 146.2486 estimate D2E/DX2 ! ! D42 D(18,17,19,7) -122.6633 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 106 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683193 -0.595560 0.077495 2 6 0 -0.683120 0.917227 0.077343 3 6 0 -1.971435 1.600236 0.077333 4 6 0 -3.120021 0.892415 0.077488 5 6 0 -3.120093 -0.570517 0.077584 6 6 0 -1.971576 -1.278446 0.077633 7 6 0 0.550101 -1.122323 0.077372 8 6 0 0.550231 1.443884 0.077315 9 1 0 -1.954513 2.690766 0.077128 10 1 0 -4.094159 1.384764 0.077589 11 1 0 -4.094279 -1.062771 0.077554 12 1 0 -1.954758 -2.368978 0.077824 13 1 0 0.678124 -2.184637 0.077409 14 1 0 0.678349 2.506186 0.077107 15 8 0 1.694104 0.302219 3.101012 16 8 0 3.175308 0.013751 1.118055 17 16 0 1.847269 0.108833 1.677875 18 1 0 1.406152 0.801779 0.077501 19 1 0 1.406080 -0.480295 0.077237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512787 0.000000 3 C 2.545798 1.458169 0.000000 4 C 2.855206 2.437027 1.349170 0.000000 5 C 2.437029 2.855209 2.455928 1.462932 0.000000 6 C 1.458171 2.545800 2.878682 2.455924 1.349168 7 C 1.341079 2.383401 3.710859 4.186761 3.711444 8 C 2.383415 1.341090 2.526509 3.711451 4.186776 9 H 3.523662 2.182173 1.090661 2.143006 3.463314 10 H 3.944157 3.442932 2.133632 1.091491 2.184474 11 H 3.442934 3.944160 3.405594 2.184475 1.091491 12 H 2.182175 3.523664 3.969249 3.463311 2.143004 13 H 2.092450 3.387409 4.620111 4.888164 4.126964 14 H 3.387422 2.092460 2.800375 4.126969 4.888176 15 O 3.949582 3.895125 4.925815 5.715403 5.751459 16 O 4.042531 4.097172 5.485344 6.440963 6.407498 17 S 3.075813 3.101301 4.400968 5.277235 5.262806 18 H 2.513548 2.092460 3.470682 4.527081 4.729704 19 H 2.092450 2.513528 3.966890 4.729685 4.527072 6 7 8 9 10 6 C 0.000000 7 C 2.526505 0.000000 8 C 3.710875 2.566207 0.000000 9 H 3.969249 4.562098 2.797938 0.000000 10 H 3.405590 5.277749 4.644766 2.506736 0.000000 11 H 2.133632 4.644762 5.277764 4.320606 2.447535 12 H 1.090662 2.797940 4.562114 5.059744 4.320604 13 H 2.800373 1.070000 3.630774 5.540788 5.959472 14 H 4.620124 3.630775 1.070000 2.639324 4.902491 15 O 5.007647 3.532769 3.428496 5.306735 6.619439 16 O 5.407649 3.043912 3.165352 5.879201 7.470435 17 S 4.366795 2.400000 2.454885 4.866448 6.284065 18 H 3.966912 2.105943 1.070000 3.855171 5.531121 19 H 3.470678 1.070000 2.105930 4.620521 5.807846 11 12 13 14 15 11 H 0.000000 12 H 2.506736 0.000000 13 H 4.902490 2.639327 0.000000 14 H 5.959482 5.540801 4.690823 0.000000 15 O 6.671572 5.439591 4.044606 3.877270 0.000000 16 O 7.422159 5.751266 3.485941 3.678398 2.491846 17 S 6.263839 4.811977 3.031237 3.110648 1.444360 18 H 5.807865 4.620544 3.073875 1.853294 3.078002 19 H 5.531115 3.855173 1.853294 3.073868 3.136638 16 17 18 19 16 O 0.000000 17 S 1.444343 0.000000 18 H 2.198557 1.798876 0.000000 19 H 2.111292 1.761750 1.282075 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.833693 0.775823 -0.361798 2 6 0 0.846089 -0.734308 -0.450543 3 6 0 2.068169 -1.430988 -0.066598 4 6 0 3.146844 -0.737668 0.352958 5 6 0 3.134875 0.722699 0.438730 6 6 0 2.044580 1.442639 0.102284 7 6 0 -0.335109 1.315902 -0.736911 8 6 0 -0.314153 -1.245811 -0.887265 9 1 0 2.061208 -2.519403 -0.136212 10 1 0 4.070667 -1.240402 0.644785 11 1 0 4.050706 1.202852 0.788100 12 1 0 2.019687 2.531446 0.160783 13 1 0 -0.464723 2.377833 -0.716805 14 1 0 -0.426341 -2.304764 -0.991821 15 8 0 -2.398918 -0.268280 1.652967 16 8 0 -3.147160 0.151761 -0.686477 17 16 0 -2.076674 0.009059 0.272598 18 1 0 -1.127675 -0.594964 -1.131152 19 1 0 -1.138041 0.684883 -1.056308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2249078 0.5790768 0.5404732 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.5297179412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.815772600588E-01 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0024 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.20251 -1.12984 -1.08785 -1.05708 -1.00016 Alpha occ. eigenvalues -- -0.91785 -0.89042 -0.78550 -0.74838 -0.73732 Alpha occ. eigenvalues -- -0.66926 -0.63751 -0.60828 -0.56962 -0.56092 Alpha occ. eigenvalues -- -0.54738 -0.54569 -0.52011 -0.51267 -0.50435 Alpha occ. eigenvalues -- -0.48971 -0.46196 -0.44190 -0.43438 -0.42854 Alpha occ. eigenvalues -- -0.42234 -0.41993 -0.34778 -0.34060 Alpha virt. eigenvalues -- -0.05239 -0.02995 0.01738 0.01879 0.03981 Alpha virt. eigenvalues -- 0.06144 0.07528 0.11453 0.12883 0.13322 Alpha virt. eigenvalues -- 0.14954 0.16639 0.17396 0.17512 0.18799 Alpha virt. eigenvalues -- 0.19173 0.19569 0.20419 0.20430 0.20660 Alpha virt. eigenvalues -- 0.21086 0.21165 0.22512 0.25333 0.26546 Alpha virt. eigenvalues -- 0.26924 0.27183 0.30933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.936938 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.924022 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116740 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.120728 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172574 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.440936 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.443508 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838761 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847970 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847808 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839770 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.828056 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826721 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.618131 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.665905 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.755716 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803756 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.795759 Mulliken charges: 1 1 C 0.063062 2 C 0.075978 3 C -0.176200 4 C -0.116740 5 C -0.120728 6 C -0.172574 7 C -0.440936 8 C -0.443508 9 H 0.161239 10 H 0.152030 11 H 0.152192 12 H 0.160230 13 H 0.171944 14 H 0.173279 15 O -0.618131 16 O -0.665905 17 S 1.244284 18 H 0.196244 19 H 0.204241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063062 2 C 0.075978 3 C -0.014960 4 C 0.035290 5 C 0.031463 6 C -0.012343 7 C -0.064751 8 C -0.073986 15 O -0.618131 16 O -0.665905 17 S 1.244284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6732 Y= 0.3141 Z= -0.6416 Tot= 5.7180 N-N= 3.325297179412D+02 E-N=-5.926126057360D+02 KE=-3.424398092739D+01 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 -0.011889156 0.024329625 -0.002241738 2 6 -0.011011231 -0.024458706 -0.002050715 3 6 0.003006290 0.000536140 0.000448956 4 6 -0.001245680 -0.002161739 -0.000053625 5 6 -0.001352174 0.002113948 -0.000062110 6 6 0.003137604 -0.000467549 0.000730988 7 6 -0.034540536 -0.053042712 -0.003738966 8 6 -0.030875661 0.050438191 -0.001585073 9 1 -0.000437808 -0.000453933 -0.000044956 10 1 0.000399167 -0.000274236 -0.000036421 11 1 0.000417775 0.000295462 -0.000056813 12 1 -0.000457235 0.000498726 -0.000104756 13 1 0.007876463 -0.006433940 -0.000826444 14 1 0.007992456 0.006225719 -0.000443188 15 8 -0.008409605 -0.002801961 -0.019404611 16 8 0.000342969 -0.000669695 -0.003393869 17 16 0.047170048 0.005315929 0.113368628 18 1 0.015615522 0.034191489 -0.037214176 19 1 0.014260793 -0.033180759 -0.043291113 ------------------------------------------------------------------- Cartesian Forces: Max 0.113368628 RMS 0.023235075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037727333 RMS 0.012476672 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01024 0.01282 0.01308 0.01630 0.01644 Eigenvalues --- 0.01750 0.01797 0.02041 0.02062 0.02080 Eigenvalues --- 0.02123 0.02205 0.02219 0.02434 0.03157 Eigenvalues --- 0.06147 0.09964 0.10238 0.12474 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17111 0.18552 0.22000 0.22552 0.22623 Eigenvalues --- 0.24582 0.29487 0.30012 0.33011 0.34641 Eigenvalues --- 0.34641 0.34736 0.34736 0.35610 0.35722 Eigenvalues --- 0.37061 0.37230 0.37230 0.52056 0.52914 Eigenvalues --- 0.54201 0.56258 0.98503 0.985101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.04397379D-02 EMin= 1.02369710D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.08025403 RMS(Int)= 0.00516865 Iteration 2 RMS(Cart)= 0.00559478 RMS(Int)= 0.00112245 Iteration 3 RMS(Cart)= 0.00003702 RMS(Int)= 0.00112217 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00112217 Iteration 1 RMS(Cart)= 0.00009262 RMS(Int)= 0.00003685 Iteration 2 RMS(Cart)= 0.00002711 RMS(Int)= 0.00004049 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00004276 Iteration 4 RMS(Cart)= 0.00000233 RMS(Int)= 0.00004350 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00004373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85875 0.01556 0.00000 0.03521 0.03480 2.89355 R2 2.75554 -0.00042 0.00000 0.00066 0.00083 2.75637 R3 2.53427 0.02337 0.00000 0.02541 0.02506 2.55934 R4 2.75554 -0.00025 0.00000 0.00096 0.00112 2.75666 R5 2.53429 0.02388 0.00000 0.02622 0.02585 2.56015 R6 2.54956 -0.00055 0.00000 -0.00163 -0.00181 2.54775 R7 2.06105 -0.00046 0.00000 -0.00075 -0.00075 2.06030 R8 2.76454 -0.00495 0.00000 -0.01056 -0.01092 2.75362 R9 2.06262 -0.00048 0.00000 -0.00078 -0.00078 2.06184 R10 2.54956 -0.00059 0.00000 -0.00170 -0.00189 2.54767 R11 2.06262 -0.00051 0.00000 -0.00082 -0.00082 2.06179 R12 2.06105 -0.00051 0.00000 -0.00082 -0.00082 2.06023 R13 2.02201 0.00733 0.00000 0.01123 0.01123 2.03324 R14 4.53534 0.03376 0.00000 0.00000 0.00000 4.53534 R15 2.02201 0.01717 0.00000 0.00886 0.00985 2.03185 R16 2.02201 0.00714 0.00000 0.01094 0.01094 2.03294 R17 4.63906 0.02932 0.00000 0.00000 0.00000 4.63906 R18 2.02201 0.01588 0.00000 0.00892 0.00974 2.03175 R19 2.72944 -0.01860 0.00000 -0.01180 -0.01180 2.71765 R20 2.72941 0.00167 0.00000 0.00106 0.00106 2.73048 R21 3.39938 0.03479 0.00000 0.10410 0.10511 3.50449 R22 3.32922 0.03773 0.00000 0.11003 0.11087 3.44010 A1 2.05823 -0.00396 0.00000 -0.01111 -0.01130 2.04693 A2 1.97441 0.02206 0.00000 0.06744 0.06885 2.04326 A3 2.25054 -0.01810 0.00000 -0.05633 -0.05788 2.19267 A4 2.05823 -0.00448 0.00000 -0.01247 -0.01265 2.04558 A5 1.97442 0.02334 0.00000 0.07074 0.07211 2.04653 A6 2.25054 -0.01886 0.00000 -0.05828 -0.05984 2.19069 A7 2.10183 0.00423 0.00000 0.01411 0.01445 2.11628 A8 2.04276 -0.00167 0.00000 -0.00572 -0.00589 2.03687 A9 2.13860 -0.00256 0.00000 -0.00839 -0.00856 2.13004 A10 2.12313 0.00012 0.00000 -0.00194 -0.00212 2.12101 A11 2.12133 0.00001 0.00000 0.00117 0.00125 2.12259 A12 2.03872 -0.00013 0.00000 0.00077 0.00085 2.03957 A13 2.12313 -0.00001 0.00000 -0.00228 -0.00246 2.12066 A14 2.03872 -0.00007 0.00000 0.00090 0.00099 2.03971 A15 2.12134 0.00008 0.00000 0.00137 0.00146 2.12279 A16 2.10183 0.00409 0.00000 0.01369 0.01402 2.11585 A17 2.04276 -0.00158 0.00000 -0.00545 -0.00562 2.03714 A18 2.13860 -0.00251 0.00000 -0.00824 -0.00840 2.13019 A19 2.09440 0.01727 0.00000 0.03963 0.03797 2.13236 A20 2.09440 -0.02028 0.00000 -0.03639 -0.03332 2.06108 A21 2.09440 0.00301 0.00000 -0.00324 -0.00489 2.08951 A22 2.09440 0.01654 0.00000 0.03674 0.03513 2.12953 A23 2.09440 -0.01853 0.00000 -0.02975 -0.02666 2.06774 A24 2.09440 0.00200 0.00000 -0.00698 -0.00857 2.08582 A25 2.08084 0.01200 0.00000 0.02978 0.02877 2.10961 A26 2.49643 -0.02652 0.00000 -0.08450 -0.08392 2.41250 A27 2.72240 -0.01901 0.00000 -0.06044 -0.06058 2.66182 A28 1.47666 0.00547 0.00000 0.01592 0.01408 1.49074 A29 1.42639 0.00422 0.00000 0.01335 0.01199 1.43839 A30 0.73640 0.03338 0.00000 0.12957 0.13538 0.87179 A31 2.01249 -0.01085 0.00000 -0.07642 -0.07457 1.93792 A32 1.98326 -0.00984 0.00000 -0.07868 -0.07666 1.90660 D1 -0.00001 -0.00028 0.00000 -0.00134 -0.00140 -0.00140 D2 3.14152 -0.00554 0.00000 -0.02818 -0.02937 3.11214 D3 3.14150 0.00486 0.00000 0.02405 0.02500 -3.11669 D4 -0.00016 -0.00040 0.00000 -0.00279 -0.00298 -0.00314 D5 0.00003 0.00207 0.00000 0.01003 0.00973 0.00977 D6 -3.14151 0.00181 0.00000 0.00825 0.00793 -3.13358 D7 -3.14145 -0.00401 0.00000 -0.01999 -0.01919 3.12254 D8 0.00019 -0.00428 0.00000 -0.02178 -0.02100 -0.02081 D9 -3.14154 -0.01097 0.00000 -0.04396 -0.04368 3.09796 D10 0.00006 -0.01448 0.00000 -0.06722 -0.06727 -0.06721 D11 -0.00005 -0.00513 0.00000 -0.01512 -0.01482 -0.01486 D12 3.14155 -0.00864 0.00000 -0.03837 -0.03840 3.10315 D13 0.00003 -0.00169 0.00000 -0.00821 -0.00781 -0.00778 D14 -3.14150 -0.00170 0.00000 -0.00802 -0.00764 3.13405 D15 -3.14149 0.00452 0.00000 0.02352 0.02274 -3.11875 D16 0.00018 0.00451 0.00000 0.02371 0.02291 0.02308 D17 3.14148 0.01076 0.00000 0.04694 0.04658 -3.09512 D18 -0.00011 0.01339 0.00000 0.06228 0.06199 0.06188 D19 -0.00019 0.00479 0.00000 0.01646 0.01601 0.01582 D20 3.14141 0.00741 0.00000 0.03179 0.03142 -3.11036 D21 -0.00007 0.00195 0.00000 0.00944 0.00911 0.00904 D22 3.14148 0.00061 0.00000 0.00278 0.00267 -3.13904 D23 3.14145 0.00196 0.00000 0.00924 0.00894 -3.13280 D24 -0.00019 0.00062 0.00000 0.00259 0.00249 0.00230 D25 0.00010 -0.00009 0.00000 -0.00046 -0.00048 -0.00038 D26 -3.14143 -0.00124 0.00000 -0.00607 -0.00588 3.13588 D27 -3.14145 0.00118 0.00000 0.00590 0.00568 -3.13578 D28 0.00020 0.00004 0.00000 0.00028 0.00028 0.00048 D29 -0.00008 -0.00196 0.00000 -0.00950 -0.00918 -0.00926 D30 3.14146 -0.00168 0.00000 -0.00761 -0.00728 3.13418 D31 3.14145 -0.00076 0.00000 -0.00361 -0.00353 3.13792 D32 -0.00019 -0.00048 0.00000 -0.00173 -0.00162 -0.00182 D33 1.44243 -0.01405 0.00000 -0.07187 -0.07151 1.37092 D34 -1.69917 -0.01755 0.00000 -0.09513 -0.09449 -1.79366 D35 -1.39164 0.01371 0.00000 0.07887 0.07834 -1.31330 D36 1.74995 0.01633 0.00000 0.09420 0.09335 1.84330 D37 -0.37140 -0.00345 0.00000 -0.05432 -0.05389 -0.42529 D38 -2.70377 -0.00702 0.00000 -0.04607 -0.04404 -2.74781 D39 2.11991 -0.00824 0.00000 -0.05211 -0.04954 2.07037 D40 -0.10641 0.00766 0.00000 0.09264 0.09213 -0.01428 D41 2.55252 0.00746 0.00000 0.05258 0.05016 2.60268 D42 -2.14088 0.00543 0.00000 0.04010 0.03773 -2.10315 Item Value Threshold Converged? Maximum Force 0.033719 0.000450 NO RMS Force 0.011352 0.000300 NO Maximum Displacement 0.396755 0.001800 NO RMS Displacement 0.079699 0.001200 NO Predicted change in Energy=-3.150583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649239 -0.606909 0.058383 2 6 0 -0.646649 0.924289 0.059305 3 6 0 -1.942636 1.593329 0.087456 4 6 0 -3.092745 0.889989 0.102638 5 6 0 -3.094765 -0.567161 0.102899 6 6 0 -1.946407 -1.273275 0.087529 7 6 0 0.555684 -1.225284 0.062249 8 6 0 0.558705 1.542720 0.067691 9 1 0 -1.931157 2.683506 0.095258 10 1 0 -4.065253 1.384285 0.121331 11 1 0 -4.068559 -1.058880 0.121302 12 1 0 -1.937425 -2.363443 0.094431 13 1 0 0.649871 -2.296371 0.101662 14 1 0 0.649866 2.613750 0.111305 15 8 0 1.484150 0.310939 3.029975 16 8 0 3.148835 0.017852 1.177591 17 16 0 1.782111 0.106156 1.638047 18 1 0 1.445725 0.937450 0.014793 19 1 0 1.438454 -0.614412 0.002011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531200 0.000000 3 C 2.552405 1.458763 0.000000 4 C 2.865900 2.446721 1.348210 0.000000 5 C 2.446254 2.866984 2.448542 1.457151 0.000000 6 C 1.458608 2.553322 2.866607 2.448271 1.348169 7 C 1.354342 2.462981 3.766540 4.217469 3.709523 8 C 2.465790 1.354771 2.501931 3.709497 4.219085 9 H 3.531502 2.178555 1.090265 2.136831 3.452662 10 H 3.954487 3.449970 2.133155 1.091077 2.179524 11 H 3.449635 3.955536 3.399251 2.179598 1.091054 12 H 2.178563 3.532211 3.956782 3.452484 2.136852 13 H 2.131629 3.472090 4.674513 4.915289 4.124618 14 H 3.473201 2.130243 2.786197 4.120506 4.913301 15 O 3.771492 3.706937 4.695296 5.463751 5.505025 16 O 4.008531 4.059297 5.440000 6.393237 6.362370 17 S 2.985844 3.010090 4.299972 5.170697 5.156933 18 H 2.603041 2.092889 3.452021 4.539569 4.784106 19 H 2.088468 2.592014 4.038960 4.775470 4.534588 6 7 8 9 10 6 C 0.000000 7 C 2.502679 0.000000 8 C 3.769059 2.768011 0.000000 9 H 3.956818 4.632937 2.738898 0.000000 10 H 3.399011 5.307203 4.626982 2.498603 0.000000 11 H 2.133222 4.627613 5.308744 4.309827 2.443167 12 H 1.090227 2.740810 4.635676 5.046953 4.309737 13 H 2.790625 1.075943 3.840324 5.609004 5.981640 14 H 4.674416 3.840503 1.075787 2.582016 4.872785 15 O 4.789201 3.468347 3.338991 5.089790 6.356741 16 O 5.368122 3.084446 3.204041 5.838106 7.417944 17 S 4.267175 2.399999 2.454884 4.776117 6.174602 18 H 4.049587 2.339197 1.075154 3.802437 5.530090 19 H 3.449449 1.075210 2.330556 4.715850 5.856605 11 12 13 14 15 11 H 0.000000 12 H 2.498867 0.000000 13 H 4.878048 2.588176 0.000000 14 H 5.979285 5.609529 4.910131 0.000000 15 O 6.416335 5.241843 4.008629 3.810198 0.000000 16 O 7.373322 5.719602 3.571845 3.757725 2.507669 17 S 6.155336 4.724048 3.068320 3.146577 1.438117 18 H 5.865493 4.727361 3.331446 1.858142 3.079824 19 H 5.526208 3.803185 1.860318 3.324883 3.166533 16 17 18 19 16 O 0.000000 17 S 1.444905 0.000000 18 H 2.257951 1.854497 0.000000 19 H 2.169597 1.820421 1.551931 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.783693 0.787768 -0.398743 2 6 0 0.794057 -0.741067 -0.483183 3 6 0 2.017805 -1.423118 -0.076690 4 6 0 3.095851 -0.732808 0.346345 5 6 0 3.085201 0.722035 0.427635 6 6 0 1.996803 1.438975 0.082747 7 6 0 -0.363698 1.416593 -0.748481 8 6 0 -0.344603 -1.347364 -0.897022 9 1 0 2.013764 -2.511913 -0.133153 10 1 0 4.014867 -1.236745 0.649507 11 1 0 3.997083 1.202578 0.785335 12 1 0 1.976743 2.527149 0.146528 13 1 0 -0.474726 2.484751 -0.682422 14 1 0 -0.435772 -2.418242 -0.944204 15 8 0 -2.184161 -0.271475 1.673455 16 8 0 -3.167045 0.139084 -0.596740 17 16 0 -2.020339 0.012408 0.273185 18 1 0 -1.172626 -0.731569 -1.198901 19 1 0 -1.174920 0.818505 -1.123027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1492901 0.6037154 0.5573375 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7728731293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001332 -0.007847 -0.000878 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.538637059359E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0016 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 0.002034146 0.025872482 -0.001513066 2 6 0.003176425 -0.025667230 -0.001205855 3 6 0.002900511 0.000595124 0.000144323 4 6 -0.001952023 -0.000258334 0.000228837 5 6 -0.002083497 0.000274469 0.000149613 6 6 0.003119003 -0.000517910 0.000416682 7 6 -0.034834836 -0.016292325 -0.003811766 8 6 -0.032402416 0.013544878 -0.001767470 9 1 -0.000298157 0.000282705 -0.000173440 10 1 0.000143295 0.000157844 -0.000110026 11 1 0.000157773 -0.000135452 -0.000116274 12 1 -0.000294037 -0.000235266 -0.000184123 13 1 0.004286732 -0.001311796 -0.000762347 14 1 0.004461028 0.001368246 -0.000516762 15 8 -0.005997332 -0.002467589 -0.014273524 16 8 -0.003729216 -0.000429320 -0.002850090 17 16 0.037996540 0.005177179 0.093572337 18 1 0.011848639 0.020885636 -0.030907719 19 1 0.011467419 -0.020843340 -0.036319332 ------------------------------------------------------------------- Cartesian Forces: Max 0.093572337 RMS 0.017799019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032029853 RMS 0.006981185 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.77D-02 DEPred=-3.15D-02 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D-01 1.1948D+00 Trust test= 8.80D-01 RLast= 3.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.604 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15216332 RMS(Int)= 0.01894552 Iteration 2 RMS(Cart)= 0.02409013 RMS(Int)= 0.00603117 Iteration 3 RMS(Cart)= 0.00066985 RMS(Int)= 0.00601641 Iteration 4 RMS(Cart)= 0.00000817 RMS(Int)= 0.00601641 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00601641 Iteration 1 RMS(Cart)= 0.00005214 RMS(Int)= 0.00002386 Iteration 2 RMS(Cart)= 0.00001629 RMS(Int)= 0.00002631 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00002796 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00002855 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89355 -0.01525 0.06959 0.00000 0.06665 2.96019 R2 2.75637 0.00035 0.00165 0.00000 0.00247 2.75884 R3 2.55934 0.00084 0.05013 0.00000 0.04757 2.60690 R4 2.75666 0.00055 0.00225 0.00000 0.00303 2.75970 R5 2.56015 0.00025 0.05171 0.00000 0.04870 2.60885 R6 2.54775 0.00061 -0.00363 0.00000 -0.00460 2.54314 R7 2.06030 0.00028 -0.00150 0.00000 -0.00150 2.05880 R8 2.75362 -0.00192 -0.02185 0.00000 -0.02369 2.72992 R9 2.06184 -0.00006 -0.00156 0.00000 -0.00156 2.06027 R10 2.54767 0.00070 -0.00377 0.00000 -0.00471 2.54296 R11 2.06179 -0.00008 -0.00165 0.00000 -0.00165 2.06014 R12 2.06023 0.00023 -0.00164 0.00000 -0.00164 2.05859 R13 2.03324 0.00165 0.02246 0.00000 0.02246 2.05570 R14 4.53534 0.02254 0.00000 0.00000 0.00000 4.53534 R15 2.03185 0.01181 0.01969 0.00000 0.02242 2.05427 R16 2.03294 0.00172 0.02187 0.00000 0.02187 2.05481 R17 4.63906 0.01857 0.00000 0.00000 0.00000 4.63906 R18 2.03175 0.01070 0.01948 0.00000 0.02090 2.05264 R19 2.71765 -0.01292 -0.02359 0.00000 -0.02359 2.69405 R20 2.73048 -0.00259 0.00212 0.00000 0.00212 2.73260 R21 3.50449 0.02833 0.21021 0.00000 0.21322 3.71771 R22 3.44010 0.03203 0.22175 0.00000 0.22352 3.66362 A1 2.04693 0.00071 -0.02261 0.00000 -0.02353 2.02339 A2 2.04326 0.00810 0.13769 0.00000 0.14413 2.18739 A3 2.19267 -0.00887 -0.11576 0.00000 -0.12331 2.06936 A4 2.04558 0.00055 -0.02530 0.00000 -0.02591 2.01967 A5 2.04653 0.00873 0.14422 0.00000 0.15006 2.19660 A6 2.19069 -0.00934 -0.11969 0.00000 -0.12720 2.06350 A7 2.11628 0.00180 0.02890 0.00000 0.03050 2.14678 A8 2.03687 -0.00059 -0.01178 0.00000 -0.01258 2.02429 A9 2.13004 -0.00120 -0.01712 0.00000 -0.01792 2.11212 A10 2.12101 -0.00240 -0.00424 0.00000 -0.00527 2.11574 A11 2.12259 0.00099 0.00250 0.00000 0.00296 2.12555 A12 2.03957 0.00141 0.00170 0.00000 0.00220 2.04177 A13 2.12066 -0.00244 -0.00493 0.00000 -0.00592 2.11474 A14 2.03971 0.00142 0.00198 0.00000 0.00246 2.04218 A15 2.12279 0.00102 0.00292 0.00000 0.00337 2.12617 A16 2.11585 0.00177 0.02804 0.00000 0.02969 2.14554 A17 2.03714 -0.00058 -0.01123 0.00000 -0.01205 2.02509 A18 2.13019 -0.00119 -0.01681 0.00000 -0.01765 2.11255 A19 2.13236 0.00453 0.07593 0.00000 0.06704 2.19940 A20 2.06108 -0.00042 -0.06663 0.00000 -0.05069 2.01039 A21 2.08951 -0.00415 -0.00978 0.00000 -0.01837 2.07114 A22 2.12953 0.00417 0.07026 0.00000 0.06223 2.19176 A23 2.06774 0.00057 -0.05332 0.00000 -0.03818 2.02956 A24 2.08582 -0.00476 -0.01715 0.00000 -0.02489 2.06093 A25 2.10961 0.00791 0.05754 0.00000 0.05043 2.16004 A26 2.41250 -0.00660 -0.16785 0.00000 -0.16192 2.25058 A27 2.66182 -0.00904 -0.12116 0.00000 -0.12087 2.54095 A28 1.49074 0.00170 0.02816 0.00000 0.01649 1.50723 A29 1.43839 0.00131 0.02398 0.00000 0.01444 1.45283 A30 0.87179 0.00476 0.27076 0.00000 0.30045 1.17224 A31 1.93792 -0.01038 -0.14914 0.00000 -0.13667 1.80125 A32 1.90660 -0.01012 -0.15333 0.00000 -0.14009 1.76651 D1 -0.00140 -0.00023 -0.00279 0.00000 -0.00314 -0.00454 D2 3.11214 -0.00248 -0.05875 0.00000 -0.06602 3.04613 D3 -3.11669 0.00197 0.05000 0.00000 0.05589 -3.06080 D4 -0.00314 -0.00028 -0.00596 0.00000 -0.00699 -0.01013 D5 0.00977 0.00079 0.01947 0.00000 0.01745 0.02722 D6 -3.13358 0.00058 0.01586 0.00000 0.01371 -3.11987 D7 3.12254 -0.00132 -0.03839 0.00000 -0.03298 3.08955 D8 -0.02081 -0.00153 -0.04200 0.00000 -0.03673 -0.05754 D9 3.09796 -0.00408 -0.08737 0.00000 -0.08631 3.01165 D10 -0.06721 -0.00593 -0.13453 0.00000 -0.13625 -0.20346 D11 -0.01486 -0.00186 -0.02963 0.00000 -0.02769 -0.04255 D12 3.10315 -0.00371 -0.07679 0.00000 -0.07763 3.02552 D13 -0.00778 -0.00046 -0.01562 0.00000 -0.01298 -0.02076 D14 3.13405 -0.00045 -0.01529 0.00000 -0.01273 3.12131 D15 -3.11875 0.00166 0.04548 0.00000 0.04001 -3.07873 D16 0.02308 0.00167 0.04582 0.00000 0.04026 0.06334 D17 -3.09512 0.00382 0.09316 0.00000 0.09140 -3.00372 D18 0.06188 0.00509 0.12398 0.00000 0.12362 0.18550 D19 0.01582 0.00156 0.03202 0.00000 0.02907 0.04489 D20 -3.11036 0.00284 0.06284 0.00000 0.06129 -3.04907 D21 0.00904 0.00062 0.01823 0.00000 0.01597 0.02502 D22 -3.13904 0.00025 0.00533 0.00000 0.00454 -3.13450 D23 -3.13280 0.00061 0.01787 0.00000 0.01572 -3.11708 D24 0.00230 0.00023 0.00498 0.00000 0.00428 0.00658 D25 -0.00038 -0.00006 -0.00096 0.00000 -0.00109 -0.00147 D26 3.13588 -0.00034 -0.01175 0.00000 -0.01038 3.12550 D27 -3.13578 0.00029 0.01135 0.00000 0.00981 -3.12596 D28 0.00048 0.00002 0.00056 0.00000 0.00053 0.00101 D29 -0.00926 -0.00065 -0.01837 0.00000 -0.01621 -0.02547 D30 3.13418 -0.00043 -0.01456 0.00000 -0.01229 3.12189 D31 3.13792 -0.00036 -0.00705 0.00000 -0.00647 3.13146 D32 -0.00182 -0.00014 -0.00325 0.00000 -0.00255 -0.00437 D33 1.37092 -0.00564 -0.14302 0.00000 -0.14037 1.23055 D34 -1.79366 -0.00732 -0.18898 0.00000 -0.18515 -1.97880 D35 -1.31330 0.00519 0.15668 0.00000 0.15237 -1.16094 D36 1.84330 0.00636 0.18670 0.00000 0.18125 2.02456 D37 -0.42529 0.00356 -0.10778 0.00000 -0.10478 -0.53007 D38 -2.74781 -0.00674 -0.08807 0.00000 -0.07999 -2.82779 D39 2.07037 -0.00706 -0.09909 0.00000 -0.08444 1.98593 D40 -0.01428 -0.00061 0.18426 0.00000 0.17894 0.16466 D41 2.60268 0.00614 0.10031 0.00000 0.08929 2.69196 D42 -2.10315 0.00661 0.07546 0.00000 0.06322 -2.03993 Item Value Threshold Converged? Maximum Force 0.024316 0.000450 NO RMS Force 0.006078 0.000300 NO Maximum Displacement 0.640176 0.001800 NO RMS Displacement 0.155560 0.001200 NO Predicted change in Energy=-9.894308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574349 -0.628208 0.032673 2 6 0 -0.567183 0.938241 0.034985 3 6 0 -1.878264 1.577869 0.102943 4 6 0 -3.031192 0.884545 0.137092 5 6 0 -3.036511 -0.560056 0.138791 6 6 0 -1.888158 -1.260738 0.104569 7 6 0 0.546970 -1.431110 0.065063 8 6 0 0.554534 1.741697 0.080879 9 1 0 -1.877387 2.667124 0.124645 10 1 0 -3.999884 1.382872 0.181249 11 1 0 -4.008628 -1.051502 0.183123 12 1 0 -1.893905 -2.349901 0.124296 13 1 0 0.555970 -2.513029 0.177943 14 1 0 0.554279 2.822075 0.203909 15 8 0 1.145383 0.321007 2.844783 16 8 0 3.075004 0.027458 1.230744 17 16 0 1.663278 0.103364 1.534500 18 1 0 1.509214 1.243486 -0.061356 19 1 0 1.489395 -0.916665 -0.104976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566468 0.000000 3 C 2.563573 1.460368 0.000000 4 C 2.887110 2.466709 1.345774 0.000000 5 C 2.465390 2.890199 2.431778 1.444612 0.000000 6 C 1.459917 2.566189 2.838624 2.431013 1.345675 7 C 1.379513 2.618409 3.864860 4.262709 3.688564 8 C 2.625481 1.380542 2.438407 3.687181 4.265797 9 H 3.544797 2.171108 1.089472 2.123443 3.429062 10 H 3.975023 3.464467 2.132001 1.090249 2.169069 11 H 3.463537 3.978011 3.385036 2.169280 1.090182 12 H 2.171140 3.546836 3.927858 3.428589 2.123511 13 H 2.202561 3.632241 4.760941 4.940942 4.089200 14 H 3.634223 2.198873 2.734138 4.076039 4.933237 15 O 3.430227 3.347959 4.270811 5.009286 5.058350 16 O 3.896544 3.940164 5.311363 6.262293 6.236037 17 S 2.792429 2.814342 4.094635 4.959944 4.947337 18 H 2.802376 2.100923 3.407904 4.558893 4.894531 19 H 2.088347 2.773045 4.196076 4.872234 4.546473 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.870648 3.172855 0.000000 9 H 3.927929 4.761994 2.602416 0.000000 10 H 3.384367 5.348446 4.569634 2.481432 0.000000 11 H 2.132216 4.572911 5.351155 4.286466 2.434389 12 H 1.089356 2.608746 4.768429 5.017052 4.286255 13 H 2.747249 1.087828 4.255833 5.723465 5.994486 14 H 4.758648 4.255457 1.087361 2.437887 4.776215 15 O 4.383271 3.339889 3.163326 4.694737 5.890310 16 O 5.249828 3.142800 3.257849 5.719919 7.279604 17 S 4.064256 2.400000 2.454885 4.593133 5.961530 18 H 4.223837 2.845235 1.086213 3.678370 5.516199 19 H 3.401493 1.087075 2.824074 4.922549 5.958354 11 12 13 14 15 11 H 0.000000 12 H 2.482207 0.000000 13 H 4.792875 2.455887 0.000000 14 H 5.985412 5.722699 5.335167 0.000000 15 O 5.960876 4.875661 3.935886 3.684965 0.000000 16 O 7.241513 5.618374 3.729342 3.901069 2.532732 17 S 5.943943 4.545408 3.148315 3.223623 1.425632 18 H 5.981080 4.952587 3.882955 1.863923 3.070665 19 H 5.507217 3.681501 1.870749 3.866268 3.217336 16 17 18 19 16 O 0.000000 17 S 1.446029 0.000000 18 H 2.366421 1.967325 0.000000 19 H 2.278085 1.938704 2.160682 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.672693 0.806948 -0.455720 2 6 0 0.679839 -0.757926 -0.526005 3 6 0 1.915243 -1.406044 -0.094273 4 6 0 2.997587 -0.720339 0.317369 5 6 0 2.988612 0.722640 0.385445 6 6 0 1.897593 1.429456 0.037698 7 6 0 -0.413609 1.612713 -0.727283 8 6 0 -0.395869 -1.557442 -0.856945 9 1 0 1.918063 -2.495140 -0.122771 10 1 0 3.912434 -1.224636 0.629434 11 1 0 3.897399 1.207050 0.743146 12 1 0 1.886917 2.516546 0.107117 13 1 0 -0.466384 2.688384 -0.573932 14 1 0 -0.422627 -2.642299 -0.788209 15 8 0 -1.806405 -0.261624 1.660569 16 8 0 -3.161760 0.114184 -0.445734 17 16 0 -1.906832 0.017969 0.266235 18 1 0 -1.267763 -1.048851 -1.258185 19 1 0 -1.255944 1.110926 -1.196764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391452 0.6603623 0.5902104 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.0802479916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.004616 -0.014795 -0.001591 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.443592095634E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 1.0013 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 0.017431822 0.019234285 0.001707830 2 6 0.018893000 -0.018484866 0.002317858 3 6 0.001472484 0.000865181 -0.000819982 4 6 -0.003883939 0.004760700 0.000669044 5 6 -0.004050556 -0.004576935 0.000462141 6 6 0.001932614 -0.000822262 -0.000559241 7 6 -0.031685474 0.031297994 -0.008691554 8 6 -0.030755842 -0.034237380 -0.007251544 9 1 -0.000364566 0.001928079 -0.000329056 10 1 -0.000387363 0.001063501 -0.000181596 11 1 -0.000398458 -0.001044724 -0.000152454 12 1 -0.000288627 -0.001868381 -0.000235075 13 1 -0.001113446 0.008162731 -0.001201235 14 1 -0.000887723 -0.007617289 -0.001248641 15 8 -0.005356555 -0.001522447 -0.001521014 16 8 -0.009903543 -0.000244693 -0.002397896 17 16 0.034362399 0.004514183 0.062137395 18 1 0.007162939 0.020388314 -0.019553325 19 1 0.007820835 -0.021795991 -0.023151655 ------------------------------------------------------------------- Cartesian Forces: Max 0.062137395 RMS 0.015076091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043341468 RMS 0.009076873 Search for a local minimum. Step number 3 out of a maximum of 106 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 --- 0.01201 0.01414 0.01580 0.01773 0.01781 Eigenvalues --- 0.01892 0.02034 0.02047 0.02075 0.02181 Eigenvalues --- 0.02239 0.02294 0.02370 0.02440 0.05410 Eigenvalues --- 0.06256 0.09227 0.10875 0.11936 0.15886 Eigenvalues --- 0.15980 0.15996 0.15997 0.16000 0.16000 Eigenvalues --- 0.16574 0.18851 0.21996 0.22586 0.23005 Eigenvalues --- 0.24439 0.31182 0.33328 0.34607 0.34641 Eigenvalues --- 0.34645 0.34736 0.34757 0.35652 0.35662 Eigenvalues --- 0.37106 0.37230 0.37694 0.52694 0.54053 Eigenvalues --- 0.54260 0.57655 0.98108 0.986461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.01798552D-02 EMin= 1.20105489D-02 Quartic linear search produced a step of -0.30337. Iteration 1 RMS(Cart)= 0.04931799 RMS(Int)= 0.00204382 Iteration 2 RMS(Cart)= 0.00308826 RMS(Int)= 0.00127180 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00127180 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127180 Iteration 1 RMS(Cart)= 0.00011039 RMS(Int)= 0.00004193 Iteration 2 RMS(Cart)= 0.00003156 RMS(Int)= 0.00004603 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00004854 Iteration 4 RMS(Cart)= 0.00000263 RMS(Int)= 0.00004936 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00004961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96019 -0.04334 -0.02022 -0.10963 -0.13001 2.83019 R2 2.75884 0.00403 -0.00075 0.00585 0.00488 2.76372 R3 2.60690 -0.02765 -0.01443 -0.02584 -0.04012 2.56678 R4 2.75970 0.00441 -0.00092 0.00668 0.00556 2.76525 R5 2.60885 -0.02977 -0.01477 -0.02883 -0.04341 2.56543 R6 2.54314 0.00314 0.00140 0.00425 0.00589 2.54904 