Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7840. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=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 0.55728 0.04644 0. C 1.83037 -0.51228 0.12113 C 2.9501 0.31223 0.32513 C 2.77616 1.70872 0.3853 C 1.49529 2.26189 0.25987 C 0.38676 1.43345 0.0756 H 4.34493 -1.3297 0.14292 H -0.30648 -0.59944 -0.15247 H 1.9536 -1.5922 0.06515 C 4.29305 -0.28925 0.51427 C 3.9821 2.59215 0.53395 H 1.36293 3.34241 0.30407 H -0.60793 1.86604 -0.01465 H 4.40897 2.56038 1.55489 O 4.97386 2.1888 -0.41805 S 5.64327 0.6526 -0.31075 H 3.78946 3.64823 0.2565 H 4.52505 -0.36419 1.60021 O 6.02871 0.02434 -1.80929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.106 estimate D2E/DX2 ! ! R14 R(10,16) 1.8414 estimate D2E/DX2 ! ! R15 R(10,18) 1.113 estimate D2E/DX2 ! ! R16 R(11,14) 1.107 estimate D2E/DX2 ! ! R17 R(11,15) 1.4327 estimate D2E/DX2 ! ! R18 R(11,17) 1.1088 estimate D2E/DX2 ! ! R19 R(15,16) 1.6791 estimate D2E/DX2 ! ! R20 R(16,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2147 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8772 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.908 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2995 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7402 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9584 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3044 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.122 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5494 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0386 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2166 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7066 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2331 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9394 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8274 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8997 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0506 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0489 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.3999 estimate D2E/DX2 ! ! A20 A(3,10,16) 113.5314 estimate D2E/DX2 ! ! A21 A(3,10,18) 109.8995 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.2387 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.7437 estimate D2E/DX2 ! ! A24 A(16,10,18) 108.5871 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.5763 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.9282 estimate D2E/DX2 ! ! A27 A(4,11,17) 113.3206 estimate D2E/DX2 ! ! A28 A(14,11,15) 109.7427 estimate D2E/DX2 ! ! A29 A(14,11,17) 108.9714 estimate D2E/DX2 ! ! A30 A(15,11,17) 102.8354 estimate D2E/DX2 ! ! A31 A(11,15,16) 119.4112 estimate D2E/DX2 ! ! A32 A(10,16,15) 101.7859 estimate D2E/DX2 ! ! A33 A(10,16,19) 112.2623 estimate D2E/DX2 ! ! A34 A(15,16,19) 112.2623 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2516 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7547 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6624 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1593 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6192 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7196 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4668 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1944 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.972 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2489 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.526 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2531 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8303 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9396 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.3827 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.8473 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.3508 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 141.2952 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -96.8772 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -162.4508 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -40.5063 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 81.3212 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.031 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.8418 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.7672 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.1056 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -73.8573 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 48.1024 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 161.9043 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 108.3881 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -129.6522 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -15.8503 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7592 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.5796 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.1138 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.5474 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 23.7557 estimate D2E/DX2 ! ! D38 D(3,10,16,19) -96.4823 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 148.527 estimate D2E/DX2 ! ! D40 D(7,10,16,19) 28.289 estimate D2E/DX2 ! ! D41 D(18,10,16,15) -98.7997 estimate D2E/DX2 ! ! D42 D(18,10,16,19) 140.9623 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -63.2451 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 60.416 estimate D2E/DX2 ! ! D45 D(17,11,15,16) 176.2664 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 26.7338 estimate D2E/DX2 ! ! D47 D(11,15,16,19) 146.9718 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557276 0.046440 0.000000 2 6 0 1.830374 -0.512284 0.121126 3 6 0 2.950101 0.312231 0.325130 4 6 0 2.776157 1.708725 0.385302 5 6 0 1.495294 2.261886 0.259872 6 6 0 0.386761 1.433453 0.075601 7 1 0 4.344935 -1.329702 0.142917 8 1 0 -0.306480 -0.599439 -0.152472 9 1 0 1.953599 -1.592200 0.065151 10 6 0 4.293052 -0.289252 0.514266 11 6 0 3.982100 2.592152 0.533950 12 1 0 1.362927 3.342414 0.304073 13 1 0 -0.607928 1.866043 -0.014654 14 1 0 4.408975 2.560384 1.554893 15 8 0 4.973863 2.188800 -0.418048 16 16 0 5.643267 0.652599 -0.310746 17 1 0 3.789457 3.648231 0.256497 18 1 0 4.525047 -0.364190 1.600206 19 8 0 6.028709 0.024339 -1.809287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429396 1.405429 0.000000 4 C 2.799122 2.428410 1.408571 0.000000 5 C 2.419837 2.797776 2.433491 1.400832 0.000000 6 C 1.399498 2.423218 2.808935 2.425057 1.396103 7 H 4.032438 2.644175 2.162107 3.428098 4.586244 8 H 1.089257 2.156060 3.415343 3.888377 3.406405 9 H 2.153858 1.088364 2.165055 3.416900 3.886121 10 C 3.785919 2.503814 1.483601 2.511875 3.794795 11 C 4.300601 3.799720 2.511308 1.502278 2.523569 12 H 3.406608 3.887245 3.420756 2.161656 1.089502 13 H 2.160757 3.408840 3.897352 3.411267 2.157684 14 H 4.855223 4.259831 2.948698 2.181596 3.202455 15 O 4.926531 4.179484 2.858223 2.388672 3.544765 16 S 5.131403 4.010189 2.788070 3.133721 4.485654 17 H 4.846203 4.600676 3.440658 2.192043 2.680513 18 H 4.297963 3.077478 2.136310 2.971798 4.227549 19 O 5.762863 4.651933 3.757186 4.269950 5.462590 6 7 8 9 10 6 C 0.000000 7 H 4.827701 0.000000 8 H 2.159919 4.717648 0.000000 9 H 3.407296 2.406957 2.478082 0.000000 10 C 4.291765 1.105951 4.657945 2.715220 0.000000 11 C 3.805145 3.957966 5.389745 4.673691 2.898201 12 H 2.156208 5.544999 4.305062 4.975580 4.671061 13 H 1.088433 5.896479 2.487663 4.304327 5.380024 14 H 4.431307 4.138906 5.927486 5.048976 3.035913 15 O 4.675013 3.618023 5.977192 4.863274 2.733762 16 S 5.328213 2.412673 6.082116 4.335213 1.841415 17 H 4.064026 5.010117 5.914952 5.555997 3.977917 18 H 4.762494 1.757369 5.144985 3.236780 1.112970 19 O 6.113100 2.911979 6.577900 4.767939 2.917147 11 12 13 14 15 11 C 0.000000 12 H 2.734192 0.000000 13 H 4.679376 2.483048 0.000000 14 H 1.107048 3.384454 5.302349 0.000000 15 O 1.432685 3.858904 5.605648 2.085586 0.000000 16 S 2.689768 5.092585 6.374759 2.940022 1.679145 17 H 1.108781 2.446188 4.752548 1.803620 1.996940 18 H 3.189303 5.041615 5.824873 2.927227 3.285201 19 O 4.033984 6.102904 7.117411 4.513620 2.780852 16 17 18 19 16 S 0.000000 17 H 3.568219 0.000000 18 H 2.436394 4.294900 0.000000 19 O 1.670000 4.734375 3.746545 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 -2.851056 -1.089024 -0.271747 2 6 0 -1.588091 -1.520591 0.136041 3 6 0 -0.567049 -0.588078 0.387291 4 6 0 -0.826086 0.784188 0.203282 5 6 0 -2.095649 1.209028 -0.209089 6 6 0 -3.108818 0.276362 -0.438704 7 1 0 0.927563 -2.121685 0.685435 8 1 0 -3.638972 -1.817382 -0.459271 9 1 0 -1.397273 -2.584024 0.267322 10 6 0 0.755440 -1.046522 0.879148 11 6 0 0.285926 1.773865 0.405291 12 1 0 -2.293490 2.270653 -0.353407 13 1 0 -4.096117 0.610279 -0.752434 14 1 0 0.533860 1.922295 1.473960 15 8 0 1.446153 1.320079 -0.302195 16 16 0 2.171897 -0.126312 0.145888 17 1 0 0.084901 2.760701 -0.058540 18 1 0 0.802981 -0.947093 1.986649 19 8 0 2.841158 -0.928593 -1.156930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0541654 0.7046551 0.5834131 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 338.7552189829 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=1902523. 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) = -0.385854705902E-01 A.U. after 23 cycles NFock= 22 Conv=0.53D-08 -V/T= 0.9989 ********************************************************************** 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 -- -1.13399 -1.09775 -1.03618 -0.99857 -0.97684 Alpha occ. eigenvalues -- -0.91252 -0.87800 -0.81721 -0.79408 -0.72464 Alpha occ. eigenvalues -- -0.65737 -0.63027 -0.61700 -0.59092 -0.56069 Alpha occ. eigenvalues -- -0.55256 -0.54004 -0.52914 -0.52058 -0.48903 Alpha occ. eigenvalues -- -0.47838 -0.46265 -0.45338 -0.44008 -0.38995 Alpha occ. eigenvalues -- -0.38063 -0.36801 -0.36092 -0.32363 Alpha virt. eigenvalues -- -0.02609 -0.00600 -0.00351 0.01395 0.03837 Alpha virt. eigenvalues -- 0.07951 0.10019 0.11572 0.12562 0.14982 Alpha virt. eigenvalues -- 0.15507 0.15929 0.16193 0.16514 0.16914 Alpha virt. eigenvalues -- 0.17184 0.17644 0.18123 0.18193 0.18616 Alpha virt. eigenvalues -- 0.19235 0.19382 0.20181 0.20365 0.20883 Alpha virt. eigenvalues -- 0.21286 0.21560 0.21859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.109354 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193836 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.911193 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.106749 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122321 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161440 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 H 0.800056 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851871 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843543 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.577901 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.999877 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850852 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.847873 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.875487 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.546736 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.881195 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840494 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.804253 19 O 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.674969 Mulliken charges: 1 1 C -0.109354 2 C -0.193836 3 C 0.088807 4 C -0.106749 5 C -0.122321 6 C -0.161440 7 H 0.199944 8 H 0.148129 9 H 0.156457 10 C -0.577901 11 C 0.000123 12 H 0.149148 13 H 0.152127 14 H 0.124513 15 O -0.546736 16 S 1.118805 17 H 0.159506 18 H 0.195747 19 O -0.674969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038775 2 C -0.037379 3 C 0.088807 4 C -0.106749 5 C 0.026827 6 C -0.009313 10 C -0.182210 11 C 0.284143 15 O -0.546736 16 S 1.118805 19 O -0.674969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0076 Y= 1.0772 Z= 4.9816 Tot= 6.4836 N-N= 3.387552189829D+02 E-N=-6.060414703113D+02 KE=-3.411615546626D+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 0.000051957 0.000157495 0.000069145 2 6 0.000264080 0.000339901 0.000567433 3 6 -0.002157214 0.000270524 -0.000304157 4 6 -0.000750380 -0.000148537 0.000851469 5 6 0.000080877 0.000077925 0.000041485 6 6 0.000213105 0.000016765 0.000146154 7 1 -0.001327993 -0.002333947 -0.000992526 8 1 -0.000117879 -0.000131810 -0.000168087 9 1 0.000138973 -0.000314155 -0.000451480 10 6 0.004556954 -0.000163703 -0.007698434 11 6 -0.002298841 -0.007469517 -0.001173810 12 1 -0.000048665 0.000036921 -0.000166059 13 1 -0.000130923 0.000072667 -0.000115422 14 1 0.000004341 -0.000174618 -0.000437927 15 8 0.002757477 0.007621738 -0.006243034 16 16 0.037368498 -0.046640508 -0.090623451 17 1 0.000898254 0.000144208 -0.001390588 18 1 0.002039094 0.002317886 -0.002860857 19 8 -0.041541716 0.046320764 0.110950148 ------------------------------------------------------------------- Cartesian Forces: Max 0.110950148 RMS 0.022261954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126572882 RMS 0.012947486 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00753 0.01290 0.01455 0.01654 0.02071 Eigenvalues --- 0.02087 0.02104 0.02116 0.02117 0.02123 Eigenvalues --- 0.02130 0.04192 0.05218 0.06449 0.06875 Eigenvalues --- 0.07340 0.10189 0.11118 0.11567 0.11822 Eigenvalues --- 0.15850 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18964 0.21999 0.22310 0.22800 0.23289 Eigenvalues --- 0.23891 0.24636 0.31292 0.32288 0.32729 Eigenvalues --- 0.32915 0.33000 0.33032 0.34870 0.34899 Eigenvalues --- 0.34994 0.35002 0.36800 0.38953 0.39757 Eigenvalues --- 0.40356 0.41500 0.44324 0.45289 0.45847 Eigenvalues --- 0.46186 RFO step: Lambda=-4.24599599D-02 EMin= 7.53057226D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.04057076 RMS(Int)= 0.00941322 Iteration 2 RMS(Cart)= 0.00860586 RMS(Int)= 0.00041284 Iteration 3 RMS(Cart)= 0.00003268 RMS(Int)= 0.00041242 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00011 0.00000 0.00032 0.00033 2.63758 R2 2.64467 0.00016 0.00000 0.00030 0.00032 2.64499 R3 2.05840 0.00020 0.00000 0.00048 0.00048 2.05888 R4 2.65588 -0.00043 0.00000 -0.00071 -0.00072 2.65515 R5 2.05671 0.00035 0.00000 0.00085 0.00085 2.05756 R6 2.66181 -0.00091 0.00000 -0.00417 -0.00428 2.65754 R7 2.80360 0.00091 0.00000 0.00316 0.00313 2.80673 R8 2.64719 -0.00004 0.00000 -0.00021 -0.00022 2.64697 R9 2.83889 0.00064 0.00000 -0.00252 -0.00258 2.83631 R10 2.63825 0.00000 0.00000 -0.00011 -0.00010 2.63815 R11 2.05886 0.00004 0.00000 0.00009 0.00009 2.05895 R12 2.05684 0.00016 0.00000 0.00039 0.00039 2.05723 R13 2.08994 0.00247 0.00000 0.00633 0.00633 2.09628 R14 3.47977 -0.00868 0.00000 -0.02502 -0.02487 3.45490 R15 2.10321 -0.00252 0.00000 -0.00661 -0.00661 2.09660 R16 2.09202 -0.00040 0.00000 -0.00102 -0.00102 2.09100 R17 2.70738 -0.00074 0.00000 -0.00255 -0.00266 2.70472 R18 2.09529 0.00033 0.00000 0.00085 0.00085 2.09614 R19 3.17312 0.00126 0.00000 0.00468 0.00477 3.17789 R20 3.15584 -0.12657 0.00000 -0.27525 -0.27525 2.88059 A1 2.09814 -0.00007 0.00000 -0.00003 -0.00003 2.09811 A2 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A3 2.09279 0.00007 0.00000 0.00018 0.00017 2.09296 A4 2.09962 -0.00028 0.00000 -0.00057 -0.00060 2.09902 A5 2.08986 0.00018 0.00000 0.00051 0.00052 2.09038 A6 2.09367 0.00010 0.00000 0.00009 0.00010 2.09377 A7 2.08225 0.00049 0.00000 0.00031 0.00034 2.08260 A8 2.09652 0.00062 0.00000 0.00078 0.00092 2.09744 A9 2.10398 -0.00111 0.00000 -0.00091 -0.00110 2.10288 A10 2.09507 0.00003 0.00000 0.00161 0.00164 2.09671 A11 2.08072 -0.00012 0.00000 -0.00425 -0.00443 2.07630 A12 2.10673 0.00007 0.00000 0.00249 0.00263 2.10936 A13 2.09846 -0.00018 0.00000 -0.00113 -0.00117 2.09730 A14 2.09334 0.00016 0.00000 0.00088 0.00090 2.09423 A15 2.09138 0.00002 0.00000 0.00025 0.00026 2.09165 A16 2.09264 0.00000 0.00000 -0.00023 -0.00023 2.09242 A17 2.09528 0.00000 0.00000 0.00012 0.00012 2.09540 A18 2.09525 -0.00001 0.00000 0.00009 0.00009 2.09534 A19 1.96175 -0.00168 0.00000 -0.01342 -0.01334 1.94841 A20 1.98150 0.00072 0.00000 0.00907 0.00924 1.99074 A21 1.91811 0.00186 0.00000 0.01213 0.01202 1.93012 A22 1.87167 0.00234 0.00000 0.00832 0.00814 1.87980 A23 1.82812 0.00085 0.00000 0.00631 0.00638 1.83451 A24 1.89520 -0.00422 0.00000 -0.02340 -0.02326 1.87194 A25 1.96483 -0.00009 0.00000 -0.00065 -0.00073 1.96410 A26 1.90115 0.00273 0.00000 0.01423 0.01426 1.91542 A27 1.97782 -0.00033 0.00000 -0.00031 -0.00022 1.97759 A28 1.91537 -0.00033 0.00000 -0.00316 -0.00319 1.91218 A29 1.90191 0.00050 0.00000 0.00190 0.00188 1.90379 A30 1.79482 -0.00268 0.00000 -0.01308 -0.01310 1.78171 A31 2.08412 -0.00755 0.00000 -0.02098 -0.02049 2.06363 A32 1.77650 0.00518 0.00000 0.01047 0.00982 1.78631 A33 1.95935 -0.01609 0.00000 -0.09296 -0.09456 1.86479 A34 1.95935 -0.00440 0.00000 -0.04975 -0.05283 1.90651 D1 0.00439 0.00001 0.00000 0.00061 0.00059 0.00498 D2 3.13731 0.00003 0.00000 0.00446 0.00447 -3.14140 D3 -3.13570 -0.00003 0.00000 -0.00185 -0.00187 -3.13757 D4 -0.00278 -0.00001 0.00000 0.00200 0.00201 -0.00077 D5 0.01081 0.00022 0.00000 0.00108 0.00106 0.01187 D6 -3.13670 -0.00008 0.00000 -0.00201 -0.00201 -3.13870 D7 -3.13229 0.00026 0.00000 0.00355 0.00352 -3.12876 D8 0.00339 -0.00005 0.00000 0.00045 0.00046 0.00385 D9 -0.01696 -0.00038 0.00000 -0.00216 -0.00209 -0.01905 D10 3.09358 -0.00033 0.00000 0.00439 0.00440 3.09798 D11 3.13332 -0.00041 0.00000 -0.00602 -0.00598 3.12734 D12 -0.03932 -0.00036 0.00000 0.00053 0.00051 -0.03882 D13 0.01449 0.00052 0.00000 0.00203 0.00196 0.01646 D14 -3.08818 0.00109 0.00000 0.00636 0.00618 -3.08199 D15 -3.09591 0.00044 0.00000 -0.00457 -0.00458 -3.10050 D16 0.08460 0.00101 0.00000 -0.00025 -0.00036 0.08424 D17 0.33773 0.00040 0.00000 0.00361 0.00349 0.34122 D18 2.46607 0.00276 0.00000 0.01120 0.01093 2.47699 D19 -1.69083 -0.00083 0.00000 -0.00381 -0.00388 -1.69471 D20 -2.83530 0.00048 0.00000 0.01026 0.01008 -2.82522 D21 -0.70697 0.00284 0.00000 0.01785 0.01752 -0.68945 D22 1.41932 -0.00075 0.00000 0.00284 0.00271 1.42203 D23 0.00054 -0.00029 0.00000 -0.00035 -0.00032 0.00022 D24 -3.13883 0.00011 0.00000 0.00221 0.00220 -3.13663 D25 3.10262 -0.00087 0.00000 -0.00490 -0.00479 3.09784 D26 -0.03675 -0.00047 0.00000 -0.00234 -0.00226 -0.03901 D27 -1.28905 -0.00029 0.00000 -0.00513 -0.00507 -1.29412 D28 0.83955 0.00116 0.00000 0.00043 0.00051 0.84005 D29 2.82576 -0.00062 0.00000 -0.00692 -0.00684 2.81892 D30 1.89173 0.00029 0.00000 -0.00075 -0.00079 1.89094 D31 -2.26286 0.00173 0.00000 0.00481 0.00478 -2.25808 D32 -0.27664 -0.00005 0.00000 -0.00255 -0.00257 -0.27921 D33 -0.01325 -0.00008 0.00000 -0.00121 -0.00119 -0.01444 D34 3.13426 0.00023 0.00000 0.00188 0.00188 3.13613 D35 3.12613 -0.00048 0.00000 -0.00377 -0.00371 3.12241 D36 -0.00955 -0.00017 0.00000 -0.00067 -0.00065 -0.01020 D37 0.41461 -0.00473 0.00000 -0.02465 -0.02415 0.39047 D38 -1.68393 0.00511 0.00000 0.07258 0.07165 -1.61228 D39 2.59228 -0.00465 0.00000 -0.02952 -0.02889 2.56339 D40 0.49374 0.00519 0.00000 0.06771 0.06691 0.56064 D41 -1.72438 -0.00452 0.00000 -0.02926 -0.02868 -1.75306 D42 2.46026 0.00532 0.00000 0.06797 0.06711 2.52737 D43 -1.10384 -0.00121 0.00000 -0.00555 -0.00545 -1.10928 D44 1.05446 0.00026 0.00000 0.00097 0.00102 1.05548 D45 3.07643 -0.00068 0.00000 -0.00487 -0.00475 3.07168 D46 0.46659 0.00310 0.00000 0.01372 0.01320 0.47980 D47 2.56514 -0.01495 0.00000 -0.11385 -0.11331 2.45183 Item Value Threshold Converged? Maximum Force 0.126573 0.000450 NO RMS Force 0.012947 0.000300 NO Maximum Displacement 0.352317 0.001800 NO RMS Displacement 0.044863 0.001200 NO Predicted change in Energy=-2.367760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566608 0.043332 -0.005122 2 6 0 1.840380 -0.514331 0.115832 3 6 0 2.958324 0.311468 0.321782 4 6 0 2.783162 1.705547 0.381488 5 6 0 1.502681 2.259356 0.256297 6 6 0 0.394714 1.430263 0.071989 7 1 0 4.346453 -1.326852 0.120582 8 1 0 -0.296272 -0.603343 -0.160951 9 1 0 1.965836 -1.594159 0.054557 10 6 0 4.305046 -0.287323 0.505569 11 6 0 3.991440 2.584438 0.524139 12 1 0 1.370199 3.340006 0.298259 13 1 0 -0.600267 1.862331 -0.019994 14 1 0 4.419018 2.555221 1.544277 15 8 0 4.988824 2.193054 -0.424857 16 16 0 5.654589 0.654627 -0.290652 17 1 0 3.802361 3.639949 0.240343 18 1 0 4.552112 -0.368320 1.584147 19 8 0 5.842271 0.065359 -1.683908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395749 0.000000 3 C 2.428800 1.405047 0.000000 4 C 2.797416 2.426370 1.406309 0.000000 5 C 2.419780 2.797698 2.432582 1.400718 0.000000 6 C 1.399668 2.423493 2.808237 2.424099 1.396050 7 H 4.022492 2.634504 2.156728 3.421607 4.578903 8 H 1.089510 2.156343 3.415011 3.886917 3.406665 9 H 2.154711 1.088816 2.165145 3.415108 3.886488 10 C 3.787619 2.505594 1.485256 2.510589 3.794860 11 C 4.297303 3.794225 2.504930 1.500912 2.524152 12 H 3.406737 3.887193 3.419757 2.162140 1.089549 13 H 2.161151 3.409359 3.896865 3.410771 2.157859 14 H 4.852967 4.255816 2.943221 2.179460 3.201789 15 O 4.934924 4.187478 2.867188 2.398499 3.552684 16 S 5.132520 4.009972 2.786159 3.130703 4.484713 17 H 4.844172 4.595967 3.434796 2.191027 2.682317 18 H 4.310392 3.087192 2.143790 2.979345 4.238738 19 O 5.536374 4.426086 3.521437 4.039087 5.235462 6 7 8 9 10 6 C 0.000000 7 H 4.818744 0.000000 8 H 2.160387 4.707188 0.000000 9 H 3.408204 2.396487 2.478970 0.000000 10 C 4.292876 1.109302 4.660068 2.717192 0.000000 11 C 3.804340 3.948048 5.386629 4.667360 2.888893 12 H 2.156360 5.537980 4.305577 4.975958 4.670527 13 H 1.088637 5.887333 2.488338 4.305550 5.381386 14 H 4.430371 4.135536 5.926068 5.045267 3.028524 15 O 4.683434 3.619376 5.985124 4.869422 2.735966 16 S 5.329110 2.409687 6.083753 4.333948 1.828252 17 H 4.064864 4.997949 5.913151 5.550066 3.968186 18 H 4.775508 1.761562 5.158238 3.245173 1.109474 19 O 5.884048 2.726152 6.359896 4.561032 2.698380 11 12 13 14 15 11 C 0.000000 12 H 2.737300 0.000000 13 H 4.679882 2.483454 0.000000 14 H 1.106507 3.385816 5.302854 0.000000 15 O 1.431275 3.864304 5.613486 2.081665 0.000000 16 S 2.674719 5.090587 6.376130 2.916481 1.681669 17 H 1.109231 2.451272 4.755085 1.804756 1.985873 18 H 3.186966 5.052699 5.839185 2.926841 3.284425 19 O 3.827114 5.886572 6.892316 4.318129 2.615467 16 17 18 19 16 S 0.000000 17 H 3.553147 0.000000 18 H 2.403487 4.293502 0.000000 19 O 1.524343 4.543311 3.540166 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 -2.849152 -1.055692 -0.255387 2 6 0 -1.585383 -1.507567 0.127773 3 6 0 -0.550908 -0.590114 0.377372 4 6 0 -0.795868 0.785111 0.214726 5 6 0 -2.065432 1.232174 -0.173026 6 6 0 -3.093245 0.314971 -0.399509 7 1 0 0.924102 -2.145796 0.613331 8 1 0 -3.647670 -1.772596 -0.443669 9 1 0 -1.403416 -2.575444 0.237543 10 6 0 0.777038 -1.069590 0.838509 11 6 0 0.335128 1.752676 0.408124 12 1 0 -2.251396 2.297857 -0.302852 13 1 0 -4.080636 0.664773 -0.695864 14 1 0 0.601314 1.886336 1.473787 15 8 0 1.483431 1.306086 -0.320233 16 16 0 2.189267 -0.154095 0.124378 17 1 0 0.144621 2.746842 -0.045458 18 1 0 0.858385 -0.991315 1.942225 19 8 0 2.615738 -0.908205 -1.129840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0929557 0.7263593 0.5972822 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 341.1054275244 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.005461 -0.006426 0.006631 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.679338953483E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9980 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 0.000123034 -0.000052376 -0.000003510 2 6 -0.000466789 -0.000264249 0.000482913 3 6 -0.000376059 -0.001848621 0.000111468 4 6 -0.000304673 0.000976720 0.000161457 5 6 -0.000146744 0.000203337 0.000012465 6 6 -0.000063417 0.000071454 0.000070284 7 1 -0.000492306 -0.000515075 -0.000649516 8 1 0.000068798 0.000041991 -0.000064332 9 1 0.000050376 0.000056456 -0.000300178 10 6 0.000130653 -0.000725764 0.002299436 11 6 -0.000952414 -0.002203173 -0.001987209 12 1 0.000028941 -0.000110783 -0.000096316 13 1 0.000098926 -0.000054795 -0.000024211 14 1 -0.000314770 0.000074046 0.000013917 15 8 0.000475931 0.008420886 -0.000095382 16 16 0.012885949 -0.025792352 -0.045108827 17 1 -0.000333608 0.000531176 -0.000198671 18 1 -0.000818642 0.000442946 -0.000378615 19 8 -0.009593187 0.020748177 0.045754826 ------------------------------------------------------------------- Cartesian Forces: Max 0.045754826 RMS 0.009891239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051021888 