R7 2.05880 0.00192 0.00045 0.00332 0.00378 2.06258 R8 2.72992 0.00487 0.00719 0.00544 0.01311 2.74303 R9 2.06027 0.00082 0.00047 0.00110 0.00157 2.06185 R10 2.54296 0.00345 0.00143 0.00466 0.00632 2.54928 R11 2.06014 0.00082 0.00050 0.00106 0.00156 2.06170 R12 2.05859 0.00187 0.00050 0.00316 0.00366 2.06224 R13 2.05570 -0.00825 -0.00681 -0.00799 -0.01480 2.04089 R14 4.53534 0.01030 0.00000 0.00000 0.00000 4.53534 R15 2.05427 0.00287 -0.00680 0.00445 -0.00230 2.05197 R16 2.05481 -0.00771 -0.00664 -0.00715 -0.01379 2.04103 R17 4.63906 0.00752 0.00000 0.00000 0.00000 4.63906 R18 2.05264 0.00192 -0.00634 0.00219 -0.00364 2.04900 R19 2.69405 0.00032 0.00716 -0.00874 -0.00158 2.69247 R20 2.73260 -0.00915 -0.00064 -0.00630 -0.00695 2.72565 R21 3.71771 0.01975 -0.06468 0.16009 0.09580 3.81351 R22 3.66362 0.02349 -0.06781 0.17866 0.11144 3.77506 A1 2.02339 0.00500 0.00714 0.01002 0.01749 2.04088 A2 2.18739 -0.00459 -0.04372 0.00388 -0.04189 2.14550 A3 2.06936 -0.00028 0.03741 -0.01510 0.02444 2.09380 A4 2.01967 0.00517 0.00786 0.01045 0.01860 2.03827 A5 2.19660 -0.00474 -0.04552 0.00375 -0.04374 2.15286 A6 2.06350 -0.00029 0.03859 -0.01535 0.02538 2.08888 A7 2.14678 0.00010 -0.00925 0.00413 -0.00561 2.14117 A8 2.02429 0.00031 0.00382 0.00019 0.00425 2.02854 A9 2.11212 -0.00041 0.00544 -0.00432 0.00136 2.11348 A10 2.11574 -0.00527 0.00160 -0.01466 -0.01286 2.10287 A11 2.12555 0.00184 -0.00090 0.00419 0.00319 2.12874 A12 2.04177 0.00344 -0.00067 0.01050 0.00973 2.05150 A13 2.11474 -0.00517 0.00180 -0.01447 -0.01248 2.10227 A14 2.04218 0.00337 -0.00075 0.01030 0.00945 2.05163 A15 2.12617 0.00181 -0.00102 0.00419 0.00307 2.12924 A16 2.14554 0.00020 -0.00901 0.00444 -0.00507 2.14046 A17 2.02509 0.00018 0.00366 -0.00027 0.00364 2.02873 A18 2.11255 -0.00038 0.00535 -0.00419 0.00142 2.11397 A19 2.19940 -0.01128 -0.02034 -0.02881 -0.04736 2.15204 A20 2.01039 0.01992 0.01538 0.07686 0.08871 2.09910 A21 2.07114 -0.00871 0.00557 -0.05060 -0.04320 2.02794 A22 2.19176 -0.01083 -0.01888 -0.02613 -0.04342 2.14834 A23 2.02956 0.01947 0.01158 0.07466 0.08297 2.11253 A24 2.06093 -0.00870 0.00755 -0.04998 -0.04087 2.02006 A25 2.16004 0.00510 -0.01530 0.05613 0.04200 2.20204 A26 2.25058 0.00795 0.04912 -0.03176 0.01222 2.26280 A27 2.54095 -0.00146 0.03667 -0.04852 -0.01371 2.52724 A28 1.50723 0.00319 -0.00500 0.01103 0.00740 1.51463 A29 1.45283 0.00207 -0.00438 0.00905 0.00600 1.45883 A30 1.17224 -0.02286 -0.09115 0.00150 -0.09466 1.07757 A31 1.80125 -0.00718 0.04146 -0.09106 -0.05164 1.74961 A32 1.76651 -0.00768 0.04250 -0.10000 -0.05925 1.70726 D1 -0.00454 -0.00018 0.00095 -0.00424 -0.00323 -0.00777 D2 3.04613 0.00177 0.02003 -0.02026 0.00156 3.04768 D3 -3.06080 -0.00198 -0.01696 0.01331 -0.00527 -3.06607 D4 -0.01013 -0.00003 0.00212 -0.00270 -0.00048 -0.01061 D5 0.02722 -0.00035 -0.00529 0.00539 0.00042 0.02765 D6 -3.11987 -0.00048 -0.00416 0.00195 -0.00184 -3.12171 D7 3.08955 0.00108 0.01001 -0.01004 -0.00101 3.08854 D8 -0.05754 0.00095 0.01114 -0.01348 -0.00328 -0.06081 D9 3.01165 0.00363 0.02618 -0.02143 0.00537 3.01702 D10 -0.20346 0.00228 0.04133 -0.06451 -0.02208 -0.22553 D11 -0.04255 0.00156 0.00840 -0.00460 0.00370 -0.03885 D12 3.02552 0.00021 0.02355 -0.04767 -0.02374 3.00178 D13 -0.02076 0.00061 0.00394 0.00094 0.00440 -0.01637 D14 3.12131 0.00066 0.00386 0.00199 0.00541 3.12672 D15 -3.07873 -0.00091 -0.01214 0.01474 0.00359 -3.07514 D16 0.06334 -0.00085 -0.01221 0.01579 0.00460 0.06795 D17 -3.00372 -0.00412 -0.02773 0.01887 -0.00911 -3.01283 D18 0.18550 -0.00253 -0.03750 0.05673 0.01844 0.20393 D19 0.04489 -0.00189 -0.00882 0.00373 -0.00465 0.04025 D20 -3.04907 -0.00029 -0.01859 0.04159 0.02290 -3.02618 D21 0.02502 -0.00066 -0.00485 0.00139 -0.00299 0.02202 D22 -3.13450 -0.00008 -0.00138 0.00297 0.00177 -3.13273 D23 -3.11708 -0.00072 -0.00477 0.00030 -0.00406 -3.12114 D24 0.00658 -0.00014 -0.00130 0.00187 0.00071 0.00729 D25 -0.00147 -0.00002 0.00033 -0.00082 -0.00043 -0.00190 D26 3.12550 0.00053 0.00315 0.00106 0.00398 3.12948 D27 -3.12596 -0.00056 -0.00298 -0.00227 -0.00494 -3.13090 D28 0.00101 -0.00001 -0.00016 -0.00040 -0.00053 0.00047 D29 -0.02547 0.00062 0.00492 -0.00258 0.00195 -0.02352 D30 3.12189 0.00076 0.00373 0.00101 0.00431 3.12621 D31 3.13146 0.00004 0.00196 -0.00459 -0.00271 3.12875 D32 -0.00437 0.00018 0.00077 -0.00100 -0.00034 -0.00471 D33 1.23055 0.00700 0.04258 0.00633 0.04992 1.28048 D34 -1.97880 0.00552 0.05617 -0.03290 0.02367 -1.95513 D35 -1.16094 -0.00775 -0.04622 -0.00495 -0.05109 -1.21202 D36 2.02456 -0.00614 -0.05499 0.02959 -0.02508 1.99948 D37 -0.53007 0.00486 0.03179 0.03517 0.06523 -0.46484 D38 -2.82779 -0.01076 0.02427 -0.03647 -0.01320 -2.84099 D39 1.98593 -0.01216 0.02562 -0.04166 -0.01755 1.96838 D40 0.16466 -0.00561 -0.05429 -0.03396 -0.08502 0.07964 D41 2.69196 0.00967 -0.02709 0.04125 0.01543 2.70739 D42 -2.03993 0.01480 -0.01918 0.04932 0.03124 -2.00869 Item Value Threshold Converged? Maximum Force 0.044377 0.000450 NO RMS Force 0.009038 0.000300 NO Maximum Displacement 0.197096 0.001800 NO RMS Displacement 0.050196 0.001200 NO Predicted change in Energy=-1.334917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587161 -0.591946 0.022981 2 6 0 -0.581786 0.905712 0.025544 3 6 0 -1.883585 1.569670 0.101359 4 6 0 -3.046946 0.888551 0.148057 5 6 0 -3.050802 -0.562986 0.151854 6 6 0 -1.890637 -1.249876 0.106505 7 6 0 0.550067 -1.334414 0.042604 8 6 0 0.554430 1.647901 0.059629 9 1 0 -1.868285 2.660921 0.117156 10 1 0 -4.011763 1.395763 0.196281 11 1 0 -4.018187 -1.064902 0.202251 12 1 0 -1.880138 -2.340990 0.123201 13 1 0 0.555015 -2.408730 0.153099 14 1 0 0.554161 2.721504 0.177590 15 8 0 1.108766 0.314285 2.869955 16 8 0 3.104779 0.022217 1.299400 17 16 0 1.693904 0.101625 1.588382 18 1 0 1.525008 1.192073 -0.101237 19 1 0 1.511723 -0.867848 -0.148756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497670 0.000000 3 C 2.521793 1.463307 0.000000 4 C 2.873683 2.468262 1.348893 0.000000 5 C 2.467179 2.875599 2.431701 1.451547 0.000000 6 C 1.462496 2.523134 2.819560 2.431388 1.349021 7 C 1.358283 2.509890 3.789435 4.229798 3.684195 8 C 2.514257 1.357569 2.439627 3.681622 4.230157 9 H 3.497326 2.178125 1.091472 2.128730 3.434112 10 H 3.963447 3.469012 2.137380 1.091082 2.182227 11 H 3.468107 3.965275 3.392297 2.182253 1.091006 12 H 2.177380 3.498046 3.910722 3.433947 2.128984 13 H 2.149930 3.506296 4.666595 4.883258 4.050764 14 H 3.507915 2.147229 2.697246 4.040861 4.876914 15 O 3.435503 3.361313 4.265592 5.000844 5.045759 16 O 3.954348 3.999254 5.358515 6.318215 6.288920 17 S 2.852154 2.875375 4.143045 5.016916 5.001756 18 H 2.767565 2.129942 3.435422 4.588794 4.907374 19 H 2.123895 2.749305 4.187143 4.894333 4.582569 6 7 8 9 10 6 C 0.000000 7 C 2.443004 0.000000 8 C 3.791788 2.982366 0.000000 9 H 3.910875 4.670833 2.626608 0.000000 10 H 3.392143 5.318625 4.575190 2.490257 0.000000 11 H 2.137721 4.578982 5.318691 4.302450 2.460681 12 H 1.091292 2.631651 4.673586 5.001928 4.302613 13 H 2.706719 1.079995 4.057707 5.619166 5.944029 14 H 4.664112 4.058165 1.080064 2.423957 4.754534 15 O 4.368028 3.320280 3.159708 4.684809 5.876899 16 O 5.291068 3.153813 3.268663 5.752550 7.331348 17 S 4.107487 2.400000 2.454884 4.626413 6.013931 18 H 4.203915 2.711888 1.084286 3.704004 5.548498 19 H 3.433243 1.085856 2.699782 4.893605 5.979287 11 12 13 14 15 11 H 0.000000 12 H 2.491165 0.000000 13 H 4.766809 2.436279 0.000000 14 H 5.936653 5.617616 5.130292 0.000000 15 O 5.941755 4.850637 3.886225 3.653918 0.000000 16 O 7.288499 5.640709 3.704700 3.879466 2.556563 17 S 5.992507 4.570219 3.107891 3.186395 1.424795 18 H 5.992750 4.912018 3.737827 1.832879 3.125980 19 H 5.544542 3.707941 1.838674 3.729192 3.266868 16 17 18 19 16 O 0.000000 17 S 1.442354 0.000000 18 H 2.413716 2.018023 0.000000 19 H 2.329636 1.997678 2.060512 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.695608 0.773770 -0.468898 2 6 0 0.706216 -0.722140 -0.540709 3 6 0 1.928733 -1.394813 -0.099994 4 6 0 3.013674 -0.722016 0.335620 5 6 0 3.000172 0.727522 0.410771 6 6 0 1.902776 1.420961 0.043729 7 6 0 -0.400575 1.519400 -0.764449 8 6 0 -0.377088 -1.460051 -0.894168 9 1 0 1.921346 -2.485429 -0.142589 10 1 0 3.922351 -1.235274 0.653950 11 1 0 3.899499 1.222025 0.780868 12 1 0 1.875620 2.509946 0.109246 13 1 0 -0.451133 2.586939 -0.608911 14 1 0 -0.401300 -2.538168 -0.834038 15 8 0 -1.784095 -0.264757 1.670078 16 8 0 -3.202965 0.113572 -0.422693 17 16 0 -1.948721 0.013688 0.282487 18 1 0 -1.256011 -0.992512 -1.323792 19 1 0 -1.251457 1.067157 -1.265009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0979868 0.6479774 0.5893207 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6467407052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001539 0.000090 -0.000663 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.260205850032E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0008 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 0.001527213 0.006983661 0.000439565 2 6 0.001613804 -0.006765868 0.000600403 3 6 -0.002807271 0.003066454 -0.000153941 4 6 -0.000547581 0.001824346 0.000398478 5 6 -0.000544006 -0.001818814 0.000211075 6 6 -0.002592918 -0.003013168 -0.000012773 7 6 -0.011827322 0.006934994 -0.007192221 8 6 -0.010214122 -0.008271969 -0.005707475 9 1 -0.000280122 0.000362726 -0.000300609 10 1 0.000650662 -0.000044903 -0.000149798 11 1 0.000658793 0.000034047 -0.000114050 12 1 -0.000293016 -0.000365480 -0.000180818 13 1 0.001212577 0.000532889 -0.000299796 14 1 0.001277236 -0.000350075 -0.000231426 15 8 -0.002362233 -0.001632010 -0.002741337 16 8 -0.010545964 0.000112935 -0.001158240 17 16 0.027356691 0.003349444 0.056294536 18 1 0.003955764 0.014623634 -0.018445097 19 1 0.003761816 -0.015562842 -0.021256478 ------------------------------------------------------------------- Cartesian Forces: Max 0.056294536 RMS 0.010196013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021370886 RMS 0.004354869 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.83D-02 DEPred=-1.33D-02 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 8.4853D-01 9.9728D-01 Trust test= 1.37D+00 RLast= 3.32D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01226 0.01414 0.01594 0.01765 0.01777 Eigenvalues --- 0.01917 0.02043 0.02074 0.02083 0.02174 Eigenvalues --- 0.02238 0.02291 0.02425 0.02444 0.04888 Eigenvalues --- 0.05285 0.08352 0.10340 0.10823 0.14212 Eigenvalues --- 0.15960 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16102 0.17392 0.21997 0.22690 0.22943 Eigenvalues --- 0.24462 0.31553 0.33371 0.34641 0.34672 Eigenvalues --- 0.34736 0.34765 0.35111 0.35639 0.35646 Eigenvalues --- 0.37019 0.37230 0.37866 0.52578 0.53591 Eigenvalues --- 0.54309 0.61120 0.98179 0.983911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.22913934D-03 EMin= 1.22592574D-02 Quartic linear search produced a step of 0.63745. Iteration 1 RMS(Cart)= 0.06898021 RMS(Int)= 0.00689248 Iteration 2 RMS(Cart)= 0.01187273 RMS(Int)= 0.00154876 Iteration 3 RMS(Cart)= 0.00010331 RMS(Int)= 0.00154694 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00154694 Iteration 1 RMS(Cart)= 0.00067257 RMS(Int)= 0.00023127 Iteration 2 RMS(Cart)= 0.00018118 RMS(Int)= 0.00025301 Iteration 3 RMS(Cart)= 0.00004889 RMS(Int)= 0.00026548 Iteration 4 RMS(Cart)= 0.00001324 RMS(Int)= 0.00026924 Iteration 5 RMS(Cart)= 0.00000360 RMS(Int)= 0.00027029 Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00027058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83019 -0.01067 -0.08287 0.00229 -0.08038 2.74981 R2 2.76372 0.00368 0.00311 0.01325 0.01632 2.78004 R3 2.56678 -0.00237 -0.02557 0.01599 -0.00916 2.55762 R4 2.76525 0.00387 0.00354 0.01386 0.01734 2.78259 R5 2.56543 -0.00256 -0.02767 0.01641 -0.01134 2.55409 R6 2.54904 0.00026 0.00376 -0.00166 0.00215 2.55119 R7 2.06258 0.00035 0.00241 -0.00026 0.00215 2.06473 R8 2.74303 0.00248 0.00835 0.00272 0.01119 2.75422 R9 2.06185 -0.00060 0.00100 -0.00370 -0.00269 2.05915 R10 2.54928 0.00027 0.00403 -0.00182 0.00228 2.55156 R11 2.06170 -0.00061 0.00099 -0.00371 -0.00272 2.05898 R12 2.06224 0.00036 0.00233 -0.00022 0.00212 2.06436 R13 2.04089 -0.00056 -0.00944 0.00816 -0.00128 2.03962 R14 4.53534 0.01215 0.00000 0.00000 0.00000 4.53534 R15 2.05197 0.00202 -0.00147 -0.00531 -0.00501 2.04696 R16 2.04103 -0.00037 -0.00879 0.00839 -0.00040 2.04063 R17 4.63906 0.00996 0.00000 0.00000 0.00000 4.63906 R18 2.04900 0.00159 -0.00232 -0.00635 -0.00671 2.04229 R19 2.69247 -0.00174 -0.00101 -0.00713 -0.00813 2.68434 R20 2.72565 -0.01009 -0.00443 -0.01332 -0.01775 2.70790 R21 3.81351 0.01870 0.06107 0.17262 0.23739 4.05090 R22 3.77506 0.02137 0.07104 0.18785 0.26240 4.03746 A1 2.04088 0.00175 0.01115 0.00107 0.01214 2.05302 A2 2.14550 -0.00271 -0.02670 0.01285 -0.01384 2.13166 A3 2.09380 0.00099 0.01558 -0.01423 0.00151 2.09531 A4 2.03827 0.00174 0.01186 0.00074 0.01271 2.05097 A5 2.15286 -0.00283 -0.02788 0.01214 -0.01616 2.13670 A6 2.08888 0.00113 0.01618 -0.01340 0.00316 2.09204 A7 2.14117 -0.00145 -0.00358 -0.00502 -0.00872 2.13244 A8 2.02854 0.00100 0.00271 0.00489 0.00766 2.03620 A9 2.11348 0.00045 0.00087 0.00013 0.00106 2.11454 A10 2.10287 -0.00033 -0.00820 0.00409 -0.00404 2.09883 A11 2.12874 -0.00011 0.00203 -0.00293 -0.00093 2.12781 A12 2.05150 0.00044 0.00620 -0.00114 0.00502 2.05652 A13 2.10227 -0.00030 -0.00795 0.00413 -0.00373 2.09854 A14 2.05163 0.00043 0.00603 -0.00105 0.00493 2.05656 A15 2.12924 -0.00013 0.00196 -0.00307 -0.00117 2.12807 A16 2.14046 -0.00141 -0.00323 -0.00498 -0.00829 2.13218 A17 2.02873 0.00100 0.00232 0.00522 0.00757 2.03630 A18 2.11397 0.00041 0.00091 -0.00024 0.00070 2.11466 A19 2.15204 -0.00306 -0.03019 0.00317 -0.02668 2.12536 A20 2.09910 0.00844 0.05655 0.03495 0.09018 2.18928 A21 2.02794 -0.00541 -0.02753 -0.03745 -0.06414 1.96380 A22 2.14834 -0.00307 -0.02768 0.00295 -0.02404 2.12430 A23 2.11253 0.00861 0.05289 0.03572 0.08683 2.19936 A24 2.02006 -0.00555 -0.02605 -0.03785 -0.06294 1.95713 A25 2.20204 0.00382 0.02677 0.03582 0.06263 2.26467 A26 2.26280 0.00298 0.00779 -0.01053 -0.00958 2.25322 A27 2.52724 -0.00171 -0.00874 -0.03649 -0.04803 2.47921 A28 1.51463 -0.00046 0.00472 -0.00322 0.00087 1.51551 A29 1.45883 -0.00067 0.00382 -0.00882 -0.00488 1.45395 A30 1.07757 -0.00819 -0.06034 0.02342 -0.03474 1.04284 A31 1.74961 -0.00472 -0.03292 -0.09154 -0.12197 1.62764 A32 1.70726 -0.00479 -0.03777 -0.09746 -0.13173 1.57553 D1 -0.00777 -0.00014 -0.00206 -0.00233 -0.00435 -0.01212 D2 3.04768 0.00046 0.00099 -0.01002 -0.00790 3.03978 D3 -3.06607 -0.00074 -0.00336 0.00270 -0.00187 -3.06793 D4 -0.01061 -0.00014 -0.00031 -0.00499 -0.00542 -0.01603 D5 0.02765 -0.00010 0.00027 0.00054 0.00040 0.02805 D6 -3.12171 -0.00019 -0.00117 -0.00028 -0.00184 -3.12355 D7 3.08854 0.00030 -0.00065 -0.00300 -0.00281 3.08573 D8 -0.06081 0.00021 -0.00209 -0.00382 -0.00505 -0.06587 D9 3.01702 0.00100 0.00342 -0.02090 -0.01470 3.00232 D10 -0.22553 0.00039 -0.01407 -0.01471 -0.02619 -0.25172 D11 -0.03885 0.00035 0.00236 -0.01647 -0.01262 -0.05146 D12 3.00178 -0.00025 -0.01513 -0.01029 -0.02411 2.97768 D13 -0.01637 0.00030 0.00280 0.00283 0.00595 -0.01041 D14 3.12672 0.00032 0.00345 0.00336 0.00716 3.13388 D15 -3.07514 -0.00007 0.00229 0.00893 0.01044 -3.06471 D16 0.06795 -0.00004 0.00293 0.00946 0.01164 0.07959 D17 -3.01283 -0.00117 -0.00581 0.02214 0.01411 -2.99872 D18 0.20393 -0.00074 0.01175 0.01014 0.01926 0.22319 D19 0.04025 -0.00054 -0.00296 0.01494 0.01089 0.05114 D20 -3.02618 -0.00010 0.01460 0.00295 0.01604 -3.01014 D21 0.02202 -0.00024 -0.00191 -0.00137 -0.00356 0.01846 D22 -3.13273 -0.00001 0.00113 0.00062 0.00169 -3.13104 D23 -3.12114 -0.00027 -0.00259 -0.00192 -0.00482 -3.12596 D24 0.00729 -0.00003 0.00045 0.00006 0.00044 0.00773 D25 -0.00190 -0.00002 -0.00027 -0.00056 -0.00077 -0.00268 D26 3.12948 0.00021 0.00254 0.00104 0.00385 3.13333 D27 -3.13090 -0.00024 -0.00315 -0.00245 -0.00578 -3.13668 D28 0.00047 -0.00001 -0.00034 -0.00085 -0.00115 -0.00068 D29 -0.02352 0.00022 0.00124 0.00092 0.00253 -0.02099 D30 3.12621 0.00031 0.00275 0.00176 0.00484 3.13104 D31 3.12875 -0.00002 -0.00173 -0.00077 -0.00233 3.12642 D32 -0.00471 0.00007 -0.00022 0.00007 -0.00002 -0.00473 D33 1.28048 0.00210 0.03182 -0.04515 -0.00833 1.27214 D34 -1.95513 0.00159 0.01509 -0.03745 -0.01777 -1.97290 D35 -1.21202 -0.00231 -0.03256 0.04702 0.01108 -1.20094 D36 1.99948 -0.00195 -0.01599 0.03446 0.01492 2.01440 D37 -0.46484 0.00320 0.04158 0.03198 0.07130 -0.39354 D38 -2.84099 -0.00439 -0.00841 -0.01043 -0.01858 -2.85957 D39 1.96838 -0.00391 -0.01119 -0.00204 -0.01249 1.95589 D40 0.07964 -0.00171 -0.05420 0.00608 -0.04387 0.03576 D41 2.70739 0.00352 0.00983 0.00183 0.01099 2.71838 D42 -2.00869 0.00426 0.01991 0.00030 0.01872 -1.98996 Item Value Threshold Converged? Maximum Force 0.017644 0.000450 NO RMS Force 0.003964 0.000300 NO Maximum Displacement 0.453975 0.001800 NO RMS Displacement 0.078278 0.001200 NO Predicted change in Energy=-9.820882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569376 -0.567393 -0.004002 2 6 0 -0.565996 0.887738 -0.002932 3 6 0 -1.865589 1.570869 0.109263 4 6 0 -3.029404 0.892277 0.196585 5 6 0 -3.030780 -0.565166 0.205158 6 6 0 -1.868106 -1.246716 0.122697 7 6 0 0.574947 -1.289961 -0.018251 8 6 0 0.576539 1.609766 0.002237 9 1 0 -1.846338 2.663286 0.116189 10 1 0 -3.989534 1.402330 0.269736 11 1 0 -3.991718 -1.072501 0.284936 12 1 0 -1.850816 -2.338889 0.137651 13 1 0 0.571905 -2.361825 0.108352 14 1 0 0.570127 2.681558 0.133790 15 8 0 0.868532 0.292508 2.826706 16 8 0 3.036337 0.012514 1.449433 17 16 0 1.618299 0.101774 1.635377 18 1 0 1.569912 1.228721 -0.187496 19 1 0 1.559625 -0.902361 -0.249574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455136 0.000000 3 C 2.503031 1.472481 0.000000 4 C 2.867509 2.471479 1.350029 0.000000 5 C 2.470276 2.868692 2.435060 1.457469 0.000000 6 C 1.471133 2.503431 2.817618 2.435028 1.350230 7 C 1.353434 2.458527 3.762556 4.218965 3.684631 8 C 2.460322 1.351568 2.444781 3.681764 4.217139 9 H 3.475970 2.192267 1.092608 2.131333 3.440018 10 H 3.956289 3.472717 2.136656 1.089658 2.189617 11 H 3.471461 3.957395 3.396865 2.189567 1.089566 12 H 2.190970 3.475866 3.909889 3.439909 2.131423 13 H 2.129585 3.444831 4.626820 4.854523 4.026996 14 H 3.445742 2.127735 2.677115 4.020211 4.849005 15 O 3.289364 3.227850 4.061296 4.740376 4.776270 16 O 3.930640 3.981480 5.315394 6.255944 6.220277 17 S 2.814476 2.841292 4.077345 4.929114 4.909611 18 H 2.799331 2.170815 3.465227 4.627572 4.953643 19 H 2.169137 2.789901 4.240014 4.947623 4.625181 6 7 8 9 10 6 C 0.000000 7 C 2.447498 0.000000 8 C 3.761687 2.899800 0.000000 9 H 3.910067 4.637764 2.644470 0.000000 10 H 3.396987 5.307151 4.578603 2.491360 0.000000 11 H 2.136913 4.581882 5.305039 4.311291 2.474878 12 H 1.092412 2.647429 4.637053 5.002222 4.311412 13 H 2.682784 1.079319 3.973011 5.576710 5.916218 14 H 4.623466 3.974431 1.079854 2.416598 4.737659 15 O 4.143678 3.268666 3.130185 4.509768 5.600947 16 O 5.234449 3.147853 3.270505 5.713550 7.258522 17 S 4.032574 2.400000 2.454884 4.568697 5.916436 18 H 4.247821 2.713367 1.080733 3.717656 5.580917 19 H 3.465041 1.083206 2.709363 4.944512 6.031123 11 12 13 14 15 11 H 0.000000 12 H 2.491765 0.000000 13 H 4.745545 2.423007 0.000000 14 H 5.909842 5.573676 5.043448 0.000000 15 O 5.652068 4.642211 3.810895 3.612257 0.000000 16 O 7.206030 5.579797 3.675515 3.864830 2.583536 17 S 5.888540 4.498309 3.081569 3.163655 1.420491 18 H 6.037429 4.953276 3.738391 1.792632 3.233240 19 H 5.579611 3.720842 1.798259 3.737720 3.371768 16 17 18 19 16 O 0.000000 17 S 1.432960 0.000000 18 H 2.511792 2.143646 0.000000 19 H 2.429877 2.136533 2.132011 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.662848 0.749537 -0.525940 2 6 0 0.681592 -0.704182 -0.587327 3 6 0 1.892538 -1.389755 -0.105873 4 6 0 2.961283 -0.714057 0.367197 5 6 0 2.937607 0.741536 0.437216 6 6 0 1.847604 1.424395 0.026464 7 6 0 -0.431505 1.470342 -0.864489 8 6 0 -0.394958 -1.427387 -0.967790 9 1 0 1.888824 -2.481410 -0.151336 10 1 0 3.859025 -1.225472 0.713418 11 1 0 3.818477 1.246188 0.832878 12 1 0 1.809801 2.514773 0.081342 13 1 0 -0.484313 2.535455 -0.698131 14 1 0 -0.413264 -2.503989 -0.886066 15 8 0 -1.569044 -0.238518 1.679127 16 8 0 -3.206549 0.099773 -0.290339 17 16 0 -1.914998 0.004340 0.322982 18 1 0 -1.286150 -1.039673 -1.440483 19 1 0 -1.289753 1.092063 -1.406383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0794752 0.6677819 0.6132557 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1613880642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.003788 -0.007961 -0.002170 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.147748218756E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0004 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 -0.006826458 -0.014455864 -0.001657831 2 6 -0.007488628 0.014274055 -0.001235823 3 6 -0.000565474 0.001193088 -0.000259296 4 6 0.001720909 -0.001555605 0.000020735 5 6 0.001737083 0.001542823 -0.000132036 6 6 -0.000624551 -0.001281822 -0.000188985 7 6 -0.001518351 -0.005464332 -0.003333915 8 6 0.000168143 0.005554733 -0.002166298 9 1 0.000367299 -0.001095271 -0.000237708 10 1 0.000234661 -0.000447382 0.000013547 11 1 0.000224450 0.000430159 0.000038835 12 1 0.000319427 0.001037585 -0.000124265 13 1 0.000761065 -0.002643163 -0.000275367 14 1 0.000645874 0.002505827 -0.000267576 15 8 -0.000246612 -0.001278004 0.000618758 16 8 -0.007064401 0.000379354 -0.000656514 17 16 0.016085603 0.001854143 0.041127846 18 1 0.001404753 0.006447465 -0.015038735 19 1 0.000665208 -0.006997791 -0.016245371 ------------------------------------------------------------------- Cartesian Forces: Max 0.041127846 RMS 0.007516026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014824576 RMS 0.003374531 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.12D-02 DEPred=-9.82D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 1.4270D+00 1.3777D+00 Trust test= 1.15D+00 RLast= 4.59D-01 DXMaxT set to 1.38D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01237 0.01405 0.01605 0.01759 0.01775 Eigenvalues --- 0.01998 0.02041 0.02072 0.02086 0.02172 Eigenvalues --- 0.02246 0.02270 0.02422 0.02659 0.03477 Eigenvalues --- 0.04716 0.07831 0.10045 0.10716 0.15250 Eigenvalues --- 0.15961 0.15996 0.15999 0.16000 0.16014 Eigenvalues --- 0.16219 0.17565 0.21998 0.22690 0.22929 Eigenvalues --- 0.24469 0.34121 0.34432 0.34641 0.34672 Eigenvalues --- 0.34736 0.35157 0.35650 0.35692 0.36147 Eigenvalues --- 0.37230 0.37363 0.40365 0.52538 0.53469 Eigenvalues --- 0.54330 0.63947 0.97759 0.982201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.09215266D-03 EMin= 1.23659269D-02 Quartic linear search produced a step of 0.63662. Iteration 1 RMS(Cart)= 0.04611525 RMS(Int)= 0.01275891 Iteration 2 RMS(Cart)= 0.02171784 RMS(Int)= 0.00155634 Iteration 3 RMS(Cart)= 0.00042979 RMS(Int)= 0.00154217 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00154217 Iteration 1 RMS(Cart)= 0.00086693 RMS(Int)= 0.00027942 Iteration 2 RMS(Cart)= 0.00022672 RMS(Int)= 0.00030522 Iteration 3 RMS(Cart)= 0.00005942 RMS(Int)= 0.00031956 Iteration 4 RMS(Cart)= 0.00001565 RMS(Int)= 0.00032377 Iteration 5 RMS(Cart)= 0.00000416 RMS(Int)= 0.00032491 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00032522 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00032530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74981 0.01459 -0.05117 0.05709 0.00677 2.75658 R2 2.78004 -0.00208 0.01039 -0.00931 0.00109 2.78112 R3 2.55762 0.00494 -0.00583 0.00629 0.00120 2.55882 R4 2.78259 -0.00222 0.01104 -0.00979 0.00121 2.78379 R5 2.55409 0.00591 -0.00722 0.00802 0.00097 2.55506 R6 2.55119 -0.00091 0.00137 -0.00170 -0.00034 2.55085 R7 2.06473 -0.00109 0.00137 -0.00388 -0.00251 2.06222 R8 2.75422 -0.00051 0.00712 -0.00367 0.00348 2.75770 R9 2.05915 -0.00042 -0.00171 -0.00057 -0.00228 2.05687 R10 2.55156 -0.00097 0.00145 -0.00169 -0.00020 2.55136 R11 2.05898 -0.00040 -0.00173 -0.00048 -0.00221 2.05677 R12 2.06436 -0.00103 0.00135 -0.00369 -0.00235 2.06201 R13 2.03962 0.00259 -0.00081 0.00737 0.00656 2.04618 R14 4.53534 0.01219 0.00000 0.00000 0.00000 4.53534 R15 2.04696 0.00094 -0.00319 -0.00509 -0.00686 2.04010 R16 2.04063 0.00245 -0.00025 0.00693 0.00668 2.04731 R17 4.63906 0.01087 0.00000 0.00000 0.00000 4.63906 R18 2.04229 0.00082 -0.00427 -0.00589 -0.00863 2.03366 R19 2.68434 0.00048 -0.00518 -0.00065 -0.00583 2.67851 R20 2.70790 -0.00693 -0.01130 -0.00911 -0.02041 2.68749 R21 4.05090 0.01357 0.15113 0.12920 0.28477 4.33568 R22 4.03746 0.01482 0.16705 0.13711 0.30801 4.34547 A1 2.05302 -0.00074 0.00773 -0.00297 0.00450 2.05753 A2 2.13166 -0.00136 -0.00881 -0.00031 -0.00858 2.12308 A3 2.09531 0.00209 0.00096 0.00133 0.00180 2.09711 A4 2.05097 -0.00086 0.00809 -0.00361 0.00448 2.05545 A5 2.13670 -0.00124 -0.01029 0.00081 -0.00939 2.12731 A6 2.09204 0.00209 0.00201 0.00113 0.00292 2.09496 A7 2.13244 -0.00145 -0.00555 -0.00502 -0.01058 2.12187 A8 2.03620 0.00031 0.00488 -0.00138 0.00350 2.03970 A9 2.11454 0.00114 0.00068 0.00640 0.00708 2.12162 A10 2.09883 0.00231 -0.00257 0.00859 0.00607 2.10490 A11 2.12781 -0.00086 -0.00060 -0.00203 -0.00266 2.12515 A12 2.05652 -0.00145 0.00320 -0.00658 -0.00341 2.05311 A13 2.09854 0.00228 -0.00237 0.00841 0.00614 2.10468 A14 2.05656 -0.00142 0.00314 -0.00646 -0.00338 2.05318 A15 2.12807 -0.00085 -0.00074 -0.00197 -0.00276 2.12531 A16 2.13218 -0.00153 -0.00528 -0.00547 -0.01067 2.12151 A17 2.03630 0.00041 0.00482 -0.00075 0.00403 2.04033 A18 2.11466 0.00112 0.00044 0.00625 0.00665 2.12131 A19 2.12536 0.00071 -0.01698 0.00158 -0.01617 2.10919 A20 2.18928 0.00012 0.05741 0.00092 0.05557 2.24485 A21 1.96380 -0.00097 -0.04083 -0.01050 -0.05115 1.91265 A22 2.12430 0.00040 -0.01530 -0.00003 -0.01560 2.10870 A23 2.19936 0.00055 0.05528 0.00446 0.05667 2.25603 A24 1.95713 -0.00104 -0.04007 -0.00998 -0.04966 1.90747 A25 2.26467 0.00104 0.03987 0.01151 0.05143 2.31610 A26 2.25322 0.00219 -0.00610 0.01505 0.00421 2.25743 A27 2.47921 0.00019 -0.03058 -0.01084 -0.04295 2.43626 A28 1.51551 -0.00217 0.00056 -0.01011 -0.00981 1.50570 A29 1.45395 -0.00176 -0.00311 -0.01150 -0.01436 1.43959 A30 1.04284 -0.00075 -0.02212 0.00338 -0.01579 1.02705 A31 1.62764 -0.00097 -0.07765 -0.06356 -0.13706 1.49058 A32 1.57553 -0.00080 -0.08387 -0.06587 -0.14482 1.43070 D1 -0.01212 -0.00011 -0.00277 -0.00398 -0.00676 -0.01888 D2 3.03978 -0.00016 -0.00503 -0.02543 -0.02926 3.01052 D3 -3.06793 -0.00003 -0.00119 0.02212 0.01954 -3.04839 D4 -0.01603 -0.00008 -0.00345 0.00067 -0.00296 -0.01899 D5 0.02805 0.00003 0.00026 0.00407 0.00395 0.03200 D6 -3.12355 0.00004 -0.00117 0.00646 0.00492 -3.11863 D7 3.08573 -0.00022 -0.00179 -0.02154 -0.02248 3.06325 D8 -0.06587 -0.00021 -0.00322 -0.01915 -0.02151 -0.08738 D9 3.00232 0.00023 -0.00936 -0.00389 -0.01024 2.99209 D10 -0.25172 -0.00158 -0.01667 -0.09912 -0.11319 -0.36491 D11 -0.05146 0.00046 -0.00803 0.02303 0.01654 -0.03493 D12 2.97768 -0.00136 -0.01535 -0.07221 -0.08641 2.89126 D13 -0.01041 0.00011 0.00379 0.00161 0.00571 -0.00471 D14 3.13388 0.00007 0.00456 -0.00026 0.00460 3.13848 D15 -3.06471 0.00033 0.00664 0.02250 0.02843 -3.03627 D16 0.07959 0.00029 0.00741 0.02063 0.02733 0.10692 D17 -2.99872 -0.00031 0.00898 -0.00022 0.00618 -2.99254 D18 0.22319 0.00131 0.01226 0.09301 0.10247 0.32566 D19 0.05114 -0.00051 0.00693 -0.02240 -0.01676 0.03438 D20 -3.01014 0.00110 0.01021 0.07083 0.07953 -2.93061 D21 0.01846 -0.00002 -0.00227 0.00098 -0.00159 0.01687 D22 -3.13104 -0.00006 0.00108 -0.00263 -0.00165 -3.13269 D23 -3.12596 0.00001 -0.00307 0.00292 -0.00044 -3.12640 D24 0.00773 -0.00002 0.00028 -0.00069 -0.00050 0.00723 D25 -0.00268 -0.00003 -0.00049 -0.00097 -0.00144 -0.00412 D26 3.13333 -0.00006 0.00245 -0.00484 -0.00215 3.13118 D27 -3.13668 0.00000 -0.00368 0.00249 -0.00139 -3.13807 D28 -0.00068 -0.00003 -0.00073 -0.00138 -0.00210 -0.00277 D29 -0.02099 -0.00001 0.00161 -0.00179 0.00017 -0.02082 D30 3.13104 -0.00002 0.00308 -0.00424 -0.00082 3.13022 D31 3.12642 0.00001 -0.00148 0.00226 0.00090 3.12733 D32 -0.00473 0.00001 -0.00001 -0.00020 -0.00009 -0.00481 D33 1.27214 0.00145 -0.00530 0.06010 0.05941 1.33155 D34 -1.97290 -0.00013 -0.01131 -0.02690 -0.03317 -2.00607 D35 -1.20094 -0.00141 0.00705 -0.05825 -0.05451 -1.25545 D36 2.01440 0.00003 0.00950 0.02702 0.03228 2.04668 D37 -0.39354 0.00099 0.04539 0.02741 0.07132 -0.32222 D38 -2.85957 -0.00001 -0.01183 0.00766 -0.00425 -2.86382 D39 1.95589 0.00077 -0.00795 0.01509 0.00672 1.96261 D40 0.03576 0.00092 -0.02793 0.00964 -0.01512 0.02064 D41 2.71838 -0.00038 0.00700 -0.01348 -0.00668 2.71170 D42 -1.98996 -0.00179 0.01192 -0.01894 -0.00762 -1.99758 Item Value Threshold Converged? Maximum Force 0.013427 0.000450 NO RMS Force 0.002784 0.000300 NO Maximum Displacement 0.352075 0.001800 NO RMS Displacement 0.065069 0.001200 NO Predicted change in Energy=-5.762585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553410 -0.565889 -0.028284 2 6 0 -0.551525 0.892827 -0.028019 3 6 0 -1.846654 1.580806 0.111291 4 6 0 -3.002662 0.893998 0.229775 5 6 0 -3.001664 -0.565239 0.244395 6 6 0 -1.844801 -1.252627 0.134880 7 6 0 0.598321 -1.277766 -0.044301 8 6 0 0.597433 1.605555 -0.021910 9 1 0 -1.827831 2.671921 0.112663 10 1 0 -3.962098 1.399175 0.324667 11 1 0 -3.960042 -1.069742 0.352054 12 1 0 -1.824910 -2.343440 0.154512 13 1 0 0.589238 -2.351638 0.094089 14 1 0 0.583391 2.679991 0.116373 15 8 0 0.682223 0.258114 2.797683 16 8 0 2.950643 0.005742 1.550155 17 16 0 1.537703 0.104690 1.678017 18 1 0 1.593704 1.293751 -0.283362 19 1 0 1.581508 -0.961699 -0.358822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458718 0.000000 3 C 2.510032 1.473120 0.000000 4 C 2.862987 2.464656 1.349851 0.000000 5 C 2.463393 2.864149 2.440754 1.459311 0.000000 6 C 1.471707 2.510393 2.833533 2.440829 1.350122 7 C 1.354071 2.456396 3.764777 4.214113 3.681159 8 C 2.457570 1.352080 2.447839 3.678361 4.211504 9 H 3.482446 2.194066 1.091278 2.134234 3.445932 10 H 3.950342 3.465946 2.133921 1.088451 2.188104 11 H 3.464631 3.951471 3.398497 2.188105 1.088394 12 H 2.193129 3.482564 3.924544 3.445833 2.134204 13 H 2.123563 3.441338 4.625796 4.842965 4.013527 14 H 3.442235 2.121989 2.667086 4.007793 4.837409 15 O 3.192469 3.147949 3.919367 4.536174 4.557216 16 O 3.885436 3.942427 5.250258 6.162324 6.120538 17 S 2.780987 2.810087 4.010913 4.830665 4.807279 18 H 2.851915 2.197258 3.474797 4.642164 4.985156 19 H 2.196314 2.845791 4.293907 4.980428 4.639668 6 7 8 9 10 6 C 0.000000 7 C 2.449812 0.000000 8 C 3.762751 2.883408 0.000000 9 H 3.924648 4.637982 2.652763 0.000000 10 H 3.398679 5.300902 4.577338 2.493977 0.000000 11 H 2.134211 4.580288 5.297890 4.313198 2.469070 12 H 1.091170 2.654663 4.636101 5.015536 4.313200 13 H 2.670961 1.082791 3.958902 5.574829 5.902239 14 H 4.621898 3.961045 1.083389 2.411238 4.727086 15 O 3.969724 3.231538 3.126163 4.397291 5.384008 16 O 5.155848 3.118189 3.250906 5.657624 7.157475 17 S 3.957892 2.400000 2.454884 4.513073 5.809910 18 H 4.299102 2.767785 1.076167 3.709864 5.589968 19 H 3.473898 1.079573 2.769966 5.004906 6.064029 11 12 13 14 15 11 H 0.000000 12 H 2.494016 0.000000 13 H 4.733472 2.414918 0.000000 14 H 5.895662 5.571017 5.031682 0.000000 15 O 5.412479 4.476623 3.758840 3.614510 0.000000 16 O 7.095750 5.502034 3.640549 3.848535 2.601105 17 S 5.776043 4.429624 3.072777 3.159370 1.417406 18 H 6.069097 5.010769 3.800037 1.761301 3.375823 19 H 5.588004 3.711657 1.766821 3.805779 3.501455 16 17 18 19 16 O 0.000000 17 S 1.422159 0.000000 18 H 2.619548 2.294342 0.000000 19 H 2.540604 2.299526 2.256745 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.634386 0.741783 -0.582055 2 6 0 0.660910 -0.716154 -0.621742 3 6 0 1.859700 -1.395234 -0.100363 4 6 0 2.906235 -0.701017 0.394536 5 6 0 2.872284 0.756939 0.447452 6 6 0 1.795365 1.435865 -0.002142 7 6 0 -0.467534 1.442268 -0.940666 8 6 0 -0.417600 -1.440159 -0.996912 9 1 0 1.862645 -2.485977 -0.134417 10 1 0 3.796827 -1.199341 0.773012 11 1 0 3.738203 1.267321 0.864942 12 1 0 1.749080 2.525252 0.039643 13 1 0 -0.523329 2.511246 -0.777543 14 1 0 -0.426833 -2.518247 -0.890274 15 8 0 -1.410785 -0.183771 1.687854 16 8 0 -3.176412 0.085382 -0.203142 17 16 0 -1.873678 -0.003452 0.360354 18 1 0 -1.287022 -1.130184 -1.550226 19 1 0 -1.295629 1.126534 -1.557146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0330679 0.6894108 0.6358137 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1381809011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.008812 -0.006194 -0.001869 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.781982622919E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0002 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 -0.005690269 -0.009386741 -0.001459781 2 6 -0.006202234 0.009224220 -0.001366440 3 6 0.001278705 -0.001646715 -0.000155339 4 6 0.001215885 -0.002852021 -0.000021572 5 6 0.001260788 0.002824633 -0.000114692 6 6 0.001053803 0.001602204 -0.000254157 7 6 -0.000116879 -0.010787884 -0.005121253 8 6 0.000992298 0.011200292 -0.004113115 9 1 0.000210346 -0.000902991 -0.000222048 10 1 -0.000466862 -0.000217092 0.000038328 11 1 -0.000468624 0.000208681 0.000060422 12 1 0.000196135 0.000876137 -0.000158220 13 1 0.000027076 -0.002496623 0.001145033 14 1 -0.000212985 0.002269711 0.001131922 15 8 0.000633639 -0.001000792 0.003513019 16 8 -0.000386597 0.000290262 0.000128389 17 16 0.005736008 0.001159044 0.024921564 18 1 0.000950358 -0.001164738 -0.009107558 19 1 -0.000010593 0.000800411 -0.008844504 ------------------------------------------------------------------- Cartesian Forces: Max 0.024921564 RMS 0.004975399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010586596 RMS 0.002581437 Search for a local minimum. Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.95D-03 DEPred=-5.76D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 2.3170D+00 1.6154D+00 Trust test= 1.21D+00 RLast= 5.38D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01253 0.01314 0.01616 0.01751 0.01758 Eigenvalues --- 0.01903 0.02040 0.02074 0.02151 0.02178 Eigenvalues --- 0.02301 0.02312 0.02398 0.02517 0.03636 Eigenvalues --- 0.04606 0.07670 0.09803 0.10758 0.15651 Eigenvalues --- 0.15871 0.15981 0.15999 0.16000 0.16006 Eigenvalues --- 0.16472 0.17689 0.21998 0.22659 0.22748 Eigenvalues --- 0.24389 0.34097 0.34641 0.34685 0.34736 Eigenvalues --- 0.34880 0.34937 0.35679 0.35801 0.36725 Eigenvalues --- 0.37230 0.37398 0.39066 0.52548 0.53376 Eigenvalues --- 0.54302 0.62513 0.97784 0.982741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.21595608D-03 EMin= 1.25339577D-02 Quartic linear search produced a step of 0.63701. Iteration 1 RMS(Cart)= 0.04790984 RMS(Int)= 0.00402805 Iteration 2 RMS(Cart)= 0.00720970 RMS(Int)= 0.00085970 Iteration 3 RMS(Cart)= 0.00005615 RMS(Int)= 0.00085928 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00085928 Iteration 1 RMS(Cart)= 0.00043724 RMS(Int)= 0.00013673 Iteration 2 RMS(Cart)= 0.00011428 RMS(Int)= 0.00014939 Iteration 3 RMS(Cart)= 0.00003011 RMS(Int)= 0.00015650 Iteration 4 RMS(Cart)= 0.00000805 RMS(Int)= 0.00015862 Iteration 5 RMS(Cart)= 0.00000220 RMS(Int)= 0.00015921 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00015937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75658 0.01016 0.00431 0.01216 0.01617 2.77274 R2 2.78112 -0.00300 0.00069 -0.00868 -0.00808 2.77305 R3 2.55882 0.00460 0.00077 0.00334 0.00421 2.56303 R4 2.78379 -0.00317 0.00077 -0.00919 -0.00854 2.77525 R5 2.55506 0.00538 0.00062 0.00377 0.00420 2.55927 R6 2.55085 -0.00062 -0.00021 -0.00025 -0.00037 2.55048 R7 2.06222 -0.00090 -0.00160 -0.00198 -0.00358 2.05864 R8 2.75770 -0.00308 0.00222 -0.01038 -0.00793 2.74977 R9 2.05687 0.00031 -0.00145 0.00220 0.00075 2.05762 R10 2.55136 -0.00072 -0.00013 -0.00039 -0.00039 2.55097 R11 2.05677 0.00032 -0.00141 0.00221 0.00080 2.05756 R12 2.06201 -0.00088 -0.00149 -0.00196 -0.00345 2.05856 R13 2.04618 0.00262 0.00418 0.00528 0.00946 2.05564 R14 4.53534 0.01059 0.00000 0.00000 0.00000 4.53534 R15 2.04010 0.00113 -0.00437 0.00036 -0.00353 2.03657 R16 2.04731 0.00240 0.00426 0.00468 0.00893 2.05624 R17 4.63906 0.00995 0.00000 0.00000 0.00000 4.63906 R18 2.03366 0.00124 -0.00550 -0.00004 -0.00485 2.02881 R19 2.67851 0.00228 -0.00371 0.00387 0.00015 2.67866 R20 2.68749 -0.00042 -0.01300 0.00133 -0.01167 2.67582 R21 4.33568 0.00745 0.18140 0.04275 0.22674 4.56242 R22 4.34547 0.00774 0.19621 0.04013 0.23824 4.58372 A1 2.05753 -0.00126 0.00287 -0.00323 -0.00026 2.05727 A2 2.12308 -0.00020 -0.00547 -0.01046 -0.01784 2.10524 A3 2.09711 0.00144 0.00115 0.01138 0.01347 2.11057 A4 2.05545 -0.00138 0.00285 -0.00309 0.00005 2.05550 A5 2.12731 0.00008 -0.00598 -0.01023 -0.01832 2.10900 A6 2.09496 0.00129 0.00186 0.01115 0.01414 2.10909 A7 2.12187 0.00032 -0.00674 0.00338 -0.00365 2.11821 A8 2.03970 -0.00042 0.00223 -0.00266 -0.00029 2.03941 A9 2.12162 0.00009 0.00451 -0.00073 0.00393 2.12555 A10 2.10490 0.00105 0.00387 -0.00023 0.00368 2.10859 A11 2.12515 -0.00010 -0.00169 0.00284 0.00112 2.12627 A12 2.05311 -0.00095 -0.00217 -0.00261 -0.00480 2.04831 A13 2.10468 0.00101 0.00391 -0.00025 0.00374 2.10841 A14 2.05318 -0.00092 -0.00215 -0.00257 -0.00476 2.04842 A15 2.12531 -0.00009 -0.00176 0.00282 0.00102 2.12632 A16 2.12151 0.00025 -0.00680 0.00332 -0.00372 2.11779 A17 2.04033 -0.00036 0.00257 -0.00267 0.00002 2.04035 A18 2.12131 0.00011 0.00423 -0.00067 0.00368 2.12499 A19 2.10919 0.00163 -0.01030 0.01009 -0.00036 2.10883 A20 2.24485 -0.00365 0.03540 -0.02802 0.00412 2.24897 A21 1.91265 0.00189 -0.03259 0.01849 -0.01393 1.89872 A22 2.10870 0.00117 -0.00994 0.00806 -0.00182 2.10688 A23 2.25603 -0.00310 0.03610 -0.02759 0.00544 2.26147 A24 1.90747 0.00184 -0.03163 0.01978 -0.01165 1.89582 A25 2.31610 -0.00166 0.03276 -0.01497 0.01689 2.33298 A26 2.25743 0.00383 0.00268 0.04650 0.04635 2.30378 A27 2.43626 0.00218 -0.02736 0.01704 -0.01010 2.42616 A28 1.50570 -0.00211 -0.00625 -0.01295 -0.01947 1.48623 A29 1.43959 -0.00128 -0.00914 -0.00563 -0.01477 1.42482 A30 1.02705 -0.00131 -0.01006 -0.04723 -0.05580 0.97125 A31 1.49058 0.00148 -0.08731 -0.02029 -0.10509 1.38549 A32 1.43070 0.00170 -0.09225 -0.01862 -0.10823 1.32247 D1 -0.01888 -0.00001 -0.00431 0.00141 -0.00291 -0.02179 D2 3.01052 -0.00009 -0.01864 -0.01999 -0.03790 2.97262 D3 -3.04839 0.00009 0.01245 0.02432 0.03586 -3.01253 D4 -0.01899 0.00001 -0.00188 0.00292 0.00086 -0.01813 D5 0.03200 0.00001 0.00252 0.00254 0.00510 0.03710 D6 -3.11863 -0.00001 0.00313 0.00030 0.00347 -3.11515 D7 3.06325 -0.00019 -0.01432 -0.02146 -0.03588 3.02736 D8 -0.08738 -0.00022 -0.01370 -0.02370 -0.03751 -0.12489 D9 2.99209 -0.00028 -0.00652 -0.04223 -0.04788 2.94421 D10 -0.36491 -0.00082 -0.07210 -0.03610 -0.10748 -0.47239 D11 -0.03493 -0.00001 0.01053 -0.01785 -0.00697 -0.04190 D12 2.89126 -0.00055 -0.05505 -0.01171 -0.06657 2.82469 D13 -0.00471 0.00000 0.00364 -0.00472 -0.00117 -0.00588 D14 3.13848 0.00006 0.00293 0.00074 0.00358 -3.14112 D15 -3.03627 0.00016 0.01811 0.01767 0.03600 -3.00027 D16 0.10692 0.00021 0.01741 0.02314 0.04075 0.14766 D17 -2.99254 0.00029 0.00394 0.04235 0.04574 -2.94679 D18 0.32566 0.00084 0.06527 0.03813 0.10248 0.42813 D19 0.03438 0.00004 -0.01068 0.01954 0.00870 0.04308 D20 -2.93061 0.00059 0.05066 0.01533 0.06543 -2.86518 D21 0.01687 0.00002 -0.00101 0.00416 0.00322 0.02008 D22 -3.13269 0.00002 -0.00105 0.00419 0.00316 -3.12952 D23 -3.12640 -0.00004 -0.00028 -0.00156 -0.00177 -3.12817 D24 0.00723 -0.00004 -0.00032 -0.00153 -0.00182 0.00541 D25 -0.00412 -0.00002 -0.00092 -0.00008 -0.00100 -0.00512 D26 3.13118 -0.00003 -0.00137 -0.00094 -0.00234 3.12884 D27 -3.13807 -0.00002 -0.00089 -0.00014 -0.00098 -3.13905 D28 -0.00277 -0.00003 -0.00134 -0.00099 -0.00232 -0.00509 D29 -0.02082 -0.00004 0.00011 -0.00337 -0.00333 -0.02415 D30 3.13022 -0.00001 -0.00052 -0.00102 -0.00160 3.12862 D31 3.12733 -0.00003 0.00058 -0.00246 -0.00190 3.12542 D32 -0.00481 0.00000 -0.00006 -0.00011 -0.00018 -0.00499 D33 1.33155 0.00138 0.03784 0.04254 0.08105 1.41261 D34 -2.00607 0.00095 -0.02113 0.04800 0.02821 -1.97786 D35 -1.25545 -0.00146 -0.03472 -0.04827 -0.08275 -1.33821 D36 2.04668 -0.00097 0.02056 -0.05176 -0.03195 2.01473 D37 -0.32222 0.00007 0.04543 0.04777 0.09365 -0.22857 D38 -2.86382 0.00159 -0.00271 0.04024 0.03672 -2.82710 D39 1.96261 0.00182 0.00428 0.03920 0.04184 2.00445 D40 0.02064 0.00135 -0.00963 -0.01429 -0.02248 -0.00184 D41 2.71170 -0.00147 -0.00425 -0.03104 -0.03471 2.67699 D42 -1.99758 -0.00300 -0.00486 -0.03654 -0.04074 -2.03832 Item Value Threshold Converged? Maximum Force 0.009115 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.239041 0.001800 NO RMS Displacement 0.053853 0.001200 NO Predicted change in Energy=-2.347138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545765 -0.567645 -0.063398 2 6 0 -0.544889 0.899626 -0.064831 3 6 0 -1.832341 1.584852 0.107575 4 6 0 -2.981856 0.893325 0.255844 5 6 0 -2.979295 -0.561667 0.274494 6 6 0 -1.827739 -1.252729 0.138012 7 6 0 0.620976 -1.259190 -0.068011 8 6 0 0.618267 1.593154 -0.049694 9 1 0 -1.814377 2.674081 0.103726 10 1 0 -3.941848 1.393581 0.373089 11 1 0 -3.936800 -1.062161 0.409438 12 1 0 -1.806364 -2.341607 0.161621 13 1 0 0.634308 -2.331202 0.116157 14 1 0 0.623211 2.666250 0.130412 15 8 0 0.555728 0.214349 2.808573 16 8 0 2.864327 0.010874 1.618981 17 16 0 1.455275 0.109656 1.718103 18 1 0 1.595837 1.296402 -0.379717 19 1 0 1.581910 -0.961420 -0.454519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467273 0.000000 3 C 2.513514 1.468601 0.000000 4 C 2.858476 2.457982 1.349658 0.000000 5 C 2.456883 2.859519 2.439448 1.455114 0.000000 6 C 1.467433 2.513858 2.837748 2.439552 1.349917 7 C 1.356297 2.453516 3.760076 4.209346 3.683178 8 C 2.454427 1.354305 2.455663 3.680217 4.206044 9 H 3.485124 2.188309 1.089384 2.134769 3.443292 10 H 3.945922 3.460504 2.134736 1.088847 2.181564 11 H 3.459369 3.946973 3.395076 2.181612 1.088816 12 H 2.187849 3.485425 3.926916 3.443173 2.134641 13 H 2.129541 3.444055 4.628165 4.847033 4.026717 14 H 3.444146 2.126860 2.683222 4.019391 4.839241 15 O 3.173802 3.152366 3.857012 4.414966 4.418161 16 O 3.846273 3.904851 5.178846 6.067513 6.023568 17 S 2.763449 2.793486 3.946951 4.737137 4.711698 18 H 2.856780 2.199840 3.474632 4.639147 4.981189 19 H 2.198872 2.852828 4.296110 4.977213 4.636362 6 7 8 9 10 6 C 0.000000 7 C 2.457374 0.000000 8 C 3.757290 2.852404 0.000000 9 H 3.926982 4.629369 2.666402 0.000000 10 H 3.395243 5.296331 4.584018 2.497672 0.000000 11 H 2.134977 4.586948 5.292460 4.307857 2.456015 12 H 1.089343 2.667646 4.626643 5.016028 4.307741 13 H 2.687984 1.087798 3.927892 5.572169 5.906033 14 H 4.622294 3.930453 1.088116 2.437747 4.745349 15 O 3.868478 3.232694 3.174067 4.357048 5.248843 16 O 5.079906 3.080849 3.214479 5.592758 7.056071 17 S 3.889854 2.400000 2.454884 4.457927 5.708455 18 H 4.299649 2.752920 1.073602 3.709619 5.589465 19 H 3.472990 1.077706 2.760134 5.006323 6.061589 11 12 13 14 15 11 H 0.000000 12 H 2.497429 0.000000 13 H 4.753052 2.441118 0.000000 14 H 5.896829 5.566187 4.997485 0.000000 15 O 5.250536 4.372498 3.706091 3.631655 0.000000 16 O 6.990689 5.428943 3.566061 3.780140 2.605027 17 S 5.670999 4.366877 3.032822 3.122382 1.417488 18 H 6.065942 5.010303 3.785491 1.755766 3.523898 19 H 5.586835 3.710114 1.760660 3.797530 3.617078 16 17 18 19 16 O 0.000000 17 S 1.415984 0.000000 18 H 2.693779 2.414327 0.000000 19 H 2.624757 2.425598 2.259104 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.621606 0.732399 -0.644037 2 6 0 0.653736 -0.734472 -0.656050 3 6 0 1.832393 -1.397817 -0.083746 4 6 0 2.857720 -0.687027 0.431093 5 6 0 2.817077 0.767266 0.458217 6 6 0 1.755405 1.438490 -0.036340 7 6 0 -0.496818 1.402001 -1.018608 8 6 0 -0.436959 -1.449774 -1.020562 9 1 0 1.840749 -2.487034 -0.100867 10 1 0 3.739986 -1.170814 0.847200 11 1 0 3.669135 1.283667 0.897359 12 1 0 1.703466 2.526348 -0.013157 13 1 0 -0.592352 2.470929 -0.840928 14 1 0 -0.475733 -2.525161 -0.859199 15 8 0 -1.326564 -0.109660 1.715750 16 8 0 -3.134510 0.067019 -0.151408 17 16 0 -1.830177 -0.006754 0.394744 18 1 0 -1.263000 -1.166826 -1.645235 19 1 0 -1.275794 1.091680 -1.695622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9854009 0.7054779 0.6567352 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8633332983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011512 -0.003597 -0.001144 Ang= 1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.479989392335E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0001 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 -0.003140445 -0.001455665 -0.000822704 2 6 -0.003444238 0.001199521 -0.000940041 3 6 0.001965470 -0.001299306 -0.000602599 4 6 -0.000483762 -0.000923445 0.000095892 5 6 -0.000432129 0.000917317 0.000176493 6 6 0.001807940 0.001308977 -0.000658908 7 6 -0.001140709 -0.014387945 -0.004339094 8 6 -0.000479890 0.014642445 -0.003088575 9 1 -0.000079391 0.000081290 -0.000123762 10 1 -0.000343082 0.000262109 0.000048936 11 1 -0.000345865 -0.000263847 0.000044730 12 1 -0.000065952 -0.000086441 -0.000168239 13 1 -0.000673494 -0.000343161 0.000630422 14 1 -0.000787265 0.000230766 0.000657396 15 8 0.001093829 -0.000832223 0.003306998 16 8 0.004505546 0.000086108 0.000885784 17 16 -0.000359779 0.001165017 0.014323157 18 1 0.001725587 -0.004484393 -0.005243119 19 1 0.000677626 0.004182876 -0.004182766 ------------------------------------------------------------------- Cartesian Forces: Max 0.014642445 RMS 0.003794618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009122420 RMS 0.002039128 Search for a local minimum. Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.02D-03 DEPred=-2.35D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 2.7168D+00 1.3872D+00 Trust test= 1.29D+00 RLast= 4.62D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01169 0.01271 0.01588 0.01643 0.01760 Eigenvalues --- 0.01783 0.02041 0.02076 0.02131 0.02185 Eigenvalues --- 0.02319 0.02369 0.02377 0.02472 0.03910 Eigenvalues --- 0.04462 0.07559 0.09456 0.10579 0.15279 Eigenvalues --- 0.15768 0.15999 0.16000 0.16004 0.16027 Eigenvalues --- 0.16198 0.17794 0.21996 0.22244 0.22696 Eigenvalues --- 0.24212 0.33597 0.34641 0.34683 0.34736 Eigenvalues --- 0.34895 0.35010 0.35707 0.35809 0.36720 Eigenvalues --- 0.37230 0.37330 0.39104 0.52522 0.53240 Eigenvalues --- 0.54383 0.61028 0.98154 0.985341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.16090240D-03 EMin= 1.16907311D-02 Quartic linear search produced a step of 0.40227. Iteration 1 RMS(Cart)= 0.02267466 RMS(Int)= 0.00105393 Iteration 2 RMS(Cart)= 0.00176740 RMS(Int)= 0.00057110 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00057110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057110 Iteration 1 RMS(Cart)= 0.00009792 RMS(Int)= 0.00003470 Iteration 2 RMS(Cart)= 0.00002788 RMS(Int)= 0.00003813 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00004033 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00004110 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00004134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77274 0.00433 0.00650 0.00504 0.01095 2.78370 R2 2.77305 -0.00146 -0.00325 -0.00339 -0.00675 2.76630 R3 2.56303 0.00374 0.00169 0.00484 0.00641 2.56944 R4 2.77525 -0.00151 -0.00343 -0.00355 -0.00710 2.76815 R5 2.55927 0.00441 0.00169 0.00506 0.00652 2.56578 R6 2.55048 0.00069 -0.00015 0.00241 0.00238 2.55287 R7 2.05864 0.00008 -0.00144 0.00119 -0.00025 2.05839 R8 2.74977 -0.00075 -0.00319 0.00062 -0.00232 2.74744 R9 2.05762 0.00043 0.00030 0.00166 0.00196 2.05959 R10 2.55097 0.00062 -0.00016 0.00240 0.00237 2.55335 R11 2.05756 0.00043 0.00032 0.00167 0.00199 2.05955 R12 2.05856 0.00008 -0.00139 0.00117 -0.00022 2.05834 R13 2.05564 0.00044 0.00381 -0.00150 0.00231 2.05795 R14 4.53534 0.00912 0.00000 0.00000 0.00000 4.53534 R15 2.03657 0.00265 -0.00142 0.00861 0.00728 2.04385 R16 2.05624 0.00033 0.00359 -0.00167 0.00192 2.05816 R17 4.63906 0.00855 0.00000 0.00000 0.00000 4.63906 R18 2.02881 0.00306 -0.00195 0.00848 0.00682 2.03563 R19 2.67866 0.00179 0.00006 0.00265 0.00272 2.68138 R20 2.67582 0.00442 -0.00469 0.00604 0.00134 2.67716 R21 4.56242 0.00307 0.09121 0.00996 0.10197 4.66439 R22 4.58372 0.00296 0.09584 0.00187 0.09807 4.68179 A1 2.05727 -0.00062 -0.00010 -0.00164 -0.00152 2.05575 A2 2.10524 0.00087 -0.00718 0.00078 -0.00823 2.09701 A3 2.11057 -0.00024 0.00542 0.00192 0.00863 2.11920 A4 2.05550 -0.00077 0.00002 -0.00126 -0.00094 2.05456 A5 2.10900 0.00123 -0.00737 0.00030 -0.00899 2.10001 A6 2.10909 -0.00044 0.00569 0.00210 0.00914 2.11824 A7 2.11821 0.00081 -0.00147 0.00343 0.00164 2.11985 A8 2.03941 -0.00034 -0.00012 -0.00075 -0.00071 2.03870 A9 2.12555 -0.00047 0.00158 -0.00270 -0.00096 2.12459 A10 2.10859 -0.00007 0.00148 -0.00198 -0.00046 2.10812 A11 2.12627 -0.00004 0.00045 -0.00050 -0.00008 2.12619 A12 2.04831 0.00011 -0.00193 0.00252 0.00056 2.04887 A13 2.10841 -0.00010 0.00150 -0.00188 -0.00032 2.10809 A14 2.04842 0.00013 -0.00192 0.00246 0.00051 2.04893 A15 2.12632 -0.00003 0.00041 -0.00054 -0.00017 2.12616 A16 2.11779 0.00075 -0.00150 0.00360 0.00180 2.11959 A17 2.04035 -0.00033 0.00001 -0.00107 -0.00092 2.03944 A18 2.12499 -0.00042 0.00148 -0.00253 -0.00090 2.12409 A19 2.10883 0.00150 -0.00014 0.00526 0.00538 2.11421 A20 2.24897 -0.00486 0.00166 -0.03244 -0.03288 2.21609 A21 1.89872 0.00317 -0.00560 0.02135 0.01590 1.91463 A22 2.10688 0.00119 -0.00073 0.00628 0.00577 2.11266 A23 2.26147 -0.00444 0.00219 -0.03473 -0.03426 2.22721 A24 1.89582 0.00306 -0.00469 0.02341 0.01872 1.91454 A25 2.33298 -0.00258 0.00679 -0.01983 -0.01359 2.31939 A26 2.30378 0.00316 0.01865 0.03305 0.05036 2.35414 A27 2.42616 0.00196 -0.00406 0.01163 0.00831 2.43447 A28 1.48623 -0.00097 -0.00783 -0.00865 -0.01630 1.46993 A29 1.42482 -0.00003 -0.00594 0.00382 -0.00224 1.42258 A30 0.97125 -0.00089 -0.02245 -0.02205 -0.04419 0.92705 A31 1.38549 0.00254 -0.04228 -0.00569 -0.04741 1.33808 A32 1.32247 0.00297 -0.04354 -0.00171 -0.04466 1.27782 D1 -0.02179 0.00006 -0.00117 0.00379 0.00262 -0.01916 D2 2.97262 0.00020 -0.01525 0.01268 -0.00243 2.97019 D3 -3.01253 -0.00004 0.01442 -0.00421 0.00993 -3.00260 D4 -0.01813 0.00010 0.00035 0.00468 0.00488 -0.01325 D5 0.03710 -0.00016 0.00205 -0.00841 -0.00624 0.03086 D6 -3.11515 -0.00017 0.00140 -0.00940 -0.00789 -3.12305 D7 3.02736 0.00003 -0.01444 -0.00049 -0.01519 3.01218 D8 -0.12489 0.00003 -0.01509 -0.00148 -0.01684 -0.14173 D9 2.94421 0.00006 -0.01926 0.00332 -0.01610 2.92811 D10 -0.47239 -0.00035 -0.04324 -0.02258 -0.06594 -0.53832 D11 -0.04190 0.00000 -0.00280 -0.00461 -0.00757 -0.04947 D12 2.82469 -0.00041 -0.02678 -0.03051 -0.05741 2.76728 D13 -0.00588 0.00009 -0.00047 0.00289 0.00227 -0.00360 D14 -3.14112 0.00014 0.00144 0.00484 0.00613 -3.13500 D15 -3.00027 -0.00020 0.01448 -0.00585 0.00899 -2.99128 D16 0.14766 -0.00015 0.01639 -0.00390 0.01285 0.16051 D17 -2.94679 -0.00004 0.01840 -0.00161 0.01726 -2.92953 D18 0.42813 0.00060 0.04122 0.02548 0.06667 0.49481 D19 0.04308 0.00008 0.00350 0.00727 0.01110 0.05418 D20 -2.86518 0.00072 0.02632 0.03436 0.06051 -2.80467 D21 0.02008 -0.00012 0.00129 -0.00527 -0.00384 0.01624 D22 -3.12952 -0.00003 0.00127 0.00021 0.00153 -3.12799 D23 -3.12817 -0.00017 -0.00071 -0.00731 -0.00788 -3.13605 D24 0.00541 -0.00007 -0.00073 -0.00183 -0.00251 0.00290 D25 -0.00512 0.00000 -0.00040 0.00059 0.00019 -0.00493 D26 3.12884 0.00009 -0.00094 0.00626 0.00524 3.13408 D27 -3.13905 -0.00009 -0.00039 -0.00464 -0.00495 3.13919 D28 -0.00509 0.00000 -0.00093 0.00103 0.00011 -0.00499 D29 -0.02415 0.00013 -0.00134 0.00637 0.00490 -0.01924 D30 3.12862 0.00013 -0.00064 0.00740 0.00664 3.13526 D31 3.12542 0.00003 -0.00077 0.00043 -0.00038 3.12505 D32 -0.00499 0.00004 -0.00007 0.00146 0.00136 -0.00363 D33 1.41261 0.00078 0.03261 0.01997 0.05208 1.46469 D34 -1.97786 0.00036 0.01135 -0.00440 0.00655 -1.97131 D35 -1.33821 -0.00113 -0.03329 -0.02749 -0.05944 -1.39764 D36 2.01473 -0.00048 -0.01285 -0.00214 -0.01409 2.00064 D37 -0.22857 -0.00034 0.03767 0.03264 0.07102 -0.15755 D38 -2.82710 0.00188 0.01477 0.04011 0.05427 -2.77283 D39 2.00445 0.00126 0.01683 0.02953 0.04495 2.04940 D40 -0.00184 0.00137 -0.00904 0.00542 -0.00308 -0.00492 D41 2.67699 -0.00125 -0.01396 -0.01238 -0.02560 2.65139 D42 -2.03832 -0.00228 -0.01639 -0.02235 -0.03792 -2.07624 Item Value Threshold Converged? Maximum Force 0.004415 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.108069 0.001800 NO RMS Displacement 0.023018 0.001200 NO Predicted change in Energy=-8.769687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546760 -0.570033 -0.065067 2 6 0 -0.545937 0.903032 -0.067902 3 6 0 -1.830540 1.585399 0.105104 4 6 0 -2.981045 0.894125 0.258268 5 6 0 -2.978924 -0.559643 0.276461 6 6 0 -1.826889 -1.251338 0.134898 7 6 0 0.628594 -1.253600 -0.058867 8 6 0 0.626288 1.587880 -0.048826 9 1 0 -1.813688 2.674466 0.094334 10 1 0 -3.941629 1.395645 0.374918 11 1 0 -3.937373 -1.060881 0.410440 12 1 0 -1.807256 -2.340254 0.152091 13 1 0 0.656531 -2.323795 0.140803 14 1 0 0.647794 2.659248 0.145904 15 8 0 0.559536 0.180025 2.852394 16 8 0 2.847209 0.033634 1.626916 17 16 0 1.437316 0.114574 1.739486 18 1 0 1.579635 1.270221 -0.436905 19 1 0 1.565704 -0.940175 -0.498593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473068 0.000000 3 C 2.514545 1.464842 0.000000 4 C 2.859030 2.456872 1.350918 0.000000 5 C 2.456048 2.859620 2.439129 1.453883 0.000000 6 C 1.463862 2.514612 2.836895 2.439325 1.351172 7 C 1.359690 2.455741 3.759540 4.212219 3.688930 8 C 2.456195 1.357753 2.461647 3.686253 4.208945 9 H 3.486731 2.184375 1.089251 2.135231 3.442441 10 H 3.947482 3.459694 2.136704 1.089886 2.181661 11 H 3.458800 3.948114 3.396288 2.181689 1.089870 12 H 2.183961 3.486864 3.926003 3.442421 2.135146 13 H 2.136813 3.449913 4.633421 4.858062 4.043163 14 H 3.449598 2.134245 2.701288 4.036924 4.850916 15 O 3.209058 3.205142 3.903221 4.446925 4.438832 16 O 3.840084 3.891234 5.158025 6.048321 6.009952 17 S 2.767969 2.796714 3.938707 4.724788 4.700870 18 H 2.836609 2.188389 3.467334 4.628662 4.963642 19 H 2.188025 2.835830 4.275213 4.960889 4.625922 6 7 8 9 10 6 C 0.000000 7 C 2.463117 0.000000 8 C 3.756726 2.841498 0.000000 9 H 3.926035 4.627949 2.674818 0.000000 10 H 3.396506 5.300340 4.591556 2.498448 0.000000 11 H 2.136900 4.594067 5.296590 4.308454 2.456786 12 H 1.089229 2.675572 4.625228 5.015056 4.308381 13 H 2.705101 1.089021 3.916385 5.575550 5.918794 14 H 4.627835 3.918249 1.089134 2.462069 4.765705 15 O 3.889551 3.245842 3.225459 4.411499 5.279783 16 O 5.071929 3.069379 3.186892 5.571962 7.036398 17 S 3.885286 2.400000 2.454884 4.452931 5.695282 18 H 4.276636 2.723428 1.077210 3.710628 5.582038 19 H 3.465230 1.081559 2.734200 4.983722 6.045642 11 12 13 14 15 11 H 0.000000 12 H 2.498188 0.000000 13 H 4.771961 2.463867 0.000000 14 H 5.910423 5.569769 4.983053 0.000000 15 O 5.265470 4.386929 3.692052 3.671433 0.000000 16 O 6.979136 5.429042 3.544725 3.731577 2.599361 17 S 5.659977 4.367293 3.018453 3.104547 1.418924 18 H 6.048918 4.985325 3.755372 1.771268 3.612286 19 H 5.578958 3.709510 1.774775 3.770117 3.673736 16 17 18 19 16 O 0.000000 17 S 1.416694 0.000000 18 H 2.719420 2.468289 0.000000 19 H 2.666149 2.477494 2.211301 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.627448 0.724548 -0.661036 2 6 0 0.658622 -0.748163 -0.651989 3 6 0 1.830057 -1.401228 -0.062916 4 6 0 2.852361 -0.684045 0.452374 5 6 0 2.813789 0.769319 0.457035 6 6 0 1.757120 1.434727 -0.059055 7 6 0 -0.499410 1.381422 -1.045047 8 6 0 -0.440672 -1.459272 -1.011666 9 1 0 1.840594 -2.490406 -0.069735 10 1 0 3.732298 -1.163667 0.880773 11 1 0 3.664923 1.292165 0.892945 12 1 0 1.710015 2.522936 -0.058095 13 1 0 -0.613648 2.450876 -0.874209 14 1 0 -0.502117 -2.530695 -0.825953 15 8 0 -1.356156 -0.047928 1.740349 16 8 0 -3.119739 0.045814 -0.166918 17 16 0 -1.822833 -0.003200 0.401111 18 1 0 -1.221123 -1.163521 -1.692701 19 1 0 -1.234337 1.046576 -1.764442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9680946 0.7042842 0.6587187 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5962117263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008798 0.001360 0.000265 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.364553659222E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0001 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 -0.001278041 0.002837177 -0.000334563 2 6 -0.001358821 -0.003034383 -0.000583910 3 6 0.000844087 -0.000880278 0.000101180 4 6 -0.000350874 -0.000421267 -0.000101170 5 6 -0.000309102 0.000402435 -0.000026852 6 6 0.000751962 0.000908231 0.000081233 7 6 -0.002128678 -0.012148113 -0.005974895 8 6 -0.001730930 0.012161632 -0.004411542 9 1 -0.000175068 0.000278164 0.000024522 10 1 0.000190623 0.000075286 0.000024236 11 1 0.000188338 -0.000077804 0.000009258 12 1 -0.000176399 -0.000285528 -0.000051184 13 1 -0.000497368 0.001152271 0.000585952 14 1 -0.000534235 -0.001231568 0.000571061 15 8 0.001051355 -0.000634736 0.001861282 16 8 0.004572254 0.000098263 0.000893450 17 16 -0.000870095 0.001029791 0.009931812 18 1 0.001405933 -0.003425049 -0.001929476 19 1 0.000405060 0.003195474 -0.000670393 ------------------------------------------------------------------- Cartesian Forces: Max 0.012161632 RMS 0.003085273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007034753 RMS 0.001445452 Search for a local minimum. Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.15D-03 DEPred=-8.77D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.7168D+00 7.8967D-01 Trust test= 1.32D+00 RLast= 2.63D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01131 0.01289 0.01550 0.01658 0.01759 Eigenvalues --- 0.01775 0.02041 0.02075 0.02112 0.02189 Eigenvalues --- 0.02275 0.02399 0.02451 0.02489 0.03757 Eigenvalues --- 0.04347 0.07518 0.08466 0.10356 0.11935 Eigenvalues --- 0.15623 0.15830 0.15999 0.16000 0.16006 Eigenvalues --- 0.16052 0.17874 0.21986 0.22011 0.22714 Eigenvalues --- 0.24167 0.33706 0.34641 0.34711 0.34736 Eigenvalues --- 0.34883 0.34918 0.35710 0.35863 0.36254 Eigenvalues --- 0.37230 0.37376 0.40020 0.52495 0.53161 Eigenvalues --- 0.54391 0.60002 0.97504 0.982341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.81271631D-04 EMin= 1.13072965D-02 Quartic linear search produced a step of 0.49005. Iteration 1 RMS(Cart)= 0.01754248 RMS(Int)= 0.00042020 Iteration 2 RMS(Cart)= 0.00057968 RMS(Int)= 0.00026966 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00026966 Iteration 1 RMS(Cart)= 0.00004515 RMS(Int)= 0.00001963 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00002168 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00002311 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00002363 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78370 -0.00002 0.00537 -0.00346 0.00163 2.78533 R2 2.76630 -0.00051 -0.00331 -0.00134 -0.00469 2.76160 R3 2.56944 0.00207 0.00314 0.00294 0.00605 2.57549 R4 2.76815 -0.00052 -0.00348 -0.00147 -0.00501 2.76314 R5 2.56578 0.00253 0.00319 0.00309 0.00615 2.57194 R6 2.55287 -0.00005 0.00117 -0.00056 0.00066 2.55353 R7 2.05839 0.00028 -0.00012 0.00113 0.00101 2.05940 R8 2.74744 -0.00073 -0.00114 -0.00244 -0.00347 2.74397 R9 2.05959 -0.00013 0.00096 -0.00077 0.00019 2.05978 R10 2.55335 -0.00012 0.00116 -0.00065 0.00057 2.55391 R11 2.05955 -0.00013 0.00098 -0.00076 0.00021 2.05977 R12 2.05834 0.00028 -0.00011 0.00116 0.00105 2.05940 R13 2.05795 -0.00104 0.00113 -0.00510 -0.00397 2.05398 R14 4.53534 0.00703 0.00000 0.00000 0.00000 4.53534 R15 2.04385 0.00168 0.00357 0.00504 0.00860 2.05245 R16 2.05816 -0.00112 0.00094 -0.00536 -0.00441 2.05375 R17 4.63906 0.00627 0.00000 0.00000 0.00000 4.63906 R18 2.03563 0.00237 0.00334 0.00615 0.00964 2.04527 R19 2.68138 0.00078 0.00133 0.00135 0.00268 2.68406 R20 2.67716 0.00447 0.00066 0.00628 0.00694 2.68410 R21 4.66439 0.00166 0.04997 -0.01172 0.03857 4.70296 R22 4.68179 0.00143 0.04806 -0.02163 0.02640 4.70818 A1 2.05575 -0.00017 -0.00075 -0.00095 -0.00161 2.05414 A2 2.09701 0.00098 -0.00403 0.00462 -0.00015 2.09686 A3 2.11920 -0.00080 0.00423 -0.00424 0.00059 2.11979 A4 2.05456 -0.00034 -0.00046 -0.00093 -0.00126 2.05330 A5 2.10001 0.00133 -0.00441 0.00447 -0.00074 2.09926 A6 2.11824 -0.00098 0.00448 -0.00431 0.00079 2.11903 A7 2.11985 0.00049 0.00080 0.00236 0.00301 2.12286 A8 2.03870 -0.00006 -0.00035 0.00029 0.00002 2.03872 A9 2.12459 -0.00043 -0.00047 -0.00267 -0.00307 2.12152 A10 2.10812 -0.00019 -0.00023 -0.00144 -0.00165 2.10647 A11 2.12619 -0.00006 -0.00004 -0.00056 -0.00060 2.12559 A12 2.04887 0.00025 0.00028 0.00199 0.00225 2.05112 A13 2.10809 -0.00023 -0.00016 -0.00147 -0.00160 2.10649 A14 2.04893 0.00027 0.00025 0.00203 0.00226 2.05119 A15 2.12616 -0.00005 -0.00008 -0.00056 -0.00066 2.12550 A16 2.11959 0.00044 0.00088 0.00237 0.00312 2.12271 A17 2.03944 -0.00004 -0.00045 0.00022 -0.00017 2.03927 A18 2.12409 -0.00040 -0.00044 -0.00261 -0.00299 2.12110 A19 2.11421 0.00095 0.00264 0.00601 0.00883 2.12303 A20 2.21609 -0.00323 -0.01611 -0.01445 -0.03147 2.18462 A21 1.91463 0.00234 0.00779 0.01706 0.02497 1.93960 A22 2.11266 0.00080 0.00283 0.00680 0.00972 2.12238 A23 2.22721 -0.00303 -0.01679 -0.01803 -0.03530 2.19191 A24 1.91454 0.00223 0.00917 0.01793 0.02703 1.94157 A25 2.31939 -0.00199 -0.00666 -0.01668 -0.02348 2.29591 A26 2.35414 0.00178 0.02468 0.01893 0.04303 2.39716 A27 2.43447 0.00088 0.00407 0.00584 0.01054 2.44501 A28 1.46993 -0.00001 -0.00799 -0.00394 -0.01152 1.45841 A29 1.42258 0.00076 -0.00110 0.00900 0.00763 1.43021 A30 0.92705 -0.00063 -0.02166 -0.00868 -0.03029 0.89677 A31 1.33808 0.00215 -0.02323 0.00468 -0.01839 1.31969 A32 1.27782 0.00272 -0.02188 0.00928 -0.01237 1.26544 D1 -0.01916 0.00007 0.00129 0.00415 0.00543 -0.01373 D2 2.97019 0.00007 -0.00119 -0.00180 -0.00306 2.96713 D3 -3.00260 0.00010 0.00487 0.00854 0.01333 -2.98927 D4 -0.01325 0.00010 0.00239 0.00259 0.00484 -0.00840 D5 0.03086 -0.00007 -0.00306 0.00108 -0.00193 0.02892 D6 -3.12305 -0.00009 -0.00387 -0.00107 -0.00491 -3.12795 D7 3.01218 0.00007 -0.00744 -0.00252 -0.01002 3.00215 D8 -0.14173 0.00005 -0.00825 -0.00467 -0.01299 -0.15472 D9 2.92811 -0.00009 -0.00789 -0.01769 -0.02568 2.90243 D10 -0.53832 0.00063 -0.03231 0.02118 -0.01132 -0.54964 D11 -0.04947 -0.00013 -0.00371 -0.01349 -0.01726 -0.06673 D12 2.76728 0.00059 -0.02813 0.02539 -0.00290 2.76438 D13 -0.00360 -0.00002 0.00111 -0.00690 -0.00585 -0.00945 D14 -3.13500 0.00003 0.00300 -0.00508 -0.00214 -3.13714 D15 -2.99128 -0.00023 0.00441 -0.00170 0.00289 -2.98839 D16 0.16051 -0.00018 0.00630 0.00012 0.00659 0.16711 D17 -2.92953 0.00008 0.00846 0.01829 0.02713 -2.90240 D18 0.49481 -0.00033 0.03267 -0.01703 0.01566 0.51046 D19 0.05418 0.00014 0.00544 0.01246 0.01812 0.07231 D20 -2.80467 -0.00026 0.02965 -0.02286 0.00666 -2.79801 D21 0.01624 -0.00002 -0.00188 0.00438 0.00256 0.01880 D22 -3.12799 -0.00001 0.00075 0.00022 0.00099 -3.12700 D23 -3.13605 -0.00007 -0.00386 0.00249 -0.00130 -3.13735 D24 0.00290 -0.00006 -0.00123 -0.00167 -0.00287 0.00003 D25 -0.00493 0.00002 0.00009 0.00113 0.00122 -0.00371 D26 3.13408 0.00002 0.00257 -0.00268 -0.00015 3.13393 D27 3.13919 0.00001 -0.00242 0.00511 0.00273 -3.14127 D28 -0.00499 0.00001 0.00005 0.00130 0.00136 -0.00363 D29 -0.01924 0.00003 0.00240 -0.00383 -0.00147 -0.02071 D30 3.13526 0.00005 0.00325 -0.00160 0.00162 3.13688 D31 3.12505 0.00003 -0.00018 0.00015 -0.00005 3.12500 D32 -0.00363 0.00005 0.00066 0.00238 0.00304 -0.00060 