RMS 0.005170011 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.93D-02 DEPred=-2.37D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0417D+00 Trust test= 1.24D+00 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.01287 0.01453 0.01655 0.02071 Eigenvalues --- 0.02087 0.02104 0.02117 0.02117 0.02126 Eigenvalues --- 0.02131 0.04154 0.06113 0.06420 0.06971 Eigenvalues --- 0.07291 0.10265 0.11432 0.11639 0.11939 Eigenvalues --- 0.15776 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18787 0.21999 0.22298 0.22800 0.23519 Eigenvalues --- 0.23961 0.24644 0.26828 0.31304 0.32291 Eigenvalues --- 0.32734 0.32915 0.33035 0.33058 0.34870 Eigenvalues --- 0.34899 0.34995 0.35003 0.37164 0.39017 Eigenvalues --- 0.40483 0.41500 0.44342 0.45293 0.45847 Eigenvalues --- 0.46186 RFO step: Lambda=-2.48303036D-03 EMin= 7.43354888D-03 Quartic linear search produced a step of 0.39557. Iteration 1 RMS(Cart)= 0.01761522 RMS(Int)= 0.00030150 Iteration 2 RMS(Cart)= 0.00034613 RMS(Int)= 0.00019677 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00019677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63758 -0.00012 0.00013 -0.00078 -0.00064 2.63694 R2 2.64499 0.00009 0.00013 -0.00028 -0.00015 2.64484 R3 2.05888 -0.00007 0.00019 -0.00053 -0.00034 2.05854 R4 2.65515 0.00025 -0.00029 0.00128 0.00099 2.65614 R5 2.05756 -0.00003 0.00034 -0.00057 -0.00024 2.05733 R6 2.65754 0.00144 -0.00169 0.00639 0.00464 2.66218 R7 2.80673 0.00046 0.00124 -0.00139 -0.00017 2.80655 R8 2.64697 0.00007 -0.00009 0.00058 0.00049 2.64746 R9 2.83631 0.00049 -0.00102 0.00436 0.00330 2.83961 R10 2.63815 -0.00001 -0.00004 -0.00011 -0.00015 2.63800 R11 2.05895 -0.00012 0.00003 -0.00051 -0.00048 2.05847 R12 2.05723 -0.00011 0.00015 -0.00064 -0.00048 2.05674 R13 2.09628 0.00069 0.00250 -0.00044 0.00207 2.09834 R14 3.45490 0.00210 -0.00984 0.02734 0.01760 3.47250 R15 2.09660 -0.00058 -0.00261 0.00100 -0.00161 2.09499 R16 2.09100 -0.00011 -0.00040 0.00007 -0.00033 2.09066 R17 2.70472 0.00025 -0.00105 0.00244 0.00130 2.70602 R18 2.09614 0.00061 0.00034 0.00215 0.00249 2.09863 R19 3.17789 0.00646 0.00189 0.02200 0.02395 3.20184 R20 2.88059 -0.05102 -0.10888 -0.04166 -0.15054 2.73005 A1 2.09811 0.00019 -0.00001 0.00031 0.00030 2.09840 A2 2.09211 -0.00010 -0.00006 -0.00010 -0.00015 2.09196 A3 2.09296 -0.00009 0.00007 -0.00021 -0.00014 2.09282 A4 2.09902 -0.00002 -0.00024 0.00046 0.00022 2.09924 A5 2.09038 0.00003 0.00021 -0.00025 -0.00004 2.09035 A6 2.09377 0.00000 0.00004 -0.00022 -0.00018 2.09359 A7 2.08260 -0.00017 0.00014 -0.00032 -0.00018 2.08242 A8 2.09744 -0.00011 0.00036 -0.00228 -0.00187 2.09557 A9 2.10288 0.00029 -0.00044 0.00268 0.00216 2.10504 A10 2.09671 -0.00017 0.00065 -0.00240 -0.00174 2.09497 A11 2.07630 0.00039 -0.00175 0.00818 0.00634 2.08263 A12 2.10936 -0.00022 0.00104 -0.00537 -0.00428 2.10507 A13 2.09730 0.00001 -0.00046 0.00143 0.00096 2.09826 A14 2.09423 -0.00001 0.00035 -0.00096 -0.00061 2.09363 A15 2.09165 0.00000 0.00010 -0.00046 -0.00035 2.09130 A16 2.09242 0.00016 -0.00009 0.00048 0.00039 2.09281 A17 2.09540 -0.00010 0.00005 -0.00037 -0.00032 2.09507 A18 2.09534 -0.00007 0.00003 -0.00009 -0.00006 2.09528 A19 1.94841 -0.00104 -0.00528 -0.00885 -0.01416 1.93425 A20 1.99074 0.00014 0.00365 -0.00784 -0.00423 1.98651 A21 1.93012 0.00000 0.00475 -0.00366 0.00106 1.93118 A22 1.87980 0.00053 0.00322 -0.00472 -0.00168 1.87812 A23 1.83451 0.00039 0.00252 0.00092 0.00344 1.83795 A24 1.87194 0.00004 -0.00920 0.02609 0.01695 1.88890 A25 1.96410 -0.00098 -0.00029 -0.00799 -0.00831 1.95579 A26 1.91542 0.00131 0.00564 0.00699 0.01265 1.92807 A27 1.97759 0.00004 -0.00009 -0.00413 -0.00427 1.97332 A28 1.91218 0.00015 -0.00126 0.00011 -0.00121 1.91097 A29 1.90379 0.00017 0.00074 -0.00362 -0.00294 1.90086 A30 1.78171 -0.00063 -0.00518 0.01052 0.00539 1.78710 A31 2.06363 -0.00156 -0.00810 0.00336 -0.00476 2.05887 A32 1.78631 0.00026 0.00388 0.00596 0.00947 1.79579 A33 1.86479 -0.00178 -0.03740 0.05679 0.01857 1.88336 A34 1.90651 -0.00185 -0.02090 0.03612 0.01381 1.92032 D1 0.00498 -0.00002 0.00023 -0.00024 0.00000 0.00497 D2 -3.14140 0.00008 0.00177 -0.00116 0.00063 -3.14077 D3 -3.13757 -0.00004 -0.00074 0.00186 0.00111 -3.13647 D4 -0.00077 0.00006 0.00079 0.00094 0.00175 0.00098 D5 0.01187 0.00012 0.00042 0.00095 0.00135 0.01322 D6 -3.13870 -0.00001 -0.00079 0.00298 0.00218 -3.13652 D7 -3.12876 0.00014 0.00139 -0.00115 0.00024 -3.12852 D8 0.00385 0.00001 0.00018 0.00088 0.00107 0.00492 D9 -0.01905 -0.00018 -0.00083 -0.00182 -0.00261 -0.02166 D10 3.09798 -0.00005 0.00174 0.00170 0.00349 3.10147 D11 3.12734 -0.00027 -0.00237 -0.00089 -0.00325 3.12409 D12 -0.03882 -0.00015 0.00020 0.00263 0.00285 -0.03597 D13 0.01646 0.00028 0.00078 0.00318 0.00389 0.02035 D14 -3.08199 0.00031 0.00245 -0.00736 -0.00504 -3.08703 D15 -3.10050 0.00016 -0.00181 -0.00029 -0.00218 -3.10268 D16 0.08424 0.00019 -0.00014 -0.01082 -0.01111 0.07313 D17 0.34122 0.00033 0.00138 0.01704 0.01832 0.35954 D18 2.47699 0.00033 0.00432 -0.00202 0.00218 2.47917 D19 -1.69471 0.00049 -0.00154 0.02370 0.02211 -1.67260 D20 -2.82522 0.00045 0.00399 0.02056 0.02447 -2.80076 D21 -0.68945 0.00045 0.00693 0.00150 0.00832 -0.68113 D22 1.42203 0.00061 0.00107 0.02722 0.02825 1.45028 D23 0.00022 -0.00018 -0.00013 -0.00251 -0.00259 -0.00238 D24 -3.13663 -0.00002 0.00087 -0.00495 -0.00406 -3.14069 D25 3.09784 -0.00020 -0.00189 0.00857 0.00672 3.10456 D26 -0.03901 -0.00004 -0.00089 0.00613 0.00525 -0.03376 D27 -1.29412 -0.00003 -0.00200 0.00375 0.00176 -1.29236 D28 0.84005 0.00043 0.00020 0.00342 0.00352 0.84357 D29 2.81892 0.00049 -0.00271 0.01836 0.01562 2.83454 D30 1.89094 0.00000 -0.00031 -0.00695 -0.00729 1.88364 D31 -2.25808 0.00046 0.00189 -0.00728 -0.00553 -2.26361 D32 -0.27921 0.00052 -0.00102 0.00767 0.00657 -0.27263 D33 -0.01444 -0.00002 -0.00047 0.00043 -0.00004 -0.01449 D34 3.13613 0.00011 0.00074 -0.00160 -0.00087 3.13526 D35 3.12241 -0.00018 -0.00147 0.00286 0.00142 3.12383 D36 -0.01020 -0.00005 -0.00026 0.00083 0.00059 -0.00961 D37 0.39047 -0.00031 -0.00955 0.02206 0.01282 0.40329 D38 -1.61228 0.00231 0.02834 -0.04231 -0.01434 -1.62662 D39 2.56339 -0.00116 -0.01143 0.00156 -0.00957 2.55383 D40 0.56064 0.00146 0.02647 -0.06281 -0.03673 0.52392 D41 -1.75306 -0.00044 -0.01135 0.01281 0.00177 -1.75130 D42 2.52737 0.00218 0.02655 -0.05156 -0.02539 2.50198 D43 -1.10928 0.00112 -0.00216 0.03389 0.03175 -1.07753 D44 1.05548 0.00087 0.00040 0.02861 0.02898 1.08446 D45 3.07168 0.00081 -0.00188 0.02975 0.02782 3.09950 D46 0.47980 -0.00090 0.00522 -0.03865 -0.03370 0.44610 D47 2.45183 -0.00349 -0.04482 0.04211 -0.00242 2.44942 Item Value Threshold Converged? Maximum Force 0.051022 0.000450 NO RMS Force 0.005170 0.000300 NO Maximum Displacement 0.105659 0.001800 NO RMS Displacement 0.017548 0.001200 NO Predicted change in Energy=-4.715702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565126 0.042624 0.003026 2 6 0 1.837563 -0.517483 0.122802 3 6 0 2.958727 0.306554 0.321755 4 6 0 2.787355 1.703937 0.372471 5 6 0 1.506548 2.258210 0.249789 6 6 0 0.396466 1.430190 0.074188 7 1 0 4.329286 -1.330861 0.094471 8 1 0 -0.299679 -0.602726 -0.146232 9 1 0 1.960208 -1.597728 0.065547 10 6 0 4.303863 -0.297334 0.499630 11 6 0 3.993632 2.588690 0.514203 12 1 0 1.375579 3.338917 0.288335 13 1 0 -0.597988 1.863432 -0.014897 14 1 0 4.411752 2.560258 1.538086 15 8 0 5.005463 2.210270 -0.425752 16 16 0 5.655314 0.649911 -0.308428 17 1 0 3.793362 3.645119 0.236413 18 1 0 4.547471 -0.399011 1.576366 19 8 0 5.857428 0.097653 -1.627996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395408 0.000000 3 C 2.429109 1.405570 0.000000 4 C 2.799062 2.428815 1.408765 0.000000 5 C 2.419914 2.798243 2.433713 1.400977 0.000000 6 C 1.399588 2.423335 2.808741 2.424925 1.395971 7 H 4.007958 2.621272 2.147375 3.415382 4.568742 8 H 1.089331 2.155795 3.415115 3.888383 3.406500 9 H 2.154279 1.088692 2.165404 3.417508 3.886902 10 C 3.786864 2.504615 1.485164 2.514170 3.797129 11 C 4.300977 3.801334 2.513207 1.502658 2.522839 12 H 3.406432 3.887499 3.420920 2.161793 1.089296 13 H 2.160670 3.408757 3.897104 3.411164 2.157540 14 H 4.846795 4.254640 2.944474 2.174997 3.192359 15 O 4.959751 4.216294 2.893446 2.411128 3.563854 16 S 5.135739 4.015469 2.790449 3.130460 4.484472 17 H 4.842927 4.600577 3.442370 2.190605 2.674549 18 H 4.304592 3.077415 2.143823 2.994955 4.250628 19 O 5.538205 4.427527 3.499662 4.000920 5.208093 6 7 8 9 10 6 C 0.000000 7 H 4.805298 0.000000 8 H 2.160080 4.692061 0.000000 9 H 3.407880 2.384237 2.478299 0.000000 10 C 4.293378 1.110396 4.658648 2.715174 0.000000 11 C 3.804647 3.956226 5.390160 4.675703 2.902687 12 H 2.155866 5.528905 4.304867 4.976131 4.673522 13 H 1.088381 5.873117 2.487604 4.304702 5.381616 14 H 4.420699 4.151100 5.919373 5.046512 3.042345 15 O 4.701204 3.642453 6.011290 4.900592 2.763450 16 S 5.330170 2.417465 6.087475 4.341146 1.837567 17 H 4.058464 5.006769 5.911310 5.556716 3.984072 18 H 4.778426 1.764075 5.148175 3.226984 1.108622 19 O 5.873261 2.709753 6.371508 4.575011 2.663901 11 12 13 14 15 11 C 0.000000 12 H 2.732774 0.000000 13 H 4.678559 2.482734 0.000000 14 H 1.106331 3.374394 5.291013 0.000000 15 O 1.431964 3.867793 5.629188 2.081261 0.000000 16 S 2.682680 5.089500 6.376722 2.933511 1.694341 17 H 1.110548 2.437649 4.745684 1.803797 1.991593 18 H 3.218895 5.068730 5.841790 2.962627 3.320630 19 O 3.777303 5.853638 6.884218 4.263623 2.575730 16 17 18 19 16 S 0.000000 17 H 3.568611 0.000000 18 H 2.424872 4.326562 0.000000 19 O 1.444679 4.507871 3.497227 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 -2.859763 -1.040845 -0.260912 2 6 0 -1.599044 -1.506413 0.114582 3 6 0 -0.555795 -0.599676 0.369701 4 6 0 -0.789290 0.781161 0.216775 5 6 0 -2.057592 1.240106 -0.162058 6 6 0 -3.093313 0.332866 -0.392136 7 1 0 0.898499 -2.168606 0.556002 8 1 0 -3.664718 -1.749396 -0.452338 9 1 0 -1.425489 -2.576606 0.213652 10 6 0 0.769586 -1.097395 0.818425 11 6 0 0.344300 1.746268 0.420548 12 1 0 -2.236522 2.308029 -0.280762 13 1 0 -4.079118 0.692805 -0.680588 14 1 0 0.601604 1.865154 1.489954 15 8 0 1.502532 1.318729 -0.304870 16 16 0 2.189348 -0.175263 0.103862 17 1 0 0.146338 2.748233 -0.015565 18 1 0 0.849451 -1.055102 1.923358 19 8 0 2.613199 -0.868320 -1.090760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1104957 0.7271703 0.5960489 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 341.3933155310 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006286 0.000209 0.001855 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.712160411157E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9979 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 -0.000156209 0.000118419 0.000042878 2 6 0.000076185 0.000241464 0.000504368 3 6 -0.000175776 0.000814220 0.000115330 4 6 0.000477621 -0.000707653 -0.000147052 5 6 0.000357179 -0.000091856 0.000059037 6 6 -0.000151587 -0.000106198 0.000043784 7 1 0.000715767 0.000136524 0.000250758 8 1 0.000000943 0.000021349 -0.000083862 9 1 0.000041139 0.000078461 -0.000170663 10 6 -0.002250877 -0.000223830 0.000520345 11 6 -0.000939900 -0.002157816 -0.002956914 12 1 -0.000003300 0.000025294 -0.000163728 13 1 0.000025015 -0.000002878 -0.000062555 14 1 0.000182377 0.000003880 -0.000016647 15 8 -0.002178281 0.004805772 0.003005992 16 16 0.005544239 -0.000499657 0.012477422 17 1 0.000066959 -0.000323942 -0.000264596 18 1 0.000158763 0.001278720 -0.001416074 19 8 -0.001790256 -0.003410273 -0.011737824 ------------------------------------------------------------------- Cartesian Forces: Max 0.012477422 RMS 0.002656912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011774495 RMS 0.001434747 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.28D-03 DEPred=-4.72D-03 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.4853D-01 5.5597D-01 Trust test= 6.96D-01 RLast= 1.85D-01 DXMaxT set to 5.56D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00742 0.01284 0.01447 0.01654 0.02066 Eigenvalues --- 0.02084 0.02091 0.02104 0.02117 0.02119 Eigenvalues --- 0.02129 0.04191 0.05910 0.06419 0.06894 Eigenvalues --- 0.07312 0.10235 0.11362 0.11698 0.11976 Eigenvalues --- 0.15918 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19016 0.21999 0.22284 