D33 1.46469 0.00004 0.02552 -0.01836 0.00708 1.47177 D34 -1.97131 0.00061 0.00321 0.01589 0.01888 -1.95242 D35 -1.39764 -0.00042 -0.02913 0.01305 -0.01518 -1.41282 D36 2.00064 -0.00071 -0.00690 -0.01825 -0.02450 1.97614 D37 -0.15755 -0.00035 0.03480 0.01864 0.05389 -0.10365 D38 -2.77283 0.00109 0.02659 0.03164 0.05809 -2.71474 D39 2.04940 0.00011 0.02203 0.01729 0.03869 2.08810 D40 -0.00492 0.00110 -0.00151 0.00883 0.00758 0.00266 D41 2.65139 -0.00039 -0.01255 -0.00082 -0.01290 2.63849 D42 -2.07624 -0.00089 -0.01858 -0.01131 -0.02958 -2.10582 Item Value Threshold Converged? Maximum Force 0.004474 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.065269 0.001800 NO RMS Displacement 0.017578 0.001200 NO Predicted change in Energy=-3.953286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546336 -0.571092 -0.073276 2 6 0 -0.544781 0.902832 -0.077499 3 6 0 -1.826075 1.583165 0.105356 4 6 0 -2.978053 0.894514 0.262299 5 6 0 -2.977361 -0.557454 0.277580 6 6 0 -1.825127 -1.248328 0.130856 7 6 0 0.631509 -1.256650 -0.060518 8 6 0 0.631103 1.587884 -0.058821 9 1 0 -1.809821 2.672786 0.095683 10 1 0 -3.936379 1.399028 0.385388 11 1 0 -3.934695 -1.060209 0.414736 12 1 0 -1.808239 -2.337898 0.144554 13 1 0 0.670051 -2.319829 0.162104 14 1 0 0.666774 2.652223 0.158064 15 8 0 0.555197 0.151925 2.874912 16 8 0 2.829866 0.066084 1.638259 17 16 0 1.414419 0.117816 1.744446 18 1 0 1.569279 1.240083 -0.471444 19 1 0 1.557236 -0.918351 -0.516824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473931 0.000000 3 C 2.512064 1.462192 0.000000 4 C 2.858997 2.456898 1.351268 0.000000 5 C 2.456252 2.859364 2.436672 1.452048 0.000000 6 C 1.461378 2.512009 2.831608 2.436860 1.351473 7 C 1.362890 2.459127 3.759226 4.214339 3.691494 8 C 2.459217 1.361010 2.462661 3.689159 4.211491 9 H 3.485353 2.182443 1.089785 2.134193 3.439577 10 H 3.947675 3.458817 2.136751 1.089988 2.181550 11 H 3.458088 3.948082 3.395501 2.181592 1.089983 12 H 2.182075 3.485393 3.921299 3.439595 2.134133 13 H 2.143148 3.452357 4.633274 4.863199 4.052520 14 H 3.451799 2.140964 2.712925 4.047861 4.857575 15 O 3.229232 3.238911 3.922925 4.456572 4.441657 16 O 3.838500 3.877139 5.131190 6.025901 5.997010 17 S 2.761027 2.788225 3.915950 4.700408 4.679255 18 H 2.813311 2.176736 3.461045 4.619094 4.946121 19 H 2.177691 2.815703 4.253409 4.945944 4.617781 6 7 8 9 10 6 C 0.000000 7 C 2.464092 0.000000 8 C 3.756747 2.844535 0.000000 9 H 3.921302 4.628710 2.675629 0.000000 10 H 3.395684 5.302552 4.592916 2.495724 0.000000 11 H 2.136880 4.595071 5.299356 4.307220 2.459414 12 H 1.089786 2.676475 4.626393 5.010922 4.307157 13 H 2.715696 1.086921 3.914148 5.574978 5.924437 14 H 4.628673 3.915139 1.086798 2.477466 4.776106 15 O 3.893134 3.256786 3.267190 4.435331 5.284623 16 O 5.066449 3.077051 3.167099 5.540859 7.009172 17 S 3.868421 2.400000 2.454884 4.431931 5.667414 18 H 4.251699 2.698508 1.082311 3.713837 5.574199 19 H 3.459589 1.086109 2.710849 4.960695 6.030260 11 12 13 14 15 11 H 0.000000 12 H 2.495457 0.000000 13 H 4.780602 2.478418 0.000000 14 H 5.917902 5.570205 4.972055 0.000000 15 O 5.261261 4.386331 3.671796 3.693941 0.000000 16 O 6.965977 5.433443 3.540680 3.682126 2.590521 17 S 5.636391 4.356112 3.000001 3.082012 1.420345 18 H 6.030787 4.958732 3.725986 1.790233 3.662041 19 H 5.572185 3.712002 1.792256 3.741309 3.695057 16 17 18 19 16 O 0.000000 17 S 1.420366 0.000000 18 H 2.723637 2.488701 0.000000 19 H 2.689439 2.491462 2.158944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.630214 0.716124 -0.679311 2 6 0 0.657682 -0.757309 -0.652628 3 6 0 1.819033 -1.403297 -0.042736 4 6 0 2.841342 -0.684388 0.471054 5 6 0 2.808510 0.767195 0.454527 6 6 0 1.756806 1.427397 -0.078888 7 6 0 -0.498261 1.372581 -1.070563 8 6 0 -0.445290 -1.470787 -1.008648 9 1 0 1.827251 -2.493018 -0.034178 10 1 0 3.714396 -1.163405 0.914216 11 1 0 3.657159 1.295216 0.889328 12 1 0 1.715985 2.516305 -0.094587 13 1 0 -0.628067 2.437459 -0.895686 14 1 0 -0.530739 -2.532588 -0.793227 15 8 0 -1.370014 0.006944 1.754635 16 8 0 -3.109383 0.019677 -0.165060 17 16 0 -1.807851 0.004285 0.403461 18 1 0 -1.200719 -1.151919 -1.715080 19 1 0 -1.214688 1.005326 -1.799596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542391 0.7060735 0.6624299 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5916274618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007492 0.000513 0.000661 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.319099592281E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0001 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 0.000346682 0.002458679 -0.000231357 2 6 0.000387782 -0.002640813 -0.000262075 3 6 -0.000010954 0.000480949 -0.000053063 4 6 -0.000500965 0.000186344 0.000071671 5 6 -0.000495477 -0.000186874 0.000118145 6 6 0.000003466 -0.000477972 -0.000038697 7 6 -0.002439507 -0.006766743 -0.005741379 8 6 -0.002187535 0.006446372 -0.004146958 9 1 -0.000087350 0.000215998 0.000064922 10 1 0.000184453 0.000014379 -0.000027967 11 1 0.000183014 -0.000014655 -0.000042001 12 1 -0.000091147 -0.000217905 0.000018693 13 1 -0.000368727 0.001023857 -0.000321115 14 1 -0.000307936 -0.001094203 -0.000341571 15 8 0.000381687 -0.000432097 0.000792934 16 8 0.002208695 0.000096918 0.000522291 17 16 0.002479167 0.000974494 0.009290574 18 1 0.000604353 -0.000914036 -0.000361614 19 1 -0.000289703 0.000847307 0.000688564 ------------------------------------------------------------------- Cartesian Forces: Max 0.009290574 RMS 0.002167236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006240481 RMS 0.001055295 Search for a local minimum. Step number 9 out of a maximum of 106 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 7 8 9 DE= -4.55D-04 DEPred=-3.95D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.7168D+00 4.6231D-01 Trust test= 1.15D+00 RLast= 1.54D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01190 0.01333 0.01506 0.01688 0.01764 Eigenvalues --- 0.01776 0.02041 0.02074 0.02139 0.02187 Eigenvalues --- 0.02252 0.02397 0.02452 0.02514 0.03620 Eigenvalues --- 0.04049 0.06963 0.07877 0.10252 0.11227 Eigenvalues --- 0.15626 0.15823 0.15998 0.16000 0.16005 Eigenvalues --- 0.16058 0.18042 0.21930 0.22001 0.22776 Eigenvalues --- 0.24122 0.33917 0.34641 0.34711 0.34736 Eigenvalues --- 0.34850 0.34929 0.35702 0.35881 0.36378 Eigenvalues --- 0.37232 0.37387 0.40405 0.52488 0.53160 Eigenvalues --- 0.54374 0.60303 0.96317 0.982131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.17342904D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21911 -0.21911 Iteration 1 RMS(Cart)= 0.01032252 RMS(Int)= 0.00007825 Iteration 2 RMS(Cart)= 0.00008221 RMS(Int)= 0.00002885 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002885 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78533 -0.00098 0.00036 -0.00325 -0.00291 2.78241 R2 2.76160 0.00060 -0.00103 0.00186 0.00083 2.76243 R3 2.57549 0.00037 0.00132 0.00034 0.00167 2.57716 R4 2.76314 0.00064 -0.00110 0.00192 0.00082 2.76396 R5 2.57194 0.00073 0.00135 0.00073 0.00206 2.57400 R6 2.55353 0.00036 0.00014 0.00068 0.00083 2.55436 R7 2.05940 0.00021 0.00022 0.00057 0.00079 2.06019 R8 2.74397 0.00034 -0.00076 0.00132 0.00057 2.74454 R9 2.05978 -0.00016 0.00004 -0.00047 -0.00043 2.05935 R10 2.55391 0.00033 0.00012 0.00066 0.00079 2.55470 R11 2.05977 -0.00016 0.00005 -0.00047 -0.00043 2.05934 R12 2.05940 0.00022 0.00023 0.00057 0.00081 2.06020 R13 2.05398 -0.00108 -0.00087 -0.00294 -0.00381 2.05017 R14 4.53534 0.00624 0.00000 0.00000 0.00000 4.53534 R15 2.05245 0.00027 0.00188 0.00050 0.00238 2.05483 R16 2.05375 -0.00115 -0.00097 -0.00315 -0.00412 2.04963 R17 4.63906 0.00522 0.00000 0.00000 0.00000 4.63906 R18 2.04527 0.00095 0.00211 0.00173 0.00386 2.04913 R19 2.68406 0.00039 0.00059 0.00073 0.00131 2.68538 R20 2.68410 0.00216 0.00152 0.00267 0.00419 2.68829 R21 4.70296 0.00110 0.00845 -0.01638 -0.00788 4.69508 R22 4.70818 0.00095 0.00578 -0.02321 -0.01746 4.69072 A1 2.05414 0.00022 -0.00035 0.00082 0.00046 2.05460 A2 2.09686 0.00038 -0.00003 0.00041 0.00035 2.09720 A3 2.11979 -0.00056 0.00013 -0.00068 -0.00052 2.11927 A4 2.05330 0.00005 -0.00028 0.00054 0.00028 2.05358 A5 2.09926 0.00067 -0.00016 0.00084 0.00062 2.09989 A6 2.11903 -0.00067 0.00017 -0.00078 -0.00057 2.11845 A7 2.12286 -0.00001 0.00066 -0.00057 0.00008 2.12294 A8 2.03872 0.00011 0.00000 0.00082 0.00083 2.03955 A9 2.12152 -0.00010 -0.00067 -0.00024 -0.00091 2.12061 A10 2.10647 -0.00008 -0.00036 -0.00002 -0.00038 2.10609 A11 2.12559 -0.00006 -0.00013 -0.00051 -0.00064 2.12495 A12 2.05112 0.00014 0.00049 0.00053 0.00102 2.05214 A13 2.10649 -0.00012 -0.00035 -0.00007 -0.00042 2.10607 A14 2.05119 0.00016 0.00050 0.00055 0.00105 2.05224 A15 2.12550 -0.00004 -0.00014 -0.00048 -0.00062 2.12487 A16 2.12271 -0.00006 0.00068 -0.00063 0.00004 2.12275 A17 2.03927 0.00013 -0.00004 0.00084 0.00080 2.04007 A18 2.12110 -0.00007 -0.00065 -0.00019 -0.00084 2.12026 A19 2.12303 0.00024 0.00193 -0.00136 0.00059 2.12362 A20 2.18462 -0.00136 -0.00690 -0.00493 -0.01190 2.17272 A21 1.93960 0.00110 0.00547 0.00371 0.00920 1.94880 A22 2.12238 0.00022 0.00213 -0.00061 0.00152 2.12390 A23 2.19191 -0.00123 -0.00774 -0.00522 -0.01296 2.17894 A24 1.94157 0.00094 0.00592 0.00349 0.00940 1.95097 A25 2.29591 -0.00086 -0.00515 -0.00737 -0.01251 2.28340 A26 2.39716 0.00058 0.00943 0.00823 0.01759 2.41475 A27 2.44501 -0.00012 0.00231 -0.00015 0.00225 2.44726 A28 1.45841 0.00047 -0.00252 -0.00099 -0.00342 1.45499 A29 1.43021 0.00094 0.00167 0.00465 0.00624 1.43645 A30 0.89677 -0.00069 -0.00664 -0.00014 -0.00676 0.89000 A31 1.31969 0.00201 -0.00403 0.00721 0.00318 1.32287 A32 1.26544 0.00263 -0.00271 0.01027 0.00758 1.27302 D1 -0.01373 0.00005 0.00119 0.00218 0.00337 -0.01036 D2 2.96713 0.00031 -0.00067 0.00627 0.00559 2.97272 D3 -2.98927 -0.00016 0.00292 -0.00140 0.00150 -2.98777 D4 -0.00840 0.00011 0.00106 0.00269 0.00372 -0.00469 D5 0.02892 -0.00014 -0.00042 -0.00285 -0.00327 0.02565 D6 -3.12795 -0.00010 -0.00107 -0.00150 -0.00257 -3.13053 D7 3.00215 0.00016 -0.00220 0.00090 -0.00129 3.00086 D8 -0.15472 0.00020 -0.00285 0.00225 -0.00059 -0.15531 D9 2.90243 0.00065 -0.00563 0.01147 0.00586 2.90829 D10 -0.54964 0.00072 -0.00248 0.00121 -0.00129 -0.55093 D11 -0.06673 0.00036 -0.00378 0.00760 0.00382 -0.06292 D12 2.76438 0.00042 -0.00064 -0.00267 -0.00333 2.76105 D13 -0.00945 0.00008 -0.00128 -0.00017 -0.00146 -0.01091 D14 -3.13714 0.00008 -0.00047 -0.00148 -0.00196 -3.13910 D15 -2.98839 -0.00032 0.00063 -0.00447 -0.00382 -2.99221 D16 0.16711 -0.00032 0.00144 -0.00578 -0.00432 0.16279 D17 -2.90240 -0.00069 0.00594 -0.01168 -0.00569 -2.90809 D18 0.51046 -0.00049 0.00343 -0.00084 0.00257 0.51303 D19 0.07231 -0.00035 0.00397 -0.00730 -0.00330 0.06900 D20 -2.79801 -0.00014 0.00146 0.00353 0.00495 -2.79306 D21 0.01880 -0.00012 0.00056 -0.00134 -0.00078 0.01803 D22 -3.12700 -0.00003 0.00022 -0.00031 -0.00009 -3.12709 D23 -3.13735 -0.00011 -0.00028 0.00004 -0.00024 -3.13759 D24 0.00003 -0.00002 -0.00063 0.00107 0.00045 0.00048 D25 -0.00371 0.00002 0.00027 0.00075 0.00101 -0.00270 D26 3.13393 0.00009 -0.00003 0.00165 0.00162 3.13555 D27 -3.14127 -0.00006 0.00060 -0.00025 0.00035 -3.14092 D28 -0.00363 0.00000 0.00030 0.00066 0.00096 -0.00267 D29 -0.02071 0.00011 -0.00032 0.00143 0.00111 -0.01961 D30 3.13688 0.00008 0.00035 0.00001 0.00036 3.13724 D31 3.12500 0.00005 -0.00001 0.00049 0.00047 3.12547 D32 -0.00060 0.00001 0.00067 -0.00094 -0.00027 -0.00087 D33 1.47177 0.00060 0.00155 0.00186 0.00348 1.47525 D34 -1.95242 0.00058 0.00414 -0.00810 -0.00395 -1.95638 D35 -1.41282 -0.00092 -0.00333 -0.00316 -0.00639 -1.41921 D36 1.97614 -0.00068 -0.00537 0.00712 0.00183 1.97797 D37 -0.10365 -0.00020 0.01181 0.00212 0.01398 -0.08967 D38 -2.71474 -0.00018 0.01273 0.00683 0.01959 -2.69516 D39 2.08810 -0.00103 0.00848 0.00009 0.00853 2.09662 D40 0.00266 0.00074 0.00166 0.01460 0.01630 0.01895 D41 2.63849 0.00050 -0.00283 0.00668 0.00391 2.64240 D42 -2.10582 0.00044 -0.00648 0.00173 -0.00475 -2.11058 Item Value Threshold Converged? Maximum Force 0.002158 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.055872 0.001800 NO RMS Displacement 0.010339 0.001200 NO Predicted change in Energy=-6.353746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548834 -0.570961 -0.069332 2 6 0 -0.546520 0.901420 -0.073995 3 6 0 -1.828119 1.583024 0.105414 4 6 0 -2.981692 0.895214 0.258053 5 6 0 -2.982141 -0.557076 0.270965 6 6 0 -1.829223 -1.248298 0.127449 7 6 0 0.629130 -1.257961 -0.051586 8 6 0 0.630227 1.587151 -0.055128 9 1 0 -1.811603 2.673072 0.097417 10 1 0 -3.939352 1.401133 0.378527 11 1 0 -3.939725 -1.060249 0.402957 12 1 0 -1.813685 -2.338337 0.139160 13 1 0 0.665861 -2.320234 0.165763 14 1 0 0.666760 2.650451 0.155707 15 8 0 0.584763 0.139072 2.891235 16 8 0 2.842484 0.083623 1.631826 17 16 0 1.424893 0.119702 1.745303 18 1 0 1.563527 1.227719 -0.474150 19 1 0 1.551817 -0.909937 -0.509730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472390 0.000000 3 C 2.511326 1.462624 0.000000 4 C 2.859309 2.457714 1.351707 0.000000 5 C 2.457027 2.859801 2.437048 1.452348 0.000000 6 C 1.461816 2.511414 2.831408 2.437188 1.351889 7 C 1.363775 2.458776 3.759510 4.215456 3.692771 8 C 2.459235 1.362100 2.463586 3.690910 4.213461 9 H 3.485131 2.183705 1.090203 2.134407 3.440078 10 H 3.947828 3.459162 2.136581 1.089762 2.182294 11 H 3.458411 3.948351 3.396219 2.182352 1.089758 12 H 2.183332 3.485280 3.921533 3.440091 2.134374 13 H 2.142594 3.450566 4.632386 4.863359 4.053111 14 H 3.450479 2.141009 2.714103 4.050004 4.859629 15 O 3.248715 3.263980 3.958257 4.497221 4.480317 16 O 3.850124 3.881232 5.137380 6.038788 6.015704 17 S 2.768667 2.794172 3.925893 4.715010 4.696132 18 H 2.803783 2.172301 3.459104 4.615810 4.940020 19 H 2.172922 2.806046 4.244670 4.939713 4.614192 6 7 8 9 10 6 C 0.000000 7 C 2.464882 0.000000 8 C 3.757926 2.845114 0.000000 9 H 3.921525 4.629514 2.676757 0.000000 10 H 3.396347 5.303471 4.593878 2.494829 0.000000 11 H 2.136700 4.595665 5.301230 4.308126 2.461503 12 H 1.090213 2.677862 4.628166 5.011584 4.308061 13 H 2.715872 1.084903 3.913786 5.574549 5.924679 14 H 4.629360 3.914086 1.084616 2.479151 4.777731 15 O 3.923091 3.257893 3.283300 4.468685 5.326736 16 O 5.085471 3.087501 3.162355 5.542579 7.021388 17 S 3.883059 2.400001 2.454884 4.439610 5.682013 18 H 4.243034 2.688915 1.084352 3.715809 5.571249 19 H 3.457154 1.087367 2.700266 4.951684 6.023536 11 12 13 14 15 11 H 0.000000 12 H 2.494623 0.000000 13 H 4.780716 2.479755 0.000000 14 H 5.920316 5.571436 4.970695 0.000000 15 O 5.301028 4.411806 3.671915 3.714413 0.000000 16 O 6.986911 5.456543 3.558870 3.674413 2.585825 17 S 5.654495 4.371504 3.004058 3.083224 1.421040 18 H 6.024111 4.949594 3.715274 1.795850 3.670007 19 H 5.568898 3.713219 1.797261 3.728605 3.688113 16 17 18 19 16 O 0.000000 17 S 1.422583 0.000000 18 H 2.716582 2.484531 0.000000 19 H 2.690584 2.482224 2.137984 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.637682 0.712278 -0.677211 2 6 0 0.662028 -0.759531 -0.643779 3 6 0 1.822720 -1.405716 -0.031810 4 6 0 2.848324 -0.686829 0.476570 5 6 0 2.819821 0.765011 0.450826 6 6 0 1.768410 1.424674 -0.084882 7 6 0 -0.490823 1.370182 -1.069029 8 6 0 -0.442412 -1.473637 -0.998153 9 1 0 1.828292 -2.495793 -0.016254 10 1 0 3.720092 -1.166543 0.920954 11 1 0 3.670573 1.294115 0.879595 12 1 0 1.731374 2.514021 -0.107562 13 1 0 -0.615653 2.435180 -0.904076 14 1 0 -0.528830 -2.533295 -0.783559 15 8 0 -1.402380 0.031127 1.757605 16 8 0 -3.114455 0.006723 -0.180099 17 16 0 -1.814567 0.007849 0.397857 18 1 0 -1.189594 -1.145439 -1.712173 19 1 0 -1.203003 0.990785 -1.797881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9572477 0.7017195 0.6583391 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3137128538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002957 0.001560 0.000491 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.312019878453E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0001 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 0.000067064 0.001221615 0.000205071 2 6 0.000241811 -0.001220279 0.000112641 3 6 -0.000105148 0.000253033 0.000120682 4 6 0.000040317 0.000042722 -0.000033817 5 6 0.000029730 -0.000036814 0.000001233 6 6 -0.000094536 -0.000249448 0.000120347 7 6 -0.002630243 -0.004645600 -0.006600414 8 6 -0.002487164 0.003999957 -0.005083268 9 1 0.000004094 -0.000037446 0.000035033 10 1 0.000080153 -0.000029801 -0.000013182 11 1 0.000079000 0.000031376 -0.000025928 12 1 0.000003615 0.000037069 0.000006172 13 1 0.000006041 0.000400573 0.000030665 14 1 0.000048600 -0.000436147 -0.000005679 15 8 0.000106942 -0.000328870 0.000249413 16 8 0.000697238 0.000062637 0.000201798 17 16 0.003770334 0.000930116 0.009688418 18 1 0.000378436 0.000135451 0.000120532 19 1 -0.000236281 -0.000130144 0.000870285 ------------------------------------------------------------------- Cartesian Forces: Max 0.009688418 RMS 0.002027920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005538374 RMS 0.000871167 Search for a local minimum. Step number 10 out of a maximum of 106 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 7 8 9 10 DE= -7.08D-05 DEPred=-6.35D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 2.7168D+00 1.6081D-01 Trust test= 1.11D+00 RLast= 5.36D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01166 0.01321 0.01444 0.01684 0.01758 Eigenvalues --- 0.01774 0.01977 0.02041 0.02076 0.02188 Eigenvalues --- 0.02240 0.02335 0.02450 0.02559 0.03466 Eigenvalues --- 0.05044 0.06226 0.07861 0.10062 0.11937 Eigenvalues --- 0.15598 0.15791 0.15999 0.16000 0.16006 Eigenvalues --- 0.16066 0.18081 0.21918 0.22000 0.22712 Eigenvalues --- 0.24133 0.33906 0.34641 0.34660 0.34736 Eigenvalues --- 0.34765 0.34901 0.35693 0.35922 0.36444 Eigenvalues --- 0.37226 0.37432 0.38259 0.52488 0.53158 Eigenvalues --- 0.54587 0.60440 0.94594 0.982031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.06924188D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07952 -0.03639 -0.04313 Iteration 1 RMS(Cart)= 0.00378206 RMS(Int)= 0.00001648 Iteration 2 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000881 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78241 -0.00044 -0.00016 -0.00239 -0.00255 2.77986 R2 2.76243 0.00008 -0.00014 0.00046 0.00032 2.76275 R3 2.57716 0.00011 0.00039 -0.00006 0.00034 2.57750 R4 2.76396 0.00010 -0.00015 0.00049 0.00033 2.76429 R5 2.57400 0.00017 0.00043 -0.00018 0.00025 2.57424 R6 2.55436 -0.00009 0.00009 -0.00014 -0.00004 2.55431 R7 2.06019 -0.00004 0.00011 -0.00009 0.00002 2.06020 R8 2.74454 0.00002 -0.00010 0.00025 0.00015 2.74468 R9 2.05935 -0.00009 -0.00003 -0.00027 -0.00030 2.05905 R10 2.55470 -0.00010 0.00009 -0.00012 -0.00003 2.55467 R11 2.05934 -0.00009 -0.00002 -0.00028 -0.00030 2.05904 R12 2.06020 -0.00004 0.00011 -0.00009 0.00002 2.06023 R13 2.05017 -0.00039 -0.00047 -0.00119 -0.00166 2.04851 R14 4.53534 0.00554 0.00000 0.00000 0.00000 4.53534 R15 2.05483 -0.00027 0.00056 -0.00090 -0.00035 2.05448 R16 2.04963 -0.00043 -0.00052 -0.00131 -0.00183 2.04780 R17 4.63906 0.00454 0.00000 0.00000 0.00000 4.63906 R18 2.04913 0.00023 0.00072 0.00003 0.00076 2.04989 R19 2.68538 0.00013 0.00022 0.00023 0.00045 2.68583 R20 2.68829 0.00068 0.00063 0.00099 0.00162 2.68991 R21 4.69508 0.00139 0.00104 -0.00434 -0.00329 4.69179 R22 4.69072 0.00138 -0.00025 -0.00908 -0.00933 4.68139 A1 2.05460 0.00014 -0.00003 0.00056 0.00052 2.05513 A2 2.09720 0.00022 0.00002 0.00083 0.00084 2.09804 A3 2.11927 -0.00032 -0.00002 -0.00119 -0.00120 2.11807 A4 2.05358 0.00002 -0.00003 0.00041 0.00038 2.05396 A5 2.09989 0.00044 0.00002 0.00113 0.00113 2.10102 A6 2.11845 -0.00043 -0.00001 -0.00141 -0.00141 2.11704 A7 2.12294 -0.00008 0.00014 -0.00053 -0.00040 2.12255 A8 2.03955 0.00004 0.00007 0.00025 0.00032 2.03986 A9 2.12061 0.00004 -0.00020 0.00028 0.00008 2.12069 A10 2.10609 0.00003 -0.00010 0.00008 -0.00002 2.10607 A11 2.12495 -0.00003 -0.00008 -0.00012 -0.00020 2.12475 A12 2.05214 0.00000 0.00018 0.00004 0.00021 2.05236 A13 2.10607 0.00001 -0.00010 0.00005 -0.00005 2.10601 A14 2.05224 0.00001 0.00018 0.00004 0.00022 2.05246 A15 2.12487 -0.00001 -0.00008 -0.00009 -0.00017 2.12470 A16 2.12275 -0.00012 0.00014 -0.00058 -0.00044 2.12231 A17 2.04007 0.00006 0.00006 0.00025 0.00031 2.04038 A18 2.12026 0.00006 -0.00020 0.00033 0.00013 2.12040 A19 2.12362 0.00023 0.00043 -0.00014 0.00029 2.12391 A20 2.17272 -0.00057 -0.00230 0.00240 0.00006 2.17277 A21 1.94880 0.00045 0.00181 0.00032 0.00213 1.95092 A22 2.12390 0.00020 0.00054 0.00006 0.00059 2.12450 A23 2.17894 -0.00045 -0.00255 0.00214 -0.00042 2.17852 A24 1.95097 0.00030 0.00191 -0.00024 0.00166 1.95263 A25 2.28340 -0.00024 -0.00201 -0.00274 -0.00476 2.27864 A26 2.41475 0.00011 0.00325 0.00481 0.00805 2.42280 A27 2.44726 -0.00041 0.00063 -0.00283 -0.00217 2.44509 A28 1.45499 0.00040 -0.00077 -0.00064 -0.00138 1.45361 A29 1.43645 0.00066 0.00083 0.00257 0.00337 1.43983 A30 0.89000 -0.00044 -0.00184 0.00111 -0.00073 0.88927 A31 1.32287 0.00161 -0.00054 0.00195 0.00140 1.32427 A32 1.27302 0.00213 0.00007 0.00410 0.00417 1.27719 D1 -0.01036 0.00003 0.00050 0.00138 0.00188 -0.00848 D2 2.97272 0.00025 0.00031 0.00215 0.00246 2.97518 D3 -2.98777 -0.00015 0.00069 0.00020 0.00089 -2.98688 D4 -0.00469 0.00007 0.00050 0.00097 0.00147 -0.00322 D5 0.02565 -0.00009 -0.00034 -0.00052 -0.00087 0.02479 D6 -3.13053 -0.00008 -0.00042 -0.00052 -0.00093 -3.13146 D7 3.00086 0.00015 -0.00053 0.00088 0.00034 3.00121 D8 -0.15531 0.00016 -0.00061 0.00088 0.00027 -0.15504 D9 2.90829 0.00038 -0.00064 -0.00032 -0.00096 2.90734 D10 -0.55093 0.00092 -0.00059 0.01023 0.00964 -0.54129 D11 -0.06292 0.00015 -0.00044 -0.00172 -0.00216 -0.06507 D12 2.76105 0.00069 -0.00039 0.00883 0.00843 2.76948 D13 -0.01091 0.00004 -0.00037 -0.00143 -0.00180 -0.01271 D14 -3.13910 0.00006 -0.00025 -0.00151 -0.00176 -3.14086 D15 -2.99221 -0.00026 -0.00018 -0.00245 -0.00263 -2.99483 D16 0.16279 -0.00024 -0.00006 -0.00254 -0.00259 0.16020 D17 -2.90809 -0.00045 0.00072 0.00003 0.00075 -2.90734 D18 0.51303 -0.00072 0.00088 -0.00906 -0.00819 0.50484 D19 0.06900 -0.00018 0.00052 0.00100 0.00153 0.07053 D20 -2.79306 -0.00045 0.00068 -0.00808 -0.00741 -2.80048 D21 0.01803 -0.00007 0.00005 0.00055 0.00060 0.01862 D22 -3.12709 -0.00001 0.00004 0.00034 0.00038 -3.12671 D23 -3.13759 -0.00009 -0.00008 0.00063 0.00056 -3.13703 D24 0.00048 -0.00003 -0.00009 0.00043 0.00034 0.00082 D25 -0.00270 0.00001 0.00013 0.00039 0.00053 -0.00218 D26 3.13555 0.00006 0.00012 0.00037 0.00049 3.13604 D27 -3.14092 -0.00004 0.00015 0.00059 0.00074 -3.14018 D28 -0.00267 0.00000 0.00014 0.00057 0.00070 -0.00196 D29 -0.01961 0.00007 0.00002 -0.00038 -0.00035 -0.01996 D30 3.13724 0.00006 0.00010 -0.00038 -0.00028 3.13696 D31 3.12547 0.00002 0.00004 -0.00035 -0.00032 3.12515 D32 -0.00087 0.00001 0.00011 -0.00035 -0.00025 -0.00111 D33 1.47525 0.00022 0.00058 -0.00846 -0.00787 1.46738 D34 -1.95638 0.00071 0.00050 0.00105 0.00156 -1.95482 D35 -1.41921 -0.00056 -0.00116 0.00754 0.00641 -1.41281 D36 1.97797 -0.00080 -0.00091 -0.00076 -0.00166 1.97631 D37 -0.08967 -0.00009 0.00344 0.00386 0.00732 -0.08236 D38 -2.69516 -0.00053 0.00406 0.00329 0.00735 -2.68781 D39 2.09662 -0.00109 0.00235 -0.00048 0.00185 2.09847 D40 0.01895 0.00053 0.00162 0.01032 0.01195 0.03090 D41 2.64240 0.00065 -0.00025 0.00415 0.00393 2.64633 D42 -2.11058 0.00067 -0.00165 0.00115 -0.00050 -2.11107 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.017146 0.001800 NO RMS Displacement 0.003781 0.001200 NO Predicted change in Energy=-1.595343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548453 -0.570589 -0.070104 2 6 0 -0.545755 0.900438 -0.075345 3 6 0 -1.826661 1.583037 0.106658 4 6 0 -2.980330 0.895611 0.260101 5 6 0 -2.981337 -0.556764 0.272033 6 6 0 -1.828747 -1.248268 0.127383 7 6 0 0.628928 -1.258974 -0.053687 8 6 0 0.630563 1.587251 -0.060083 9 1 0 -1.809551 2.673095 0.099882 10 1 0 -3.937384 1.401960 0.382141 11 1 0 -3.938784 -1.059795 0.404238 12 1 0 -1.813391 -2.338327 0.138584 13 1 0 0.665153 -2.320160 0.164668 14 1 0 0.667457 2.649573 0.150634 15 8 0 0.579914 0.130297 2.890177 16 8 0 2.838896 0.092697 1.636130 17 16 0 1.419803 0.120923 1.743645 18 1 0 1.564816 1.224881 -0.475476 19 1 0 1.553428 -0.908358 -0.505724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471039 0.000000 3 C 2.510611 1.462801 0.000000 4 C 2.858811 2.457580 1.351684 0.000000 5 C 2.456862 2.859400 2.437083 1.452425 0.000000 6 C 1.461986 2.510797 2.831382 2.437206 1.351874 7 C 1.363954 2.458335 3.759343 4.215144 3.692316 8 C 2.458954 1.362230 2.462879 3.690452 4.213422 9 H 3.484357 2.184078 1.090213 2.134442 3.440161 10 H 3.947192 3.458896 2.136312 1.089604 2.182373 11 H 3.458130 3.947804 3.396201 2.182435 1.089598 12 H 2.183693 3.484576 3.921517 3.440184 2.134449 13 H 2.142185 3.449081 4.631139 4.862081 4.051910 14 H 3.449146 2.140660 2.712943 4.049039 4.858913 15 O 3.244645 3.264135 3.956013 4.492031 4.473169 16 O 3.850366 3.877816 5.131065 6.033367 6.013125 17 S 2.764401 2.789228 3.918806 4.707676 4.689876 18 H 2.802489 2.172529 3.459665 4.616042 4.939690 19 H 2.172961 2.804201 4.243474 4.939206 4.614392 6 7 8 9 10 6 C 0.000000 7 C 2.464359 0.000000 8 C 3.758127 2.846233 0.000000 9 H 3.921506 4.629355 2.675594 0.000000 10 H 3.396316 5.302992 4.593043 2.494620 0.000000 11 H 2.136452 4.594927 5.301074 4.308217 2.461855 12 H 1.090225 2.677105 4.628450 5.011573 4.308180 13 H 2.714752 1.084024 3.914023 5.573235 5.923244 14 H 4.628686 3.914074 1.083647 2.477640 4.776473 15 O 3.916008 3.255582 3.290793 4.467786 5.321030 16 O 5.085410 3.092969 3.160311 5.534128 7.014601 17 S 3.878152 2.400001 2.454884 4.432186 5.673994 18 H 4.242190 2.687625 1.084754 3.716815 5.571452 19 H 3.457669 1.087185 2.697841 4.950070 6.022865 11 12 13 14 15 11 H 0.000000 12 H 2.494496 0.000000 13 H 4.779346 2.478747 0.000000 14 H 5.919560 5.570808 4.969754 0.000000 15 O 5.292906 4.403780 3.666116 3.722837 0.000000 16 O 6.984464 5.458598 3.565423 3.668714 2.583998 17 S 5.648236 4.367800 3.003590 3.081847 1.421280 18 H 6.023559 4.948313 3.713017 1.796390 3.673659 19 H 5.569144 3.714218 1.797677 3.724866 3.682212 16 17 18 19 16 O 0.000000 17 S 1.423440 0.000000 18 H 2.713669 2.482791 0.000000 19 H 2.691111 2.477285 2.133484 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.636784 0.708704 -0.681242 2 6 0 0.659963 -0.761634 -0.642201 3 6 0 1.818734 -1.406905 -0.025224 4 6 0 2.844649 -0.686882 0.480855 5 6 0 2.817958 0.764928 0.448133 6 6 0 1.767659 1.423243 -0.091364 7 6 0 -0.490321 1.367034 -1.076976 8 6 0 -0.443336 -1.477679 -0.996720 9 1 0 1.822619 -2.496905 -0.004030 10 1 0 3.715019 -1.165669 0.928578 11 1 0 3.668867 1.295166 0.874778 12 1 0 1.731685 2.512520 -0.119146 13 1 0 -0.614283 2.431764 -0.915450 14 1 0 -0.530771 -2.535382 -0.777836 15 8 0 -1.398826 0.048639 1.757678 16 8 0 -3.113615 -0.000700 -0.174707 17 16 0 -1.810453 0.009795 0.397865 18 1 0 -1.192459 -1.149059 -1.709121 19 1 0 -1.206456 0.982487 -1.798950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554204 0.7028627 0.6595256 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3794698124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002449 -0.000208 0.000192 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.310178168985E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 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 0.000117357 0.000054205 -0.000013282 2 6 0.000215880 -0.000064631 -0.000046903 3 6 -0.000153649 0.000195135 0.000041173 4 6 0.000082177 0.000022521 -0.000025033 5 6 0.000082957 -0.000019258 -0.000015383 6 6 -0.000144331 -0.000186501 0.000035996 7 6 -0.002717225 -0.003926046 -0.006141121 8 6 -0.002432723 0.003211410 -0.004746526 9 1 0.000013908 -0.000060334 0.000019354 10 1 -0.000005221 -0.000017912 0.000006588 11 1 -0.000004793 0.000018187 0.000001639 12 1 0.000017402 0.000060874 0.000010865 13 1 0.000040068 -0.000026252 -0.000065111 14 1 0.000086993 0.000023959 -0.000081060 15 8 -0.000075900 -0.000255431 0.000155846 16 8 0.000112717 0.000034526 0.000043719 17 16 0.004777249 0.000913247 0.010397225 18 1 0.000208459 0.000360118 -0.000050954 19 1 -0.000221325 -0.000337817 0.000472969 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397225 RMS 0.002017203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005791233 RMS 0.000897124 Search for a local minimum. Step number 11 out of a maximum of 106 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 7 8 9 10 11 DE= -1.84D-05 DEPred=-1.60D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 2.7168D+00 9.3125D-02 Trust test= 1.15D+00 RLast= 3.10D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01056 0.01307 0.01418 0.01608 0.01687 Eigenvalues --- 0.01779 0.01807 0.02040 0.02075 0.02187 Eigenvalues --- 0.02272 0.02304 0.02448 0.02972 0.03297 Eigenvalues --- 0.05098 0.06135 0.07939 0.09672 0.12702 Eigenvalues --- 0.15619 0.15782 0.15999 0.16000 0.16006 Eigenvalues --- 0.16080 0.17630 0.21897 0.22000 0.22541 Eigenvalues --- 0.24139 0.33312 0.34579 0.34641 0.34736 Eigenvalues --- 0.34744 0.34907 0.35693 0.35822 0.36402 Eigenvalues --- 0.37228 0.37737 0.39287 0.52494 0.53172 Eigenvalues --- 0.54603 0.60135 0.94071 0.983921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.33340107D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34526 -0.21807 -0.21187 0.08469 Iteration 1 RMS(Cart)= 0.00313194 RMS(Int)= 0.00002228 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00001741 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001741 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77986 0.00037 -0.00139 0.00004 -0.00135 2.77851 R2 2.76275 0.00008 0.00061 -0.00007 0.00055 2.76330 R3 2.57750 0.00003 -0.00018 0.00003 -0.00015 2.57735 R4 2.76429 0.00011 0.00064 -0.00002 0.00062 2.76492 R5 2.57424 0.00013 -0.00017 -0.00008 -0.00025 2.57400 R6 2.55431 -0.00004 0.00003 -0.00022 -0.00018 2.55413 R7 2.06020 -0.00006 0.00002 -0.00023 -0.00021 2.05999 R8 2.74468 0.00004 0.00042 -0.00027 0.00014 2.74482 R9 2.05905 0.00000 -0.00017 0.00002 -0.00016 2.05890 R10 2.55467 -0.00005 0.00004 -0.00022 -0.00018 2.55449 R11 2.05904 0.00000 -0.00018 0.00002 -0.00016 2.05888 R12 2.06023 -0.00006 0.00002 -0.00023 -0.00021 2.06002 R13 2.04851 0.00001 -0.00072 0.00025 -0.00047 2.04804 R14 4.53534 0.00579 0.00000 0.00000 0.00000 4.53534 R15 2.05448 -0.00017 -0.00054 -0.00036 -0.00090 2.05359 R16 2.04780 0.00001 -0.00078 0.00024 -0.00054 2.04725 R17 4.63906 0.00477 0.00000 0.00000 0.00000 4.63906 R18 2.04989 0.00016 -0.00006 0.00019 0.00012 2.05001 R19 2.68583 0.00017 0.00010 0.00025 0.00035 2.68618 R20 2.68991 0.00011 0.00050 0.00028 0.00078 2.69069 R21 4.69179 0.00137 -0.00540 0.00272 -0.00270 4.68910 R22 4.68139 0.00147 -0.00768 -0.00092 -0.00858 4.67281 A1 2.05513 0.00002 0.00038 0.00006 0.00044 2.05556 A2 2.09804 0.00015 0.00035 -0.00024 0.00012 2.09816 A3 2.11807 -0.00014 -0.00053 -0.00018 -0.00073 2.11734 A4 2.05396 -0.00007 0.00027 0.00003 0.00030 2.05426 A5 2.10102 0.00032 0.00053 -0.00013 0.00042 2.10144 A6 2.11704 -0.00021 -0.00063 -0.00026 -0.00090 2.11614 A7 2.12255 -0.00004 -0.00038 -0.00021 -0.00059 2.12196 A8 2.03986 0.00001 0.00021 0.00004 0.00026 2.04012 A9 2.12069 0.00003 0.00017 0.00017 0.00034 2.12103 A10 2.10607 0.00009 0.00009 0.00016 0.00024 2.10631 A11 2.12475 -0.00002 -0.00010 0.00006 -0.00003 2.12472 A12 2.05236 -0.00006 0.00001 -0.00022 -0.00021 2.05215 A13 2.10601 0.00007 0.00006 0.00016 0.00023 2.10624 A14 2.05246 -0.00006 0.00002 -0.00022 -0.00020 2.05226 A15 2.12470 -0.00002 -0.00008 0.00006 -0.00003 2.12468 A16 2.12231 -0.00007 -0.00041 -0.00022 -0.00062 2.12169 A17 2.04038 0.00002 0.00022 0.00001 0.00023 2.04061 A18 2.12040 0.00005 0.00019 0.00021 0.00040 2.12080 A19 2.12391 0.00025 -0.00057 -0.00019 -0.00078 2.12313 A20 2.17277 -0.00057 0.00117 0.00096 0.00217 2.17494 A21 1.95092 0.00035 -0.00021 -0.00080 -0.00104 1.94989 A22 2.12450 0.00022 -0.00042 0.00005 -0.00038 2.12411 A23 2.17852 -0.00047 0.00119 0.00092 0.00210 2.18062 A24 1.95263 0.00023 -0.00052 -0.00120 -0.00171 1.95092 A25 2.27864 0.00001 -0.00125 -0.00111 -0.00238 2.27626 A26 2.42280 -0.00006 0.00137 0.00477 0.00621 2.42901 A27 2.44509 -0.00047 -0.00136 -0.00345 -0.00489 2.44020 A28 1.45361 0.00033 0.00006 -0.00124 -0.00123 1.45238 A29 1.43983 0.00051 0.00131 0.00099 0.00233 1.44215 A30 0.88927 -0.00037 0.00145 0.00116 0.00263 0.89190 A31 1.32427 0.00174 0.00245 -0.00124 0.00120 1.32547 A32 1.27719 0.00221 0.00345 0.00044 0.00388 1.28107 D1 -0.00848 0.00002 0.00062 0.00093 0.00155 -0.00693 D2 2.97518 0.00027 0.00182 -0.00165 0.00018 2.97535 D3 -2.98688 -0.00017 -0.00063 0.00339 0.00276 -2.98412 D4 -0.00322 0.00008 0.00057 0.00081 0.00139 -0.00183 D5 0.02479 -0.00009 -0.00055 0.00025 -0.00030 0.02449 D6 -3.13146 -0.00007 -0.00023 0.00049 0.00025 -3.13121 D7 3.00121 0.00014 0.00080 -0.00224 -0.00144 2.99977 D8 -0.15504 0.00016 0.00112 -0.00200 -0.00089 -0.15593 D9 2.90734 0.00050 0.00259 -0.00200 0.00058 2.90792 D10 -0.54129 0.00068 0.00412 -0.00226 0.00187 -0.53942 D11 -0.06507 0.00028 0.00120 0.00053 0.00172 -0.06335 D12 2.76948 0.00046 0.00273 0.00026 0.00301 2.77250 D13 -0.01271 0.00006 -0.00031 -0.00157 -0.00188 -0.01458 D14 -3.14086 0.00007 -0.00068 -0.00154 -0.00221 3.14011 D15 -2.99483 -0.00024 -0.00164 0.00102 -0.00062 -2.99545 D16 0.16020 -0.00023 -0.00200 0.00106 -0.00095 0.15925 D17 -2.90734 -0.00057 -0.00276 0.00190 -0.00088 -2.90822 D18 0.50484 -0.00050 -0.00383 0.00319 -0.00064 0.50421 D19 0.07053 -0.00029 -0.00143 -0.00075 -0.00219 0.06834 D20 -2.80048 -0.00023 -0.00249 0.00054 -0.00194 -2.80242 D21 0.01862 -0.00008 -0.00011 0.00100 0.00089 0.01951 D22 -3.12671 -0.00002 0.00003 -0.00007 -0.00004 -3.12675 D23 -3.13703 -0.00009 0.00027 0.00096 0.00123 -3.13580 D24 0.00082 -0.00003 0.00042 -0.00011 0.00031 0.00113 D25 -0.00218 0.00001 0.00021 0.00026 0.00047 -0.00171 D26 3.13604 0.00005 0.00039 -0.00081 -0.00042 3.13561 D27 -3.14018 -0.00004 0.00007 0.00129 0.00135 -3.13882 D28 -0.00196 0.00000 0.00025 0.00021 0.00046 -0.00150 D29 -0.01996 0.00007 0.00014 -0.00088 -0.00074 -0.02070 D30 3.13696 0.00005 -0.00019 -0.00112 -0.00131 3.13564 D31 3.12515 0.00003 -0.00004 0.00024 0.00019 3.12535 D32 -0.00111 0.00001 -0.00038 -0.00001 -0.00038 -0.00150 D33 1.46738 0.00049 -0.00287 0.00177 -0.00113 1.46625 D34 -1.95482 0.00066 -0.00156 0.00159 0.00002 -1.95480 D35 -1.41281 -0.00082 0.00269 -0.00263 0.00000 -1.41281 D36 1.97631 -0.00077 0.00173 -0.00159 0.00011 1.97642 D37 -0.08236 -0.00007 -0.00026 0.00420 0.00391 -0.07845 D38 -2.68781 -0.00068 0.00011 0.00118 0.00127 -2.68654 D39 2.09847 -0.00109 -0.00155 -0.00103 -0.00256 2.09591 D40 0.03090 0.00043 0.00556 0.01114 0.01665 0.04755 D41 2.64633 0.00071 0.00295 0.00442 0.00735 2.65368 D42 -2.11107 0.00076 0.00173 0.00191 0.00365 -2.10742 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.017941 0.001800 NO RMS Displacement 0.003136 0.001200 NO Predicted change in Energy=-6.424464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549258 -0.570394 -0.070664 2 6 0 -0.546250 0.899917 -0.076509 3 6 0 -1.826906 1.583405 0.106557 4 6 0 -2.980576 0.896017 0.259298 5 6 0 -2.982017 -0.556437 0.270526 6 6 0 -1.829756 -1.248420 0.126451 7 6 0 0.627796 -1.259119 -0.051937 8 6 0 0.629805 1.586921 -0.061151 9 1 0 -1.809216 2.673351 0.101435 10 1 0 -3.937437 1.402356 0.382156 11 1 0 -3.939624 -1.059010 0.402614 12 1 0 -1.814378 -2.338361 0.138319 13 1 0 0.662389 -2.320102 0.166437 14 1 0 0.665898 2.649223 0.148327 15 8 0 0.584577 0.120803 2.891240 16 8 0 2.841682 0.100143 1.635223 17 16 0 1.422062 0.122353 1.742687 18 1 0 1.565484 1.226249 -0.474971 19 1 0 1.554289 -0.910366 -0.500182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470325 0.000000 3 C 2.510506 1.463130 0.000000 4 C 2.858416 2.457382 1.351587 0.000000 5 C 2.456608 2.859084 2.437231 1.452499 0.000000 6 C 1.462275 2.510764 2.831897 2.437344 1.351778 7 C 1.363873 2.457727 3.759072 4.214478 3.691679 8 C 2.458513 1.362100 2.462431 3.689835 4.212986 9 H 3.484105 2.184449 1.090101 2.134460 3.440288 10 H 3.946713 3.458752 2.136135 1.089521 2.182238 11 H 3.457935 3.947397 3.396113 2.182302 1.089512 12 H 2.184012 3.484357 3.921915 3.440327 2.134505 13 H 2.141444 3.447949 4.630069 4.860374 4.050067 14 H 3.448260 2.140076 2.711417 4.047569 4.857826 15 O 3.245952 3.270065 3.963447 4.498710 4.477431 16 O 3.854626 3.879142 5.131529 6.035335 6.017388 17 S 2.766630 2.790758 3.920126 4.709800 4.692966 18 H 2.804197 2.173633 3.460353 4.616802 4.941002 19 H 2.173701 2.805153 4.244939 4.940124 4.614903 6 7 8 9 10 6 C 0.000000 7 C 2.464041 0.000000 8 C 3.758164 2.846055 0.000000 9 H 3.921905 4.628916 2.674993 0.000000 10 H 3.396222 5.302192 4.592416 2.494705 0.000000 11 H 2.136278 4.594343 5.300539 4.308116 2.461452 12 H 1.090113 2.676784 4.628354 5.011850 4.308109 13 H 2.713095 1.083775 3.913781 5.572040 5.921286 14 H 4.628217 3.913655 1.083361 2.475675 4.774938 15 O 3.917631 3.250899 3.296689 4.475350 5.327897 16 O 5.090908 3.097643 3.159207 5.532156 7.015866 17 S 3.881438 2.400000 2.454885 4.431981 5.675710 18 H 4.244214 2.689845 1.084816 3.716846 5.572056 19 H 3.458137 1.086711 2.698863 4.951579 6.023807 11 12 13 14 15 11 H 0.000000 12 H 2.494646 0.000000 13 H 4.777516 2.476994 0.000000 14 H 5.918317 5.570266 4.969359 0.000000 15 O 5.296566 4.402391 3.659047 3.731366 0.000000 16 O 6.989210 5.464971 3.572707 3.666429 2.583123 17 S 5.651468 4.370772 3.004539 3.082019 1.421463 18 H 6.024846 4.950357 3.715318 1.795164 3.676352 19 H 5.569579 3.714131 1.796447 3.725652 3.674969 16 17 18 19 16 O 0.000000 17 S 1.423854 0.000000 18 H 2.711035 2.481363 0.000000 19 H 2.690440 2.472743 2.136793 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.638690 0.705261 -0.683962 2 6 0 0.661051 -0.764207 -0.639015 3 6 0 1.818831 -1.408123 -0.017994 4 6 0 2.845240 -0.686386 0.484367 5 6 0 2.819896 0.765347 0.444599 6 6 0 1.770118 1.422241 -0.097397 7 6 0 -0.488494 1.362762 -1.080572 8 6 0 -0.442310 -1.481487 -0.990323 9 1 0 1.821090 -2.497876 0.009457 10 1 0 3.714848 -1.163548 0.935094 11 1 0 3.671182 1.296628 0.868968 12 1 0 1.734433 2.511299 -0.129449 13 1 0 -0.610436 2.428106 -0.923283 14 1 0 -0.529125 -2.538148 -0.767611 15 8 0 -1.403506 0.066712 1.756919 16 8 0 -3.115292 -0.007411 -0.176167 17 16 0 -1.811806 0.011053 0.396496 18 1 0 -1.192992 -1.157400 -1.703254 19 1 0 -1.207857 0.977236 -1.798087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9562629 0.7021752 0.6587740 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3400702338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002563 0.000252 0.000124 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.309248717434E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0001 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 0.000105004 -0.000372489 0.000107276 2 6 0.000102916 0.000380590 0.000083518 3 6 -0.000008422 0.000027662 -0.000036164 4 6 0.000027635 -0.000004918 0.000013361 5 6 0.000033386 0.000009599 0.000019132 6 6 -0.000012605 -0.000023278 -0.000038052 7 6 -0.002657137 -0.004008912 -0.006045209 8 6 -0.002244373 0.003275540 -0.004783890 9 1 0.000015754 -0.000033088 -0.000011726 10 1 -0.000055506 0.000006100 -0.000001986 11 1 -0.000056960 -0.000007674 -0.000003581 12 1 0.000018559 0.000029960 -0.000011445 13 1 0.000050765 -0.000210562 -0.000008641 14 1 0.000081030 0.000221595 -0.000005757 15 8 -0.000093294 -0.000169876 0.000038096 16 8 -0.000175505 0.000019782 -0.000043978 17 16 0.004938189 0.000846816 0.010681801 18 1 0.000085762 0.000254263 -0.000126289 19 1 -0.000155197 -0.000241107 0.000173533 ------------------------------------------------------------------- Cartesian Forces: Max 0.010681801 RMS 0.002044449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005755253 RMS 0.000890603 Search for a local minimum. Step number 12 out of a maximum of 106 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 7 8 9 10 11 12 DE= -9.29D-06 DEPred=-6.42D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.7168D+00 7.5189D-02 Trust test= 1.45D+00 RLast= 2.51D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00814 0.01310 0.01378 0.01661 0.01714 Eigenvalues --- 0.01786 0.01878 0.02040 0.02077 0.02187 Eigenvalues --- 0.02278 0.02292 0.02454 0.03005 0.03110 Eigenvalues --- 0.05331 0.06153 0.07886 0.08712 0.11253 Eigenvalues --- 0.15594 0.15771 0.15999 0.16000 0.16007 Eigenvalues --- 0.16058 0.17864 0.21912 0.22001 0.22868 Eigenvalues --- 0.24133 0.33822 0.34554 0.34641 0.34736 Eigenvalues --- 0.34772 0.34927 0.35694 0.35837 0.36349 Eigenvalues --- 0.37232 0.37813 0.44184 0.52497 0.53178 Eigenvalues --- 0.54702 0.59938 0.95319 0.985041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.82416342D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42931 -0.32782 -0.13820 0.02310 0.01362 Iteration 1 RMS(Cart)= 0.00277209 RMS(Int)= 0.00001756 Iteration 2 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77851 0.00079 -0.00075 0.00038 -0.00037 2.77814 R2 2.76330 -0.00001 0.00030 0.00004 0.00034 2.76364 R3 2.57735 0.00009 -0.00018 -0.00013 -0.00031 2.57704 R4 2.76492 0.00000 0.00034 0.00004 0.00038 2.76530 R5 2.57400 0.00021 -0.00024 -0.00015 -0.00039 2.57360 R6 2.55413 0.00004 -0.00012 0.00015 0.00003 2.55415 R7 2.05999 -0.00003 -0.00013 -0.00005 -0.00018 2.05981 R8 2.74482 0.00003 0.00010 0.00007 0.00017 2.74499 R9 2.05890 0.00005 -0.00008 0.00015 0.00006 2.05896 R10 2.55449 0.00003 -0.00012 0.00015 0.00003 2.55452 R11 2.05888 0.00005 -0.00009 0.00015 0.00007 2.05895 R12 2.06002 -0.00003 -0.00013 -0.00003 -0.00017 2.05985 R13 2.04804 0.00021 -0.00018 0.00040 0.00022 2.04826 R14 4.53534 0.00576 0.00000 0.00000 0.00000 4.53534 R15 2.05359 -0.00008 -0.00062 -0.00038 -0.00100 2.05259 R16 2.04725 0.00022 -0.00021 0.00041 0.00021 2.04746 R17 4.63906 0.00477 0.00000 0.00000 0.00000 4.63906 R18 2.05001 0.00012 -0.00015 0.00002 -0.00013 2.04988 R19 2.68618 0.00009 0.00011 0.00016 0.00027 2.68645 R20 2.69069 -0.00017 0.00025 0.00002 0.00027 2.69097 R21 4.68910 0.00140 -0.00173 0.00370 0.00196 4.69106 R22 4.67281 0.00161 -0.00435 0.00094 -0.00341 4.66940 A1 2.05556 -0.00006 0.00024 -0.00006 0.00019 2.05575 A2 2.09816 0.00021 0.00013 0.00029 0.00042 2.09859 A3 2.11734 -0.00011 -0.00042 0.00007 -0.00035 2.11699 A4 2.05426 -0.00013 0.00017 -0.00003 0.00014 2.05440 A5 2.10144 0.00032 0.00028 0.00023 0.00052 2.10196 A6 2.11614 -0.00015 -0.00052 0.00009 -0.00043 2.11571 A7 2.12196 0.00005 -0.00034 0.00006 -0.00027 2.12168 A8 2.04012 -0.00004 0.00011 -0.00009 0.00002 2.04014 A9 2.12103 -0.00001 0.00023 0.00002 0.00025 2.12128 A10 2.10631 0.00006 0.00014 -0.00002 0.00012 2.10643 A11 2.12472 -0.00001 0.00000 0.00009 0.00009 2.12480 A12 2.05215 -0.00005 -0.00014 -0.00007 -0.00020 2.05194 A13 2.10624 0.00005 0.00013 0.00000 0.00013 2.10637 A14 2.05226 -0.00005 -0.00013 -0.00007 -0.00020 2.05206 A15 2.12468 -0.00001 0.00000 0.00007 0.00007 2.12475 A16 2.12169 0.00003 -0.00036 0.00007 -0.00028 2.12141 A17 2.04061 -0.00003 0.00010 -0.00012 -0.00002 2.04059 A18 2.12080 0.00001 0.00026 0.00004 0.00030 2.12110 A19 2.12313 0.00030 -0.00045 -0.00022 -0.00067 2.12245 A20 2.17494 -0.00066 0.00180 0.00049 0.00231 2.17725 A21 1.94989 0.00038 -0.00091 -0.00054 -0.00145 1.94843 A22 2.12411 0.00027 -0.00029 0.00004 -0.00025 2.12386 A23 2.18062 -0.00059 0.00181 0.00040 0.00221 2.18283 A24 1.95092 0.00030 -0.00128 -0.00076 -0.00204 1.94888 A25 2.27626 0.00012 -0.00073 -0.00035 -0.00111 2.27515 A26 2.42901 -0.00012 0.00225 0.00387 0.00616 2.43517 A27 2.44020 -0.00040 -0.00255 -0.00307 -0.00565 2.43454 A28 1.45238 0.00023 -0.00038 -0.00120 -0.00161 1.45077 A29 1.44215 0.00035 0.00101 0.00057 0.00158 1.44374 A30 0.89190 -0.00030 0.00171 0.00043 0.00216 0.89406 A31 1.32547 0.00173 0.00079 -0.00166 -0.00087 1.32460 A32 1.28107 0.00213 0.00198 -0.00038 0.00159 1.28266 D1 -0.00693 0.00001 0.00066 0.00062 0.00127 -0.00566 D2 2.97535 0.00029 0.00016 0.00266 0.00282 2.97818 D3 -2.98412 -0.00021 0.00104 -0.00145 -0.00041 -2.98452 D4 -0.00183 0.00007 0.00054 0.00060 0.00115 -0.00069 D5 0.02449 -0.00010 -0.00007 -0.00120 -0.00127 0.02322 D6 -3.13121 -0.00009 0.00018 -0.00131 -0.00114 -3.13234 D7 2.99977 0.00016 -0.00040 0.00091 0.00050 3.00027 D8 -0.15593 0.00017 -0.00015 0.00079 0.00064 -0.15529 D9 2.90792 0.00046 0.00029 0.00164 0.00192 2.90984 D10 -0.53942 0.00064 0.00198 0.00043 0.00242 -0.53700 D11 -0.06335 0.00022 0.00062 -0.00048 0.00013 -0.06322 D12 2.77250 0.00041 0.00231 -0.00169 0.00062 2.77312 D13 -0.01458 0.00008 -0.00086 0.00032 -0.00054 -0.01513 D14 3.14011 0.00010 -0.00103 0.00067 -0.00036 3.13976 D15 -2.99545 -0.00024 -0.00043 -0.00176 -0.00220 -2.99765 D16 0.15925 -0.00023 -0.00060 -0.00141 -0.00201 0.15723 D17 -2.90822 -0.00053 -0.00046 -0.00133 -0.00179 -2.91002 D18 0.50421 -0.00049 -0.00141 0.00034 -0.00107 0.50314 D19 0.06834 -0.00024 -0.00091 0.00078 -0.00013 0.06821 D20 -2.80242 -0.00020 -0.00186 0.00244 0.00059 -2.80182 D21 0.01951 -0.00009 0.00043 -0.00072 -0.00028 0.01923 D22 -3.12675 -0.00002 0.00001 0.00039 0.00040 -3.12635 D23 -3.13580 -0.00011 0.00061 -0.00109 -0.00047 -3.13627 D24 0.00113 -0.00003 0.00019 0.00002 0.00021 0.00133 D25 -0.00171 0.00001 0.00020 0.00014 0.00034 -0.00137 D26 3.13561 0.00007 -0.00019 0.00120 0.00101 3.13663 D27 -3.13882 -0.00007 0.00061 -0.00092 -0.00032 -3.13914 D28 -0.00150 0.00000 0.00022 0.00014 0.00036 -0.00114 D29 -0.02070 0.00009 -0.00037 0.00085 0.00047 -0.02023 D30 3.13564 0.00008 -0.00063 0.00096 0.00033 3.13598 D31 3.12535 0.00003 0.00003 -0.00027 -0.00024 3.12511 D32 -0.00150 0.00002 -0.00022 -0.00015 -0.00037 -0.00187 D33 1.46625 0.00039 -0.00151 -0.00115 -0.00268 1.46357 D34 -1.95480 0.00057 0.00006 -0.00223 -0.00218 -1.95698 D35 -1.41281 -0.00073 0.00109 0.00038 0.00145 -1.41135 D36 1.97642 -0.00071 0.00014 0.00181 0.00195 1.97837 D37 -0.07845 -0.00007 0.00117 0.00553 0.00670 -0.07175 D38 -2.68654 -0.00063 -0.00022 0.00213 0.00189 -2.68465 D39 2.09591 -0.00091 -0.00175 0.00046 -0.00128 2.09463 D40 0.04755 0.00030 0.00766 0.00724 0.01486 0.06240 D41 2.65368 0.00063 0.00359 0.00229 0.00589 2.65957 D42 -2.10742 0.00068 0.00209 0.00025 0.00236 -2.10506 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.019154 0.001800 NO RMS Displacement 0.002773 0.001200 NO Predicted change in Energy=-3.614181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549134 -0.570324 -0.069221 2 6 0 -0.545947 0.899786 -0.075742 3 6 0 -1.826587 1.583788 0.107138 4 6 0 -2.980332 0.896452 0.259670 5 6 0 -2.982074 -0.556094 0.270528 6 6 0 -1.829978 -1.248435 0.126700 7 6 0 0.627412 -1.259599 -0.050766 8 6 0 0.629685 1.587151 -0.062639 9 1 0 -1.808589 2.673633 0.101839 10 1 0 -3.937304 1.402772 0.382029 11 1 0 -3.940049 -1.058329 0.401513 12 1 0 -1.814686 -2.338295 0.137963 13 1 0 0.660628 -2.320983 0.166447 14 1 0 0.665269 2.649997 0.144723 15 8 0 0.585194 0.110667 2.891340 16 8 0 2.841884 0.107044 1.635237 17 16 0 1.422007 0.123843 1.742193 18 1 0 1.566060 1.228311 -0.476299 19 1 0 1.555107 -0.912855 -0.496797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470128 0.000000 3 C 2.510615 1.463333 0.000000 4 C 2.858378 2.457385 1.351600 0.000000 5 C 2.456589 2.859057 2.437404 1.452587 0.000000 6 C 1.462457 2.510891 2.832293 2.437527 1.351794 7 C 1.363709 2.457710 3.759241 4.214350 3.691414 8 C 2.458528 1.361893 2.462135 3.689603 4.212992 9 H 3.484070 2.184567 1.090006 2.134540 3.440444 10 H 3.946699 3.458881 2.136225 1.089554 2.182212 11 H 3.458040 3.947394 3.396198 2.182280 1.089547 12 H 2.184094 3.484328 3.922223 3.440514 2.134622 13 H 2.140997 3.447874 4.630010 4.859750 4.049067 14 H 3.448335 2.139833 2.710638 4.047040 4.857773 15 O 3.242741 3.271967 3.967185 4.500680 4.476453 16 O 3.855257 3.877278 5.129374 6.034363 6.018361 17 S 2.765589 2.789232 3.918955 4.709075 4.692978 18 H 2.806217 2.174615 3.460754 4.617517 4.942406 19 H 2.174391 2.806667 4.246624 4.941259 4.615417 6 7 8 9 10 6 C 0.000000 7 C 2.463815 0.000000 8 C 3.758502 2.846776 0.000000 9 H 3.922205 4.629007 2.674449 0.000000 10 H 3.396309 5.302091 4.592289 2.494999 0.000000 11 H 2.136366 4.594210 5.300610 4.308185 2.461179 12 H 1.090026 2.676387 4.628641 5.012062 4.308208 13 H 2.712021 1.083891 3.914965 5.572019 5.920626 14 H 4.628645 3.914664 1.083470 2.474343 4.774470 15 O 3.914518 3.245828 3.302723 4.481106 5.330963 16 O 5.093064 3.100678 3.157106 5.528615 7.014758 17 S 3.881800 2.399999 2.454885 4.430456 5.675202 18 H 4.246288 2.692924 1.084749 3.716377 5.572628 19 H 3.458347 1.086183 2.700912 4.953353 6.025034 11 12 13 14 15 11 H 0.000000 12 H 2.494983 0.000000 13 H 4.776587 2.475539 0.000000 14 H 5.918325 5.570752 4.971030 0.000000 15 O 5.295622 4.397491 3.652897 3.741458 0.000000 16 O 6.991050 5.468561 3.579181 3.664136 2.582723 17 S 5.652132 4.371712 3.006634 3.083183 1.421607 18 H 6.026319 4.952520 3.718928 1.793958 3.681334 19 H 5.569996 3.713530 1.795219 3.727905 3.669850 16 17 18 19 16 O 0.000000 17 S 1.423999 0.000000 18 H 2.709898 2.482400 0.000000 19 H 2.691014 2.470938 2.141293 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.638382 0.701637 -0.686272 2 6 0 0.660289 -0.767424 -0.634705 3 6 0 1.817949 -1.409158 -0.010731 4 6 0 2.844789 -0.685340 0.487776 5 6 0 2.820351 0.766273 0.440520 6 6 0 1.770828 1.421193 -0.104391 7 6 0 -0.488043 1.358098 -1.086178 8 6 0 -0.442196 -1.486485 -0.984318 9 1 0 1.819598 -2.498675 0.021881 10 1 0 3.714538 -1.160545 0.940375 11 1 0 3.672575 1.299005 0.861263 12 1 0 1.735802 2.509993 -0.142409 13 1 0 -0.607924 2.424658 -0.934848 14 1 0 -0.528170 -2.542590 -0.758137 15 8 0 -1.404020 0.086116 1.756083 16 8 0 -3.115301 -0.014061 -0.175739 17 16 0 -1.811435 0.012200 0.396114 18 1 0 -1.193503 -1.167541 -1.698805 19 1 0 -1.209497 0.971295 -1.800097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9561492 0.7022895 0.6587339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3373896987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002835 0.000009 0.000082 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.308819609597E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0001 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 -0.000011271 -0.000476807 -0.000022465 2 6 -0.000070722 0.000490822 -0.000022297 3 6 0.000012606 -0.000132897 -0.000006023 4 6 0.000047358 -0.000005547 -0.000018820 5 6 0.000057191 0.000007103 -0.000019584 6 6 -0.000005442 0.000133508 -0.000004204 7 6 -0.002655946 -0.004248339 -0.005929078 8 6 -0.002133387 0.003532337 -0.004767507 9 1 0.000006089 -0.000005258 -0.000005615 10 1 -0.000032148 0.000008100 0.000012771 11 1 -0.000034180 -0.000010355 0.000014596 12 1 0.000006846 0.000001540 -0.000000630 13 1 0.000041599 -0.000214952 0.000042550 14 1 0.000047165 0.000228239 0.000047054 15 8 -0.000089670 -0.000078314 -0.000033195 16 8 -0.000251098 0.000008705 -0.000090215 17 16 0.005073786 0.000764047 0.010922681 18 1 0.000035581 0.000078619 -0.000110704 19 1 -0.000044358 -0.000080553 -0.000009315 ------------------------------------------------------------------- Cartesian Forces: Max 0.010922681 RMS 0.002079080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005838495 RMS 0.000905318 Search for a local minimum. Step number 13 out of a maximum of 106 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 7 8 9 10 11 12 13 DE= -4.29D-06 DEPred=-3.61D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 2.7168D+00 6.6392D-02 Trust test= 1.19D+00 RLast= 2.21D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00683 0.01320 0.01504 0.01652 0.01766 Eigenvalues --- 0.01818 0.01955 0.02041 0.02082 0.02187 Eigenvalues --- 0.02252 0.02293 0.02448 0.02741 0.03018 Eigenvalues --- 0.05186 0.06180 0.07752 0.08310 0.11085 Eigenvalues --- 0.15601 0.15797 0.15999 0.16000 0.16007 Eigenvalues --- 0.16071 0.18199 0.21932 0.22001 0.23122 Eigenvalues --- 0.24143 0.34130 0.34531 0.34641 0.34720 Eigenvalues --- 0.34737 0.34925 0.35692 0.35874 0.36389 Eigenvalues --- 0.37233 0.37841 0.42171 0.52506 0.53194 Eigenvalues --- 0.54833 0.60428 0.95396 0.981791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.23919151D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27786 -0.15094 -0.29064 0.13226 0.03146 Iteration 1 RMS(Cart)= 0.00144047 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77814 0.00089 0.00024 0.00034 0.00057 2.77871 R2 2.76364 -0.00007 0.00009 -0.00017 -0.00008 2.76356 R3 2.57704 0.00021 -0.00021 0.00006 -0.00015 2.57688 R4 2.76530 -0.00008 0.00010 -0.00022 -0.00012 2.76518 R5 2.57360 0.00033 -0.00025 0.00008 -0.00017 2.57344 R6 2.55415 -0.00003 -0.00004 -0.00003 -0.00006 2.55409 R7 2.05981 -0.00001 -0.00010 0.00004 -0.00006 2.05975 R8 2.74499 -0.00003 0.00002 -0.00008 -0.00006 2.74494 R9 2.05896 0.00003 0.00006 0.00004 0.00010 2.05906 R10 2.55452 -0.00004 -0.00003 -0.00003 -0.00007 2.55446 R11 2.05895 0.00004 0.00006 0.00005 0.00011 2.05906 R12 2.05985 0.00000 -0.00010 0.00006 -0.00004 2.05981 R13 2.04826 0.00022 0.00039 0.00026 0.00065 2.04891 R14 4.53534 0.00584 0.00000 0.00000 0.00000 4.53534 R15 2.05259 0.00008 -0.00041 0.00003 -0.00038 2.05221 R16 2.04746 0.00023 0.00042 0.00026 0.00068 2.04814 R17 4.63906 0.00487 0.00000 0.00000 0.00000 4.63906 R18 2.04988 0.00018 -0.00027 0.00022 -0.00004 2.04983 R19 2.68645 0.00003 0.00000 0.00009 0.00009 2.68654 R20 2.69097 -0.00024 -0.00022 -0.00001 -0.00023 2.69074 R21 4.69106 0.00133 0.00099 0.00222 0.00320 4.69426 R22 4.66940 0.00164 0.00004 0.00084 0.00088 4.67028 A1 2.05575 -0.00011 0.00001 -0.00014 -0.00014 2.05561 A2 2.09859 0.00022 -0.00002 -0.00020 -0.00022 2.09837 A3 2.11699 -0.00009 0.00002 0.00021 0.00023 2.11722 A4 2.05440 -0.00015 0.00000 -0.00008 -0.00008 2.05432 A5 2.10196 0.00030 -0.00001 -0.00029 -0.00030 2.10166 A6 2.11571 -0.00011 0.00002 0.00025 0.00027 2.11598 A7 2.12168 0.00009 -0.00009 0.00017 0.00008 2.12176 A8 2.04014 -0.00005 -0.00004 -0.00006 -0.00010 2.04003 A9 2.12128 -0.00004 0.00013 -0.00010 0.00002 2.12131 A10 2.10643 0.00006 0.00008 -0.00007 0.00001 2.10644 A11 2.12480 -0.00002 0.00007 0.00000 0.00007 2.12488 A12 2.05194 -0.00004 -0.00015 0.00007 -0.00008 2.05186 A13 2.10637 0.00005 0.00009 -0.00006 0.00003 2.10640 A14 2.05206 -0.00003 -0.00015 0.00007 -0.00008 2.05198 A15 2.12475 -0.00002 0.00006 -0.00001 0.00005 2.12480 A16 2.12141 0.00007 -0.00009 0.00018 0.00009 2.12150 A17 2.04059 -0.00004 -0.00005 -0.00007 -0.00012 2.04047 A18 2.12110 -0.00003 0.00014 -0.00011 0.00003 2.12113 A19 2.12245 0.00032 -0.00035 0.00019 -0.00016 2.12229 A20 2.17725 -0.00073 0.00128 -0.00030 0.00099 2.17824 A21 1.94843 0.00044 -0.00117 0.00025 -0.00093 1.94750 A22 2.12386 0.00028 -0.00026 0.00025 -0.00001 2.12385 A23 2.18283 -0.00071 0.00136 -0.00043 0.00093 2.18375 A24 1.94888 0.00040 -0.00135 0.00021 -0.00114 1.94774 A25 2.27515 0.00017 0.00056 -0.00004 0.00051 2.27566 A26 2.43517 -0.00017 0.00063 0.00246 0.00310 2.43827 A27 2.43454 -0.00031 -0.00191 -0.00151 -0.00342 2.43112 A28 1.45077 0.00020 -0.00027 -0.00094 -0.00121 1.44956 A29 1.44374 0.00026 -0.00001 0.00023 0.00021 1.44395 A30 0.89406 -0.00033 0.00126 -0.00066 0.00061 0.89466 A31 1.32460 0.00181 -0.00042 -0.00102 -0.00143 1.32317 A32 1.28266 0.00214 0.00001 -0.00038 -0.00036 1.28230 D1 -0.00566 0.00001 0.00014 0.00018 0.00032 -0.00534 D2 2.97818 0.00025 0.00023 -0.00064 -0.00041 2.97777 D3 -2.98452 -0.00018 0.00004 0.00109 0.00113 -2.98339 D4 -0.00069 0.00006 0.00014 0.00027 0.00041 -0.00028 D5 0.02322 -0.00008 -0.00015 0.00009 -0.00006 0.02316 D6 -3.13234 -0.00007 -0.00005 0.00014 0.00009 -3.13225 D7 3.00027 0.00014 -0.00006 -0.00087 -0.00093 2.99935 D8 -0.15529 0.00015 0.00004 -0.00082 -0.00078 -0.15607 D9 2.90984 0.00041 0.00058 -0.00142 -0.00085 2.90900 D10 -0.53700 0.00059 -0.00063 -0.00078 -0.00141 -0.53841 D11 -0.06322 0.00022 0.00049 -0.00045 0.00004 -0.06318 D12 2.77312 0.00039 -0.00072 0.00019 -0.00053 2.77259 D13 -0.01513 0.00007 -0.00005 -0.00037 -0.00042 -0.01554 D14 3.13976 0.00008 -0.00003 -0.00032 -0.00035 3.13940 D15 -2.99765 -0.00021 -0.00014 0.00051 0.00037 -2.99728 D16 0.15723 -0.00020 -0.00012 0.00055 0.00043 0.15766 D17 -2.91002 -0.00049 -0.00055 0.00149 0.00093 -2.90908 D18 0.50314 -0.00046 0.00088 0.00130 0.00218 0.50532 D19 0.06821 -0.00024 -0.00046 0.00061 0.00015 0.06836 D20 -2.80182 -0.00021 0.00098 0.00042 0.00140 -2.80043 D21 0.01923 -0.00008 -0.00004 0.00029 0.00025 0.01947 D22 -3.12635 -0.00003 0.00005 -0.00016 -0.00012 -3.12647 D23 -3.13627 -0.00009 -0.00006 0.00024 0.00018 -3.13610 D24 0.00133 -0.00004 0.00003 -0.00021 -0.00019 0.00115 D25 -0.00137 0.00001 0.00003 0.00000 0.00003 -0.00134 D26 3.13663 0.00004 0.00010 -0.00039 -0.00029 3.13633 D27 -3.13914 -0.00004 -0.00005 0.00043 0.00038 -3.13876 D28 -0.00114 -0.00001 0.00001 0.00004 0.00006 -0.00109 D29 -0.02023 0.00007 0.00006 -0.00019 -0.00013 -0.02036 D30 3.13598 0.00006 -0.00004 -0.00024 -0.00028 3.13570 D31 3.12511 0.00003 0.00000 0.00021 0.00021 3.12532 D32 -0.00187 0.00002 -0.00010 0.00016 0.00006 -0.00181 D33 1.46357 0.00045 0.00029 0.00066 0.00094 1.46451 D34 -1.95698 0.00061 -0.00073 0.00125 0.00051 -1.95647 D35 -1.41135 -0.00078 -0.00044 -0.00116 -0.00160 -1.41295 D36 1.97837 -0.00075 0.00077 -0.00135 -0.00058 1.97779 D37 -0.07175 -0.00009 0.00072 0.00415 0.00487 -0.06688 D38 -2.68465 -0.00062 -0.00113 0.00188 0.00074 -2.68391 D39 2.09463 -0.00082 -0.00125 0.00079 -0.00046 2.09417 D40 0.06240 0.00019 0.00377 0.00326 0.00702 0.06943 D41 2.65957 0.00060 0.00180 0.00108 0.00289 2.66246 D42 -2.10506 0.00068 0.00135 -0.00024 0.00111 -2.10395 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010972 0.001800 NO RMS Displacement 0.001441 0.001200 NO Predicted change in Energy=-1.211977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549240 -0.570402 -0.069566 2 6 0 -0.546045 0.900010 -0.076426 3 6 0 -1.826608 1.583935 0.106791 4 6 0 -2.980339 0.896668 0.259441 5 6 0 -2.982141 -0.555848 0.270405 6 6 0 -1.830128 -1.248265 0.126602 7 6 0 0.627371 -1.259376 -0.050071 8 6 0 0.629713 1.586977 -0.063075 9 1 0 -1.808526 2.673747 0.101572 10 1 0 -3.937326 1.402985 0.382168 11 1 0 -3.940184 -1.057980 0.401778 12 1 0 -1.814846 -2.338098 0.138203 13 1 0 0.660577 -2.320882 0.168262 14 1 0 0.665635 2.650045 0.144969 15 8 0 0.585273 0.104861 2.891546 16 8 0 2.841832 0.110231 1.634719 17 16 0 1.422107 0.124558 1.742446 18 1 0 1.566105 1.229423 -0.477748 19 1 0 1.555335 -0.914060 -0.496162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470431 0.000000 3 C 2.510764 1.463271 0.000000 4 C 2.858458 2.457357 1.351568 0.000000 5 C 2.456582 2.859087 2.437355 1.452558 0.000000 6 C 1.462414 2.511011 2.832272 2.437492 1.351759 7 C 1.363628 2.457753 3.759128 4.214249 3.691373 8 C 2.458507 1.361804 2.462189 3.689583 4.212885 9 H 3.484191 2.184418 1.089974 2.134498 3.440372 10 H 3.946827 3.458913 2.136284 1.089607 2.182178 11 H 3.458092 3.947479 3.396166 2.182249 1.089607 12 H 2.183959 3.484432 3.922177 3.440463 2.134589 13 H 2.141121 3.448182 4.630061 4.859754 4.049095 14 H 3.448656 2.140048 2.710963 4.047291 4.857958 15 O 3.242112 3.274294 3.969848 4.502059 4.475864 16 O 3.855804 3.876787 5.128421 6.033867 6.018611 17 S 2.766328 2.789847 3.919094 4.709245 4.693320 18 H 2.807252 2.175029 3.460905 4.617828 4.943022 19 H 2.174701 2.807637 4.247478 4.941863 4.615694 6 7 8 9 10 6 C 0.000000 7 C 2.463867 0.000000 8 C 3.758377 2.846384 0.000000 9 H 3.922151 4.628828 2.674544 0.000000 10 H 3.396281 5.302025 4.592379 2.495067 0.000000 11 H 2.136415 4.594267 5.300552 4.308118 2.461046 12 H 1.090002 2.676474 4.628455 5.011983 4.308149 13 H 2.712168 1.084235 3.914822 5.572004 5.920613 14 H 4.628822 3.914471 1.083830 2.474655 4.774796 15 O 3.912803 3.242843 3.305818 4.484797 5.332543 16 O 5.093834 3.101319 3.155432 5.527023 7.014064 17 S 3.882348 2.400000 2.454886 4.430329 5.675232 18 H 4.247185 2.694114 1.084725 3.716156 5.572911 19 H 3.458452 1.085982 2.701763 4.954311 6.025736 11 12 13 14 15 11 H 0.000000 12 H 2.495043 0.000000 13 H 4.776657 2.475665 0.000000 14 H 5.918528 5.570853 4.970984 0.000000 15 O 5.294423 4.394260 3.647763 3.745411 0.000000 16 O 6.991467 5.469783 3.580319 3.661399 2.582964 17 S 5.652429 4.372200 3.006353 3.082575 1.421657 18 H 6.027023 4.953527 3.720480 1.793542 3.684944 19 H 5.570255 3.713277 1.794771 3.729002 3.668213 16 17 18 19 16 O 0.000000 17 S 1.423879 0.000000 18 H 2.709721 2.484094 0.000000 19 H 2.691636 2.471405 2.143588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.638652 0.699570 -0.688567 2 6 0 0.660562 -0.769644 -0.632903 3 6 0 1.817958 -1.409499 -0.006659 4 6 0 2.844773 -0.684326 0.489839 5 6 0 2.820460 0.767116 0.438351 6 6 0 1.771080 1.420552 -0.108528 7 6 0 -0.488109 1.354645 -1.089527 8 6 0 -0.442164 -1.489270 -0.980243 9 1 0 1.819421 -2.498880 0.029265 10 1 0 3.714355 -1.158218 0.944258 11 1 0 3.672637 1.300960 0.857933 12 1 0 1.736030 2.509220 -0.149489 13 1 0 -0.608287 2.421823 -0.940347 14 1 0 -0.528766 -2.544893 -0.750360 15 8 0 -1.404367 0.097255 1.755728 16 8 0 -3.115053 -0.017599 -0.176127 17 16 0 -1.811651 0.012778 0.396282 18 1 0 -1.193071 -1.173736 -1.696626 19 1 0 -1.209809 0.967169 -1.802528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559884 0.7022458 0.6586810 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3302697576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001699 0.000021 0.000006 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.308652145316E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0001 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 0.000003398 -0.000200031 0.000012223 2 6 -0.000050100 0.000208466 0.000008143 3 6 0.000039905 -0.000100528 -0.000014529 4 6 -0.000007495 -0.000002235 0.000007438 5 6 0.000000053 0.000002782 0.000002280 6 6 0.000025716 0.000099550 -0.000015074 7 6 -0.002614813 -0.004539956 -0.005873473 8 6 -0.002076944 0.003853494 -0.004762697 9 1 -0.000001585 0.000017269 -0.000009106 10 1 -0.000007418 0.000004073 -0.000002157 11 1 -0.000008644 -0.000005649 0.000001336 12 1 -0.000000965 -0.000018753 -0.000004715 13 1 0.000002120 -0.000079427 0.000011971 14 1 0.000000280 0.000083214 0.000019595 15 8 -0.000028305 -0.000026637 -0.000079157 16 8 -0.000159235 0.000005880 -0.000068457 17 16 0.004886412 0.000709491 0.010844231 18 1 0.000010066 -0.000035155 -0.000045507 19 1 -0.000012445 0.000024150 -0.000032346 ------------------------------------------------------------------- Cartesian Forces: Max 0.010844231 RMS 0.002077182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005811407 RMS 0.000900053 Search for a local minimum. Step number 14 out of a maximum of 106 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 7 8 9 10 11 12 13 14 DE= -1.67D-06 DEPred=-1.21D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 2.7168D+00 3.6123D-02 Trust test= 1.38D+00 RLast= 1.20D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00647 0.01307 0.01401 0.01658 0.01697 Eigenvalues --- 0.01771 0.02038 0.02041 0.02121 0.02187 Eigenvalues --- 0.02242 0.02285 0.02439 0.02756 0.03019 Eigenvalues --- 0.05353 0.06146 0.07385 0.08254 0.11356 Eigenvalues --- 0.15605 0.15814 0.15999 0.16000 0.16008 Eigenvalues --- 0.16098 0.18479 0.21923 0.22001 0.22586 Eigenvalues --- 0.24138 0.33436 0.34435 0.34641 0.34736 Eigenvalues --- 0.34764 0.34932 0.35687 0.35855 0.36485 Eigenvalues --- 0.36689 0.37239 0.37903 0.52499 0.53181 Eigenvalues --- 0.54864 0.60165 0.94138 0.982781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.67656785D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36413 -0.26861 -0.28163 0.18603 0.00008 Iteration 1 RMS(Cart)= 0.00057886 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77871 0.00072 0.00042 0.00008 0.00050 2.77921 R2 2.76356 -0.00005 -0.00010 -0.00006 -0.00016 2.76340 R3 2.57688 0.00024 -0.00006 0.00001 -0.00005 2.57683 R4 2.76518 -0.00005 -0.00012 -0.00008 -0.00020 2.76498 R5 2.57344 0.00036 -0.00005 0.00002 -0.00003 2.57341 R6 2.55409 0.00001 0.00001 -0.00002 -0.00001 2.55409 R7 2.05975 0.00002 0.00000 0.00006 0.00006 2.05981 R8 2.74494 -0.00002 -0.00003 -0.00006 -0.00009 2.74485 R9 2.05906 0.00001 0.00007 -0.00003 0.00004 2.05910 R10 2.55446 -0.00001 0.00001 -0.00003 -0.00002 2.55444 R11 2.05906 0.00001 0.00008 -0.00003 0.00005 2.05911 R12 2.05981 0.00002 0.00001 0.00006 0.00007 2.05987 R13 2.04891 0.00008 0.00034 -0.00002 0.00032 2.04923 R14 4.53534 0.00581 0.00000 0.00000 0.00000 4.53534 R15 2.05221 0.00013 -0.00007 0.00007 0.00000 2.05221 R16 2.04814 0.00009 0.00037 -0.00003 0.00034 2.04848 R17 4.63906 0.00485 0.00000 0.00000 0.00000 4.63906 R18 2.04983 0.00019 -0.00005 0.00013 0.00008 2.04992 R19 2.68654 -0.00005 0.00000 -0.00004 -0.00004 2.68650 R20 2.69074 -0.00015 -0.00020 -0.00003 -0.00023 2.69051 R21 4.69426 0.00128 0.00186 -0.00035 0.00150 4.69576 R22 4.67028 0.00163 0.00159 -0.00064 0.00095 4.67123 A1 2.05561 -0.00009 -0.00011 -0.00007 -0.00018 2.05543 A2 2.09837 0.00027 -0.00006 0.00010 0.00004 2.09840 A3 2.11722 -0.00015 0.00019 -0.00001 0.00018 2.11740 A4 2.05432 -0.00013 -0.00007 -0.00005 -0.00012 2.05420 A5 2.10166 0.00034 -0.00014 0.00005 -0.00009 2.10157 A6 2.11598 -0.00017 0.00023 0.00000 0.00023 2.11620 A7 2.12176 0.00008 0.00011 0.00010 0.00022 2.12198 A8 2.04003 -0.00004 -0.00008 -0.00002 -0.00011 2.03993 A9 2.12131 -0.00004 -0.00003 -0.00008 -0.00012 2.12119 A10 2.10644 0.00004 -0.00003 -0.00005 -0.00008 2.10636 A11 2.12488 -0.00002 0.00004 0.00000 0.00004 2.12491 A12 2.05186 -0.00002 -0.00001 0.00005 0.00004 2.05191 A13 2.10640 0.00003 -0.00002 -0.00004 -0.00006 2.10634 A14 2.05198 -0.00002 -0.00001 0.00005 0.00004 2.05202 A15 2.12480 -0.00002 0.00003 -0.00001 0.00002 2.12482 A16 2.12150 0.00007 0.00012 0.00011 0.00023 2.12173 A17 2.04047 -0.00003 -0.00009 -0.00003 -0.00011 2.04036 A18 2.12113 -0.00003 -0.00003 -0.00008 -0.00012 2.12101 A19 2.12229 0.00031 0.00002 0.00003 0.00006 2.12235 A20 2.17824 -0.00077 0.00018 -0.00031 -0.00014 2.17810 A21 1.94750 0.00049 -0.00028 0.00024 -0.00004 1.94746 A22 2.12385 0.00028 0.00004 0.00002 0.00007 2.12392 A23 2.18375 -0.00078 0.00016 -0.00031 -0.00015 2.18360 A24 1.94774 0.00048 -0.00029 0.00025 -0.00005 1.94769 A25 2.27566 0.00014 0.00052 0.00024 0.00077 2.27643 A26 2.43827 -0.00019 0.00056 0.00048 0.00103 2.43930 A27 2.43112 -0.00025 -0.00088 -0.00057 -0.00144 2.42968 A28 1.44956 0.00022 -0.00037 -0.00034 -0.00070 1.44886 A29 1.44395 0.00026 -0.00021 0.00002 -0.00019 1.44376 A30 0.89466 -0.00033 -0.00006 -0.00002 -0.00009 0.89458 A31 1.32317 0.00182 -0.00083 0.00015 -0.00068 1.32249 A32 1.28230 0.00213 -0.00070 0.00028 -0.00042 1.28188 D1 -0.00534 0.00001 -0.00005 0.00006 0.00001 -0.00533 D2 2.97777 0.00026 0.00009 0.00010 0.00018 2.97795 D3 -2.98339 -0.00019 -0.00014 -0.00004 -0.00018 -2.98357 D4 -0.00028 0.00006 0.00000 -0.00001 -0.00001 -0.00029 D5 0.02316 -0.00009 -0.00009 -0.00006 -0.00015 0.02301 D6 -3.13225 -0.00008 -0.00012 -0.00010 -0.00022 -3.13247 D7 2.99935 0.00016 -0.00002 0.00005 0.00003 2.99938 D8 -0.15607 0.00016 -0.00006 0.00002 -0.00004 -0.15611 D9 2.90900 0.00042 -0.00023 0.00027 0.00004 2.90903 D10 -0.53841 0.00060 -0.00063 0.00014 -0.00049 -0.53891 D11 -0.06318 0.00021 -0.00030 0.00016 -0.00013 -0.06331 D12 2.77259 0.00039 -0.00069 0.00003 -0.00066 2.77193 D13 -0.01554 0.00008 0.00015 -0.00003 0.00012 -0.01543 D14 3.13940 0.00009 0.00025 0.00010 0.00035 3.13975 D15 -2.99728 -0.00022 0.00004 -0.00007 -0.00003 -2.99731 D16 0.15766 -0.00021 0.00014 0.00006 0.00020 0.15787 D17 -2.90908 -0.00050 0.00033 -0.00009 0.00024 -2.90884 D18 0.50532 -0.00049 0.00081 0.00007 0.00088 0.50620 D19 0.06836 -0.00024 0.00045 -0.00006 0.00039 0.06875 D20 -2.80043 -0.00023 0.00093 0.00010 0.00103 -2.79940 D21 0.01947 -0.00009 -0.00010 -0.00001 -0.00011 0.01936 D22 -3.12647 -0.00002 0.00000 0.00011 0.00012 -3.12635 D23 -3.13610 -0.00010 -0.00021 -0.00014 -0.00035 -3.13645 D24 0.00115 -0.00003 -0.00011 -0.00002 -0.00012 0.00102 D25 -0.00134 0.00001 -0.00004 0.00001 -0.00003 -0.00137 D26 3.13633 0.00006 0.00007 0.00004 0.00011 3.13645 D27 -3.13876 -0.00006 -0.00014 -0.00011 -0.00025 -3.13901 D28 -0.00109 -0.00001 -0.00003 -0.00007 -0.00010 -0.00119 D29 -0.02036 0.00008 0.00014 0.00003 0.00016 -0.02019 D30 3.13570 0.00007 0.00017 0.00006 0.00024 3.13593 D31 3.12532 0.00003 0.00002 -0.00001 0.00001 3.12533 D32 -0.00181 0.00002 0.00006 0.00003 0.00008 -0.00173 D33 1.46451 0.00041 0.00030 -0.00007 0.00023 1.46475 D34 -1.95647 0.00058 -0.00003 -0.00021 -0.00023 -1.95670 D35 -1.41295 -0.00074 -0.00044 -0.00007 -0.00051 -1.41347 D36 1.97779 -0.00072 -0.00004 0.00009 0.00005 1.97784 D37 -0.06688 -0.00012 0.00169 0.00114 0.00283 -0.06405 D38 -2.68391 -0.00059 0.00021 0.00043 0.00065 -2.68326 D39 2.09417 -0.00078 0.00019 0.00015 0.00033 2.09450 D40 0.06943 0.00015 0.00088 0.00071 0.00160 0.07103 D41 2.66246 0.00058 0.00025 0.00034 0.00058 2.66304 D42 -2.10395 0.00068 -0.00005 -0.00010 -0.00016 -2.10411 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004338 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-3.055051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549117 -0.570468 -0.069239 2 6 0 -0.545965 0.900208 -0.076252 3 6 0 -1.826558 1.583911 0.106718 4 6 0 -2.980335 0.896742 0.259431 5 6 0 -2.982116 -0.555726 0.270565 6 6 0 -1.830062 -1.248071 0.126822 7 6 0 0.627468 -1.259435 -0.049731 8 6 0 0.629822 1.587099 -0.063019 9 1 0 -1.808569 2.673753 0.101055 10 1 0 -3.937356 1.403111 0.381872 11 1 0 -3.940173 -1.057908 0.401869 12 1 0 -1.814855 -2.337942 0.138340 13 1 0 0.660739 -2.321092 0.168707 14 1 0 0.665916 2.650320 0.145160 15 8 0 0.584912 0.102565 2.891474 16 8 0 2.841587 0.111314 1.634198 17 16 0 1.422032 0.124770 1.742654 18 1 0 1.565961 1.229617 -0.478444 19 1 0 1.555232 -0.914240 -0.496327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470696 0.000000 3 C 2.510810 1.463163 0.000000 4 C 2.858592 2.457408 1.351564 0.000000 5 C 2.456658 2.859171 2.437255 1.452512 0.000000 6 C 1.462329 2.511026 2.832056 2.437403 1.351751 7 C 1.363601 2.457988 3.759167 4.214370 3.691462 8 C 2.458665 1.361789 2.462240 3.689689 4.212965 9 H 3.484278 2.184278 1.090005 2.134453 3.440274 10 H 3.946983 3.458948 2.136321 1.089629 2.182181 11 H 3.458150 3.947591 3.396130 2.182255 1.089634 12 H 2.183837 3.484501 3.921998 3.440376 2.134543 13 H 2.141274 3.448611 4.630285 4.860052 4.049356 14 H 3.449021 2.140226 2.711297 4.047621 4.858250 15 O 3.241113 3.274525 3.970445 4.502149 4.475064 16 O 3.855308 3.876016 5.127701 6.033378 6.018302 17 S 2.766178 2.789756 3.919020 4.709217 4.693255 18 H 2.807367 2.174970 3.460797 4.617799 4.943022 19 H 2.174597 2.807796 4.247462 4.941882 4.615646 6 7 8 9 10 6 C 0.000000 7 C 2.463890 0.000000 8 C 3.758359 2.846566 0.000000 9 H 3.921968 4.628929 2.674601 0.000000 10 H 3.396248 5.302173 4.592483 2.495020 0.000000 11 H 2.136441 4.594334 5.300665 4.308077 2.461102 12 H 1.090038 2.676469 4.628492 5.011838 4.308108 13 H 2.712420 1.084407 3.915177 5.572301 5.920946 14 H 4.629006 3.914798 1.084011 2.474989 4.775110 15 O 3.911473 3.241534 3.306794 4.486223 5.332956 16 O 5.093567 3.101112 3.154424 5.526352 7.013638 17 S 3.882232 2.400000 2.454885 4.430456 5.675290 18 H 4.247147 2.694428 1.084770 3.716019 5.572857 19 H 3.458320 1.085981 2.702007 4.954364 6.025768 11 12 13 14 15 11 H 0.000000 12 H 2.494978 0.000000 13 H 4.776860 2.475838 0.000000 14 H 5.918861 5.571088 4.971471 0.000000 15 O 5.293508 4.392574 3.646001 3.746979 0.000000 16 O 6.991280 5.469817 3.580553 3.660236 2.583293 17 S 5.652405 4.372209 3.006513 3.082548 1.421636 18 H 6.027042 4.953565 3.720990 1.793700 3.686332 19 H 5.570178 3.713114 1.794887 3.729408 3.667780 16 17 18 19 16 O 0.000000 17 S 1.423756 0.000000 18 H 2.709442 2.484890 0.000000 19 H 2.691767 2.471907 2.143959 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.638376 0.698777 -0.689251 2 6 0 0.660398 -0.770636 -0.631911 3 6 0 1.817938 -1.409501 -0.005176 4 6 0 2.844795 -0.683806 0.490462 5 6 0 2.820392 0.767529 0.437357 6 6 0 1.770921 1.420215 -0.110222 7 6 0 -0.488391 1.353344 -1.090933 8 6 0 -0.442328 -1.490626 -0.978438 9 1 0 1.819650 -2.498881 0.031694 10 1 0 3.714533 -1.157195 0.945160 11 1 0 3.672621 1.301941 0.856179 12 1 0 1.735956 2.508869 -0.152568 13 1 0 -0.608670 2.420856 -0.942981 14 1 0 -0.529113 -2.546121 -0.747184 15 8 0 -1.403958 0.101658 1.755567 16 8 0 -3.114649 -0.018968 -0.176372 17 16 0 -1.811635 0.013012 0.396527 18 1 0 -1.192784 -1.176067 -1.695790 19 1 0 -1.209769 0.965100 -1.803839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559306 0.7023233 0.6587285 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3333411208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000691 -0.000026 -0.000009 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.308612439329E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0001 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 0.000005471 -0.000004082 -0.000007553 2 6 -0.000011837 0.000005894 -0.000002072 3 6 0.000015874 -0.000021302 -0.000004031 4 6 -0.000021589 0.000009234 0.000001536 5 6 -0.000018560 -0.000008654 0.000002457 6 6 0.000011212 0.000020194 -0.000001418 7 6 -0.002604632 -0.004607855 -0.005891646 8 6 -0.002079963 0.003935216 -0.004786459 9 1 -0.000003138 0.000013456 0.000000095 10 1 0.000005210 0.000000644 0.000000186 11 1 0.000004487 -0.000001153 0.000000990 12 1 -0.000002850 -0.000013548 0.000000763 13 1 -0.000006287 0.000009782 0.000002841 14 1 -0.000009309 -0.000009282 0.000004060 15 8 0.000004193 -0.000007621 -0.000070111 16 8 -0.000073343 0.000004683 -0.000039502 17 16 0.004783469 0.000687045 0.010781500 18 1 0.000004077 -0.000042936 0.000009372 19 1 -0.000002485 0.000030285 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.010781500 RMS 0.002073486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005805823 RMS 0.000898678 Search for a local minimum. Step number 15 out of a maximum of 106 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 7 8 9 10 11 12 13 14 15 DE= -3.97D-07 DEPred=-3.06D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.93D-03 DXMaxT set to 1.62D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00632 0.01283 0.01407 0.01655 0.01688 Eigenvalues --- 0.01773 0.02040 0.02048 0.02143 0.02187 Eigenvalues --- 0.02279 0.02293 0.02450 0.02922 0.03074 Eigenvalues --- 0.05371 0.06099 0.06845 0.08278 0.11381 Eigenvalues --- 0.14559 0.15603 0.15934 0.15999 0.16000 Eigenvalues --- 0.16009 0.16266 0.21906 0.21999 0.22395 Eigenvalues --- 0.24139 0.33096 0.34442 0.34641 0.34736 Eigenvalues --- 0.34777 0.34919 0.35676 0.35779 0.36523 Eigenvalues --- 0.37230 0.37764 0.39175 0.52490 0.53169 Eigenvalues --- 0.55030 0.59950 0.91676 0.987461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.49139020D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52900 -0.63207 0.02992 0.14027 -0.06712 Iteration 1 RMS(Cart)= 0.00026093 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77921 0.00058 0.00014 -0.00002 0.00012 2.77934 R2 2.76340 0.00000 -0.00006 0.00005 -0.00002 2.76339 R3 2.57683 0.00025 0.00000 -0.00001 0.00000 2.57683 R4 2.76498 0.00000 -0.00008 0.00004 -0.00004 2.76494 R5 2.57341 0.00035 0.00001 0.00000 0.00001 2.57342 R6 2.55409 0.00002 -0.00001 0.00005 0.00004 2.55412 R7 2.05981 0.00001 0.00004 0.00002 0.00006 2.05987 R8 2.74485 0.00001 -0.00004 0.00008 0.00003 2.74488 R9 2.05910 0.00000 0.00000 0.00000 -0.00001 2.05909 R10 2.55444 0.00001 -0.00002 0.00005 0.00003 2.55447 R11 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R12 2.05987 0.00001 0.00004 0.00002 0.00006 2.05994 R13 2.04923 -0.00001 0.00006 -0.00004 0.00002 2.04925 R14 4.53534 0.00581 0.00000 0.00000 0.00000 4.53534 R15 2.05221 0.00013 0.00005 -0.00003 0.00002 2.05223 R16 2.04848 -0.00001 0.00006 -0.00003 0.00003 2.04851 R17 4.63906 0.00485 0.00000 0.00000 0.00000 4.63906 R18 2.04992 0.00018 0.00007 -0.00002 0.00005 2.04997 R19 2.68650 -0.00006 -0.00003 -0.00005 -0.00008 2.68642 R20 2.69051 -0.00007 -0.00007 -0.00007 -0.00014 2.69037 R21 4.69576 0.00126 0.00014 -0.00021 -0.00007 4.69569 R22 4.67123 0.00162 0.00008 -0.00016 -0.00008 4.67115 A1 2.05543 -0.00006 -0.00007 0.00001 -0.00006 2.05537 A2 2.09840 0.00026 0.00002 -0.00006 -0.00004 2.09836 A3 2.11740 -0.00017 0.00005 0.00005 0.00010 2.11749 A4 2.05420 -0.00010 -0.00004 0.00002 -0.00003 2.05418 A5 2.10157 0.00034 -0.00003 -0.00007 -0.00009 2.10148 A6 2.11620 -0.00020 0.00006 0.00006 0.00012 2.11633 A7 2.12198 0.00005 0.00009 0.00000 0.00008 2.12206 A8 2.03993 -0.00002 -0.00003 0.00002 -0.00001 2.03992 A9 2.12119 -0.00003 -0.00006 -0.00001 -0.00007 2.12112 A10 2.10636 0.00004 -0.00004 -0.00001 -0.00005 2.10631 A11 2.12491 -0.00002 0.00000 0.00000 0.00000 2.12491 A12 2.05191 -0.00002 0.00003 0.00001 0.00005 2.05195 A13 2.10634 0.00003 -0.00003 -0.00001 -0.00004 2.10630 A14 2.05202 -0.00001 0.00003 0.00001 0.00004 2.05206 A15 2.12482 -0.00002 0.00000 -0.00001 -0.00001 2.12482 A16 2.12173 0.00004 0.00009 0.00000 0.00009 2.12181 A17 2.04036 -0.00001 -0.00003 0.00001 -0.00002 2.04034 A18 2.12101 -0.00002 -0.00006 -0.00001 -0.00007 2.12095 A19 2.12235 0.00029 0.00004 0.00001 0.00005 2.12240 A20 2.17810 -0.00075 -0.00020 0.00000 -0.00020 2.17790 A21 1.94746 0.00049 0.00011 0.00006 0.00017 1.94763 A22 2.12392 0.00026 0.00003 0.00000 0.00003 2.12395 A23 2.18360 -0.00077 -0.00020 -0.00002 -0.00022 2.18338 A24 1.94769 0.00049 0.00013 0.00006 0.00019 1.94788 A25 2.27643 0.00010 0.00028 0.00029 0.00057 2.27700 A26 2.43930 -0.00018 0.00019 0.00013 0.00032 2.43962 A27 2.42968 -0.00022 -0.00032 -0.00024 -0.00056 2.42912 A28 1.44886 0.00025 -0.00021 -0.00021 -0.00042 1.44844 A29 1.44376 0.00029 -0.00008 -0.00008 -0.00016 1.44360 A30 0.89458 -0.00037 -0.00009 -0.00018 -0.00027 0.89431 A31 1.32249 0.00183 -0.00007 0.00010 0.00003 1.32251 A32 1.28188 0.00213 -0.00004 0.00007 0.00003 1.28191 D1 -0.00533 0.00001 -0.00002 -0.00012 -0.00013 -0.00546 D2 2.97795 0.00025 -0.00006 -0.00004 -0.00009 2.97786 D3 -2.98357 -0.00019 0.00000 -0.00009 -0.00009 -2.98367 D4 -0.00029 0.00006 -0.00004 -0.00001 -0.00005 -0.00034 D5 0.02301 -0.00008 0.00000 0.00002 0.00002 0.02304 D6 -3.13247 -0.00007 -0.00003 0.00009 0.00007 -3.13241 D7 2.99938 0.00015 -0.00002 -0.00001 -0.00003 2.99935 D8 -0.15611 0.00016 -0.00005 0.00006 0.00001 -0.15610 D9 2.90903 0.00042 0.00000 -0.00006 -0.00005 2.90898 D10 -0.53891 0.00062 -0.00017 0.00024 0.00007 -0.53883 D11 -0.06331 0.00021 0.00003 -0.00003 0.00000 -0.06331 D12 2.77193 0.00041 -0.00014 0.00027 0.00013 2.77207 D13 -0.01543 0.00008 0.00002 0.00012 0.00014 -0.01528 D14 3.13975 0.00008 0.00010 0.00001 0.00011 3.13986 D15 -2.99731 -0.00022 0.00007 0.00006 0.00012 -2.99719 D16 0.15787 -0.00021 0.00015 -0.00006 0.00009 0.15795 D17 -2.90884 -0.00051 0.00010 -0.00003 0.00008 -2.90876 D18 0.50620 -0.00051 0.00028 -0.00025 0.00003 0.50623 D19 0.06875 -0.00024 0.00005 0.00005 0.00011 0.06885 D20 -2.79940 -0.00025 0.00023 -0.00017 0.00006 -2.79934 D21 0.01936 -0.00008 0.00000 -0.00004 -0.00004 0.01933 D22 -3.12635 -0.00002 0.00004 -0.00011 -0.00007 -3.12643 D23 -3.13645 -0.00009 -0.00009 0.00009 0.00000 -3.13644 D24 0.00102 -0.00003 -0.00004 0.00001 -0.00003 0.00099 D25 -0.00137 0.00001 -0.00001 -0.00006 -0.00008 -0.00145 D26 3.13645 0.00005 -0.00001 -0.00006 -0.00007 3.13637 D27 -3.13901 -0.00005 -0.00006 0.00001 -0.00004 -3.13905 D28 -0.00119 0.00000 -0.00006 0.00002 -0.00004 -0.00123 D29 -0.02019 0.00008 0.00002 0.00007 0.00008 -0.02011 D30 3.13593 0.00007 0.00004 0.00000 0.00004 3.13597 D31 3.12533 0.00003 0.00001 0.00006 0.00008 3.12541 D32 -0.00173 0.00002 0.00004 -0.00001 0.00003 -0.00169 D33 1.46475 0.00042 0.00015 -0.00010 0.00005 1.46479 D34 -1.95670 0.00060 -0.00001 0.00017 0.00016 -1.95655 D35 -1.41347 -0.00075 -0.00021 0.00010 -0.00011 -1.41358 D36 1.97784 -0.00074 -0.00005 -0.00009 -0.00014 1.97770 D37 -0.06405 -0.00015 0.00077 0.00064 0.00141 -0.06264 D38 -2.68326 -0.00059 0.00022 0.00017 0.00038 -2.68287 D39 2.09450 -0.00079 0.00014 0.00009 0.00024 2.09474 D40 0.07103 0.00015 0.00015 0.00000 0.00015 0.07118 D41 2.66304 0.00058 0.00007 0.00010 0.00018 2.66321 D42 -2.10411 0.00071 -0.00013 -0.00008 -0.00021 -2.10432 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001754 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-5.570421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4707 -DE/DX = 0.0006 ! ! R2 R(1,6) 1.4623 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3636 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.4632 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3618 -DE/DX = 0.0004 ! ! R6 R(3,4) 1.3516 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4525 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3518 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,17) 2.4 -DE/DX = 0.0058 ! ! R15 R(7,19) 1.086 -DE/DX = 0.0001 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,17) 2.4549 -DE/DX = 0.0048 ! ! R18 R(8,18) 1.0848 -DE/DX = 0.0002 ! ! R19 R(15,17) 1.4216 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.4238 -DE/DX = -0.0001 ! ! R21 R(17,18) 2.4849 -DE/DX = 0.0013 ! ! R22 R(17,19) 2.4719 -DE/DX = 0.0016 ! ! A1 A(2,1,6) 117.7674 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 120.2297 -DE/DX = 0.0003 ! ! A3 A(6,1,7) 121.3179 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 117.6972 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 120.4111 -DE/DX = 0.0003 ! ! A6 A(3,2,8) 121.2496 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 121.5805 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 116.8794 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.5354 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6854 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.7486 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.5656 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6844 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.5718 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.7435 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.566 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.904 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.5251 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.6017 -DE/DX = 0.0003 ! ! A20 A(1,7,19) 124.796 -DE/DX = -0.0008 ! ! A21 A(13,7,19) 111.5813 -DE/DX = 0.0005 ! ! A22 A(2,8,14) 121.6914 -DE/DX = 0.0003 ! ! A23 A(2,8,18) 125.1112 -DE/DX = -0.0008 ! ! A24 A(14,8,18) 111.5947 -DE/DX = 0.0005 ! ! A25 A(15,17,16) 130.4298 -DE/DX = 0.0001 ! ! A26 A(15,17,18) 139.7615 -DE/DX = -0.0002 ! ! A27 A(15,17,19) 139.2106 -DE/DX = -0.0002 ! ! A28 A(16,17,18) 83.0134 -DE/DX = 0.0003 ! ! A29 A(16,17,19) 82.7212 -DE/DX = 0.0003 ! ! A30 A(18,17,19) 51.2555 -DE/DX = -0.0004 ! ! A31 A(8,18,17) 75.7729 -DE/DX = 0.0018 ! ! A32 A(7,19,17) 73.4462 -DE/DX = 0.0021 ! ! D1 D(6,1,2,3) -0.3055 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.6242 -DE/DX = 0.0002 ! ! D3 D(7,1,2,3) -170.9462 -DE/DX = -0.0002 ! ! D4 D(7,1,2,8) -0.0165 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 1.3185 -DE/DX = -0.0001 ! ! D6 D(2,1,6,12) -179.4776 -DE/DX = -0.0001 ! ! D7 D(7,1,6,5) 171.8519 -DE/DX = 0.0002 ! ! D8 D(7,1,6,12) -8.9442 -DE/DX = 0.0002 ! ! D9 D(2,1,7,13) 166.6752 -DE/DX = 0.0004 ! ! D10 D(2,1,7,19) -30.877 -DE/DX = 0.0006 ! ! D11 D(6,1,7,13) -3.6276 -DE/DX = 0.0002 ! ! D12 D(6,1,7,19) 158.8201 -DE/DX = 0.0004 ! ! D13 D(1,2,3,4) -0.8839 -DE/DX = 0.0001 ! ! D14 D(1,2,3,9) 179.8945 -DE/DX = 0.0001 ! ! D15 D(8,2,3,4) -171.7333 -DE/DX = -0.0002 ! ! D16 D(8,2,3,9) 9.0451 -DE/DX = -0.0002 ! ! D17 D(1,2,8,14) -166.6643 -DE/DX = -0.0005 ! ! D18 D(1,2,8,18) 29.0031 -DE/DX = -0.0005 ! ! D19 D(3,2,8,14) 3.9389 -DE/DX = -0.0002 ! ! D20 D(3,2,8,18) -160.3937 -DE/DX = -0.0002 ! ! D21 D(2,3,4,5) 1.1095 -DE/DX = -0.0001 ! ! D22 D(2,3,4,10) -179.1268 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.7051 -DE/DX = -0.0001 ! ! D24 D(9,3,4,10) 0.0586 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0787 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.7052 -DE/DX = 0.0001 ! ! D27 D(10,4,5,6) -179.852 -DE/DX = -0.0001 ! ! D28 D(10,4,5,11) -0.0681 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -1.1571 -DE/DX = 0.0001 ! ! D30 D(4,5,6,12) 179.6758 -DE/DX = 0.0001 ! ! D31 D(11,5,6,1) 179.0682 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0989 -DE/DX = 0.0 ! ! D33 D(1,7,19,17) 83.9238 -DE/DX = 0.0004 ! ! D34 D(13,7,19,17) -112.1109 -DE/DX = 0.0006 ! ! D35 D(2,8,18,17) -80.9858 -DE/DX = -0.0007 ! ! D36 D(14,8,18,17) 113.322 -DE/DX = -0.0007 ! ! D37 D(15,17,18,8) -3.6698 -DE/DX = -0.0001 ! ! D38 D(16,17,18,8) -153.7393 -DE/DX = -0.0006 ! ! D39 D(19,17,18,8) 120.0062 -DE/DX = -0.0008 ! ! D40 D(15,17,19,7) 4.0697 -DE/DX = 0.0001 ! ! D41 D(16,17,19,7) 152.5809 -DE/DX = 0.0006 ! ! D42 D(18,17,19,7) -120.5566 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549117 -0.570468 -0.069239 2 6 0 -0.545965 0.900208 -0.076252 3 6 0 -1.826558 1.583911 0.106718 4 6 0 -2.980335 0.896742 0.259431 5 6 0 -2.982116 -0.555726 0.270565 6 6 0 -1.830062 -1.248071 0.126822 7 6 0 0.627468 -1.259435 -0.049731 8 6 0 0.629822 1.587099 -0.063019 9 1 0 -1.808569 2.673753 0.101055 10 1 0 -3.937356 1.403111 0.381872 11 1 0 -3.940173 -1.057908 0.401869 12 1 0 -1.814855 -2.337942 0.138340 13 1 0 0.660739 -2.321092 0.168707 14 1 0 0.665916 2.650320 0.145160 15 8 0 0.584912 0.102565 2.891474 16 8 0 2.841587 0.111314 1.634198 17 16 0 1.422032 0.124770 1.742654 18 1 0 1.565961 1.229617 -0.478444 19 1 0 1.555232 -0.914240 -0.496327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470696 0.000000 3 C 2.510810 1.463163 0.000000 4 C 2.858592 2.457408 1.351564 0.000000 5 C 2.456658 2.859171 2.437255 1.452512 0.000000 6 C 1.462329 2.511026 2.832056 2.437403 1.351751 7 C 1.363601 2.457988 3.759167 4.214370 3.691462 8 C 2.458665 1.361789 2.462240 3.689689 4.212965 9 H 3.484278 2.184278 1.090005 2.134453 3.440274 10 H 3.946983 3.458948 2.136321 1.089629 2.182181 11 H 3.458150 3.947591 3.396130 2.182255 1.089634 12 H 2.183837 3.484501 3.921998 3.440376 2.134543 13 H 2.141274 3.448611 4.630285 4.860052 4.049356 14 H 3.449021 2.140226 2.711297 4.047621 4.858250 15 O 3.241113 3.274525 3.970445 4.502149 4.475064 16 O 3.855308 3.876016 5.127701 6.033378 6.018302 17 S 2.766178 2.789756 3.919020 4.709217 4.693255 18 H 2.807367 2.174970 3.460797 4.617799 4.943022 19 H 2.174597 2.807796 4.247462 4.941882 4.615646 6 7 8 9 10 6 C 0.000000 7 C 2.463890 0.000000 8 C 3.758359 2.846566 0.000000 9 H 3.921968 4.628929 2.674601 0.000000 10 H 3.396248 5.302173 4.592483 2.495020 0.000000 11 H 2.136441 4.594334 5.300665 4.308077 2.461102 12 H 1.090038 2.676469 4.628492 5.011838 4.308108 13 H 2.712420 1.084407 3.915177 5.572301 5.920946 14 H 4.629006 3.914798 1.084011 2.474989 4.775110 15 O 3.911473 3.241534 3.306794 4.486223 5.332956 16 O 5.093567 3.101112 3.154424 5.526352 7.013638 17 S 3.882232 2.400000 2.454885 4.430456 5.675290 18 H 4.247147 2.694428 1.084770 3.716019 5.572857 19 H 3.458320 1.085981 2.702007 4.954364 6.025768 11 12 13 14 15 11 H 0.000000 12 H 2.494978 0.000000 13 H 4.776860 2.475838 0.000000 14 H 5.918861 5.571088 4.971471 0.000000 15 O 5.293508 4.392574 3.646001 3.746979 0.000000 16 O 6.991280 5.469817 3.580553 3.660236 2.583293 17 S 5.652405 4.372209 3.006513 3.082548 1.421636 18 H 6.027042 4.953565 3.720990 1.793700 3.686332 19 H 5.570178 3.713114 1.794887 3.729408 3.667780 16 17 18 19 16 O 0.000000 17 S 1.423756 0.000000 18 H 2.709442 2.484890 0.000000 19 H 2.691767 2.471907 2.143959 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.638376 0.698777 -0.689251 2 6 0 0.660398 -0.770636 -0.631911 3 6 0 1.817938 -1.409501 -0.005176 4 6 0 2.844795 -0.683806 0.490462 5 6 0 2.820392 0.767529 0.437357 6 6 0 1.770921 1.420215 -0.110222 7 6 0 -0.488391 1.353344 -1.090933 8 6 0 -0.442328 -1.490626 -0.978438 9 1 0 1.819650 -2.498881 0.031694 10 1 0 3.714533 -1.157195 0.945160 11 1 0 3.672621 1.301941 0.856179 12 1 0 1.735956 2.508869 -0.152568 13 1 0 -0.608670 2.420856 -0.942981 14 1 0 -0.529113 -2.546121 -0.747184 15 8 0 -1.403958 0.101658 1.755567 16 8 0 -3.114649 -0.018968 -0.176372 17 16 0 -1.811635 0.013012 0.396527 18 1 0 -1.192784 -1.176067 -1.695790 19 1 0 -1.209769 0.965100 -1.803839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559306 0.7023233 0.6587285 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17746 -1.10838 -1.09392 -1.03203 -0.99953 Alpha occ. eigenvalues -- -0.91244 -0.85673 -0.78151 -0.73610 -0.73035 Alpha occ. eigenvalues -- -0.64141 -0.62084 -0.60314 -0.55277 -0.55102 Alpha occ. eigenvalues -- -0.54196 -0.53795 -0.53214 -0.51991 -0.50963 Alpha occ. eigenvalues -- -0.48294 -0.46603 -0.44213 -0.43290 -0.42996 Alpha occ. eigenvalues -- -0.41457 -0.40291 -0.33234 -0.32858 Alpha virt. eigenvalues -- -0.05139 -0.01452 0.01849 0.02729 0.04118 Alpha virt. eigenvalues -- 0.08156 0.10467 0.12847 0.13273 0.14519 Alpha virt. eigenvalues -- 0.15796 0.17166 0.17817 0.18427 0.19747 Alpha virt. eigenvalues -- 0.19787 0.20312 0.20425 0.20866 0.21371 Alpha virt. eigenvalues -- 0.21481 0.21490 0.22131 0.29496 0.30024 Alpha virt. eigenvalues -- 0.30610 0.31073 0.34370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.938742 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173332 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122598 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175150 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.405977 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.398646 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844203 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849496 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849623 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843850 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834839 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.623965 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652825 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.738034 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824253 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.822650 Mulliken charges: 1 1 C 0.061258 2 C 0.057140 3 C -0.173332 4 C -0.124950 5 C -0.122598 6 C -0.175150 7 C -0.405977 8 C -0.398646 9 H 0.155797 10 H 0.150504 11 H 0.150377 12 H 0.156150 13 H 0.165994 14 H 0.165161 15 O -0.623965 16 O -0.652825 17 S 1.261966 18 H 0.175747 19 H 0.177350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061258 2 C 0.057140 3 C -0.017535 4 C 0.025554 5 C 0.027779 6 C -0.019000 7 C -0.062633 8 C -0.057738 15 O -0.623965 16 O -0.652825 17 S 1.261966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2834 Y= -0.1418 Z= -1.8772 Tot= 3.7848 N-N= 3.373333411208D+02 E-N=-6.027844809380D+02 KE=-3.433286693651D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|DP2615|17-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.5491171219,-0.5704678642,-0.06923 85562|C,-0.5459645329,0.900208336,-0.0762523671|C,-1.8265575931,1.5839 114601,0.1067183939|C,-2.9803346317,0.8967418366,0.2594312617|C,-2.982 1157118,-0.5557262744,0.2705653436|C,-1.8300624914,-1.2480709863,0.126 8223594|C,0.6274677902,-1.2594349422,-0.0497310173|C,0.6298224627,1.58 70992838,-0.0630193001|H,-1.8085687482,2.6737533596,0.101055455|H,-3.9 373555717,1.4031107227,0.381872454|H,-3.9401733876,-1.0579082891,0.401 8694128|H,-1.8148547394,-2.3379418626,0.1383396102|H,0.6607393035,-2.3 210921863,0.1687068559|H,0.6659158393,2.6503200766,0.1451604146|O,0.58 49120386,0.1025651746,2.8914739378|O,2.8415873228,0.1113142148,1.63419 76568|S,1.4220321848,0.1247702972,1.7426543479|H,1.5659605311,1.229617 1141,-0.4784436861|H,1.5552324966,-0.914240401,-0.4963273567||Version= EM64W-G09RevD.01|State=1-A|HF=0.0030861|RMSD=5.657e-009|RMSF=2.073e-00 3|Dipole=-0.9721151,0.0430062,-1.1271241|PG=C01 [X(C8H8O2S1)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 10:52:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5491171219,-0.5704678642,-0.0692385562 C,0,-0.5459645329,0.900208336,-0.0762523671 C,0,-1.8265575931,1.5839114601,0.1067183939 C,0,-2.9803346317,0.8967418366,0.2594312617 C,0,-2.9821157118,-0.5557262744,0.2705653436 C,0,-1.8300624914,-1.2480709863,0.1268223594 C,0,0.6274677902,-1.2594349422,-0.0497310173 C,0,0.6298224627,1.5870992838,-0.0630193001 H,0,-1.8085687482,2.6737533596,0.101055455 H,0,-3.9373555717,1.4031107227,0.381872454 H,0,-3.9401733876,-1.0579082891,0.4018694128 H,0,-1.8148547394,-2.3379418626,0.1383396102 H,0,0.6607393035,-2.3210921863,0.1687068559 H,0,0.6659158393,2.6503200766,0.1451604146 O,0,0.5849120386,0.1025651746,2.8914739378 O,0,2.8415873228,0.1113142148,1.6341976568 S,0,1.4220321848,0.1247702972,1.7426543479 H,0,1.5659605311,1.2296171141,-0.4784436861 H,0,1.5552324966,-0.914240401,-0.4963273567 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4707 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4623 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3636 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4632 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3618 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3516 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4525 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3518 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R15 R(7,19) 1.086 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.4549 frozen, calculate D2E/DX2 analyt! ! R18 R(8,18) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4216 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4238 calculate D2E/DX2 analytically ! ! R21 R(17,18) 2.4849 calculate D2E/DX2 analytically ! ! R22 R(17,19) 2.4719 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7674 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2297 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3179 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6972 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4111 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.2496 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5805 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.8794 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5354 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6854 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7486 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.5656 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6844 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.5718 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7435 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.566 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.904 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5251 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.6017 calculate D2E/DX2 analytically ! ! A20 A(1,7,19) 124.796 calculate D2E/DX2 analytically ! ! A21 A(13,7,19) 111.5813 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 121.6914 calculate D2E/DX2 analytically ! ! A23 A(2,8,18) 125.1112 calculate D2E/DX2 analytically ! ! A24 A(14,8,18) 111.5947 calculate D2E/DX2 analytically ! ! A25 A(15,17,16) 130.4298 calculate D2E/DX2 analytically ! ! A26 A(15,17,18) 139.7615 calculate D2E/DX2 analytically ! ! A27 A(15,17,19) 139.2106 calculate D2E/DX2 analytically ! ! A28 A(16,17,18) 83.0134 calculate