0.22776 0.23446 Eigenvalues --- 0.23950 0.24645 0.31252 0.32175 0.32732 Eigenvalues --- 0.32914 0.32930 0.33035 0.34870 0.34898 Eigenvalues --- 0.34992 0.35000 0.35251 0.38316 0.40405 Eigenvalues --- 0.41501 0.44336 0.45280 0.45843 0.46184 Eigenvalues --- 0.46844 RFO step: Lambda=-1.31458276D-03 EMin= 7.41900972D-03 Quartic linear search produced a step of -0.16869. Iteration 1 RMS(Cart)= 0.03960050 RMS(Int)= 0.00162037 Iteration 2 RMS(Cart)= 0.00167095 RMS(Int)= 0.00020354 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00020353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63694 0.00012 0.00011 0.00033 0.00046 2.63740 R2 2.64484 -0.00028 0.00003 -0.00001 0.00007 2.64491 R3 2.05854 0.00000 0.00006 -0.00006 0.00000 2.05853 R4 2.65614 -0.00009 -0.00017 -0.00031 -0.00050 2.65564 R5 2.05733 -0.00006 0.00004 -0.00019 -0.00015 2.05718 R6 2.66218 -0.00156 -0.00078 -0.00432 -0.00506 2.65712 R7 2.80655 0.00010 0.00003 -0.00178 -0.00167 2.80489 R8 2.64746 -0.00018 -0.00008 -0.00048 -0.00059 2.64687 R9 2.83961 -0.00127 -0.00056 -0.00286 -0.00340 2.83621 R10 2.63800 -0.00003 0.00003 0.00023 0.00029 2.63829 R11 2.05847 0.00002 0.00008 -0.00003 0.00005 2.05852 R12 2.05674 -0.00002 0.00008 -0.00013 -0.00005 2.05670 R13 2.09834 -0.00020 -0.00035 -0.00014 -0.00049 2.09785 R14 3.47250 0.00062 -0.00297 0.00597 0.00296 3.47546 R15 2.09499 -0.00146 0.00027 -0.00411 -0.00384 2.09116 R16 2.09066 0.00005 0.00006 0.00008 0.00013 2.09080 R17 2.70602 -0.00247 -0.00022 -0.00430 -0.00454 2.70148 R18 2.09863 -0.00025 -0.00042 -0.00022 -0.00064 2.09799 R19 3.20184 0.00381 -0.00404 0.01446 0.01031 3.21215 R20 2.73005 0.01177 0.02540 -0.00032 0.02508 2.75513 A1 2.09840 -0.00017 -0.00005 -0.00016 -0.00019 2.09822 A2 2.09196 0.00011 0.00003 0.00017 0.00019 2.09215 A3 2.09282 0.00007 0.00002 -0.00001 0.00000 2.09282 A4 2.09924 0.00021 -0.00004 -0.00048 -0.00060 2.09864 A5 2.09035 -0.00007 0.00001 0.00042 0.00044 2.09079 A6 2.09359 -0.00013 0.00003 0.00010 0.00014 2.09373 A7 2.08242 -0.00018 0.00003 0.00060 0.00069 2.08310 A8 2.09557 -0.00005 0.00032 0.00475 0.00536 2.10093 A9 2.10504 0.00024 -0.00036 -0.00525 -0.00597 2.09908 A10 2.09497 0.00037 0.00029 0.00111 0.00142 2.09639 A11 2.08263 -0.00018 -0.00107 -0.00283 -0.00440 2.07823 A12 2.10507 -0.00019 0.00072 0.00245 0.00343 2.10850 A13 2.09826 0.00006 -0.00016 -0.00057 -0.00080 2.09746 A14 2.09363 -0.00001 0.00010 0.00038 0.00051 2.09414 A15 2.09130 -0.00005 0.00006 0.00020 0.00029 2.09159 A16 2.09281 -0.00028 -0.00007 -0.00034 -0.00038 2.09243 A17 2.09507 0.00014 0.00005 0.00016 0.00020 2.09527 A18 2.09528 0.00014 0.00001 0.00019 0.00019 2.09547 A19 1.93425 -0.00032 0.00239 -0.00044 0.00216 1.93641 A20 1.98651 0.00118 0.00071 0.00030 0.00046 1.98697 A21 1.93118 0.00042 -0.00018 0.00284 0.00277 1.93395 A22 1.87812 -0.00043 0.00028 -0.00600 -0.00552 1.87261 A23 1.83795 0.00037 -0.00058 0.00423 0.00358 1.84153 A24 1.88890 -0.00132 -0.00286 -0.00084 -0.00354 1.88536 A25 1.95579 -0.00018 0.00140 -0.00366 -0.00237 1.95342 A26 1.92807 0.00114 -0.00213 0.01147 0.00897 1.93705 A27 1.97332 -0.00019 0.00072 -0.00143 -0.00042 1.97290 A28 1.91097 -0.00050 0.00020 -0.00190 -0.00159 1.90938 A29 1.90086 0.00018 0.00050 -0.00094 -0.00046 1.90039 A30 1.78710 -0.00049 -0.00091 -0.00356 -0.00435 1.78275 A31 2.05887 0.00056 0.00080 0.01382 0.01378 2.07266 A32 1.79579 -0.00204 -0.00160 -0.00685 -0.00973 1.78606 A33 1.88336 -0.00139 -0.00313 -0.01728 -0.02069 1.86266 A34 1.92032 -0.00097 -0.00233 -0.02668 -0.02921 1.89111 D1 0.00497 0.00000 0.00000 -0.00341 -0.00340 0.00157 D2 -3.14077 0.00019 -0.00011 0.00859 0.00850 -3.13227 D3 -3.13647 -0.00011 -0.00019 -0.00696 -0.00715 3.13957 D4 0.00098 0.00007 -0.00029 0.00504 0.00476 0.00573 D5 0.01322 -0.00003 -0.00023 -0.00243 -0.00266 0.01056 D6 -3.13652 -0.00009 -0.00037 -0.00054 -0.00090 -3.13742 D7 -3.12852 0.00008 -0.00004 0.00112 0.00108 -3.12745 D8 0.00492 0.00003 -0.00018 0.00301 0.00284 0.00776 D9 -0.02166 0.00005 0.00044 0.00748 0.00792 -0.01374 D10 3.10147 0.00025 -0.00059 0.01369 0.01315 3.11461 D11 3.12409 -0.00013 0.00055 -0.00454 -0.00400 3.12009 D12 -0.03597 0.00007 -0.00048 0.00167 0.00122 -0.03474 D13 0.02035 -0.00009 -0.00066 -0.00580 -0.00646 0.01389 D14 -3.08703 -0.00009 0.00085 -0.03018 -0.02931 -3.11634 D15 -3.10268 -0.00029 0.00037 -0.01215 -0.01180 -3.11448 D16 0.07313 -0.00029 0.00187 -0.03654 -0.03465 0.03848 D17 0.35954 0.00021 -0.00309 -0.01611 -0.01915 0.34040 D18 2.47917 0.00025 -0.00037 -0.02406 -0.02441 2.45476 D19 -1.67260 -0.00031 -0.00373 -0.02279 -0.02661 -1.69921 D20 -2.80076 0.00040 -0.00413 -0.00975 -0.01380 -2.81456 D21 -0.68113 0.00045 -0.00140 -0.01770 -0.01906 -0.70019 D22 1.45028 -0.00011 -0.00477 -0.01644 -0.02126 1.42902 D23 -0.00238 0.00006 0.00044 0.00006 0.00049 -0.00189 D24 -3.14069 0.00011 0.00068 -0.00149 -0.00083 -3.14151 D25 3.10456 0.00007 -0.00113 0.02465 0.02359 3.12814 D26 -0.03376 0.00012 -0.00089 0.02311 0.02227 -0.01148 D27 -1.29236 -0.00006 -0.00030 0.02293 0.02272 -1.26964 D28 0.84357 -0.00002 -0.00059 0.02615 0.02546 0.86902 D29 2.83454 -0.00002 -0.00264 0.02813 0.02550 2.86004 D30 1.88364 -0.00008 0.00123 -0.00158 -0.00025 1.88339 D31 -2.26361 -0.00003 0.00093 0.00164 0.00248 -2.26113 D32 -0.27263 -0.00004 -0.00111 0.00363 0.00252 -0.27011 D33 -0.01449 -0.00001 0.00001 0.00409 0.00410 -0.01038 D34 3.13526 0.00005 0.00015 0.00219 0.00234 3.13760 D35 3.12383 -0.00006 -0.00024 0.00563 0.00542 3.12925 D36 -0.00961 0.00000 -0.00010 0.00374 0.00365 -0.00596 D37 0.40329 -0.00033 -0.00216 0.07357 0.07130 0.47459 D38 -1.62662 0.00231 0.00242 0.11413 0.11646 -1.51016 D39 2.55383 -0.00027 0.00161 0.06880 0.07033 2.62415 D40 0.52392 0.00238 0.00620 0.10936 0.11549 0.63940 D41 -1.75130 -0.00070 -0.00030 0.07033 0.07005 -1.68124 D42 2.50198 0.00194 0.00428 0.11089 0.11521 2.61719 D43 -1.07753 0.00013 -0.00536 0.04849 0.04360 -1.03394 D44 1.08446 0.00033 -0.00489 0.05032 0.04560 1.13005 D45 3.09950 0.00009 -0.00469 0.04670 0.04228 -3.14141 D46 0.44610 -0.00037 0.00569 -0.08938 -0.08359 0.36250 D47 2.44942 -0.00341 0.00041 -0.12385 -0.12323 2.32619 Item Value Threshold Converged? Maximum Force 0.011774 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.269929 0.001800 NO RMS Displacement 0.039663 0.001200 NO Predicted change in Energy=-8.988498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572134 0.039498 -0.000731 2 6 0 1.842782 -0.521036 0.137491 3 6 0 2.963490 0.304630 0.330281 4 6 0 2.793676 1.699973 0.365702 5 6 0 1.515723 2.256141 0.226535 6 6 0 0.405522 1.428253 0.049846 7 1 0 4.339418 -1.332906 0.132785 8 1 0 -0.292154 -0.606117 -0.151811 9 1 0 1.965572 -1.601581 0.088343 10 6 0 4.311352 -0.289853 0.511803 11 6 0 3.999065 2.577205 0.539126 12 1 0 1.386591 3.337427 0.254220 13 1 0 -0.587111 1.862231 -0.054372 14 1 0 4.396756 2.533560 1.570660 15 8 0 5.030636 2.217951 -0.383070 16 16 0 5.653346 0.636960 -0.338186 17 1 0 3.806610 3.637669 0.272783 18 1 0 4.569481 -0.358151 1.585698 19 8 0 5.714588 0.128767 -1.703326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395654 0.000000 3 C 2.428672 1.405304 0.000000 4 C 2.797624 2.426759 1.406085 0.000000 5 C 2.419817 2.797786 2.432116 1.400662 0.000000 6 C 1.399628 2.423452 2.807912 2.424227 1.396124 7 H 4.011702 2.625329 2.147954 3.412026 4.567636 8 H 1.089329 2.156127 3.414834 3.886929 3.406477 9 H 2.154703 1.088610 2.165183 3.415106 3.886320 10 C 3.788524 2.507468 1.484282 2.506809 3.791966 11 C 4.298286 3.796046 2.506119 1.500858 2.523447 12 H 3.406563 3.887090 3.419101 2.161844 1.089321 13 H 2.160806 3.408981 3.896261 3.410647 2.157773 14 H 4.828804 4.231703 2.925905 2.171786 3.191236 15 O 4.976955 4.235026 2.905643 2.415150 3.567589 16 S 5.127334 4.010938 2.791526 3.131001 4.478904 17 H 4.845975 4.601060 3.438504 2.188455 2.675616 18 H 4.318989 3.091718 2.143492 2.979555 4.243499 19 O 5.417715 4.336097 3.425642 3.909129 5.087293 6 7 8 9 10 6 C 0.000000 7 H 4.806913 0.000000 8 H 2.160111 4.696879 0.000000 9 H 3.408098 2.389416 2.479102 0.000000 10 C 4.291946 1.110136 4.661831 2.720779 0.000000 11 C 3.804344 3.945874 5.387531 4.669107 2.884145 12 H 2.156202 5.526838 4.305181 4.975594 4.666662 13 H 1.088357 5.874914 2.487817 4.305177 5.380238 14 H 4.411862 4.125570 5.900030 5.020689 3.016642 15 O 4.711976 3.654103 6.030003 4.919927 2.758124 16 S 5.321313 2.414248 6.076919 4.335052 1.839133 17 H 4.061849 5.001009 5.915223 5.556364 3.967029 18 H 4.784206 1.764662 5.168744 3.250928 1.106592 19 O 5.740074 2.720089 6.247255 4.501034 2.655392 11 12 13 14 15 11 C 0.000000 12 H 2.735714 0.000000 13 H 4.679364 2.483331 0.000000 14 H 1.106402 3.382353 5.284917 0.000000 15 O 1.429563 3.865027 5.638587 2.078094 0.000000 16 S 2.696456 5.084158 6.365937 2.969815 1.699798 17 H 1.110208 2.438644 4.750158 1.803279 1.985946 18 H 3.168123 5.055781 5.848963 2.896904 3.274906 19 O 3.737173 5.732280 6.740576 4.270678 2.564284 16 17 18 19 16 S 0.000000 17 H 3.576027 0.000000 18 H 2.422053 4.274610 0.000000 19 O 1.457950 4.456206 3.516537 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 -2.852486 -1.028459 -0.247686 2 6 0 -1.599522 -1.495554 0.152003 3 6 0 -0.550893 -0.591517 0.392781 4 6 0 -0.772233 0.785078 0.210931 5 6 0 -2.032116 1.247326 -0.190162 6 6 0 -3.072762 0.343767 -0.413314 7 1 0 0.894783 -2.162784 0.626973 8 1 0 -3.660511 -1.734738 -0.434510 9 1 0 -1.433388 -2.564892 0.270269 10 6 0 0.772850 -1.082332 0.850928 11 6 0 0.361213 1.742285 0.438151 12 1 0 -2.201243 2.314249 -0.330488 13 1 0 -4.052024 0.705280 -0.721331 14 1 0 0.597106 1.855470 1.513171 15 8 0 1.533912 1.322994 -0.263719 16 16 0 2.196592 -0.202037 0.089054 17 1 0 0.175408 2.746766 0.003344 18 1 0 0.865267 -0.995689 1.950245 19 8 0 2.484191 -0.879824 -1.169322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0786760 0.7352795 0.6047374 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 341.8018896586 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001335 -0.002981 0.003940 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.724138878419E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9979 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 0.000121455 -0.000100728 -0.000008093 2 6 -0.000078433 -0.000085088 -0.000598104 3 6 -0.000189880 -0.000811269 -0.000640361 4 6 -0.000131159 0.000688805 0.001292460 5 6 -0.000256040 0.000148047 -0.000080752 6 6 0.000021787 0.000095565 0.000141224 7 1 0.000432639 -0.000004610 0.000188530 8 1 0.000015460 0.000004526 0.000087834 9 1 -0.000024766 0.000036213 0.000143565 10 6 0.000787012 -0.000654204 0.001591285 11 6 -0.000664417 -0.000473562 -0.002813822 12 1 0.000021977 0.000004599 -0.000245031 13 1 0.000038921 -0.000002048 -0.000088888 14 1 0.000289930 -0.000074436 0.000104680 15 8 0.001030580 0.002032175 0.003610036 16 16 -0.000485972 -0.002185695 -0.001253640 17 1 -0.000161187 0.000250596 -0.000158027 18 1 -0.000174600 0.000769555 -0.000212205 19 8 -0.000593308 0.000361561 -0.001060692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610036 RMS 0.000874304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465437 RMS 0.000398482 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-03 DEPred=-8.99D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 9.3502D-01 9.1981D-01 Trust test= 1.33D+00 RLast= 3.07D-01 DXMaxT set to 9.20D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.01275 0.01393 0.01653 0.01890 Eigenvalues --- 0.02076 0.02095 0.02103 0.02117 0.02118 Eigenvalues --- 0.02131 0.04122 0.06392 0.06612 0.07246 Eigenvalues --- 0.07634 0.10236 0.11637 0.11876 0.12239 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16544 Eigenvalues --- 0.18984 0.21999 0.22318 0.22825 0.23356 Eigenvalues --- 0.24047 0.24682 0.31201 0.32187 0.32746 Eigenvalues --- 0.32913 0.33034 0.33215 0.34869 0.34896 Eigenvalues --- 0.34971 0.34998 0.35069 0.38389 0.40622 Eigenvalues --- 0.41505 0.44373 0.45280 0.45841 0.46184 Eigenvalues --- 0.49065 RFO step: Lambda=-1.18070862D-03 EMin= 3.16438418D-03 Quartic linear search produced a step of 0.82465. Iteration 1 RMS(Cart)= 0.07623742 RMS(Int)= 0.00607523 Iteration 2 RMS(Cart)= 0.00800694 RMS(Int)= 0.00138372 Iteration 3 RMS(Cart)= 0.00008170 RMS(Int)= 0.00138201 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00138201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63740 -0.00006 0.00038 -0.00036 0.00020 2.63760 R2 2.64491 0.00017 0.00006 0.00094 0.00139 2.64630 R3 2.05853 -0.00003 0.00000 -0.00017 -0.00017 2.05836 R4 2.65564 0.00006 -0.00041 -0.00001 -0.00063 2.65501 R5 2.05718 -0.00005 -0.00013 -0.00024 -0.00037 2.05681 R6 2.65712 0.00107 -0.00418 0.00376 -0.00015 2.65696 R7 2.80489 0.00075 -0.00137 -0.00008 -0.00125 2.80363 R8 2.64687 0.00017 -0.00049 0.00082 0.00015 2.64702 R9 2.83621 -0.00007 -0.00280 0.00309 0.00072 2.83693 R10 2.63829 -0.00006 0.00024 0.00009 0.00054 2.63883 R11 2.05852 0.00000 0.00004 -0.00007 -0.00003 2.05849 R12 2.05670 -0.00003 -0.00004 -0.00018 -0.00022 2.05647 R13 2.09785 -0.00005 -0.00040 0.00002 -0.00039 2.09747 R14 3.47546 -0.00011 0.00244 -0.00221 -0.00030 3.47515 R15 2.09116 -0.00029 -0.00316 -0.00165 -0.00481 2.08634 R16 2.09080 0.00020 0.00011 0.00108 0.00119 2.09199 R17 2.70148 -0.00122 -0.00374 -0.00321 -0.00686 2.69462 R18 2.09799 0.00031 -0.00053 0.00198 0.00145 2.09944 R19 3.21215 0.00110 0.00850 0.00900 0.01693 3.22908 R20 2.75513 0.00084 0.02068 -0.01462 0.00606 2.76118 A1 2.09822 0.00018 -0.00015 0.00089 0.00086 2.09908 A2 2.09215 -0.00010 0.00015 -0.00056 -0.00048 2.09167 A3 2.09282 -0.00008 0.00000 -0.00034 -0.00041 2.09240 A4 2.09864 0.00000 -0.00050 -0.00177 -0.00276 2.09588 A5 2.09079 0.00000 0.00036 0.00088 0.00146 2.09225 A6 2.09373 0.00000 0.00012 0.00092 0.00125 2.09498 A7 2.08310 -0.00019 0.00057 0.00179 0.00269 2.08580 A8 2.10093 -0.00008 0.00442 0.00533 0.01167 2.11260 A9 2.09908 0.00027 -0.00492 -0.00704 -0.01429 2.08479 A10 2.09639 0.00002 0.00117 -0.00110 0.00020 2.09659 A11 2.07823 -0.00019 -0.00363 -0.00049 -0.00631 2.07192 A12 2.10850 0.00018 0.00283 0.00164 0.00611 2.11461 A13 2.09746 -0.00011 -0.00066 -0.00094 -0.00201 2.09545 A14 2.09414 0.00007 0.00042 0.00056 0.00119 2.09533 A15 2.09159 0.00005 0.00024 0.00038 0.00082 2.09241 A16 2.09243 0.00011 -0.00031 0.00125 0.00110 2.09353 A17 2.09527 -0.00005 0.00016 -0.00059 -0.00051 2.09476 A18 2.09547 -0.00006 0.00016 -0.00067 -0.00059 2.09488 A19 1.93641 0.00007 0.00178 0.00367 0.00658 1.94299 A20 1.98697 -0.00057 0.00038 -0.01931 -0.02312 1.96385 A21 1.93395 0.00040 0.00228 0.00490 0.00811 1.94207 A22 1.87261 -0.00002 -0.00455 -0.00419 -0.00695 1.86565 A23 1.84153 0.00010 0.00295 0.00768 0.01015 1.85168 A24 1.88536 0.00006 -0.00292 0.00913 0.00696 1.89233 A25 1.95342 -0.00041 -0.00195 -0.00851 -0.01033 1.94309 A26 1.93705 0.00042 0.00740 0.01518 0.01967 1.95672 A27 1.97290 0.00030 -0.00035 0.00205 0.00287 1.97577 A28 1.90938 -0.00032 -0.00131 -0.00813 -0.00888 1.90050 A29 1.90039 0.00011 -0.00038 -0.00066 -0.00126 1.89913 A30 1.78275 -0.00008 -0.00358 0.00045 -0.00187 1.78088 A31 2.07266 0.00049 0.01137 0.01598 0.02015 2.09280 A32 1.78606 0.00017 -0.00802 0.00460 -0.01184 1.77422 A33 1.86266 0.00065 -0.01706 0.01016 -0.00632 1.85635 A34 1.89111 -0.00024 -0.02409 -0.00316 -0.02619 1.86492 D1 0.00157 0.00010 -0.00281 0.00567 0.00299 0.00456 D2 -3.13227 0.00000 0.00701 0.00110 0.00824 -3.12403 D3 3.13957 0.00007 -0.00589 0.00367 -0.00218 3.13739 D4 0.00573 -0.00003 0.00392 -0.00090 0.00307 0.00880 D5 0.01056 -0.00005 -0.00220 -0.00709 -0.00928 0.00127 D6 -3.13742 -0.00012 -0.00074 -0.00800 -0.00881 3.13695 D7 -3.12745 -0.00002 0.00089 -0.00509 -0.00411 -3.13156 D8 0.00776 -0.00009 0.00234 -0.00600 -0.00364 0.00412 D9 -0.01374 -0.00004 0.00653 0.00382 0.01020 -0.00353 D10 3.11461 0.00006 0.01084 0.01102 0.02220 3.13681 D11 3.12009 0.00006 -0.00330 0.00839 0.00494 3.12504 D12 -0.03474 0.00016 0.00101 0.01560 0.01694 -0.01780 D13 0.01389 -0.00006 -0.00533 -0.01189 -0.01718 -0.00329 D14 -3.11634 0.00009 -0.02417 -0.01666 -0.04033 3.12651 D15 -3.11448 -0.00016 -0.00973 -0.01919 -0.02918 3.13953 D16 0.03848 -0.00001 -0.02858 -0.02395 -0.05233 -0.01386 D17 0.34040 0.00016 -0.01579 -0.03700 -0.05221 0.28819 D18 2.45476 -0.00023 -0.02013 -0.05353 -0.07266 2.38210 D19 -1.69921 -0.00026 -0.02194 -0.05183 -0.07419 -1.77340 D20 -2.81456 0.00025 -0.01138 -0.02966 -0.04009 -2.85465 D21 -0.70019 -0.00013 -0.01572 -0.04619 -0.06055 -0.76074 D22 1.42902 -0.00016 -0.01754 -0.04449 -0.06208 1.36694 D23 -0.00189 0.00011 0.00040 0.01056 0.01101 0.00912 D24 -3.14151 0.00020 -0.00068 0.01239 0.01176 -3.12975 D25 3.12814 -0.00005 0.01945 0.01539 0.03466 -3.12038 D26 -0.01148 0.00004 0.01837 0.01722 0.03541 0.02393 D27 -1.26964 0.00013 0.01874 0.01923 0.03810 -1.23154 D28 0.86902 -0.00027 0.02099 0.01364 0.03335 0.90238 D29 2.86004 0.00008 0.02103 0.02512 0.04556 2.90560 D30 1.88339 0.00029 -0.00021 0.01445 0.01474 1.89813 D31 -2.26113 -0.00012 0.00205 0.00886 0.00999 -2.25114 D32 -0.27011 0.00023 0.00208 0.02035 0.02220 -0.24791 D33 -0.01038 -0.00005 0.00338 -0.00101 0.00227 -0.00811 D34 3.13760 0.00002 0.00193 -0.00010 0.00180 3.13940 D35 3.12925 -0.00014 0.00447 -0.00284 0.00152 3.13077 D36 -0.00596 -0.00007 0.00301 -0.00193 0.00105 -0.00490 D37 0.47459 0.00089 0.05880 0.12009 0.17771 0.65230 D38 -1.51016 0.00084 0.09604 0.11787 0.21366 -1.29650 D39 2.62415 0.00058 0.05800 0.10895 0.16625 2.79040 D40 0.63940 0.00053 0.09524 0.10674 0.20221 0.84161 D41 -1.68124 0.00072 0.05777 0.12016 0.17790 -1.50335 D42 2.61719 0.00067 0.09501 0.11794 0.21386 2.83105 D43 -1.03394 0.00112 0.03595 0.09276 0.13031 -0.90363 D44 1.13005 0.00066 0.03760 0.08664 0.12430 1.25435 D45 -3.14141 0.00061 0.03486 0.08283 0.11843 -3.02299 D46 0.36250 -0.00147 -0.06894 -0.14276 -0.21101 0.15149 D47 2.32619 -0.00075 -0.10162 -0.13052 -0.23241 2.09378 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.541943 0.001800 NO RMS Displacement 0.080306 0.001200 NO Predicted change in Energy=-1.013781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587489 0.032396 -0.011593 2 6 0 1.852799 -0.531582 0.158888 3 6 0 2.972597 0.295291 0.349358 4 6 0 2.808209 1.691592 0.362344 5 6 0 1.536900 2.251509 0.182506 6 6 0 0.427261 1.423507 0.000652 7 1 0 4.360644 -1.343945 0.219005 8 1 0 -0.277380 -0.612235 -0.162893 9 1 0 1.972476 -1.613062 0.131902 10 6 0 4.326285 -0.281602 0.538685 11 6 0 4.013716 2.557658 0.586833 12 1 0 1.412559 3.333694 0.181743 13 1 0 -0.560482 1.859038 -0.136975 14 1 0 4.375027 2.482229 1.630522 15 8 0 5.083242 2.228402 -0.296899 16 16 0 5.612903 0.609053 -0.427320 17 1 0 3.835127 3.627405 0.345976 18 1 0 4.620302 -0.272556 1.602823 19 8 0 5.427804 0.213833 -1.821779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395759 0.000000 3 C 2.426548 1.404971 0.000000 4 C 2.797205 2.428313 1.406004 0.000000 5 C 2.421470 2.801061 2.432253 1.400741 0.000000 6 C 1.400362 2.424782 2.805922 2.423139 1.396408 7 H 4.022957 2.636823 2.151921 3.412490 4.571888 8 H 1.089238 2.155855 3.412968 3.886431 3.407630 9 H 2.155530 1.088416 2.165488 3.416473 3.889370 10 C 3.792096 2.514929 1.483618 2.495826 3.784731 11 C 4.298150 3.794219 2.501725 1.501237 2.528206 12 H 3.408326 3.890332 3.419606 2.162627 1.089305 13 H 2.161060 3.409768 3.894158 3.409609 2.157571 14 H 4.800382 4.196474 2.896703 2.165248 3.194518 15 O 5.011550 4.273290 2.934176 2.428691 3.578673 16 S 5.075445 3.972790 2.769999 3.108338 4.436592 17 H 4.857890 4.611051 3.441940 2.191392 2.683591 18 H 4.354642 3.132270 2.146755 2.946242 4.230316 19 O 5.170913 4.154437 3.278493 3.717047 4.827879 6 7 8 9 10 6 C 0.000000 7 H 4.814351 0.000000 8 H 2.160443 4.710893 0.000000 9 H 3.409643 2.404862 2.480001 0.000000 10 C 4.289436 1.109932 4.668539 2.734716 0.000000 11 C 3.806910 3.934230 5.387375 4.665675 2.856819 12 H 2.156946 5.529277 4.306393 4.978592 4.656992 13 H 1.088239 5.882457 2.487571 4.306233 5.377671 14 H 4.400252 4.078259 5.868299 4.978907 2.972078 15 O 4.734400 3.681028 6.068232 4.961610 2.751601 16 S 5.266628 2.408337 6.021369 4.301538 1.838972 17 H 4.073078 5.000661 5.928423 5.565769 3.944453 18 H 4.798455 1.769251 5.217319 3.312333 1.104045 19 O 5.458021 2.780342 5.998617 4.369635 2.651527 11 12 13 14 15 11 C 0.000000 12 H 2.744512 0.000000 13 H 4.683509 2.483764 0.000000 14 H 1.107032 3.405902 5.279361 0.000000 15 O 1.425931 3.863247 5.658058 2.069045 0.000000 16 S 2.717162 5.043562 6.305350 3.045626 1.708755 17 H 1.110975 2.445828 4.762535 1.803601 1.981991 18 H 3.067620 5.031314 5.866098 2.765821 3.174594 19 O 3.646172 5.465329 6.434658 4.262903 2.549994 16 17 18 19 16 S 0.000000 17 H 3.587328 0.000000 18 H 2.425690 4.172033 0.000000 19 O 1.461156 4.346062 3.551976 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 -2.833863 -0.995753 -0.223008 2 6 0 -1.598958 -1.471940 0.220159 3 6 0 -0.538418 -0.577946 0.443703 4 6 0 -0.730460 0.795739 0.213576 5 6 0 -1.969771 1.266239 -0.238988 6 6 0 -3.021579 0.372875 -0.452428 7 1 0 0.885334 -2.156206 0.779543 8 1 0 -3.652201 -1.692785 -0.398816 9 1 0 -1.455164 -2.538800 0.380732 10 6 0 0.781149 -1.060196 0.920461 11 6 0 0.408738 1.737312 0.476979 12 1 0 -2.113916 2.329388 -0.427459 13 1 0 -3.984795 0.739245 -0.802077 14 1 0 0.606516 1.836631 1.561664 15 8 0 1.607853 1.324696 -0.175056 16 16 0 2.183236 -0.271189 0.029708 17 1 0 0.248206 2.749448 0.047941 18 1 0 0.907628 -0.877280 2.001877 19 8 0 2.222846 -0.880771 -1.297626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0176726 0.7558691 0.6255788 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 342.7663440192 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000981 -0.006789 0.009480 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.737802832099E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9979 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 0.000085520 0.000440004 -0.000228853 2 6 0.000503206 0.000170597 -0.000938094 3 6 -0.000747670 -0.000845818 -0.000843204 4 6 -0.000185240 0.001392107 0.001779775 5 6 0.000099373 -0.000139296 -0.000064447 6 6 0.000261255 -0.000369231 0.000123878 7 1 -0.000164506 0.000029623 0.000945159 8 1 -0.000037885 0.000026049 0.000178474 9 1 -0.000013883 0.000078116 0.000228521 10 6 0.002871189 -0.001806546 0.000690402 11 6 -0.002146644 0.001395857 -0.002043937 12 1 0.000078601 -0.000064041 -0.000111050 13 1 -0.000015883 -0.000019326 -0.000047552 14 1 0.000496653 0.000005924 0.000302755 15 8 0.004526905 -0.003502673 0.003677969 16 16 -0.006634861 0.003363296 -0.005806053 17 1 -0.000589256 -0.000025171 -0.000032304 18 1 -0.000246067 0.000342900 0.000717087 19 8 0.001859193 -0.000472371 0.001471474 ------------------------------------------------------------------- Cartesian Forces: Max 0.006634861 RMS 0.001752736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072293 RMS 0.000729264 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.37D-03 DEPred=-1.01D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-01 DXNew= 1.5469D+00 1.9191D+00 Trust test= 1.35D+00 RLast= 6.40D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00135 0.01265 0.01417 0.01660 0.01829 Eigenvalues --- 0.02077 0.02096 0.02103 0.02117 0.02118 Eigenvalues --- 0.02131 0.04258 0.06382 0.06674 0.07267 Eigenvalues --- 0.08842 0.10111 0.11831 0.11964 0.12617 Eigenvalues --- 0.15998 0.15999 0.16000 0.16002 0.16588 Eigenvalues --- 0.19089 0.22000 0.22484 0.23122 0.23430 Eigenvalues --- 0.23993 0.24676 0.31060 0.32314 0.32760 Eigenvalues --- 0.32914 0.33036 0.33343 0.34870 0.34899 Eigenvalues --- 0.34994 0.35000 0.36086 0.38740 0.40546 Eigenvalues --- 0.41518 0.44319 0.45477 0.45871 0.46186 Eigenvalues --- 0.51403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.01873136D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.23768 -1.23768 Iteration 1 RMS(Cart)= 0.09844777 RMS(Int)= 0.06807811 Iteration 2 RMS(Cart)= 0.07423349 RMS(Int)= 0.01156067 Iteration 3 RMS(Cart)= 0.01258387 RMS(Int)= 0.00810566 Iteration 4 RMS(Cart)= 0.00023168 RMS(Int)= 0.00810309 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00810309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63760 -0.00002 0.00025 0.00023 0.00139 2.63899 R2 2.64630 -0.00036 0.00172 -0.00184 0.00197 2.64827 R3 2.05836 -0.00001 -0.00021 -0.00006 -0.00027 2.05809 R4 2.65501 -0.00056 -0.00078 -0.00366 -0.00562 2.64939 R5 2.05681 -0.00008 -0.00045 -0.00069 -0.00114 2.05567 R6 2.65696 0.00155 -0.00019 0.00253 0.00313 2.66009 R7 2.80363 0.00111 -0.00155 0.00080 -0.00115 2.80249 R8 2.64702 -0.00044 0.00018 -0.00274 -0.00346 2.64355 R9 2.83693 -0.00049 0.00089 -0.00156 