D2E/DX2 analytically ! ! A29 A(16,17,19) 82.7212 calculate D2E/DX2 analytically ! ! A30 A(18,17,19) 51.2555 calculate D2E/DX2 analytically ! ! A31 A(8,18,17) 75.7729 calculate D2E/DX2 analytically ! ! A32 A(7,19,17) 73.4462 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3055 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.6242 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.9462 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0165 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.3185 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.4776 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.8519 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -8.9442 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 166.6752 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,19) -30.877 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -3.6276 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,19) 158.8201 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.8839 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 179.8945 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -171.7333 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 9.0451 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -166.6643 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,18) 29.0031 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) 3.9389 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,18) -160.3937 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 1.1095 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.1268 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -179.7051 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0586 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0787 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.7052 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -179.852 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) -0.0681 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -1.1571 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.6758 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.0682 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.0989 calculate D2E/DX2 analytically ! ! D33 D(1,7,19,17) 83.9238 calculate D2E/DX2 analytically ! ! D34 D(13,7,19,17) -112.1109 calculate D2E/DX2 analytically ! ! D35 D(2,8,18,17) -80.9858 calculate D2E/DX2 analytically ! ! D36 D(14,8,18,17) 113.322 calculate D2E/DX2 analytically ! ! D37 D(15,17,18,8) -3.6698 calculate D2E/DX2 analytically ! ! D38 D(16,17,18,8) -153.7393 calculate D2E/DX2 analytically ! ! D39 D(19,17,18,8) 120.0062 calculate D2E/DX2 analytically ! ! D40 D(15,17,19,7) 4.0697 calculate D2E/DX2 analytically ! ! D41 D(16,17,19,7) 152.5809 calculate D2E/DX2 analytically ! ! D42 D(18,17,19,7) -120.5566 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549117 -0.570468 -0.069239 2 6 0 -0.545965 0.900208 -0.076252 3 6 0 -1.826558 1.583911 0.106718 4 6 0 -2.980335 0.896742 0.259431 5 6 0 -2.982116 -0.555726 0.270565 6 6 0 -1.830062 -1.248071 0.126822 7 6 0 0.627468 -1.259435 -0.049731 8 6 0 0.629822 1.587099 -0.063019 9 1 0 -1.808569 2.673753 0.101055 10 1 0 -3.937356 1.403111 0.381872 11 1 0 -3.940173 -1.057908 0.401869 12 1 0 -1.814855 -2.337942 0.138340 13 1 0 0.660739 -2.321092 0.168707 14 1 0 0.665916 2.650320 0.145160 15 8 0 0.584912 0.102565 2.891474 16 8 0 2.841587 0.111314 1.634198 17 16 0 1.422032 0.124770 1.742654 18 1 0 1.565961 1.229617 -0.478444 19 1 0 1.555232 -0.914240 -0.496327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470696 0.000000 3 C 2.510810 1.463163 0.000000 4 C 2.858592 2.457408 1.351564 0.000000 5 C 2.456658 2.859171 2.437255 1.452512 0.000000 6 C 1.462329 2.511026 2.832056 2.437403 1.351751 7 C 1.363601 2.457988 3.759167 4.214370 3.691462 8 C 2.458665 1.361789 2.462240 3.689689 4.212965 9 H 3.484278 2.184278 1.090005 2.134453 3.440274 10 H 3.946983 3.458948 2.136321 1.089629 2.182181 11 H 3.458150 3.947591 3.396130 2.182255 1.089634 12 H 2.183837 3.484501 3.921998 3.440376 2.134543 13 H 2.141274 3.448611 4.630285 4.860052 4.049356 14 H 3.449021 2.140226 2.711297 4.047621 4.858250 15 O 3.241113 3.274525 3.970445 4.502149 4.475064 16 O 3.855308 3.876016 5.127701 6.033378 6.018302 17 S 2.766178 2.789756 3.919020 4.709217 4.693255 18 H 2.807367 2.174970 3.460797 4.617799 4.943022 19 H 2.174597 2.807796 4.247462 4.941882 4.615646 6 7 8 9 10 6 C 0.000000 7 C 2.463890 0.000000 8 C 3.758359 2.846566 0.000000 9 H 3.921968 4.628929 2.674601 0.000000 10 H 3.396248 5.302173 4.592483 2.495020 0.000000 11 H 2.136441 4.594334 5.300665 4.308077 2.461102 12 H 1.090038 2.676469 4.628492 5.011838 4.308108 13 H 2.712420 1.084407 3.915177 5.572301 5.920946 14 H 4.629006 3.914798 1.084011 2.474989 4.775110 15 O 3.911473 3.241534 3.306794 4.486223 5.332956 16 O 5.093567 3.101112 3.154424 5.526352 7.013638 17 S 3.882232 2.400000 2.454885 4.430456 5.675290 18 H 4.247147 2.694428 1.084770 3.716019 5.572857 19 H 3.458320 1.085981 2.702007 4.954364 6.025768 11 12 13 14 15 11 H 0.000000 12 H 2.494978 0.000000 13 H 4.776860 2.475838 0.000000 14 H 5.918861 5.571088 4.971471 0.000000 15 O 5.293508 4.392574 3.646001 3.746979 0.000000 16 O 6.991280 5.469817 3.580553 3.660236 2.583293 17 S 5.652405 4.372209 3.006513 3.082548 1.421636 18 H 6.027042 4.953565 3.720990 1.793700 3.686332 19 H 5.570178 3.713114 1.794887 3.729408 3.667780 16 17 18 19 16 O 0.000000 17 S 1.423756 0.000000 18 H 2.709442 2.484890 0.000000 19 H 2.691767 2.471907 2.143959 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.638376 0.698777 -0.689251 2 6 0 0.660398 -0.770636 -0.631911 3 6 0 1.817938 -1.409501 -0.005176 4 6 0 2.844795 -0.683806 0.490462 5 6 0 2.820392 0.767529 0.437357 6 6 0 1.770921 1.420215 -0.110222 7 6 0 -0.488391 1.353344 -1.090933 8 6 0 -0.442328 -1.490626 -0.978438 9 1 0 1.819650 -2.498881 0.031694 10 1 0 3.714533 -1.157195 0.945160 11 1 0 3.672621 1.301941 0.856179 12 1 0 1.735956 2.508869 -0.152568 13 1 0 -0.608670 2.420856 -0.942981 14 1 0 -0.529113 -2.546121 -0.747184 15 8 0 -1.403958 0.101658 1.755567 16 8 0 -3.114649 -0.018968 -0.176372 17 16 0 -1.811635 0.013012 0.396527 18 1 0 -1.192784 -1.176067 -1.695790 19 1 0 -1.209769 0.965100 -1.803839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559306 0.7023233 0.6587285 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3333411208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo optimisation pre-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = 0.308612439494E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.14D-01 Max=3.79D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.74D-02 Max=8.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.32D-02 Max=1.52D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.11D-03 Max=5.41D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.08D-03 Max=9.91D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.86D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.87D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=6.70D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.90D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.60D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=8.22D-08 Max=7.06D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.51D-08 Max=9.98D-08 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.17D-09 Max=2.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17746 -1.10838 -1.09392 -1.03203 -0.99953 Alpha occ. eigenvalues -- -0.91244 -0.85673 -0.78151 -0.73610 -0.73035 Alpha occ. eigenvalues -- -0.64141 -0.62084 -0.60314 -0.55277 -0.55102 Alpha occ. eigenvalues -- -0.54196 -0.53795 -0.53214 -0.51991 -0.50963 Alpha occ. eigenvalues -- -0.48294 -0.46603 -0.44213 -0.43290 -0.42996 Alpha occ. eigenvalues -- -0.41457 -0.40291 -0.33234 -0.32858 Alpha virt. eigenvalues -- -0.05139 -0.01452 0.01849 0.02729 0.04118 Alpha virt. eigenvalues -- 0.08156 0.10467 0.12847 0.13273 0.14519 Alpha virt. eigenvalues -- 0.15796 0.17166 0.17817 0.18427 0.19747 Alpha virt. eigenvalues -- 0.19787 0.20312 0.20425 0.20866 0.21371 Alpha virt. eigenvalues -- 0.21481 0.21490 0.22131 0.29496 0.30024 Alpha virt. eigenvalues -- 0.30610 0.31073 0.34370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.938742 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173332 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122598 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175150 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.405977 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.398646 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844203 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849496 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849623 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843850 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834839 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.623965 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652825 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.738034 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824253 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.822650 Mulliken charges: 1 1 C 0.061258 2 C 0.057140 3 C -0.173332 4 C -0.124950 5 C -0.122598 6 C -0.175150 7 C -0.405977 8 C -0.398646 9 H 0.155797 10 H 0.150504 11 H 0.150377 12 H 0.156150 13 H 0.165994 14 H 0.165161 15 O -0.623965 16 O -0.652825 17 S 1.261966 18 H 0.175747 19 H 0.177350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061258 2 C 0.057140 3 C -0.017535 4 C 0.025554 5 C 0.027779 6 C -0.019000 7 C -0.062633 8 C -0.057738 15 O -0.623965 16 O -0.652825 17 S 1.261966 APT charges: 1 1 C -0.024455 2 C -0.025834 3 C -0.185928 4 C -0.149354 5 C -0.145398 6 C -0.190270 7 C -0.372990 8 C -0.353992 9 H 0.179452 10 H 0.188872 11 H 0.188971 12 H 0.178979 13 H 0.226553 14 H 0.224826 15 O -0.749025 16 O -0.882829 17 S 1.607378 18 H 0.140809 19 H 0.144177 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024455 2 C -0.025834 3 C -0.006477 4 C 0.039517 5 C 0.043572 6 C -0.011290 7 C -0.002259 8 C 0.011643 15 O -0.749025 16 O -0.882829 17 S 1.607378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2834 Y= -0.1418 Z= -1.8772 Tot= 3.7848 N-N= 3.373333411208D+02 E-N=-6.027844809405D+02 KE=-3.433286693787D+01 Exact polarizability: 149.794 0.223 106.190 26.853 0.123 60.096 Approx polarizability: 121.999 1.901 78.597 33.492 0.408 56.366 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -291.3330 -39.4957 -22.5493 -17.0171 -0.0291 -0.0080 Low frequencies --- 0.0368 64.9349 69.6443 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.6126431 105.0022312 31.5409339 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -291.3327 64.8879 69.4880 Red. masses -- 5.4234 6.5013 7.1864 Frc consts -- 0.2712 0.0161 0.0204 IR Inten -- 7.4076 2.7868 2.9151 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 0.02 0.04 -0.10 -0.05 -0.03 -0.06 2 6 0.02 0.04 0.03 -0.04 0.04 0.01 -0.01 -0.03 -0.12 3 6 -0.02 0.01 -0.01 -0.14 0.05 0.20 -0.03 -0.03 -0.08 4 6 0.00 0.01 -0.01 -0.14 0.05 0.19 -0.14 -0.01 0.12 5 6 0.01 -0.01 -0.01 -0.02 0.04 -0.03 -0.21 -0.01 0.24 6 6 -0.01 -0.01 -0.02 0.06 0.04 -0.18 -0.15 -0.02 0.12 7 6 -0.20 -0.12 0.26 0.03 0.05 -0.11 -0.05 -0.05 -0.10 8 6 -0.20 0.14 0.24 -0.05 0.06 -0.02 0.00 -0.03 -0.15 9 1 -0.02 0.01 -0.02 -0.22 0.05 0.35 0.03 -0.03 -0.19 10 1 0.00 -0.01 -0.02 -0.22 0.05 0.35 -0.17 -0.01 0.19 11 1 0.00 0.00 -0.03 0.01 0.04 -0.08 -0.30 0.00 0.42 12 1 -0.01 -0.01 -0.02 0.15 0.03 -0.36 -0.18 -0.02 0.18 13 1 -0.29 -0.16 0.46 0.07 0.06 -0.18 -0.10 -0.06 -0.09 14 1 -0.31 0.19 0.45 -0.11 0.08 0.04 0.01 -0.04 -0.19 15 8 0.00 -0.01 -0.10 0.17 -0.40 -0.03 0.34 0.20 -0.12 16 8 0.03 0.00 0.03 -0.01 0.14 0.09 -0.01 -0.04 0.21 17 16 0.14 0.00 -0.17 0.04 -0.02 -0.02 0.09 0.01 -0.04 18 1 0.06 -0.01 -0.11 0.03 0.05 -0.11 -0.02 -0.01 -0.11 19 1 0.07 0.02 -0.10 -0.04 0.02 -0.03 0.01 -0.06 -0.16 4 5 6 A A A Frequencies -- 83.2154 130.8438 143.5039 Red. masses -- 6.4234 11.4817 5.1248 Frc consts -- 0.0262 0.1158 0.0622 IR Inten -- 4.4530 3.6577 34.7273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.02 0.06 0.02 0.15 -0.03 -0.01 0.04 2 6 0.06 -0.09 0.01 0.05 0.01 0.15 0.03 -0.01 -0.04 3 6 0.16 -0.01 -0.09 0.08 0.01 0.11 -0.04 0.01 0.11 4 6 0.10 0.07 -0.08 0.18 -0.01 -0.07 -0.04 0.02 0.10 5 6 -0.07 0.07 0.05 0.19 -0.01 -0.08 0.05 0.01 -0.10 6 6 -0.14 -0.01 0.09 0.10 0.00 0.10 0.04 0.00 -0.11 7 6 -0.07 -0.17 -0.04 0.11 0.02 0.05 -0.11 -0.02 0.23 8 6 0.08 -0.16 0.08 0.10 0.01 0.04 0.11 -0.03 -0.23 9 1 0.28 -0.01 -0.17 0.03 0.01 0.18 -0.10 0.01 0.24 10 1 0.18 0.13 -0.16 0.23 -0.02 -0.19 -0.11 0.03 0.24 11 1 -0.14 0.14 0.11 0.26 -0.02 -0.20 0.11 0.01 -0.24 12 1 -0.27 -0.01 0.18 0.08 0.00 0.17 0.10 0.00 -0.24 13 1 -0.15 -0.17 -0.07 0.11 0.03 0.03 -0.13 -0.04 0.37 14 1 0.17 -0.16 0.11 0.09 0.00 0.01 0.13 -0.06 -0.36 15 8 0.00 -0.13 0.00 0.18 0.00 -0.29 0.00 0.19 -0.01 16 8 -0.03 0.45 -0.01 -0.43 -0.04 0.29 0.00 0.18 0.00 17 16 -0.02 0.00 -0.01 -0.24 0.00 -0.16 0.00 -0.17 0.01 18 1 0.01 -0.21 0.14 0.15 0.02 -0.01 0.13 0.05 -0.22 19 1 0.01 -0.22 -0.10 0.16 0.03 0.00 -0.12 0.06 0.20 7 8 9 A A A Frequencies -- 213.6378 225.8687 276.8231 Red. masses -- 5.2377 7.4825 4.3269 Frc consts -- 0.1408 0.2249 0.1954 IR Inten -- 6.0767 40.2258 37.2450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.16 0.07 0.09 -0.09 -0.03 0.00 -0.01 2 6 -0.14 0.01 0.17 -0.02 0.09 0.01 -0.03 -0.01 -0.02 3 6 -0.14 0.01 0.16 -0.01 0.03 -0.10 0.05 0.01 -0.12 4 6 0.03 -0.01 -0.16 0.00 -0.02 -0.04 -0.04 0.00 0.07 5 6 0.02 0.00 -0.14 -0.01 -0.01 0.11 -0.04 0.00 0.06 6 6 -0.13 0.02 0.18 0.07 0.03 0.01 0.05 -0.02 -0.12 7 6 0.00 0.07 -0.06 0.16 0.12 -0.21 -0.01 0.12 0.17 8 6 -0.05 -0.03 0.01 -0.15 0.15 0.23 0.00 -0.11 0.16 9 1 -0.23 0.01 0.34 0.01 0.03 -0.23 0.14 0.00 -0.28 10 1 0.12 -0.02 -0.35 0.01 -0.06 -0.11 -0.08 0.00 0.13 11 1 0.11 -0.02 -0.29 -0.06 -0.05 0.27 -0.06 0.01 0.11 12 1 -0.22 0.02 0.39 0.11 0.04 0.03 0.14 -0.02 -0.29 13 1 0.04 0.09 -0.18 0.21 0.14 -0.33 0.10 0.12 0.29 14 1 -0.03 -0.04 -0.07 -0.22 0.19 0.43 0.12 -0.11 0.26 15 8 0.21 0.02 -0.06 -0.04 0.14 0.00 0.22 0.00 -0.08 16 8 0.13 0.02 -0.18 -0.03 0.13 0.03 0.02 -0.01 -0.20 17 16 0.04 -0.05 0.00 -0.01 -0.32 0.01 -0.11 0.01 0.05 18 1 -0.02 -0.02 -0.02 -0.04 0.05 0.06 -0.15 -0.23 0.28 19 1 -0.01 0.03 -0.04 0.03 0.05 -0.02 -0.16 0.26 0.25 10 11 12 A A A Frequencies -- 351.4330 406.6311 435.9595 Red. masses -- 3.4347 2.4801 2.6839 Frc consts -- 0.2499 0.2416 0.3005 IR Inten -- 35.3921 0.5971 1.8892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.04 0.13 0.06 -0.01 0.11 -0.05 2 6 -0.06 -0.01 -0.02 0.03 0.13 -0.06 -0.02 0.12 0.09 3 6 -0.04 0.02 0.01 -0.02 0.02 -0.09 -0.08 0.01 0.07 4 6 -0.03 0.00 -0.02 -0.07 -0.07 0.11 0.07 -0.08 -0.12 5 6 -0.03 0.00 -0.02 0.07 -0.08 -0.10 -0.07 -0.07 0.13 6 6 -0.04 -0.02 0.01 0.02 0.02 0.09 0.09 0.01 -0.10 7 6 0.07 0.23 0.03 -0.09 -0.04 -0.08 -0.12 -0.03 0.00 8 6 0.07 -0.23 0.05 0.09 -0.03 0.08 0.12 -0.03 -0.01 9 1 -0.06 0.02 0.05 -0.10 0.01 -0.16 -0.18 0.01 0.05 10 1 -0.03 -0.01 -0.03 -0.22 -0.12 0.35 0.21 -0.12 -0.44 11 1 -0.03 0.00 -0.03 0.23 -0.14 -0.34 -0.20 -0.10 0.44 12 1 -0.06 -0.02 0.05 0.10 0.03 0.15 0.24 0.01 -0.17 13 1 0.29 0.25 0.16 -0.32 -0.06 -0.16 -0.25 -0.04 -0.10 14 1 0.31 -0.23 0.16 0.32 -0.04 0.14 0.27 -0.04 0.02 15 8 -0.12 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.10 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.06 -0.46 0.11 -0.07 -0.23 0.17 0.10 -0.16 -0.03 19 1 -0.07 0.47 0.06 0.07 -0.24 -0.14 -0.09 -0.18 0.04 13 14 15 A A A Frequencies -- 439.7321 480.4735 556.1604 Red. masses -- 2.8289 4.7145 6.8087 Frc consts -- 0.3223 0.6412 1.2408 IR Inten -- 40.2772 0.3412 1.0080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.23 0.18 -0.01 0.07 -0.16 -0.02 -0.06 2 6 -0.10 -0.01 0.21 -0.17 -0.03 -0.10 -0.16 0.01 -0.06 3 6 0.06 -0.02 -0.12 -0.17 0.11 -0.05 0.04 0.35 0.00 4 6 -0.04 0.01 0.05 -0.14 0.11 -0.11 0.25 0.03 0.13 5 6 -0.02 0.02 0.02 0.14 0.13 0.09 0.25 -0.01 0.13 6 6 0.05 0.02 -0.10 0.16 0.11 0.06 0.05 -0.35 0.03 7 6 0.01 0.00 -0.04 0.11 -0.17 0.06 -0.15 0.03 -0.08 8 6 -0.03 0.00 -0.04 -0.11 -0.17 -0.04 -0.14 -0.05 -0.08 9 1 0.27 -0.03 -0.49 -0.10 0.10 0.03 0.05 0.33 -0.04 10 1 -0.01 0.02 0.00 -0.17 -0.04 -0.18 0.14 -0.20 0.07 11 1 0.05 0.00 -0.09 0.17 -0.02 0.19 0.14 0.20 0.05 12 1 0.22 0.01 -0.46 0.07 0.10 0.01 0.06 -0.33 -0.01 13 1 0.08 0.04 -0.31 -0.10 -0.19 0.03 -0.13 0.04 -0.09 14 1 0.02 -0.07 -0.34 0.11 -0.19 0.01 -0.13 -0.05 -0.08 15 8 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 8 0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 17 16 0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.13 0.01 -0.26 -0.36 0.05 -0.15 -0.06 -0.08 19 1 0.02 -0.10 0.00 0.27 -0.35 -0.01 -0.15 0.04 -0.08 16 17 18 A A A Frequencies -- 704.6201 710.2827 729.4663 Red. masses -- 1.7421 1.4597 1.1284 Frc consts -- 0.5096 0.4339 0.3538 IR Inten -- 0.9573 2.1899 0.6187 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.13 0.06 0.01 -0.12 -0.03 0.00 0.05 2 6 -0.07 0.02 0.15 -0.05 0.01 0.10 0.03 -0.01 -0.05 3 6 -0.01 0.01 -0.02 0.02 0.00 -0.02 0.00 0.00 -0.02 4 6 -0.04 0.00 0.05 0.00 -0.01 0.02 -0.01 0.00 -0.01 5 6 0.02 0.00 -0.03 0.02 0.00 -0.04 0.02 0.01 0.00 6 6 -0.01 0.01 0.03 0.01 0.01 0.00 0.01 0.00 0.00 7 6 0.00 -0.01 0.01 -0.02 -0.03 0.05 -0.02 -0.01 0.05 8 6 0.04 -0.05 -0.06 -0.02 0.01 0.03 0.01 0.00 -0.01 9 1 0.20 0.00 -0.48 0.00 0.00 -0.01 -0.04 0.00 0.09 10 1 0.01 -0.02 -0.07 -0.09 0.00 0.20 -0.05 0.00 0.07 11 1 0.09 -0.02 -0.16 -0.06 0.00 0.15 -0.02 0.00 0.09 12 1 -0.08 0.01 0.20 -0.18 0.02 0.40 -0.03 0.00 0.08 13 1 -0.02 -0.03 0.13 0.13 0.03 -0.19 0.28 0.11 -0.59 14 1 -0.22 0.07 0.36 0.22 -0.12 -0.50 -0.15 0.08 0.31 15 8 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 18 1 0.39 -0.12 -0.46 -0.24 0.15 0.32 0.16 -0.09 -0.21 19 1 -0.04 0.04 0.02 -0.24 -0.05 0.28 -0.33 -0.16 0.43 19 20 21 A A A Frequencies -- 813.4535 819.2278 851.6367 Red. masses -- 1.2712 5.6281 3.0154 Frc consts -- 0.4956 2.2255 1.2886 IR Inten -- 69.0812 2.8017 6.8402 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.11 0.01 0.06 0.03 -0.14 0.06 2 6 0.03 0.01 -0.05 -0.10 0.01 -0.07 0.03 0.15 0.05 3 6 -0.04 0.01 0.06 0.06 0.22 0.03 -0.10 0.15 -0.07 4 6 -0.03 0.00 0.04 0.27 -0.15 0.15 -0.05 0.02 -0.04 5 6 -0.02 0.01 0.05 -0.27 -0.17 -0.13 -0.05 -0.03 -0.04 6 6 -0.03 -0.01 0.06 -0.07 0.21 -0.04 -0.09 -0.15 -0.06 7 6 0.00 -0.03 0.02 0.13 -0.05 0.08 0.11 -0.11 0.03 8 6 0.00 0.03 0.02 -0.13 -0.05 -0.07 0.11 0.12 0.02 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.10 -0.23 0.14 -0.08 10 1 0.24 -0.02 -0.50 0.31 -0.04 0.11 -0.18 -0.10 0.06 11 1 0.25 -0.01 -0.49 -0.27 -0.06 -0.18 -0.18 0.10 0.05 12 1 0.11 -0.02 -0.26 0.07 0.20 0.04 -0.22 -0.15 -0.08 13 1 0.16 0.02 -0.13 0.08 -0.04 -0.11 0.49 -0.06 0.06 14 1 0.15 -0.01 -0.10 -0.05 -0.03 0.10 0.48 0.08 0.06 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 -0.15 0.01 0.18 -0.22 -0.25 -0.06 0.12 -0.13 -0.07 19 1 -0.18 0.00 0.19 0.20 -0.25 0.11 0.12 0.13 -0.09 22 23 24 A A A Frequencies -- 895.1178 944.8520 953.2372 Red. masses -- 1.4933 1.5227 1.6072 Frc consts -- 0.7049 0.8009 0.8605 IR Inten -- 0.9395 5.7620 6.5915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.07 0.02 0.01 -0.01 0.03 0.01 -0.04 2 6 0.03 -0.01 -0.07 0.02 -0.01 0.00 -0.04 0.02 0.04 3 6 -0.04 -0.02 0.10 -0.02 0.06 -0.05 0.05 -0.09 0.01 4 6 -0.03 0.01 0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 5 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 -0.01 0.02 0.03 6 6 0.03 -0.03 -0.09 -0.02 -0.07 -0.05 -0.04 -0.09 0.00 7 6 0.01 0.03 0.01 0.05 0.08 0.07 0.04 0.08 0.06 8 6 -0.01 0.03 -0.01 0.05 -0.06 0.07 -0.04 0.07 -0.08 9 1 0.28 -0.04 -0.48 -0.13 0.06 0.15 0.07 -0.08 0.10 10 1 0.17 0.02 -0.31 0.03 -0.05 -0.20 -0.02 0.15 0.19 11 1 -0.17 0.04 0.31 0.03 0.04 -0.22 0.01 0.14 -0.16 12 1 -0.28 -0.01 0.48 -0.13 -0.06 0.14 -0.04 -0.08 -0.13 13 1 -0.10 0.02 -0.06 -0.32 0.04 -0.23 -0.31 0.04 -0.23 14 1 0.09 0.02 0.07 -0.29 -0.06 -0.22 0.33 0.08 0.24 15 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.08 0.08 0.27 0.39 -0.01 -0.28 -0.42 0.01 19 1 0.14 -0.09 -0.07 0.30 -0.41 0.03 0.27 -0.38 0.03 25 26 27 A A A Frequencies -- 960.1848 978.6426 985.8641 Red. masses -- 1.5788 5.2470 1.6935 Frc consts -- 0.8576 2.9608 0.9698 IR Inten -- 4.9367 183.2164 0.0637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.03 -0.01 0.04 -0.01 0.00 0.02 2 6 -0.02 0.01 0.02 -0.03 0.02 0.04 0.01 0.00 -0.02 3 6 0.06 -0.03 -0.09 0.03 -0.01 -0.05 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 -0.01 -0.01 0.03 0.06 -0.01 -0.13 5 6 -0.02 0.01 0.07 -0.01 0.01 0.03 -0.06 0.00 0.13 6 6 0.06 0.02 -0.09 0.03 0.00 -0.05 0.05 0.01 -0.08 7 6 -0.03 -0.02 -0.02 0.02 -0.04 -0.06 -0.01 -0.01 -0.01 8 6 -0.03 0.02 -0.02 0.02 0.04 -0.06 0.01 -0.01 0.01 9 1 -0.21 -0.01 0.46 -0.15 0.00 0.24 0.15 0.00 -0.33 10 1 0.20 0.01 -0.33 0.07 0.00 -0.13 -0.27 -0.01 0.50 11 1 0.20 -0.02 -0.33 0.06 0.00 -0.11 0.27 -0.04 -0.50 12 1 -0.22 0.03 0.46 -0.15 0.01 0.23 -0.16 0.02 0.33 13 1 0.13 0.01 0.03 -0.05 -0.11 0.40 0.04 0.00 0.02 14 1 0.15 0.01 0.05 -0.03 0.14 0.38 -0.05 0.00 -0.01 15 8 0.02 0.00 0.06 -0.12 -0.02 -0.32 0.00 0.00 0.00 16 8 -0.05 0.00 -0.03 0.31 0.01 0.16 0.00 0.00 0.00 17 16 0.01 0.00 -0.01 -0.08 0.01 0.07 0.00 0.00 0.00 18 1 -0.02 -0.20 -0.11 -0.23 -0.06 0.18 0.01 0.06 0.03 19 1 -0.01 0.18 -0.13 -0.25 0.04 0.20 -0.01 0.06 -0.03 28 29 30 A A A Frequencies -- 1043.2303 1054.5087 1100.1747 Red. masses -- 1.3861 1.2201 1.8342 Frc consts -- 0.8888 0.7994 1.3080 IR Inten -- 49.1075 1.6357 2.6008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.01 0.00 0.03 0.01 0.04 0.01 2 6 -0.01 0.00 0.04 0.00 0.00 -0.03 0.01 -0.03 0.01 3 6 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 -0.04 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.16 -0.03 6 6 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.03 -0.06 0.01 7 6 0.06 -0.01 -0.04 0.06 0.02 -0.07 -0.01 -0.01 -0.01 8 6 0.07 0.00 -0.06 -0.05 0.02 0.06 -0.01 0.01 -0.01 9 1 -0.07 0.02 0.03 0.02 -0.01 -0.01 0.52 0.08 0.27 10 1 -0.02 -0.04 -0.02 0.01 0.03 0.01 0.01 0.32 0.00 11 1 -0.02 0.03 -0.02 -0.02 0.03 -0.02 0.02 -0.32 0.02 12 1 -0.06 -0.02 0.03 -0.04 -0.01 0.01 0.52 -0.04 0.28 13 1 -0.23 -0.10 0.32 -0.31 -0.09 0.35 0.05 -0.01 0.03 14 1 -0.29 0.14 0.38 0.27 -0.09 -0.28 0.05 0.01 0.03 15 8 0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.07 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.04 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.32 0.20 0.43 0.28 -0.18 -0.37 -0.03 -0.04 0.00 19 1 -0.27 -0.14 0.35 -0.34 -0.19 0.45 -0.04 0.03 0.01 31 32 33 A A A Frequencies -- 1163.9374 1193.4716 1229.5988 Red. masses -- 1.3742 1.0584 17.4731 Frc consts -- 1.0969 0.8882 15.5649 IR Inten -- 12.0321 2.4592 218.9622 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.04 0.07 -0.04 -0.02 0.04 -0.01 0.01 0.00 0.00 3 6 0.00 -0.07 0.01 0.01 0.01 0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 8 6 -0.01 -0.05 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 9 1 -0.29 -0.07 -0.15 -0.27 0.01 -0.14 -0.03 0.01 -0.03 10 1 0.23 0.52 0.10 0.25 0.58 0.11 0.01 0.02 -0.01 11 1 -0.24 0.50 -0.14 0.27 -0.56 0.15 0.01 -0.02 0.00 12 1 0.29 -0.04 0.15 -0.26 -0.03 -0.14 -0.01 -0.01 -0.02 13 1 0.18 -0.02 0.07 -0.03 0.00 -0.01 -0.09 -0.02 0.03 14 1 -0.18 -0.04 -0.07 -0.03 0.00 -0.01 -0.09 0.02 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.03 0.53 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.01 0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.02 -0.38 18 1 0.03 0.06 0.00 0.01 0.04 0.01 -0.13 0.08 0.20 19 1 -0.03 0.06 0.00 0.01 -0.04 0.01 -0.15 -0.09 0.22 34 35 36 A A A Frequencies -- 1267.5928 1307.1292 1318.7666 Red. masses -- 1.3371 1.1621 1.1616 Frc consts -- 1.2658 1.1699 1.1903 IR Inten -- 0.0466 13.0185 42.2512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.03 -0.02 0.05 0.00 -0.05 -0.02 -0.02 2 6 0.06 -0.09 0.04 0.00 0.05 -0.01 -0.05 0.01 -0.02 3 6 0.00 0.03 0.00 0.04 -0.03 0.02 -0.02 -0.01 -0.01 4 6 0.00 0.03 0.00 0.01 0.02 0.00 0.01 -0.05 0.01 5 6 0.00 0.03 0.00 -0.01 0.03 0.00 0.01 0.04 0.01 6 6 0.00 0.03 0.00 -0.04 -0.03 -0.02 0.00 0.02 0.00 7 6 0.00 0.04 0.00 -0.02 0.00 -0.01 -0.02 0.02 -0.01 8 6 0.00 0.03 -0.01 0.01 0.00 0.01 -0.02 -0.02 -0.01 9 1 -0.60 0.02 -0.30 -0.01 -0.02 -0.01 0.18 -0.01 0.09 10 1 -0.03 -0.04 -0.01 -0.10 -0.23 -0.04 0.06 0.07 0.03 11 1 0.03 -0.04 0.02 0.12 -0.23 0.07 0.03 0.00 0.02 12 1 0.60 0.06 0.30 0.05 -0.01 0.03 0.16 0.03 0.08 13 1 -0.08 0.01 -0.01 0.47 0.02 0.29 0.34 0.02 0.23 14 1 0.09 0.02 0.02 -0.38 -0.02 -0.23 0.43 0.01 0.27 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 -0.11 0.00 -0.11 -0.34 -0.02 0.17 0.50 0.01 19 1 0.05 -0.11 0.01 0.16 -0.43 0.05 0.16 -0.41 0.04 37 38 39 A A A Frequencies -- 1351.2910 1381.5305 1437.2585 Red. masses -- 1.8387 1.8910 6.5355 Frc consts -- 1.9781 2.1265 7.9542 IR Inten -- 0.0209 0.2887 34.4550 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.03 0.04 0.08 0.01 0.16 0.37 0.07 2 6 -0.06 0.07 -0.04 0.04 -0.08 0.02 0.17 -0.36 0.10 3 6 0.09 -0.07 0.05 0.07 0.00 0.04 -0.17 0.12 -0.09 4 6 0.03 0.07 0.01 -0.02 0.14 -0.01 0.02 -0.17 0.01 5 6 -0.03 0.07 -0.02 -0.02 -0.14 0.00 0.01 0.17 0.00 6 6 -0.09 -0.07 -0.05 0.07 0.00 0.03 -0.17 -0.13 -0.09 7 6 0.05 -0.05 0.02 -0.06 0.02 -0.03 -0.04 -0.03 -0.02 8 6 -0.05 -0.05 -0.01 -0.06 -0.03 -0.03 -0.04 0.03 -0.02 9 1 -0.19 -0.05 -0.09 -0.48 0.00 -0.24 -0.04 0.06 -0.02 10 1 -0.18 -0.43 -0.08 -0.13 -0.15 -0.06 0.19 0.32 0.09 11 1 0.19 -0.42 0.11 -0.13 0.14 -0.07 0.20 -0.31 0.11 12 1 0.21 -0.04 0.10 -0.48 -0.04 -0.24 -0.04 -0.06 -0.01 13 1 -0.20 -0.05 -0.15 0.26 0.04 0.15 0.27 0.04 0.11 14 1 0.21 -0.03 0.16 0.27 -0.02 0.15 0.27 -0.02 0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.35 -0.01 0.03 0.19 -0.01 -0.02 -0.08 -0.03 19 1 -0.11 0.32 -0.01 0.03 -0.18 0.01 -0.02 0.08 -0.03 40 41 42 A A A Frequencies -- 1599.8350 1679.2291 1681.8978 Red. masses -- 8.7747 9.6725 9.7460 Frc consts -- 13.2322 16.0697 16.2433 IR Inten -- 32.2981 2.7787 1.5281 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.25 0.14 0.41 -0.19 0.17 -0.09 0.00 -0.04 2 6 0.31 0.26 0.11 -0.29 -0.13 -0.11 0.33 0.20 0.12 3 6 -0.18 -0.06 -0.08 0.14 0.06 0.06 0.26 0.20 0.13 4 6 0.10 0.08 0.05 -0.06 -0.11 -0.03 -0.27 -0.30 -0.13 5 6 0.09 -0.07 0.05 -0.23 0.20 -0.12 -0.19 0.23 -0.10 6 6 -0.19 0.04 -0.09 0.18 -0.14 0.10 0.24 -0.13 0.13 7 6 -0.23 0.20 -0.14 -0.33 0.19 -0.13 0.04 -0.02 0.01 8 6 -0.21 -0.20 -0.11 0.20 0.14 0.07 -0.28 -0.18 -0.10 9 1 0.15 -0.04 0.06 -0.05 0.06 -0.02 0.08 0.17 0.02 10 1 0.09 0.06 0.03 -0.09 -0.12 -0.04 -0.17 0.01 -0.09 11 1 0.09 -0.06 0.04 -0.11 -0.07 -0.06 -0.16 0.08 -0.08 12 1 0.16 0.05 0.07 0.09 -0.12 0.03 0.00 -0.13 0.00 13 1 -0.05 0.17 0.04 0.04 0.19 0.05 -0.03 -0.03 -0.01 14 1 -0.05 -0.15 0.04 -0.04 0.12 -0.04 0.02 -0.16 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.20 0.15 0.07 0.12 -0.07 0.05 -0.18 0.10 -0.08 19 1 -0.22 -0.16 0.08 -0.19 -0.12 -0.09 0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1741.1527 2698.8622 2702.3617 Red. masses -- 9.5961 1.0939 1.0951 Frc consts -- 17.1404 4.6946 4.7119 IR Inten -- 0.7143 24.9671 74.3657 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.18 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.32 -0.23 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.20 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.15 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 -0.01 0.03 0.05 0.04 -0.02 -0.03 -0.02 8 6 0.03 0.03 0.01 -0.02 0.03 -0.03 -0.04 0.05 -0.04 9 1 -0.08 0.17 -0.04 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.04 0.26 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.03 0.27 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 1 0.07 0.17 0.03 0.00 0.04 0.00 0.00 -0.02 0.00 13 1 0.01 0.03 0.00 0.08 -0.45 -0.05 -0.05 0.29 0.03 14 1 -0.01 0.03 0.00 -0.04 -0.27 0.05 -0.07 -0.47 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.01 0.31 -0.11 0.29 0.49 -0.16 0.46 19 1 -0.02 0.00 0.01 -0.49 -0.22 -0.47 0.29 0.13 0.28 46 47 48 A A A Frequencies -- 2743.5018 2747.7751 2753.4200 Red. masses -- 1.0696 1.0689 1.0725 Frc consts -- 4.7432 4.7552 4.7908 IR Inten -- 49.8745 54.0554 81.1185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.00 0.47 -0.02 0.00 0.58 -0.02 0.00 0.51 -0.02 10 1 0.42 -0.22 0.22 0.32 -0.18 0.17 -0.36 0.19 -0.19 11 1 -0.42 -0.26 -0.20 0.32 0.20 0.16 0.36 0.22 0.18 12 1 -0.02 0.47 -0.02 0.02 -0.57 0.02 -0.02 0.52 -0.02 13 1 0.00 0.01 0.00 0.00 0.02 0.00 0.01 -0.12 -0.02 14 1 0.00 0.02 0.00 0.00 -0.02 0.01 -0.01 -0.11 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.06 0.03 -0.06 19 1 0.02 0.01 0.02 -0.03 -0.02 -0.03 0.07 0.04 0.07 49 50 51 A A A Frequencies -- 2761.4380 2762.9975 2772.4345 Red. masses -- 1.0766 1.0566 1.0573 Frc consts -- 4.8372 4.7523 4.7882 IR Inten -- 254.1421 371.9774 35.2145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.04 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 5 6 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 6 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 0.02 -0.01 0.03 -0.03 0.01 0.02 -0.03 0.01 8 6 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 0.03 0.04 0.01 9 1 0.00 -0.39 0.01 0.00 0.03 0.00 0.00 -0.17 0.01 10 1 0.45 -0.24 0.24 0.01 0.00 0.00 0.14 -0.07 0.07 11 1 0.40 0.25 0.20 0.16 0.10 0.08 0.13 0.08 0.06 12 1 -0.01 0.34 -0.01 -0.01 0.19 -0.01 -0.01 0.17 -0.01 13 1 0.04 -0.29 -0.04 -0.07 0.56 0.08 -0.06 0.50 0.07 14 1 0.01 0.09 -0.02 0.05 0.55 -0.12 -0.05 -0.56 0.12 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.02 0.05 0.26 -0.12 0.25 -0.28 0.12 -0.27 19 1 0.14 0.08 0.14 -0.24 -0.14 -0.24 -0.23 -0.13 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 922.702052569.672852739.73446 X 0.99975 0.00113 0.02231 Y -0.00087 0.99993 -0.01155 Z -0.02232 0.01153 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09387 0.03371 0.03161 Rotational constants (GHZ): 1.95593 0.70232 0.65873 1 imaginary frequencies ignored. Zero-point vibrational energy 345234.1 (Joules/Mol) 82.51294 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.36 99.98 119.73 188.25 206.47 (Kelvin) 307.38 324.97 398.29 505.63 585.05 627.25 632.68 691.29 800.19 1013.79 1021.94 1049.54 1170.38 1178.68 1225.31 1287.87 1359.43 1371.49 1381.49 1408.05 1418.44 1500.97 1517.20 1582.90 1674.64 1717.14 1769.12 1823.78 1880.67 1897.41 1944.20 1987.71 2067.89 2301.80 2416.03 2419.87 2505.13 3883.06 3888.09 3947.28 3953.43 3961.55 3973.09 3975.33 3988.91 Zero-point correction= 0.131493 (Hartree/Particle) Thermal correction to Energy= 0.142174 Thermal correction to Enthalpy= 0.143119 Thermal correction to Gibbs Free Energy= 0.094375 Sum of electronic and zero-point Energies= 0.134579 Sum of electronic and thermal Energies= 0.145261 Sum of electronic and thermal Enthalpies= 0.146205 Sum of electronic and thermal Free Energies= 0.097461 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.216 38.579 102.589 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.253 Vibrational 87.438 32.617 31.072 Vibration 1 0.597 1.971 4.303 Vibration 2 0.598 1.969 4.168 Vibration 3 0.600 1.961 3.814 Vibration 4 0.612 1.922 2.934 Vibration 5 0.616 1.910 2.757 Vibration 6 0.644 1.820 2.012 Vibration 7 0.650 1.802 1.912 Vibration 8 0.678 1.716 1.553 Vibration 9 0.728 1.572 1.160 Vibration 10 0.771 1.456 0.939 Vibration 11 0.796 1.392 0.839 Vibration 12 0.800 1.384 0.827 Vibration 13 0.837 1.293 0.709 Vibration 14 0.912 1.126 0.532 Q Log10(Q) Ln(Q) Total Bot 0.389522D-43 -43.409468 -99.953995 Total V=0 0.118267D+18 17.072862 39.311719 Vib (Bot) 0.498709D-57 -57.302153 -131.943083 Vib (Bot) 1 0.318057D+01 0.502505 1.157061 Vib (Bot) 2 0.296824D+01 0.472499 1.087969 Vib (Bot) 3 0.247357D+01 0.393324 0.905662 Vib (Bot) 4 0.155775D+01 0.192498 0.443244 Vib (Bot) 5 0.141558D+01 0.150935 0.347540 Vib (Bot) 6 0.928321D+00 -0.032302 -0.074377 Vib (Bot) 7 0.873568D+00 -0.058703 -0.135170 Vib (Bot) 8 0.695688D+00 -0.157585 -0.362854 Vib (Bot) 9 0.524503D+00 -0.280252 -0.645304 Vib (Bot) 10 0.436187D+00 -0.360328 -0.829685 Vib (Bot) 11 0.397802D+00 -0.400333 -0.921800 Vib (Bot) 12 0.393212D+00 -0.405373 -0.933406 Vib (Bot) 13 0.347946D+00 -0.458489 -1.055709 Vib (Bot) 14 0.280500D+00 -0.552067 -1.271181 Vib (V=0) 0.151418D+04 3.180178 7.322631 Vib (V=0) 1 0.371963D+01 0.570500 1.313625 Vib (V=0) 2 0.351006D+01 0.545314 1.255633 Vib (V=0) 3 0.302360D+01 0.480524 1.106447 Vib (V=0) 4 0.213603D+01 0.329607 0.758949 Vib (V=0) 5 0.200129D+01 0.301310 0.693792 Vib (V=0) 6 0.155441D+01 0.191566 0.441096 Vib (V=0) 7 0.150654D+01 0.177980 0.409815 Vib (V=0) 8 0.135673D+01 0.132493 0.305076 Vib (V=0) 9 0.122464D+01 0.088009 0.202647 Vib (V=0) 10 0.116352D+01 0.065774 0.151450 Vib (V=0) 11 0.113894D+01 0.056502 0.130100 Vib (V=0) 12 0.113609D+01 0.055414 0.127596 Vib (V=0) 13 0.110915D+01 0.044991 0.103596 Vib (V=0) 14 0.107331D+01 0.030724 0.070744 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.912369D+06 5.960170 13.723799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005466 -0.000004080 -0.000007553 2 6 -0.000011838 0.000005890 -0.000002072 3 6 0.000015874 -0.000021302 -0.000004031 4 6 -0.000021590 0.000009232 0.000001536 5 6 -0.000018561 -0.000008651 0.000002457 6 6 0.000011216 0.000020193 -0.000001418 7 6 -0.002604628 -0.004607854 -0.005891643 8 6 -0.002079961 0.003935216 -0.004786456 9 1 -0.000003138 0.000013456 0.000000095 10 1 0.000005210 0.000000644 0.000000186 11 1 0.000004487 -0.000001152 0.000000990 12 1 -0.000002850 -0.000013548 0.000000763 13 1 -0.000006287 0.000009782 0.000002841 14 1 -0.000009309 -0.000009282 0.000004060 15 8 0.000004192 -0.000007621 -0.000070108 16 8 -0.000073344 0.000004683 -0.000039500 17 16 0.004783469 0.000687044 0.010781492 18 1 0.000004076 -0.000042935 0.000009371 19 1 -0.000002486 0.000030285 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.010781492 RMS 0.002073485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005805821 RMS 0.000898678 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00562 0.00656 0.00819 0.00864 0.01045 Eigenvalues --- 0.01324 0.01380 0.01872 0.02056 0.02166 Eigenvalues --- 0.02292 0.02311 0.02679 0.02725 0.02973 Eigenvalues --- 0.03035 0.03404 0.03811 0.05299 0.05410 Eigenvalues --- 0.08962 0.09198 0.10360 0.10931 0.11051 Eigenvalues --- 0.11086 0.12793 0.14168 0.14727 0.14839 Eigenvalues --- 0.16149 0.23471 0.26047 0.26201 0.26234 Eigenvalues --- 0.27333 0.27462 0.27753 0.27971 0.31831 Eigenvalues --- 0.36991 0.39122 0.42296 0.50049 0.52851 Eigenvalues --- 0.61991 0.64586 0.64798 0.713661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 54.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052308 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77921 0.00058 0.00000 0.00008 0.00008 2.77929 R2 2.76340 0.00000 0.00000 -0.00001 -0.00001 2.76340 R3 2.57683 0.00025 0.00000 0.00000 0.00000 2.57684 R4 2.76498 0.00000 0.00000 -0.00003 -0.00003 2.76495 R5 2.57341 0.00035 0.00000 0.00001 0.00001 2.57342 R6 2.55409 0.00002 0.00000 0.00002 0.00002 2.55410 R7 2.05981 0.00001 0.00000 0.00006 0.00006 2.05987 R8 2.74485 0.00001 0.00000 0.00003 0.00003 2.74488 R9 2.05910 0.00000 0.00000 -0.00003 -0.00003 2.05907 R10 2.55444 0.00001 0.00000 0.00001 0.00001 2.55445 R11 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05909 R12 2.05987 0.00001 0.00000 0.00006 0.00006 2.05993 R13 2.04923 -0.00001 0.00000 -0.00008 -0.00008 2.04915 R14 4.53534 0.00581 0.00000 0.00000 0.00000 4.53534 R15 2.05221 0.00013 0.00000 0.00006 0.00006 2.05227 R16 2.04848 -0.00001 0.00000 -0.00008 -0.00008 2.04840 R17 4.63906 0.00485 0.00000 0.00000 0.00000 4.63906 R18 2.04992 0.00018 0.00000 0.00010 0.00010 2.05002 R19 2.68650 -0.00006 0.00000 -0.00023 -0.00023 2.68627 R20 2.69051 -0.00007 0.00000 -0.00022 -0.00022 2.69029 R21 4.69576 0.00126 0.00000 -0.00120 -0.00120 4.69456 R22 4.67123 0.00162 0.00000 -0.00024 -0.00024 4.67099 A1 2.05543 -0.00006 0.00000 -0.00006 -0.00006 2.05537 A2 2.09840 0.00026 0.00000 0.00001 0.00001 2.09841 A3 2.11740 -0.00017 0.00000 0.00005 0.00005 2.11745 A4 2.05420 -0.00010 0.00000 -0.00002 -0.00002 2.05419 A5 2.10157 0.00034 0.00000 -0.00006 -0.00006 2.10151 A6 2.11620 -0.00020 0.00000 0.00008 0.00008 2.11628 A7 2.12198 0.00005 0.00000 0.00007 0.00007 2.12205 A8 2.03993 -0.00002 0.00000 0.00000 0.00000 2.03993 A9 2.12119 -0.00003 0.00000 -0.00007 -0.00007 2.12113 A10 2.10636 0.00004 0.00000 -0.00004 -0.00004 2.10631 A11 2.12491 -0.00002 0.00000 0.00000 0.00000 2.12491 A12 2.05191 -0.00002 0.00000 0.00005 0.00005 2.05195 A13 2.10634 0.00003 0.00000 -0.00003 -0.00003 2.10631 A14 2.05202 -0.00001 0.00000 0.00004 0.00004 2.05206 A15 2.12482 -0.00002 0.00000 -0.00001 -0.00001 2.12481 A16 2.12173 0.00004 0.00000 0.00008 0.00008 2.12180 A17 2.04036 -0.00001 0.00000 -0.00001 -0.00001 2.04035 A18 2.12101 -0.00002 0.00000 -0.00007 -0.00007 2.12095 A19 2.12235 0.00029 0.00000 0.00008 0.00008 2.12243 A20 2.17810 -0.00075 0.00000 -0.00035 -0.00035 2.17775 A21 1.94746 0.00049 0.00000 0.00031 0.00031 1.94777 A22 2.12392 0.00026 0.00000 0.00006 0.00006 2.12398 A23 2.18360 -0.00077 0.00000 -0.00034 -0.00034 2.18326 A24 1.94769 0.00049 0.00000 0.00035 0.00035 1.94804 A25 2.27643 0.00010 0.00000 0.00107 0.00107 2.27750 A26 2.43930 -0.00018 0.00000 0.00074 0.00074 2.44004 A27 2.42968 -0.00022 0.00000 -0.00075 -0.00075 2.42894 A28 1.44886 0.00025 0.00000 -0.00120 -0.00120 1.44766 A29 1.44376 0.00029 0.00000 -0.00057 -0.00057 1.44319 A30 0.89458 -0.00037 0.00000 -0.00029 -0.00029 0.89429 A31 1.32249 0.00183 0.00000 0.00053 0.00053 1.32302 A32 1.28188 0.00213 0.00000 0.00010 0.00010 1.28198 D1 -0.00533 0.00001 0.00000 -0.00032 -0.00032 -0.00566 D2 2.97795 0.00025 0.00000 -0.00028 -0.00028 2.97767 D3 -2.98357 -0.00019 0.00000 -0.00032 -0.00032 -2.98389 D4 -0.00029 0.00006 0.00000 -0.00028 -0.00028 -0.00057 D5 0.02301 -0.00008 0.00000 0.00016 0.00016 0.02317 D6 -3.13247 -0.00007 0.00000 0.00020 0.00020 -3.13228 D7 2.99938 0.00015 0.00000 0.00015 0.00015 2.99953 D8 -0.15611 0.00016 0.00000 0.00018 0.00018 -0.15592 D9 2.90903 0.00042 0.00000 0.00005 0.00005 2.90908 D10 -0.53891 0.00062 0.00000 0.00027 0.00027 -0.53864 D11 -0.06331 0.00021 0.00000 0.00006 0.00006 -0.06325 D12 2.77193 0.00041 0.00000 0.00028 0.00028 2.77222 D13 -0.01543 0.00008 0.00000 0.00028 0.00028 -0.01515 D14 3.13975 0.00008 0.00000 0.00026 0.00026 3.14001 D15 -2.99731 -0.00022 0.00000 0.00025 0.00025 -2.99706 D16 0.15787 -0.00021 0.00000 0.00023 0.00023 0.15809 D17 -2.90884 -0.00051 0.00000 -0.00005 -0.00005 -2.90889 D18 0.50620 -0.00051 0.00000 -0.00043 -0.00043 0.50577 D19 0.06875 -0.00024 0.00000 -0.00001 -0.00001 0.06873 D20 -2.79940 -0.00025 0.00000 -0.00040 -0.00040 -2.79979 D21 0.01936 -0.00008 0.00000 -0.00005 -0.00005 0.01932 D22 -3.12635 -0.00002 0.00000 -0.00006 -0.00006 -3.12641 D23 -3.13645 -0.00009 0.00000 -0.00003 -0.00003 -3.13647 D24 0.00102 -0.00003 0.00000 -0.00003 -0.00003 0.00099 D25 -0.00137 0.00001 0.00000 -0.00014 -0.00014 -0.00151 D26 3.13645 0.00005 0.00000 -0.00014 -0.00014 3.13631 D27 -3.13901 -0.00005 0.00000 -0.00013 -0.00013 -3.13914 D28 -0.00119 0.00000 0.00000 -0.00013 -0.00013 -0.00132 D29 -0.02019 0.00008 0.00000 0.00007 0.00007 -0.02012 D30 3.13593 0.00007 0.00000 0.00004 0.00004 3.13597 D31 3.12533 0.00003 0.00000 0.00008 0.00008 3.12541 D32 -0.00173 0.00002 0.00000 0.00004 0.00004 -0.00169 D33 1.46475 0.00042 0.00000 -0.00002 -0.00002 1.46473 D34 -1.95670 0.00060 0.00000 0.00016 0.00016 -1.95654 D35 -1.41347 -0.00075 0.00000 0.00022 0.00022 -1.41325 D36 1.97784 -0.00074 0.00000 -0.00010 -0.00010 1.97774 D37 -0.06405 -0.00015 0.00000 0.00167 0.00167 -0.06238 D38 -2.68326 -0.00059 0.00000 0.00037 0.00037 -2.68289 D39 2.09450 -0.00079 0.00000 0.00012 0.00012 2.09462 D40 0.07103 0.00015 0.00000 0.00062 0.00062 0.07165 D41 2.66304 0.00058 0.00000 0.00066 0.00066 2.66370 D42 -2.10411 0.00071 0.00000 -0.00040 -0.00040 -2.10451 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003187 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-1.377950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8O2S1|DP2615|17-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.5491171219,-0.5704678642,-0.0692385562|C, -0.5459645329,0.900208336,-0.0762523671|C,-1.8265575931,1.5839114601,0 .1067183939|C,-2.9803346317,0.8967418366,0.2594312617|C,-2.9821157118, -0.5557262744,0.2705653436|C,-1.8300624914,-1.2480709863,0.1268223594| C,0.6274677902,-1.2594349422,-0.0497310173|C,0.6298224627,1.5870992838 ,-0.0630193001|H,-1.8085687482,2.6737533596,0.101055455|H,-3.937355571 7,1.4031107227,0.381872454|H,-3.9401733876,-1.0579082891,0.4018694128| H,-1.8148547394,-2.3379418626,0.1383396102|H,0.6607393035,-2.321092186 3,0.1687068559|H,0.6659158393,2.6503200766,0.1451604146|O,0.5849120386 ,0.1025651746,2.8914739378|O,2.8415873228,0.1113142148,1.6341976568|S, 1.4220321848,0.1247702972,1.7426543479|H,1.5659605311,1.2296171141,-0. 4784436861|H,1.5552324966,-0.914240401,-0.4963273567||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0030861|RMSD=1.194e-009|RMSF=2.073e-003|ZeroPo int=0.1314927|Thermal=0.1421745|Dipole=-0.972115,0.0430062,-1.1271241| DipoleDeriv=-0.0456293,-0.077175,-0.2363176,0.4551024,-0.0466932,0.203 5066,-0.0480443,-0.0242146,0.0189566,-0.0492726,0.0680869,-0.2214418,- 0.4586018,-0.0563661,-0.204116,-0.031136,0.0324703,0.0281378,-0.019186 7,-0.1337273,0.0820904,0.0021997,-0.3173213,-0.0098892,-0.0068016,0.06 67156,-0.2212773,-0.3495218,-0.0206761,-0.0388052,-0.1584431,0.014625, -0.0726608,0.0124005,-0.0256198,-0.1131664,-0.3499004,0.0192356,-0.044 1188,0.1518914,0.0253579,0.0663351,0.0083835,0.024519,-0.1116524,-0.03 05315,0.1403413,0.0831857,-0.0011643,-0.3202647,0.0136742,-0.0021753,- 0.0708986,-0.2200126,-0.2872748,0.1922608,0.1950461,0.0957572,-0.47097 44,0.058323,0.1064829,0.0953976,-0.3607193,-0.2697922,-0.1880941,0.206 5093,-0.0769055,-0.4523429,-0.0498225,0.1102588,-0.1001725,-0.3398409, 0.0738614,-0.0207143,0.0086985,-0.0266229,0.3097117,-0.0237186,0.01152 43,-0.0014252,0.1547818,0.3076208,-0.0397798,0.002354,-0.1404901,0.106 7334,0.0025362,-0.020058,0.0053613,0.1522613,0.3103261,0.0378449,0.003 4688,0.1409267,0.1050434,-0.0008684,-0.0228211,-0.0039641,0.1515424,0. 0738317,0.0216377,0.0079142,0.0269159,0.3088719,0.0213198,0.0111871,-0 .0002172,0.1542341,0.1274988,-0.0235741,0.0037899,-0.0714365,0.3559359 ,0.0267206,0.0475779,-0.0882243,0.1962256,0.1275574,0.023297,0.0030474 ,0.0692668,0.3591042,-0.032742,0.0382686,0.0845669,0.1878165,-0.589370 4,-0.0237011,0.2184498,0.0165815,-0.5844529,0.0362778,-0.0550178,0.037 9051,-1.0732517,-1.4592225,0.0117805,-0.1791158,0.038439,-0.5953361,0. 0268421,0.0607339,-0.0028368,-0.5939289,1.9813949,0.010366,0.0531672,- 0.0681002,1.188079,-0.0686757,-0.0414054,-0.0346425,1.6526614,0.221687 1,0.133777,-0.0760165,-0.0096321,0.0334743,0.0196093,-0.0876207,-0.021 9239,0.1672667,0.2258167,-0.131168,-0.0718415,0.0143467,0.0367866,-0.0 126477,-0.0915607,0.0271467,0.1699287|Polar=156.708532,-0.9650945,106. 1288872,7.1143855,-2.1886483,53.2420245|HyperPolar=-278.8233386,13.398 6953,-71.7893966,4.3820855,-182.1682335,8.7474667,-33.3153911,-160.905 2711,12.4993281,-247.8970791|PG=C01 [X(C8H8O2S1)]|NImag=1||0.75977541, -0.07840961,0.62496869,-0.03328854,-0.01888059,0.16120497,-0.08279372, 0.03049597,0.00424953,0.76364850,-0.03098533,-0.22879352,0.00161196,0. 08072398,0.62697957,0.00462907,-0.00019746,-0.06829225,-0.03313182,0.0 1391739,0.15939333,0.01305626,0.01791099,-0.00091127,-0.18516514,0.095 42078,0.02108592,0.74737622,0.02689544,-0.03074476,-0.00449117,0.09751 578,-0.11428903,-0.01567653,0.12755551,0.59472951,-0.00004721,-0.00055 329,0.00562121,0.01401118,-0.01625486,-0.07023170,-0.07848667,-0.01566 906,0.14745744,-0.01423096,0.00248088,0.00103805,-0.07145611,-0.004259 80,0.00874268,-0.40082454,-0.21617207,0.04511919,0.72443214,-0.0192602 9,0.00117811,0.00108467,-0.02580087,0.00969157,0.00215550,-0.16747516, -0.18814418,0.02160204,0.12145347,0.62261238,0.00093616,-0.00013548,-0 .00368862,0.01063349,-0.00010419,0.00445926,0.04476662,0.02858296,-0.0 6486533,-0.07702622,-0.01892452,0.14774796,-0.07195081,0.00443672,0.00 884165,-0.01404143,-0.00250600,0.00102365,0.01007430,-0.02952825,-0.00 051728,-0.06911004,-0.02806133,0.00047221,0.72317436,0.02671841,0.0098 4379,-0.00242529,0.01901287,0.00121012,-0.00106312,-0.05933736,-0.0472 3887,0.00800700,0.02760597,-0.26570788,-0.00175392,-0.12253184,0.62346 364,0.01048215,0.00002516,0.00440895,0.00064958,0.00007006,-0.00368976 ,0.00033049,0.00429378,0.00609734,0.00007101,0.00484012,-0.06746703,-0 .07571547,0.01196074,0.14750891,-0.18531039,-0.09491530,0.02285564,0.0 1271321,-0.01804375,-0.00059068,-0.02480215,-0.00235558,0.00330165,0.0 1038215,0.05931996,-0.00054875,-0.39891227,0.16792072,0.04239891,0.745 60395,-0.09756912,-0.11369183,0.01668256,-0.02695675,-0.03052246,0.005 01909,0.00236646,-0.00632952,-0.00022411,0.02942407,-0.04751151,-0.003 51621,0.21718148,-0.18981794,-0.02706807,-0.12839608,0.59595302,0.0156 0297,0.01728904,-0.07073160,0.00022867,0.00087986,0.00557992,0.0033508 8,0.00029925,-0.00041723,-0.00102811,-0.00731401,0.00627906,0.04203525 ,-0.01988169,-0.06421374,-0.07724864,0.00904138,0.14718432,-0.35276461 ,0.16162805,-0.00054900,0.02139459,0.05748985,-0.00328600,-0.01084751, 0.00051284,0.00269736,0.00598903,0.01213203,-0.00056275,0.00635371,-0. 01746962,-0.00058975,-0.07751392,0.00374165,0.01043388,0.62879547,0.20 153852,-0.18189531,0.01043972,0.02909569,-0.03823293,0.00116539,0.0001 2170,-0.00306473,-0.00061685,0.00008490,-0.00094218,-0.00009944,-0.002 93164,0.00058826,0.00022834,0.00040088,0.00948075,-0.00205329,-0.17672 799,0.50007139,0.03160233,-0.01837310,-0.05356298,0.01604276,0.0221579 9,0.00584116,-0.00690919,0.00072399,0.00358193,0.00334435,0.00700938,- 0.00024195,0.00492214,-0.00723200,0.00078839,-0.00378275,-0.00277442,0 .00950801,-0.09979539,-0.07213059,0.13636092,0.02074481,-0.05716884,-0 .00255678,-0.35991576,-0.16470429,0.00035965,-0.07682377,-0.00347043,0 .00988255,0.00601765,0.01698040,-0.00077813,0.00583160,-0.01176735,-0. 00038366,-0.01052107,-0.00047418,0.00271990,-0.02631703,-0.00065515,-0 .01968541,0.63962720,-0.02902785,-0.03856451,-0.00077404,-0.20176415,- 0.18214968,-0.00889659,-0.00056894,0.00963327,0.00205157,0.00311080,0. 00072203,-0.00023751,-0.00003509,-0.00111966,0.00009942,-0.00024836,-0 .00305302,0.00072352,0.00046223,-0.00845766,0.00471040,0.17561800,0.50 218299,0.01538907,-0.02051171,0.00609204,0.02907078,0.01763705,-0.0542 2871,-0.00283926,0.00255426,0.00887331,0.00442951,0.00661885,0.0007353 1,0.00314168,-0.00646462,-0.00014209,-0.00645614,-0.00064222,0.0035333 9,-0.01903017,-0.00462367,-0.01511950,-0.09363483,0.06809685,0.1348594 5,-0.00250754,0.00074508,0.00069615,-0.00744792,0.02771748,0.00189956, -0.03365408,-0.00249614,-0.00105818,-0.00689553,-0.02965996,0.00183247 ,-0.00211590,-0.00117085,0.00139935,0.00007635,0.00004211,-0.00003794, 0.00010140,0.00063644,-0.00007505,-0.00150931,0.00082103,0.00003363,0. 05526215,0.00132617,0.00036866,-0.00035709,0.01454647,-0.02384283,-0.0 0201113,-0.00261085,-0.21863521,0.00093419,-0.01586965,-0.02895237,0.0 0231368,-0.00138121,-0.00062958,0.00016056,-0.00020671,0.00053648,0.00 010863,-0.00020847,-0.00022236,0.00012028,0.00058431,-0.00062450,0.000 17157,0.00453115,0.27148030,0.00028347,-0.00079360,0.00161092,0.002525 67,-0.00301028,0.00646742,-0.00128699,0.00100512,-0.04137674,0.0017576 7,0.00366938,0.00610526,0.00117750,0.00055454,0.00800290,0.00033501,0. 00012059,-0.00008326,-0.00010725,0.00003327,-0.00022003,-0.00011095,-0 .00037407,-0.00064241,-0.00423002,-0.00131409,0.02302302,0.00027234,-0 .00035037,-0.00007912,-0.00189056,-0.00063408,0.00135368,-0.04193185,0 .00362043,0.00611512,-0.17670265,0.07571262,0.01723803,-0.00271324,0.0 1128378,0.00116007,0.00009279,-0.00048903,0.00023811,-0.00011133,-0.00 019750,-0.00015654,-0.00014444,0.00013899,-0.00000227,-0.00035169,-0.0 0076060,-0.00025320,0.22284976,-0.00013275,0.00018540,0.00004972,-0.00 119428,-0.00120834,0.00006219,-0.01033346,0.00732053,0.00142744,0.0756 1722,-0.07391042,-0.00970125,0.02517868,-0.02885527,-0.00309298,-0.000 55145,-0.00306428,0.00013214,0.00002831,0.00017096,0.00002785,-0.00049 448,0.00014166,0.00010610,-0.00086826,0.00055401,0.00009451,-0.0881101 0,0.09959773,-0.00005805,-0.00017085,0.00000433,0.00145913,0.00037286, 0.00813391,0.00634501,-0.00050425,0.00509810,0.01706725,-0.00971620,-0 .04451808,0.00109319,-0.00127332,0.00686349,0.00017277,0.00015315,0.00 161910,-0.00012235,0.00009741,-0.00031143,-0.00000446,-0.00021087,-0.0 0044888,-0.00026963,0.00005916,-0.00233474,-0.02558914,0.01103232,0.02 636952,-0.00189398,0.00064147,0.00136330,0.00028106,0.00036517,-0.0000 8765,0.00009026,0.00047982,0.00023484,-0.00279894,-0.01130696,0.001352 75,-0.17701700,-0.07517436,0.01857240,-0.04185435,-0.00341043,0.006211 74,-0.00014306,-0.00016098,-0.00001166,-0.00013170,0.00019420,-0.00017 049,0.00006865,-0.00008182,-0.00006140,0.00079406,0.00030581,-0.000113 90,0.22317828,0.00121672,-0.00122446,0.00008510,0.00013554,0.00019805, -0.00005380,0.00054302,-0.00307095,-0.00005668,-0.02521513,-0.02868039 ,0.00366013,-0.07509121,-0.07324618,0.01019612,0.01056228,0.00728544,- 0.00149457,0.00049783,0.00012704,-0.00012200,-0.00004228,0.00016452,-0 .00004305,-0.00042969,-0.00024124,0.00004705,-0.00031143,-0.00068400,0 .00004923,0.08739190,0.09882216,0.00145467,-0.00024996,0.00812719,-0.0 0006163,0.00017858,-0.00000170,0.00017235,-0.00007812,0.00162389,0.001 49107,0.00180773,0.00679994,0.01837510,0.01023346,-0.04488299,0.006274 24,0.00044753,0.00512469,-0.00003284,0.00020678,-0.00049185,-0.0001178 4,-0.00010225,-0.00030327,-0.00006712,0.00000195,-0.00043093,-0.000108 76,-0.00003783,-0.00002703,-0.02719342,-0.01218396,0.02677859,-0.00753 699,-0.02774757,0.00235883,-0.00250912,-0.00072950,0.00072282,0.000072 13,-0.00004028,-0.00003541,-0.00210447,0.00119731,0.00139511,-0.006773 97,0.02961747,0.00138379,-0.03365885,0.00201246,-0.00109443,-0.0014859 8,-0.00078590,0.00004705,0.00010368,-0.00063956,-0.00006805,-0.0000145 6,-0.00004809,-0.00012463,0.00007026,0.00042711,-0.00007429,-0.0003482 1,0.00086671,-0.00028669,0.05521222,-0.01457691,-0.02367482,0.00251857 ,-0.00130368,0.00038253,0.00037451,0.00019130,0.00053290,-0.00010688,0 .00140454,-0.00061954,-0.00003511,0.01585854,-0.02915477,-0.00179715,0 .00210615,-0.21862261,0.00185870,-0.00055435,-0.00063719,-0.00017173,0 .00019748,-0.00023583,-0.00011938,0.00004488,-0.00024034,-0.00001321,0 .00008290,-0.00024396,-0.00000428,0.00075697,0.00054692,-0.00010386,-0 .00403414,0.27149851,0.00275274,0.00354175,0.00636404,0.00029601,0.000 80101,0.00162009,0.00034903,-0.00012556,-0.00008298,0.00116438,-0.0004 4622,0.00799438,0.00151020,-0.00315439,0.00617145,-0.00131230,0.001787 98,-0.04138792,-0.00009651,0.00037469,-0.00066813,-0.00009090,-0.00002 436,-0.00020825,-0.00012323,0.00000228,-0.00092708,-0.00006261,-0.0000 5343,-0.00042571,-0.00026642,-0.00013898,-0.00232665,-0.00422549,-0.00 258471,0.02306448,-0.00622393,0.03075438,-0.00439795,-0.00203747,0.000 73157,0.00149702,-0.00013473,0.00048169,0.00003158,0.00003605,0.000148 14,-0.00007352,0.00020356,-0.00005657,0.00000089,-0.00141021,0.0007858 2,-0.00075966,-0.03493000,0.00175378,-0.00219970,0.00006427,-0.0003813 4,-0.00013124,-0.00009114,0.00008169,0.00006885,-0.00000531,-0.0000070 7,0.00000710,-0.00002601,-0.00003590,0.00007195,-0.00098882,-0.0001109 7,0.00002735,0.04657753,0.01724860,-0.02645056,0.00516978,0.00148132,- 0.00084291,0.00203538,-0.00015585,-0.00003611,-0.00023526,0.00004301,- 0.00003023,-0.00003809,-0.00033316,-0.00043861,-0.00004999,0.00022975, -0.00018233,-0.00056507,0.00398623,-0.21634331,0.03604519,0.00036447,0 .00032459,0.00004189,0.00004923,-0.00009359,0.00008697,0.00006386,-0.0 0005471,0.00002291,0.00015288,0.00016038,0.00005475,0.00002724,0.00048 837,0.00004970,-0.01544155,0.25883485,0.00146758,0.00307147,0.00533005 ,0.00027504,0.00029013,0.00671207,-0.00038295,0.00032778,-0.00032918,0 .00015043,0.00062550,-0.00021666,0.00058047,-0.00050249,-0.00008943,-0 .00135898,-0.00058130,-0.00306687,-0.00430535,0.03770409,-0.04763838,- 0.00042749,-0.00050462,-0.00083456,-0.00002806,0.00005311,0.00025585,0 .00001346,0.00000643,0.00005858,-0.00002426,-0.00005578,0.00035063,0.0 0002696,-0.00009918,0.00042263,-0.00052978,-0.04825690,0.03435354,-0.0 0201136,-0.00073758,0.00143634,-0.00636558,-0.03086102,-0.00409986,-0. 00143068,-0.00081030,-0.00070884,0.00020795,0.00006630,-0.00000102,0.0 0004223,-0.00016057,-0.00006877,-0.00015005,-0.00047986,0.00004665,0.0 0003006,0.00037264,-0.00017809,-0.03484546,-0.00222448,-0.00237789,-0. 00098856,0.00011640,0.00001691,-0.00002689,0.00003700,0.00006556,-0.00 000544,0.00000711,0.00000644,-0.00009115,-0.00008027,0.00006689,0.0000 0307,-0.00001170,-0.00008258,0.04678347,-0.00152297,-0.00084102,-0.001 97127,-0.01730143,-0.02658630,-0.00491743,-0.00026852,-0.00016177,0.00 054401,0.00034399,-0.00043486,0.00005503,-0.00005060,-0.00003742,0.000 03478,0.00016526,-0.00003184,0.00024005,-0.00033546,0.00038121,0.00001 475,-0.00439593,-0.21726685,-0.03417216,-0.00002362,0.00048269,-0.0000 5349,-0.00015183,0.00015994,-0.00005405,-0.00006033,-0.00005303,-0.000 02310,-0.00005031,-0.00009255,-0.00008291,0.00001291,-0.00023100,0.000 34355,0.01605019,0.25967874,0.00039280,-0.00035508,0.00685096,0.001842 55,-0.00264025,0.00553509,-0.00142089,0.00056307,-0.00310430,0.0006015 0,0.00056638,-0.00010071,0.00017309,-0.00067963,-0.00020900,-0.0004353 5,-0.00035130,-0.00032582,-0.00054849,0.00052900,-0.00100699,-0.004650 91,-0.03607031,-0.04744754,0.00001853,0.00009486,0.00042031,-0.0000157 4,0.00005520,0.00035032,0.00001764,-0.00000214,0.00005818,-0.00002905, -0.00004343,0.00025512,-0.00008622,-0.00033370,-0.00022199,-0.00051362 ,0.04631083,0.03290278,0.00266104,-0.00250448,0.00138703,0.00258990,0. 00266287,0.00116725,-0.00119636,0.00022599,-0.00009260,0.00065580,0.00 108237,-0.00020214,0.00069970,-0.00102752,-0.00017345,-0.00120821,-0.0 0024528,-0.00015661,-0.00000560,-0.00071224,-0.00134175,-0.00050167,0. 00067993,-0.00162161,0.00004178,0.00008538,0.00022787,-0.00008856,0.00 009925,0.00016587,-0.00010670,-0.00010863,0.00017468,0.00005353,-0.000 08581,0.00025586,-0.00015383,-0.00014161,-0.00003501,-0.00013731,0.000 18427,0.00003649,0.20814994,0.00094270,0.00018036,0.00048536,-0.000642 56,0.00056037,-0.00036193,0.00024384,0.00000610,0.00035678,-0.00014200 ,0.00025810,-0.00001781,0.00024329,0.00015409,0.00000668,-0.00038496,0 .00000892,-0.00038016,0.00185080,0.00132461,-0.00010338,-0.00199823,0. 00123248,-0.00025746,-0.00008614,-0.00008665,-0.00015086,0.00004010,-0 .00004453,-0.00004322,-0.00008214,-0.00007608,0.00005516,0.00009903,-0 .00014156,0.00017752,-0.00000474,0.00009069,-0.00003345,-0.00000072,0. 00018599,0.00006662,0.00415971,0.00450660,0.00066672,-0.00056291,-0.00 204930,0.00059958,0.00053519,-0.00181016,-0.00009040,0.00014871,0.0001 5138,-0.00046266,-0.00003549,0.00015032,-0.00049830,-0.00002356,0.0001 3975,-0.00015185,-0.00013185,0.00019744,-0.00136531,-0.00180375,-0.005 14999,-0.00112515,0.00175354,-0.00406046,0.00000957,-0.00034498,-0.000 09082,0.00035402,-0.00026839,-0.00014412,0.00037459,0.00027858,-0.0001 5480,0.00000931,0.00034524,-0.00009941,0.00003244,0.00083871,0.0000406 1,0.00001649,-0.00083685,-0.00007209,-0.23994530,-0.00542840,0.3275478 4,-0.00001445,0.00083834,-0.00040185,-0.00009258,-0.00088346,-0.000364 75,0.00030632,0.00012461,-0.00006054,-0.00055935,-0.00037720,0.0000589 4,-0.00061854,0.00029042,0.00004027,0.00023813,-0.00009056,0.00000796, -0.00187361,-0.00209256,-0.00476102,-0.00096656,0.00197282,-0.00374798 ,0.00001195,-0.00039624,0.00006497,0.00036509,-0.00024865,-0.00002255, 0.00039578,0.00026261,-0.00003456,0.00000787,0.00038779,0.00006401,-0. 00033556,0.00085109,0.00034207,-0.00033665,-0.00088715,0.00018365,-0.0 2170104,0.00068847,-0.00390302,0.50384460,0.00081577,0.00037637,0.0007 5472,-0.00060591,0.00066558,-0.00067387,0.00013587,-0.00005832,0.00004 064,-0.00018158,0.00023981,-0.00003333,0.00026401,0.00015923,0.0000219 5,-0.00023683,-0.00005363,-0.00002162,-0.00176417,0.00101614,0.0005955 5,0.00134917,0.00087390,-0.00074249,-0.00004366,-0.00001433,0.00000852 ,0.00006215,-0.00003737,-0.00000579,-0.00010240,-0.00006550,0.00001360 ,0.00004675,-0.00005959,-0.00000233,0.00040122,0.00000863,-0.00016350, -0.00034918,0.00008877,0.00017037,-0.00065059,0.00158871,0.00055085,-0 .00359792,0.00489152,0.00329805,-0.00283111,0.00027622,0.00319812,0.00 287990,0.00022208,-0.00121552,0.00009507,0.00038903,0.00033999,0.00100 324,-0.00001709,0.00036804,-0.00098337,-0.00000160,-0.00124035,-0.0001 0408,0.00041685,-0.00642522,-0.00261902,-0.00343743,-0.00597960,0.0025 2216,-0.00325535,0.00001133,-0.00004218,-0.00004263,0.00005898,-0.0000 5453,-0.00005316,0.00004901,0.00004919,-0.00005590,0.00001407,0.000047 10,-0.00004656,0.00010307,0.00015732,-0.00018652,0.00007120,-0.0001214 8,-0.00018071,0.02687168,-0.00009608,-0.00802226,-0.05238411,0.0003156 0,0.02471378,-0.02713153,0.01060294,-0.01157043,-0.02482047,-0.0106543 4,-0.00985277,0.00604698,-0.00077411,-0.00171340,-0.00234120,-0.005314 58,0.00042753,-0.00239461,0.00540052,0.00038165,0.00634220,0.00075437, -0.00192110,0.00977072,0.00196654,0.01654085,0.00928499,-0.00239619,0. 01545699,-0.00009148,0.00024768,-0.00024853,-0.00024296,0.00016443,-0. 00003050,-0.00025013,-0.00016782,-0.00001831,-0.00011064,-0.00023934,- 0.00027915,0.00082585,-0.00189919,-0.00055392,0.00080075,0.00161321,-0 .00018947,-0.18971280,-0.00500739,0.24624611,-0.47429367,0.00439390,0. 03076298,0.67939786,-0.01515317,0.00183564,-0.00704820,0.01295989,0.00 011489,0.00649874,-0.00206982,0.00024971,0.00030185,0.00078270,-0.0003 3818,-0.00005078,-0.00114999,0.00011962,0.00009804,0.00278431,0.000279 26,-0.00046155,0.00497791,-0.00914684,0.00309695,-0.00340159,-0.008288 26,-0.00233643,0.00021311,0.00012431,0.00010880,-0.00013205,0.00007855 ,0.00001975,0.00023079,0.00014834,-0.00003813,-0.00023832,0.00024172,- 0.00014466,-0.00143357,-0.00258969,-0.00222340,0.00112197,-0.00219391, 0.00158649,-0.00361241,-0.00899248,0.00492895,0.00307068,-0.00862105,- 0.00016154,0.00140778,0.03842257,-0.04778078,0.02841205,-0.00809667,-0 .04437653,-0.02802897,-0.00674244,0.01259787,-0.00112716,-0.00386703,- 0.00466331,-0.01084497,0.00043799,-0.00479457,0.01097055,0.00033682,0. 01314132,0.00113042,-0.00430048,0.03975625,0.00496151,0.02820566,0.037 39547,-0.00572942,0.02628312,-0.00000287,0.00028699,0.00033957,-0.0002 8859,0.00031477,0.00035967,-0.00028331,-0.00031166,0.00038910,-0.00000 905,-0.00029694,0.00035891,-0.00043727,-0.00265301,0.00086231,-0.00017 695,0.00208304,0.00142955,0.21336985,0.00571873,-0.30816753,0.06557441 ,-0.00084301,-0.01195717,-0.27988573,-0.00362512,0.32867433,-0.0018664 1,0.00036186,-0.00071292,-0.04014785,-0.00033712,0.00965027,-0.0006654 3,-0.00144485,0.00143218,-0.00042254,-0.00046021,0.00001229,-0.0002555 2,0.00030893,0.00005329,0.00040738,0.00032172,-0.00009290,0.00012638,- 0.00027233,0.00084620,-0.17023470,0.05399209,0.06168946,0.00008168,-0. 00003734,0.00000044,-0.00020932,0.00004847,-0.00010339,-0.00002086,-0. 00003084,0.00001026,0.00002324,-0.00007914,-0.00003368,0.00001940,-0.0 0027784,0.00029479,-0.00149529,0.00639782,0.00434076,0.00002380,0.0003 3584,-0.00041217,-0.00219669,-0.00022825,0.00106951,0.00438394,-0.0012 1681,0.00053355,0.21166556,0.00042143,-0.00174447,0.00090506,-0.009881 35,0.00858062,0.00351706,-0.00211984,-0.00064507,-0.00165070,-0.000065 03,0.00094148,-0.00005741,0.00042418,-0.00030765,-0.00008074,-0.000398 26,-0.00005793,-0.00011457,-0.00173885,-0.00208874,-0.00074441,0.05170 745,-0.05355202,-0.02605243,0.00002289,-0.00001882,0.00001370,0.000078 11,-0.00007632,0.00019332,-0.00005836,-0.00003099,0.00001957,0.0000451 5,0.00005214,0.00003329,0.00008174,0.00017078,-0.00024943,0.01803201,- 0.01322441,-0.00969867,0.00003095,-0.00038627,-0.00019012,0.00060451,- 0.00049817,-0.00067869,-0.00022667,-0.00077265,0.00942524,-0.05716864, 0.06398322,-0.00413780,0.00490879,-0.00247312,-0.00333018,-0.00628072, 0.00334533,0.00279065,-0.00083811,0.00578699,-0.00130255,-0.00187134,0 .00006217,-0.00081901,0.00177652,0.00032496,0.00171727,0.00009493,-0.0 0041199,0.00433597,0.00069542,0.00349157,0.07487733,-0.02637657,-0.056 98548,0.00000665,-0.00016569,-0.00002378,-0.00003821,-0.00006400,-0.00 061284,0.00006531,0.00003774,0.00001916,-0.00001480,0.00006777,-0.0000 5756,0.00002167,0.00016459,0.00019182,0.00645315,-0.00720697,0.0046517 5,0.00000487,0.00027004,0.00078145,-0.00032193,0.00000967,0.00065023,- 0.00174016,0.00917412,-0.02135277,-0.07824959,0.02550824,0.06285237,-0 .04027138,0.00093490,0.01024094,-0.00194091,-0.00051081,-0.00071929,0. 00045192,-0.00032019,-0.00010322,-0.00027351,-0.00037453,0.00006562,-0 .00047517,0.00053526,0.00000591,-0.00051614,0.00148138,0.00146555,-0.1 6656983,-0.05143400,0.06554962,0.00023618,0.00029510,0.00086799,0.0000 2356,0.00008183,-0.00003484,-0.00002556,0.00003397,0.00001200,-0.00021 191,-0.00005049,-0.00011018,0.00007978,0.00003404,0.00000423,-0.001393 03,-0.00623695,0.00457788,0.00001662,0.00028055,0.00028288,-0.00006480 ,-0.00025499,-0.00035412,-0.00218804,0.00029164,0.00102919,0.00454497, 0.00085858,0.00033044,0.00078307,0.00020927,-0.00031839,0.20779410,0.0 0951472,0.00868780,-0.00383947,-0.00051603,-0.00191353,-0.00089332,0.0 0045022,-0.00005360,0.00010188,-0.00044573,-0.00037212,0.00009385,0.00 001344,0.00101368,0.00005393,0.00224824,-0.00060467,0.00171337,-0.0485 0852,-0.05212872,0.02715056,0.00176968,-0.00196301,0.00073689,-0.00004 545,0.00005494,-0.00003319,0.00005409,-0.00002903,-0.00001755,-0.00008 157,-0.00007950,-0.00020178,-0.00002540,-0.00002055,-0.00001085,-0.017 76174,-0.01278475,0.01024749,-0.00008758,0.00017790,0.00023235,-0.0001 2140,-0.00037335,0.00024517,-0.00051879,-0.00050416,0.00062248,0.00012 900,-0.00066434,-0.00984121,-0.00021259,-0.00032540,0.00009579,0.05414 485,0.06188144,-0.00364234,0.00636576,0.00300319,-0.00417873,-0.005012 53,-0.00231395,0.00175170,-0.00008377,-0.00040543,-0.00083300,-0.00182 707,0.00034477,-0.00136787,0.00193192,0.00005360,0.00292686,0.00091584 ,0.00549654,0.07959017,0.02751148,-0.05993016,0.00430823,-0.00065700,0 .00329881,-0.00001545,-0.00007181,-0.00005372,0.00006282,-0.00003652,0 .00001970,-0.00002922,0.00005961,-0.00059553,0.00000370,0.00016386,-0. 00002170,0.00675381,0.00746513,0.00400532,0.00002824,-0.00018623,0.000 21509,-0.00008969,-0.00026429,0.00081020,-0.00032259,0.00000425,0.0005 8761,-0.00182637,-0.00972347,-0.02318928,-0.00032806,-0.00009824,-0.00 024042,-0.08279215,-0.02645681,0.06891548||-0.00000547,0.00000408,0.00 000755,0.00001184,-0.00000589,0.00000207,-0.00001587,0.00002130,0.0000 0403,0.00002159,-0.00000923,-0.00000154,0.00001856,0.00000865,-0.00000 246,-0.00001122,-0.00002019,0.00000142,0.00260463,0.00460785,0.0058916 4,0.00207996,-0.00393522,0.00478646,0.00000314,-0.00001346,-0.00000009 ,-0.00000521,-0.00000064,-0.00000019,-0.00000449,0.00000115,-0.0000009 9,0.00000285,0.00001355,-0.00000076,0.00000629,-0.00000978,-0.00000284 ,0.00000931,0.00000928,-0.00000406,-0.00000419,0.00000762,0.00007011,0 .00007334,-0.00000468,0.00003950,-0.00478347,-0.00068704,-0.01078149,- 0.00000408,0.00004294,-0.00000937,0.00000249,-0.00003029,0.00000101||| @ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 10:52:49 2017.