0.00223 2.83916 R10 2.63883 -0.00016 0.00066 -0.00016 0.00170 2.64053 R11 2.05849 -0.00007 -0.00004 -0.00045 -0.00048 2.05800 R12 2.05647 0.00001 -0.00027 0.00002 -0.00026 2.05622 R13 2.09747 -0.00031 -0.00048 -0.00224 -0.00272 2.09475 R14 3.47515 -0.00011 -0.00038 -0.00489 -0.00833 3.46682 R15 2.08634 0.00063 -0.00596 -0.00053 -0.00649 2.07986 R16 2.09199 0.00045 0.00147 0.00291 0.00438 2.09637 R17 2.69462 0.00070 -0.00849 0.00305 -0.00419 2.69043 R18 2.09944 0.00008 0.00179 -0.00037 0.00142 2.10086 R19 3.22908 -0.00307 0.02095 -0.00376 0.01487 3.24395 R20 2.76118 -0.00151 0.00750 -0.00165 0.00585 2.76704 A1 2.09908 0.00020 0.00107 0.00036 0.00201 2.10110 A2 2.09167 -0.00007 -0.00059 0.00043 -0.00047 2.09120 A3 2.09240 -0.00013 -0.00051 -0.00076 -0.00159 2.09081 A4 2.09588 -0.00003 -0.00341 -0.00199 -0.00811 2.08777 A5 2.09225 0.00005 0.00181 0.00159 0.00473 2.09697 A6 2.09498 -0.00001 0.00155 0.00039 0.00330 2.09828 A7 2.08580 -0.00019 0.00334 0.00259 0.00828 2.09408 A8 2.11260 -0.00015 0.01444 0.00824 0.03401 2.14661 A9 2.08479 0.00033 -0.01768 -0.01081 -0.04285 2.04194 A10 2.09659 -0.00009 0.00024 -0.00167 -0.00100 2.09559 A11 2.07192 -0.00008 -0.00781 0.00053 -0.01669 2.05523 A12 2.11461 0.00017 0.00756 0.00111 0.01704 2.13165 A13 2.09545 -0.00008 -0.00249 -0.00042 -0.00502 2.09043 A14 2.09533 -0.00002 0.00147 -0.00045 0.00208 2.09740 A15 2.09241 0.00009 0.00102 0.00086 0.00293 2.09534 A16 2.09353 0.00018 0.00136 0.00109 0.00337 2.09690 A17 2.09476 -0.00012 -0.00063 -0.00097 -0.00206 2.09270 A18 2.09488 -0.00006 -0.00073 -0.00012 -0.00131 2.09357 A19 1.94299 0.00036 0.00815 0.01067 0.02598 1.96898 A20 1.96385 -0.00191 -0.02862 -0.04133 -0.09212 1.87173 A21 1.94207 0.00021 0.01004 0.00285 0.01647 1.95853 A22 1.86565 0.00077 -0.00860 0.01565 0.01860 1.88425 A23 1.85168 -0.00034 0.01256 0.00481 0.01437 1.86605 A24 1.89233 0.00104 0.00862 0.01049 0.02061 1.91293 A25 1.94309 -0.00012 -0.01278 -0.00865 -0.01817 1.92492 A26 1.95672 -0.00058 0.02435 0.01775 0.02464 1.98136 A27 1.97577 0.00019 0.00355 -0.00233 0.00554 1.98131 A28 1.90050 -0.00023 -0.01099 -0.01355 -0.02254 1.87796 A29 1.89913 0.00008 -0.00156 0.00010 -0.00272 1.89641 A30 1.78088 0.00071 -0.00231 0.00721 0.01376 1.79465 A31 2.09280 0.00093 0.02493 0.02147 0.00353 2.09633 A32 1.77422 0.00108 -0.01466 -0.00669 -0.06898 1.70523 A33 1.85635 0.00181 -0.00782 0.01708 0.01274 1.86909 A34 1.86492 0.00140 -0.03241 0.02210 -0.00231 1.86262 D1 0.00456 0.00004 0.00370 0.00211 0.00693 0.01148 D2 -3.12403 -0.00009 0.01020 0.00225 0.01351 -3.11052 D3 3.13739 0.00012 -0.00270 0.00491 0.00263 3.14003 D4 0.00880 -0.00001 0.00380 0.00505 0.00922 0.01802 D5 0.00127 -0.00003 -0.01149 -0.00342 -0.01481 -0.01354 D6 3.13695 -0.00004 -0.01091 -0.00459 -0.01617 3.12078 D7 -3.13156 -0.00010 -0.00509 -0.00622 -0.01053 3.14110 D8 0.00412 -0.00012 -0.00451 -0.00739 -0.01189 -0.00777 D9 -0.00353 0.00001 0.01263 0.00395 0.01520 0.01167 D10 3.13681 0.00003 0.02747 0.02331 0.05344 -3.09294 D11 3.12504 0.00014 0.00612 0.00382 0.00863 3.13366 D12 -0.01780 0.00016 0.02096 0.02318 0.04686 0.02906 D13 -0.00329 -0.00007 -0.02126 -0.00875 -0.02965 -0.03294 D14 3.12651 0.00010 -0.04992 -0.01178 -0.05754 3.06896 D15 3.13953 -0.00010 -0.03611 -0.02781 -0.06569 3.07384 D16 -0.01386 0.00008 -0.06477 -0.03085 -0.09359 -0.10744 D17 0.28819 -0.00044 -0.06462 -0.08577 -0.14681 0.14137 D18 2.38210 -0.00052 -0.08993 -0.08668 -0.16835 2.21375 D19 -1.77340 -0.00038 -0.09183 -0.10060 -0.19445 -1.96785 D20 -2.85465 -0.00042 -0.04962 -0.06641 -0.10961 -2.96426 D21 -0.76074 -0.00049 -0.07494 -0.06732 -0.13115 -0.89189 D22 1.36694 -0.00036 -0.07683 -0.08124 -0.15725 1.20970 D23 0.00912 0.00009 0.01363 0.00749 0.02176 0.03088 D24 -3.12975 0.00013 0.01455 0.00947 0.02476 -3.10499 D25 -3.12038 -0.00008 0.04290 0.01061 0.05115 -3.06923 D26 0.02393 -0.00005 0.04383 0.01259 0.05415 0.07808 D27 -1.23154 0.00021 0.04716 0.01015 0.05596 -1.17558 D28 0.90238 -0.00059 0.04128 -0.00096 0.03095 0.93333 D29 2.90560 0.00006 0.05639 0.01835 0.06922 2.97482 D30 1.89813 0.00039 0.01824 0.00705 0.02732 1.92545 D31 -2.25114 -0.00041 0.01236 -0.00406 0.00231 -2.24883 D32 -0.24791 0.00023 0.02747 0.01526 0.04058 -0.20734 D33 -0.00811 -0.00004 0.00281 -0.00140 0.00035 -0.00776 D34 3.13940 -0.00002 0.00223 -0.00023 0.00171 3.14111 D35 3.13077 -0.00008 0.00189 -0.00338 -0.00265 3.12812 D36 -0.00490 -0.00006 0.00130 -0.00220 -0.00128 -0.00619 D37 0.65230 0.00153 0.21994 0.18280 0.39268 1.04497 D38 -1.29650 -0.00105 0.26445 0.15547 0.41810 -0.87840 D39 2.79040 0.00132 0.20576 0.18106 0.38089 -3.11190 D40 0.84161 -0.00126 0.25027 0.15373 0.40631 1.24791 D41 -1.50335 0.00181 0.22018 0.19950 0.41801 -1.08534 D42 2.83105 -0.00077 0.26469 0.17217 0.44343 -3.00871 D43 -0.90363 0.00148 0.16129 0.16420 0.32895 -0.57467 D44 1.25435 0.00077 0.15385 0.15555 0.30610 1.56046 D45 -3.02299 0.00111 0.14657 0.15377 0.30054 -2.72244 D46 0.15149 -0.00219 -0.26116 -0.23011 -0.48213 -0.33064 D47 2.09378 0.00071 -0.28765 -0.20656 -0.49575 1.59803 Item Value Threshold Converged? Maximum Force 0.003072 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 1.188976 0.001800 NO RMS Displacement 0.172345 0.001200 NO Predicted change in Energy=-6.797834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623928 0.017993 -0.046360 2 6 0 1.874457 -0.556172 0.191773 3 6 0 2.989755 0.269864 0.390200 4 6 0 2.842285 1.669508 0.362702 5 6 0 1.591468 2.237446 0.098415 6 6 0 0.482485 1.411160 -0.101266 7 1 0 4.428507 -1.352457 0.421320 8 1 0 -0.244338 -0.620673 -0.202388 9 1 0 1.985241 -1.638251 0.204886 10 6 0 4.361055 -0.258759 0.588743 11 6 0 4.050016 2.506599 0.675626 12 1 0 1.482371 3.319598 0.042980 13 1 0 -0.491888 1.849806 -0.306584 14 1 0 4.339611 2.381642 1.739197 15 8 0 5.185838 2.185314 -0.120394 16 16 0 5.445829 0.569173 -0.637396 17 1 0 3.904097 3.589671 0.471664 18 1 0 4.738136 -0.066437 1.604701 19 8 0 4.798625 0.435596 -1.944041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396494 0.000000 3 C 2.418917 1.401998 0.000000 4 C 2.795700 2.433015 1.407660 0.000000 5 C 2.425503 2.809467 2.431404 1.398909 0.000000 6 C 1.401405 2.427726 2.798303 2.418815 1.397306 7 H 4.070833 2.685132 2.168617 3.413475 4.586989 8 H 1.089094 2.156112 3.406402 3.884778 3.410207 9 H 2.158574 1.087814 2.164322 3.420628 3.897104 10 C 3.800798 2.535588 1.483012 2.464948 3.760595 11 C 4.295638 3.787841 2.491708 1.502418 2.539700 12 H 3.412550 3.898392 3.419597 2.162032 1.089048 13 H 2.160625 3.411258 3.886330 3.405461 2.157466 14 H 4.751984 4.135488 2.846316 2.154962 3.203943 15 O 5.051117 4.310271 2.958452 2.447790 3.601401 16 S 4.889157 3.835182 2.679150 2.998228 4.263878 17 H 4.876960 4.624478 3.444384 2.196894 2.704825 18 H 4.433941 3.230613 2.155214 2.854876 4.180705 19 O 4.604745 3.754472 2.957729 3.266628 4.207629 6 7 8 9 10 6 C 0.000000 7 H 4.845799 0.000000 8 H 2.160288 4.770744 0.000000 9 H 3.413343 2.469427 2.484424 0.000000 10 C 4.278790 1.108492 4.686845 2.773956 0.000000 11 C 3.811932 3.885903 5.384443 4.654532 2.784152 12 H 2.159331 5.536330 4.308998 4.985915 4.624858 13 H 1.088103 5.915625 2.485036 4.308632 5.366443 14 H 4.382529 3.960833 5.813453 4.904764 2.880230 15 O 4.766676 3.658255 6.112863 4.996926 2.675189 16 S 5.062723 2.418365 5.829492 4.190206 1.834564 17 H 4.096534 4.970128 5.949022 5.575334 3.877233 18 H 4.817071 1.774855 5.328958 3.465329 1.100613 19 O 4.793392 2.988152 5.438799 4.102908 2.662440 11 12 13 14 15 11 C 0.000000 12 H 2.766588 0.000000 13 H 4.693081 2.485997 0.000000 14 H 1.109352 3.452642 5.273657 0.000000 15 O 1.423714 3.876720 5.690677 2.052491 0.000000 16 S 2.725058 4.872037 6.083251 3.186998 1.716624 17 H 1.111727 2.474160 4.791397 1.804341 1.991384 18 H 2.820851 4.950172 5.888815 2.483949 2.871719 19 O 3.422297 4.823199 5.715836 4.190945 2.556782 16 17 18 19 16 S 0.000000 17 H 3.567963 0.000000 18 H 2.435535 3.917463 0.000000 19 O 1.464253 4.072346 3.584587 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 -2.784503 -0.898865 -0.154044 2 6 0 -1.590800 -1.405934 0.363787 3 6 0 -0.498274 -0.548141 0.553989 4 6 0 -0.613282 0.818440 0.236600 5 6 0 -1.803743 1.314334 -0.305468 6 6 0 -2.889847 0.456103 -0.495950 7 1 0 0.890319 -2.122061 1.099413 8 1 0 -3.634739 -1.562638 -0.304473 9 1 0 -1.503943 -2.464055 0.600799 10 6 0 0.821403 -1.017226 1.041571 11 6 0 0.554998 1.710000 0.548854 12 1 0 -1.883024 2.364343 -0.583354 13 1 0 -3.817354 0.838806 -0.916945 14 1 0 0.690911 1.795735 1.646506 15 8 0 1.784310 1.249800 -0.002480 16 16 0 2.082476 -0.433720 -0.156277 17 1 0 0.459999 2.731850 0.121379 18 1 0 1.056728 -0.628744 2.044095 19 8 0 1.621412 -0.823047 -1.490398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9358447 0.8117220 0.6845887 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 345.9035456938 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999450 -0.000745 -0.020760 0.025847 Ang= -3.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.744632402400E-01 A.U. after 18 cycles NFock= 17 Conv=0.96D-08 -V/T= 0.9978 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 -0.000505321 0.001679630 -0.000312034 2 6 0.001347031 0.000185768 -0.000978863 3 6 -0.002008978 -0.000876926 0.000871616 4 6 -0.000843894 0.002795223 0.002908076 5 6 0.000391096 -0.000032726 0.000246878 6 6 0.000120222 -0.001640840 -0.000044251 7 1 -0.001152837 0.000982024 0.002047223 8 1 -0.000029637 0.000018938 0.000097323 9 1 -0.000084107 0.000110526 0.000299684 10 6 0.002348063 -0.008476772 -0.003929158 11 6 -0.005459958 0.005172308 -0.000356836 12 1 -0.000046156 -0.000056755 0.000192846 13 1 -0.000076350 0.000017050 0.000024824 14 1 0.000816923 0.000532495 0.000336465 15 8 0.008185921 -0.009230002 -0.001571957 16 16 -0.007909780 0.013207531 -0.003608661 17 1 -0.000667385 -0.001004877 -0.000457448 18 1 0.000525925 -0.000339527 0.001762046 19 8 0.005049222 -0.003043069 0.002472226 ------------------------------------------------------------------- Cartesian Forces: Max 0.013207531 RMS 0.003349248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005975446 RMS 0.001483190 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.83D-04 DEPred=-6.80D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.41D+00 DXNew= 2.6016D+00 4.2272D+00 Trust test= 1.00D+00 RLast= 1.41D+00 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.01247 0.01459 0.01663 0.01861 Eigenvalues --- 0.02079 0.02097 0.02104 0.02117 0.02118 Eigenvalues --- 0.02131 0.04629 0.06557 0.06984 0.07299 Eigenvalues --- 0.08408 0.09287 0.11689 0.12092 0.12256 Eigenvalues --- 0.15888 0.15997 0.15999 0.16000 0.16003 Eigenvalues --- 0.19086 0.21999 0.22461 0.23098 0.23354 Eigenvalues --- 0.23590 0.24628 0.30753 0.32314 0.32772 Eigenvalues --- 0.32916 0.33050 0.33328 0.34869 0.34899 Eigenvalues --- 0.34994 0.34999 0.35862 0.39197 0.40497 Eigenvalues --- 0.41548 0.44266 0.45469 0.45869 0.46209 Eigenvalues --- 0.51286 RFO step: Lambda=-9.96368679D-04 EMin= 2.45860204D-03 Quartic linear search produced a step of -0.33198. Iteration 1 RMS(Cart)= 0.05075284 RMS(Int)= 0.00252669 Iteration 2 RMS(Cart)= 0.00172555 RMS(Int)= 0.00193402 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00193402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00193402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63899 0.00054 -0.00046 0.00052 -0.00015 2.63884 R2 2.64827 -0.00133 -0.00065 -0.00264 -0.00375 2.64452 R3 2.05809 0.00000 0.00009 -0.00004 0.00005 2.05814 R4 2.64939 -0.00097 0.00187 -0.00164 0.00047 2.64986 R5 2.05567 -0.00011 0.00038 -0.00040 -0.00002 2.05565 R6 2.66009 0.00368 -0.00104 0.00781 0.00648 2.66657 R7 2.80249 0.00270 0.00038 0.00548 0.00589 2.80837 R8 2.64355 -0.00045 0.00115 -0.00061 0.00074 2.64430 R9 2.83916 0.00028 -0.00074 0.00189 0.00042 2.83958 R10 2.64053 0.00026 -0.00056 0.00017 -0.00065 2.63988 R11 2.05800 -0.00006 0.00016 -0.00016 0.00000 2.05801 R12 2.05622 0.00007 0.00009 0.00007 0.00016 2.05638 R13 2.09475 -0.00135 0.00090 -0.00305 -0.00215 2.09260 R14 3.46682 0.00295 0.00277 0.00494 0.00834 3.47516 R15 2.07986 0.00175 0.00215 0.00126 0.00341 2.08327 R16 2.09637 0.00048 -0.00146 0.00149 0.00004 2.09641 R17 2.69043 0.00570 0.00139 0.00719 0.00845 2.69888 R18 2.10086 -0.00081 -0.00047 -0.00154 -0.00201 2.09885 R19 3.24395 -0.00598 -0.00494 -0.00635 -0.01061 3.23334 R20 2.76704 -0.00416 -0.00194 -0.00310 -0.00504 2.76200 A1 2.10110 0.00039 -0.00067 0.00013 -0.00069 2.10041 A2 2.09120 -0.00017 0.00015 0.00010 0.00033 2.09153 A3 2.09081 -0.00022 0.00053 -0.00024 0.00037 2.09118 A4 2.08777 0.00006 0.00269 0.00130 0.00454 2.09231 A5 2.09697 -0.00005 -0.00157 -0.00057 -0.00241 2.09456 A6 2.09828 -0.00001 -0.00109 -0.00066 -0.00204 2.09623 A7 2.09408 -0.00036 -0.00275 -0.00102 -0.00421 2.08987 A8 2.14661 -0.00009 -0.01129 -0.00346 -0.01711 2.12950 A9 2.04194 0.00045 0.01422 0.00395 0.02118 2.06312 A10 2.09559 -0.00055 0.00033 -0.00250 -0.00231 2.09328 A11 2.05523 0.00065 0.00554 0.00932 0.01669 2.07192 A12 2.13165 -0.00007 -0.00566 -0.00623 -0.01376 2.11789 A13 2.09043 0.00007 0.00167 0.00170 0.00384 2.09426 A14 2.09740 -0.00002 -0.00069 -0.00078 -0.00170 2.09570 A15 2.09534 -0.00005 -0.00097 -0.00093 -0.00214 2.09320 A16 2.09690 0.00040 -0.00112 0.00028 -0.00103 2.09586 A17 2.09270 -0.00021 0.00068 -0.00024 0.00054 2.09324 A18 2.09357 -0.00019 0.00044 -0.00006 0.00047 2.09404 A19 1.96898 0.00097 -0.00863 0.00848 -0.00205 1.96693 A20 1.87173 -0.00162 0.03058 -0.01340 0.02242 1.89416 A21 1.95853 -0.00092 -0.00547 -0.00543 -0.01177 1.94676 A22 1.88425 0.00242 -0.00617 0.01873 0.00965 1.89390 A23 1.86605 -0.00085 -0.00477 -0.00301 -0.00692 1.85913 A24 1.91293 0.00015 -0.00684 -0.00447 -0.01150 1.90144 A25 1.92492 0.00042 0.00603 -0.00271 0.00237 1.92729 A26 1.98136 -0.00075 -0.00818 0.01259 0.00863 1.98999 A27 1.98131 -0.00005 -0.00184 -0.00256 -0.00525 1.97606 A28 1.87796 -0.00107 0.00748 -0.01165 -0.00454 1.87342 A29 1.89641 0.00006 0.00090 -0.00061 0.00057 1.89698 A30 1.79465 0.00140 -0.00457 0.00449 -0.00231 1.79233 A31 2.09633 0.00068 -0.00117 0.00551 0.01493 2.11127 A32 1.70523 0.00256 0.02290 -0.00359 0.03055 1.73579 A33 1.86909 0.00177 -0.00423 0.01053 0.00479 1.87388 A34 1.86262 0.00228 0.00077 0.02030 0.01862 1.88124 D1 0.01148 0.00011 -0.00230 0.00479 0.00217 0.01365 D2 -3.11052 -0.00012 -0.00448 0.00079 -0.00404 -3.11457 D3 3.14003 0.00016 -0.00087 0.00410 0.00312 -3.14003 D4 0.01802 -0.00007 -0.00306 0.00009 -0.00309 0.01493 D5 -0.01354 0.00004 0.00492 -0.00103 0.00390 -0.00964 D6 3.12078 -0.00003 0.00537 -0.00418 0.00141 3.12219 D7 3.14110 -0.00001 0.00349 -0.00033 0.00295 -3.13914 D8 -0.00777 -0.00008 0.00395 -0.00348 0.00046 -0.00731 D9 0.01167 -0.00018 -0.00505 -0.00361 -0.00831 0.00336 D10 -3.09294 0.00008 -0.01774 0.01412 -0.00448 -3.09741 D11 3.13366 0.00005 -0.00286 0.00040 -0.00210 3.13157 D12 0.02906 0.00031 -0.01556 0.01813 0.00174 0.03079 D13 -0.03294 0.00010 0.00984 -0.00130 0.00852 -0.02441 D14 3.06896 0.00082 0.01910 0.01502 0.03340 3.10236 D15 3.07384 -0.00015 0.02181 -0.01814 0.00406 3.07790 D16 -0.10744 0.00057 0.03107 -0.00181 0.02894 -0.07851 D17 0.14137 -0.00123 0.04874 -0.03179 0.01605 0.15742 D18 2.21375 0.00128 0.05589 -0.01247 0.04169 2.25544 D19 -1.96785 -0.00015 0.06455 -0.03003 0.03495 -1.93290 D20 -2.96426 -0.00096 0.03639 -0.01447 0.02031 -2.94395 D21 -0.89189 0.00154 0.04354 0.00486 0.04596 -0.84593 D22 1.20970 0.00012 0.05220 -0.01271 0.03922 1.24891 D23 0.03088 0.00006 -0.00722 0.00511 -0.00238 0.02850 D24 -3.10499 0.00008 -0.00822 0.00714 -0.00134 -3.10634 D25 -3.06923 -0.00071 -0.01698 -0.01231 -0.02865 -3.09788 D26 0.07808 -0.00069 -0.01798 -0.01029 -0.02761 0.05047 D27 -1.17558 -0.00051 -0.01858 -0.03967 -0.05782 -1.23340 D28 0.93333 -0.00211 -0.01028 -0.04799 -0.05596 0.87738 D29 2.97482 -0.00086 -0.02298 -0.03503 -0.05660 2.91822 D30 1.92545 0.00022 -0.00907 -0.02288 -0.03229 1.89316 D31 -2.24883 -0.00138 -0.00077 -0.03120 -0.03042 -2.27925 D32 -0.20734 -0.00014 -0.01347 -0.01825 -0.03106 -0.23840 D33 -0.00776 -0.00014 -0.00012 -0.00399 -0.00379 -0.01155 D34 3.14111 -0.00008 -0.00057 -0.00084 -0.00130 3.13981 D35 3.12812 -0.00016 0.00088 -0.00601 -0.00483 3.12330 D36 -0.00619 -0.00010 0.00043 -0.00286 -0.00234 -0.00852 D37 1.04497 -0.00059 -0.13036 0.03625 -0.09229 0.95268 D38 -0.87840 -0.00447 -0.13880 0.01302 -0.12578 -1.00418 D39 -3.11190 0.00102 -0.12645 0.04928 -0.07576 3.09553 D40 1.24791 -0.00286 -0.13488 0.02606 -0.10924 1.13867 D41 -1.08534 0.00144 -0.13877 0.05371 -0.08484 -1.17018 D42 -3.00871 -0.00244 -0.14721 0.03048 -0.11832 -3.12704 D43 -0.57467 0.00179 -0.10920 0.09965 -0.00989 -0.58456 D44 1.56046 0.00107 -0.10162 0.09606 -0.00451 1.55595 D45 -2.72244 0.00134 -0.09977 0.09281 -0.00670 -2.72914 D46 -0.33064 -0.00127 0.16006 -0.08991 0.06829 -0.26235 D47 1.59803 0.00217 0.16458 -0.07470 0.09070 1.68873 Item Value Threshold Converged? Maximum Force 0.005975 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.331307 0.001800 NO RMS Displacement 0.050935 0.001200 NO Predicted change in Energy=-9.851914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614503 0.022443 -0.037923 2 6 0 1.869040 -0.550105 0.181854 3 6 0 2.985897 0.272365 0.387924 4 6 0 2.833923 1.675196 0.375905 5 6 0 1.577278 2.239365 0.129736 6 6 0 0.468173 1.413823 -0.069955 7 1 0 4.399919 -1.372307 0.368492 8 1 0 -0.252723 -0.617064 -0.196445 9 1 0 1.981028 -1.632128 0.180619 10 6 0 4.351422 -0.284728 0.571121 11 6 0 4.036182 2.533922 0.649940 12 1 0 1.463768 3.321654 0.087324 13 1 0 -0.509291 1.852800 -0.259729 14 1 0 4.330803 2.458462 1.716810 15 8 0 5.182065 2.196660 -0.132950 16 16 0 5.493633 0.576078 -0.584819 17 1 0 3.876086 3.604137 0.399777 18 1 0 4.711828 -0.141746 1.603104 19 8 0 4.973945 0.381797 -1.937007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396416 0.000000 3 C 2.422254 1.402245 0.000000 4 C 2.797976 2.433232 1.411090 0.000000 5 C 2.422765 2.805171 2.433096 1.399301 0.000000 6 C 1.399420 2.425458 2.802055 2.421545 1.396964 7 H 4.054612 2.667621 2.169052 3.426321 4.590042 8 H 1.089118 2.156263 3.408992 3.887084 3.408003 9 H 2.157025 1.087803 2.163291 3.421104 3.892821 10 C 3.798664 2.526692 1.486127 2.486405 3.776472 11 C 4.299834 3.798267 2.507268 1.502642 2.530531 12 H 3.409066 3.894059 3.421315 2.161348 1.089051 13 H 2.159240 3.409605 3.890188 3.407734 2.157518 14 H 4.777464 4.179455 2.890282 2.156891 3.185703 15 O 5.059534 4.315085 2.966038 2.458583 3.614598 16 S 4.940801 3.872176 2.706882 3.033992 4.314505 17 H 4.863953 4.618815 3.448663 2.192598 2.687014 18 H 4.416786 3.204395 2.151044 2.886836 4.203083 19 O 4.768689 3.872783 3.060983 3.406191 4.388546 6 7 8 9 10 6 C 0.000000 7 H 4.838738 0.000000 8 H 2.158748 4.747276 0.000000 9 H 3.410181 2.440049 2.482373 0.000000 10 C 4.286685 1.107357 4.679503 2.754404 0.000000 11 C 3.808354 3.933210 5.388857 4.669035 2.837319 12 H 2.157722 5.543763 4.305852 4.981587 4.645276 13 H 1.088187 5.907311 2.483961 4.305847 5.374557 14 H 4.382203 4.061715 5.841927 4.961275 2.972898 15 O 4.778868 3.687916 6.120294 5.000458 2.709792 16 S 5.120756 2.429242 5.881754 4.219059 1.838975 17 H 4.078234 5.004036 5.934735 5.572947 3.921552 18 H 4.819494 1.770828 5.301987 3.420814 1.102418 19 O 4.985272 2.953255 5.598691 4.183035 2.668800 11 12 13 14 15 11 C 0.000000 12 H 2.748521 0.000000 13 H 4.685376 2.484137 0.000000 14 H 1.109372 3.408843 5.263082 0.000000 15 O 1.428184 3.890998 5.703144 2.052998 0.000000 16 S 2.735314 4.922374 6.145795 3.192653 1.711007 17 H 1.110663 2.448816 4.767982 1.803861 1.992579 18 H 2.919627 4.984237 5.891387 2.630436 2.950111 19 O 3.493327 5.006198 5.919712 4.251652 2.567424 16 17 18 19 16 S 0.000000 17 H 3.571418 0.000000 18 H 2.431768 4.022201 0.000000 19 O 1.461586 4.129084 3.588201 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 -2.798872 -0.927330 -0.177325 2 6 0 -1.594882 -1.423967 0.326398 3 6 0 -0.513270 -0.555938 0.533593 4 6 0 -0.649966 0.816440 0.235154 5 6 0 -1.852250 1.299850 -0.292927 6 6 0 -2.927154 0.430153 -0.492221 7 1 0 0.874403 -2.147253 1.030448 8 1 0 -3.638956 -1.601917 -0.336600 9 1 0 -1.493084 -2.484577 0.545625 10 6 0 0.805992 -1.042120 1.014995 11 6 0 0.506490 1.734497 0.513924 12 1 0 -1.949165 2.352491 -0.554817 13 1 0 -3.862582 0.806631 -0.901354 14 1 0 0.641202 1.866544 1.607141 15 8 0 1.751688 1.278430 -0.016355 16 16 0 2.112281 -0.391841 -0.104191 17 1 0 0.393785 2.735348 0.045771 18 1 0 1.012732 -0.700842 2.042669 19 8 0 1.794393 -0.846741 -1.456318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9406931 0.7945388 0.6655903 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 344.5942599715 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.001054 0.006968 -0.007376 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.756313613956E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9978 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 -0.000513205 0.000459055 -0.000181268 2 6 0.001095966 0.000159564 -0.000160109 3 6 0.000231138 0.001141352 -0.000909720 4 6 0.001566434 -0.000706236 0.000549531 5 6 0.000704588 0.000061417 0.000478721 6 6 -0.000254007 -0.000558061 -0.000117948 7 1 -0.000682595 0.001049824 0.000759820 8 1 -0.000040084 -0.000119325 0.000038126 9 1 -0.000049560 -0.000113356 0.000130010 10 6 0.000573017 -0.001514418 -0.001700828 11 6 -0.003329365 0.001936194 -0.000479704 12 1 -0.000091800 0.000092726 0.000211226 13 1 -0.000101372 0.000119576 0.000050838 14 1 0.000788262 0.000144359 0.000055088 15 8 0.003750658 -0.008836216 0.001095310 16 16 -0.006161586 0.009325761 -0.002943375 17 1 -0.000475031 -0.000470579 -0.000480344 18 1 0.000496527 -0.000185637 0.001170639 19 8 0.002492013 -0.001986002 0.002433986 ------------------------------------------------------------------- Cartesian Forces: Max 0.009325761 RMS 0.002205161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006893913 RMS 0.000962701 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.17D-03 DEPred=-9.85D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 4.3754D+00 9.6864D-01 Trust test= 1.19D+00 RLast= 3.23D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.01010 0.01438 0.01648 0.01665 Eigenvalues --- 0.02075 0.02097 0.02104 0.02117 0.02118 Eigenvalues --- 0.02131 0.04580 0.05731 0.06685 0.07192 Eigenvalues --- 0.08133 0.09440 0.11208 0.12145 0.12353 Eigenvalues --- 0.15998 0.15999 0.16000 0.16003 0.16228 Eigenvalues --- 0.19952 0.22000 0.22420 0.23032 0.23418 Eigenvalues --- 0.23654 0.24642 0.30858 0.31999 0.32703 Eigenvalues --- 0.32834 0.32920 0.33261 0.34872 0.34900 Eigenvalues --- 0.34986 0.35004 0.35032 0.38974 0.41513 Eigenvalues --- 0.42490 0.45198 0.45349 0.45839 0.46132 Eigenvalues --- 0.48198 RFO step: Lambda=-6.66659397D-04 EMin= 3.40593662D-03 Quartic linear search produced a step of 0.47087. Iteration 1 RMS(Cart)= 0.02840817 RMS(Int)= 0.00059591 Iteration 2 RMS(Cart)= 0.00066443 RMS(Int)= 0.00028427 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00028427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63884 0.00051 -0.00007 0.00152 0.00151 2.64036 R2 2.64452 -0.00024 -0.00177 -0.00059 -0.00224 2.64228 R3 2.05814 0.00010 0.00002 0.00038 0.00040 2.05854 R4 2.64986 -0.00051 0.00022 -0.00146 -0.00129 2.64857 R5 2.05565 0.00011 -0.00001 0.00041 0.00040 2.05605 R6 2.66657 -0.00108 0.00305 -0.00391 -0.00104 2.66553 R7 2.80837 -0.00071 0.00277 -0.00426 -0.00141 2.80696 R8 2.64430 -0.00030 0.00035 -0.00067 -0.00038 2.64391 R9 2.83958 -0.00155 0.00020 -0.00592 -0.00588 2.83370 R10 2.63988 0.00046 -0.00030 0.00158 0.00133 2.64121 R11 2.05801 0.00009 0.00000 0.00045 0.00045 2.05846 R12 2.05638 0.00013 0.00007 0.00048 0.00055 2.05693 R13 2.09260 -0.00120 -0.00101 -0.00518 -0.00619 2.08641 R14 3.47516 -0.00050 0.00393 -0.00679 -0.00290 3.47226 R15 2.08327 0.00123 0.00161 0.00307 0.00468 2.08795 R16 2.09641 0.00025 0.00002 0.00103 0.00105 2.09746 R17 2.69888 0.00113 0.00398 0.00203 0.00606 2.70494 R18 2.09885 -0.00028 -0.00095 -0.00111 -0.00206 2.09679 R19 3.23334 -0.00689 -0.00500 -0.01949 -0.02437 3.20896 R20 2.76200 -0.00287 -0.00237 -0.00456 -0.00693 2.75507 A1 2.10041 -0.00022 -0.00032 -0.00145 -0.00175 2.09866 A2 2.09153 0.00003 0.00016 0.00000 0.00013 2.09166 A3 2.09118 0.00019 0.00017 0.00151 0.00166 2.09284 A4 2.09231 0.00000 0.00214 0.00081 0.00281 2.09512 A5 2.09456 -0.00003 -0.00114 -0.00069 -0.00177 2.09279 A6 2.09623 0.00004 -0.00096 -0.00006 -0.00097 2.09527 A7 2.08987 0.00029 -0.00198 0.00125 -0.00067 2.08920 A8 2.12950 -0.00017 -0.00806 -0.00240 -0.00988 2.11961 A9 2.06312 -0.00011 0.00997 0.00139 0.01070 2.07383 A10 2.09328 0.00009 -0.00109 -0.00093 -0.00188 2.09140 A11 2.07192 0.00004 0.00786 0.00579 0.01274 2.08465 A12 2.11789 -0.00013 -0.00648 -0.00495 -0.01080 2.10709 A13 2.09426 0.00001 0.00181 0.00139 0.00303 2.09729 A14 2.09570 0.00004 -0.00080 -0.00017 -0.00089 2.09481 A15 2.09320 -0.00005 -0.00101 -0.00120 -0.00213 2.09108 A16 2.09586 -0.00016 -0.00049 -0.00089 -0.00136 2.09450 A17 2.09324 0.00016 0.00026 0.00119 0.00144 2.09468 A18 2.09404 0.00001 0.00022 -0.00028 -0.00007 2.09397 A19 1.96693 0.00008 -0.00096 -0.00195 -0.00290 1.96403 A20 1.89416 -0.00080 0.01056 -0.01024 -0.00026 1.89390 A21 1.94676 -0.00002 -0.00554 0.00482 -0.00060 1.94616 A22 1.89390 0.00068 0.00454 0.00851 0.01338 1.90727 A23 1.85913 -0.00031 -0.00326 -0.00067 -0.00399 1.85514 A24 1.90144 0.00042 -0.00541 0.00000 -0.00541 1.89602 A25 1.92729 0.00067 0.00112 0.00312 0.00432 1.93162 A26 1.98999 -0.00105 0.00407 0.00458 0.00765 1.99764 A27 1.97606 -0.00008 -0.00247 -0.00287 -0.00495 1.97111 A28 1.87342 -0.00058 -0.00214 -0.01245 -0.01427 1.85915 A29 1.89698 0.00015 0.00027 0.00404 0.00424 1.90122 A30 1.79233 0.00089 -0.00109 0.00302 0.00227 1.79461 A31 2.11127 0.00132 0.00703 0.01130 0.01726 2.12853 A32 1.73579 0.00014 0.01439 -0.00793 0.00525 1.74104 A33 1.87388 0.00034 0.00226 0.00228 0.00407 1.87795 A34 1.88124 0.00224 0.00877 0.02829 0.03700 1.91824 D1 0.01365 -0.00006 0.00102 -0.00272 -0.00169 0.01197 D2 -3.11457 -0.00016 -0.00190 -0.00789 -0.00981 -3.12437 D3 -3.14003 0.00005 0.00147 0.00246 0.00395 -3.13609 D4 0.01493 -0.00005 -0.00145 -0.00271 -0.00417 0.01076 D5 -0.00964 0.00004 0.00184 0.00277 0.00463 -0.00501 D6 3.12219 0.00011 0.00066 0.00565 0.00633 3.12852 D7 -3.13914 -0.00007 0.00139 -0.00240 -0.00100 -3.14014 D8 -0.00731 0.00000 0.00022 0.00049 0.00070 -0.00661 D9 0.00336 0.00002 -0.00391 -0.00199 -0.00597 -0.00261 D10 -3.09741 -0.00019 -0.00211 -0.00882 -0.01094 -3.10835 D11 3.13157 0.00012 -0.00099 0.00318 0.00215 3.13372 D12 0.03079 -0.00008 0.00082 -0.00365 -0.00281 0.02798 D13 -0.02441 0.00004 0.00401 0.00669 0.01077 -0.01365 D14 3.10236 0.00001 0.01573 -0.00016 0.01589 3.11825 D15 3.07790 0.00023 0.00191 0.01318 0.01513 3.09303 D16 -0.07851 0.00020 0.01363 0.00633 0.02025 -0.05826 D17 0.15742 -0.00041 0.00756 -0.00515 0.00256 0.15998 D18 2.25544 -0.00005 0.01963 -0.00266 0.01734 2.27278 D19 -1.93290 -0.00006 0.01646 -0.00634 0.01011 -1.92279 D20 -2.94395 -0.00062 0.00957 -0.01188 -0.00211 -2.94606 D21 -0.84593 -0.00027 0.02164 -0.00939 0.01267 -0.83326 D22 1.24891 -0.00027 0.01847 -0.01307 0.00544 1.25435 D23 0.02850 -0.00006 -0.00112 -0.00666 -0.00785 0.02066 D24 -3.10634 -0.00014 -0.00063 -0.00948 -0.01015 -3.11649 D25 -3.09788 -0.00003 -0.01349 0.00027 -0.01324 -3.11111 D26 0.05047 -0.00012 -0.01300 -0.00255 -0.01554 0.03493 D27 -1.23340 0.00024 -0.02723 -0.02929 -0.05642 -1.28982 D28 0.87738 -0.00075 -0.02635 -0.03993 -0.06641 0.81097 D29 2.91822 -0.00039 -0.02665 -0.03481 -0.06160 2.85662 D30 1.89316 0.00022 -0.01520 -0.03620 -0.05117 1.84199 D31 -2.27925 -0.00077 -0.01433 -0.04684 -0.06116 -2.34041 D32 -0.23840 -0.00042 -0.01463 -0.04172 -0.05636 -0.29476 D33 -0.01155 0.00003 -0.00178 0.00196 0.00018 -0.01137 D34 3.13981 -0.00005 -0.00061 -0.00094 -0.00153 3.13828 D35 3.12330 0.00011 -0.00227 0.00478 0.00248 3.12578 D36 -0.00852 0.00004 -0.00110 0.00188 0.00077 -0.00775 D37 0.95268 0.00075 -0.04346 0.03446 -0.00922 0.94346 D38 -1.00418 -0.00185 -0.05923 0.00609 -0.05328 -1.05746 D39 3.09553 0.00078 -0.03567 0.03102 -0.00463 3.09090 D40 1.13867 -0.00183 -0.05144 0.00265 -0.04869 1.08998 D41 -1.17018 0.00101 -0.03995 0.03483 -0.00507 -1.17525 D42 -3.12704 -0.00160 -0.05572 0.00645 -0.04914 3.10701 D43 -0.58456 0.00083 -0.00466 0.07432 0.07012 -0.51445 D44 1.55595 0.00058 -0.00212 0.07224 0.07018 1.62613 D45 -2.72914 0.00092 -0.00315 0.07325 0.07037 -2.65877 D46 -0.26235 -0.00098 0.03216 -0.06853 -0.03621 -0.29856 D47 1.68873 0.00014 0.04271 -0.06060 -0.01745 1.67128 Item Value Threshold Converged? Maximum Force 0.006894 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.128892 0.001800 NO RMS Displacement 0.028467 0.001200 NO Predicted change in Energy=-4.551167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612926 0.024100 -0.039628 2 6 0 1.871295 -0.546537 0.167966 3 6 0 2.987645 0.274108 0.379345 4 6 0 2.834560 1.676315 0.378177 5 6 0 1.573883 2.238546 0.149993 6 6 0 0.463353 1.414257 -0.051859 7 1 0 4.381276 -1.380928 0.350751 8 1 0 -0.253431 -0.616865 -0.198472 9 1 0 1.984180 -1.628652 0.160414 10 6 0 4.346365 -0.297735 0.561636 11 6 0 4.027251 2.548199 0.634875 12 1 0 1.456339 3.321187 0.125112 13 1 0 -0.516557 1.854963 -0.226050 14 1 0 4.308565 2.521297 1.708224 15 8 0 5.198453 2.182249 -0.102179 16 16 0 5.503715 0.577398 -0.565693 17 1 0 3.865017 3.603110 0.331570 18 1 0 4.702592 -0.172484 1.600004 19 8 0 5.040049 0.358095 -1.930409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397217 0.000000 3 C 2.424321 1.401563 0.000000 4 C 2.800006 2.431695 1.410539 0.000000 5 C 2.421398 2.800976 2.431119 1.399099 0.000000 6 C 1.398234 2.423909 2.803199 2.424093 1.397667 7 H 4.040663 2.651344 2.163833 3.426343 4.585014 8 H 1.089331 2.157240 3.410613 3.889330 3.407914 9 H 2.156837 1.088014 2.162261 3.419558 3.888917 10 C 3.795216 2.518502 1.485380 2.493208 3.780057 11 C 4.299261 3.800466 2.513477 1.499529 2.519922 12 H 3.407238 3.890157 3.419682 2.160819 1.089288 13 H 2.159293 3.409441 3.891662 3.409837 2.158352 14 H 4.790483 4.210022 2.925851 2.157709 3.160145 15 O 5.068390 4.311523 2.959821 2.464691 3.633768 16 S 4.950020 3.872462 2.704753 3.036923 4.326107 17 H 4.850072 4.606655 3.443010 2.185533 2.672882 18 H 4.410488 3.194822 2.151858 2.898355 4.207661 19 O 4.825559 3.906730 3.091016 3.454194 4.458528 6 7 8 9 10 6 C 0.000000 7 H 4.829625 0.000000 8 H 2.158873 4.729265 0.000000 9 H 3.408412 2.417367 2.481817 0.000000 10 C 4.287782 1.104083 4.673086 2.740846 0.000000 11 C 3.802472 3.955263 5.388538 4.673900 2.864706 12 H 2.157249 5.542207 4.305378 4.978030 4.651817 13 H 1.088480 5.898513 2.485947 4.305650 5.376111 14 H 4.371393 4.132237 5.856224 5.002056 3.043523 15 O 4.797240 3.683634 6.129221 4.992342 2.705000 16 S 5.135134 2.436141 5.891167 4.216754 1.837440 17 H 4.063177 5.010742 5.920367 5.562210 3.937159 18 H 4.818458 1.767545 5.290950 3.403323 1.104895 19 O 5.058712 2.943106 5.654298 4.202028 2.668632 11 12 13 14 15 11 C 0.000000 12 H 2.732573 0.000000 13 H 4.676318 2.483031 0.000000 14 H 1.109928 3.358759 5.240917 0.000000 15 O 1.431392 3.918196 5.725713 2.045584 0.000000 16 S 2.739593 4.938304 6.163700 3.221463 1.698110 17 H 1.109572 2.433893 4.750278 1.806165 1.996256 18 H 2.964739 4.991913 5.889357 2.724596 2.947554 19 O 3.521789 5.084099 6.001776 4.295831 2.587480 16 17 18 19 16 S 0.000000 17 H 3.556030 0.000000 18 H 2.427831 4.070082 0.000000 19 O 1.457919 4.126424 3.585973 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 -2.801409 -0.941290 -0.180442 2 6 0 -1.589090 -1.428707 0.314455 3 6 0 -0.513440 -0.554376 0.521577 4 6 0 -0.660291 0.816848 0.225265 5 6 0 -1.871888 1.291986 -0.288305 6 6 0 -2.943195 0.416069 -0.484631 7 1 0 0.864029 -2.147562 1.018073 8 1 0 -3.636958 -1.622837 -0.335340 9 1 0 -1.479715 -2.488678 0.534164 10 6 0 0.801856 -1.045289 1.006710 11 6 0 0.484359 1.752140 0.477441 12 1 0 -1.981096 2.346094 -0.540254 13 1 0 -3.885411 0.789621 -0.881463 14 1 0 0.604553 1.940132 1.564709 15 8 0 1.750131 1.280927 0.003455 16 16 0 2.115255 -0.374857 -0.089507 17 1 0 0.371838 2.724163 -0.045686 18 1 0 1.001772 -0.712888 2.041281 19 8 0 1.856806 -0.865252 -1.437930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9470457 0.7899995 0.6593185 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 344.2811342583 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002683 0.002294 -0.002831 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.762880502516E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9978 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 0.000071812 -0.000446251 0.000135955 2 6 -0.000680188 -0.000257675 0.000121346 3 6 0.000295284 0.000737090 -0.000655702 4 6 0.000987781 -0.001357537 -0.000339970 5 6 -0.000673627 0.000206640 0.000155791 6 6 0.000069371 0.000464198 0.000017235 7 1 0.000095127 -0.000239885 -0.000112408 8 1 0.000098907 -0.000045386 -0.000094850 9 1 -0.000057621 -0.000141351 -0.000121412 10 6 -0.000013022 0.001145605 0.000303221 11 6 -0.000675331 0.001321286 -0.000099063 12 1 -0.000129013 0.000060043 0.000062780 13 1 0.000064629 0.000066655 0.000020662 14 1 0.000390995 0.000154634 0.000012422 15 8 0.001212865 -0.006414119 0.001262258 16 16 -0.001025641 0.005780349 -0.001207150 17 1 -0.000190472 0.000168489 -0.000362599 18 1 0.000108379 -0.000095063 0.000311060 19 8 0.000049766 -0.001107722 0.000590424 ------------------------------------------------------------------- Cartesian Forces: Max 0.006414119 RMS 0.001266891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004793910 RMS 0.000608424 Search for a local minimum. Step number 8 out of a maximum of 111 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 6 7 8 DE= -6.57D-04 DEPred=-4.55D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 4.3754D+00 6.7923D-01 Trust test= 1.44D+00 RLast= 2.26D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00312 0.00739 0.01446 0.01645 0.01662 Eigenvalues --- 0.02082 0.02099 0.02103 0.02117 0.02118 Eigenvalues --- 0.02135 0.04609 0.05512 0.06653 0.07173 Eigenvalues --- 0.07839 0.09465 0.11155 0.12236 0.12408 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16584 Eigenvalues --- 0.20745 0.21999 0.22477 0.23011 0.23544 Eigenvalues --- 0.23685 0.24660 0.30356 0.31387 0.32544 Eigenvalues --- 0.32804 0.32919 0.33599 0.34313 0.34873 Eigenvalues --- 0.34903 0.35000 0.35006 0.39071 0.41506 Eigenvalues --- 0.42497 0.44914 0.45645 0.45965 0.46554 Eigenvalues --- 0.48259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.05402285D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.74252 -0.74252 Iteration 1 RMS(Cart)= 0.02955215 RMS(Int)= 0.00147789 Iteration 2 RMS(Cart)= 0.00162656 RMS(Int)= 0.00072032 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00072032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 -0.00014 0.00112 -0.00063 0.00063 2.64098 R2 2.64228 0.00048 -0.00166 0.00028 -0.00116 2.64112 R3 2.05854 -0.00004 0.00030 -0.00038 -0.00008 2.05846 R4 2.64857 0.00071 -0.00096 0.00189 0.00084 2.64941 R5 2.05605 0.00014 0.00030 0.00013 0.00042 2.05647 R6 2.66553 -0.00082 -0.00077 0.00462 0.00390 2.66943 R7 2.80696 -0.00001 -0.00105 0.00514 0.00453 2.81149 R8 2.64391 0.00066 -0.00028 0.00229 0.00188 2.64579 R9 2.83370 0.00004 -0.00437 0.00501 0.00048 2.83418 R10 2.64121 -0.00016 0.00099 -0.00087 0.00021 2.64142 R11 2.05846 0.00007 0.00033 0.00008 0.00041 2.05886 R12 2.05693 -0.00003 0.00041 -0.00033 0.00008 2.05701 R13 2.08641 0.00026 -0.00459 0.00094 -0.00365 2.08276 R14 3.47226 -0.00002 -0.00215 0.00360 0.00153 3.47379 R15 2.08795 0.00032 0.00347 0.00001 0.00349 2.09144 R16 2.09746 0.00011 0.00078 0.00129 0.00207 2.09953 R17 2.70494 0.00012 0.00450 0.00392 0.00807 2.71301 R18 2.09679 0.00029 -0.00153 0.00088 -0.00065 2.09613 R19 3.20896 -0.00479 -0.01810 -0.01346 -0.03182 3.17714 R20 2.75507 -0.00040 -0.00514 0.00177 -0.00338 2.75169 A1 2.09866 -0.00002 -0.00130 0.00060 -0.00059 2.09807 A2 2.09166 -0.00008 0.00010 -0.00082 -0.00077 2.09089 A3 2.09284 0.00010 0.00123 0.00019 0.00136 2.09420 A4 2.09512 -0.00011 0.00208 -0.00025 0.00161 2.09673 A5 2.09279 -0.00004 -0.00132 -0.00067 -0.00189 2.09090 A6 2.09527 0.00015 -0.00072 0.00090 0.00028 2.09555 A7 2.08920 0.00012 -0.00050 -0.00001 -0.00050 2.08870 A8 2.11961 0.00040 -0.00734 0.00225 -0.00415 2.11547 A9 2.07383 -0.00051 0.00795 -0.00249 0.00449 2.07832 A10 2.09140 0.00009 -0.00140 -0.00159 -0.00269 2.08871 A11 2.08465 -0.00025 0.00946 0.00408 0.01200 2.09665 A12 2.10709 0.00016 -0.00802 -0.00249 -0.00927 2.09781 A13 2.09729 -0.00009 0.00225 0.00031 0.00226 2.09955 A14 2.09481 0.00016 -0.00066 0.00091 0.00040 2.09521 A15 2.09108 -0.00006 -0.00158 -0.00123 -0.00265 2.08842 A16 2.09450 0.00002 -0.00101 0.00093 -0.00002 2.09448 A17 2.09468 0.00008 0.00107 0.00013 0.00116 2.09584 A18 2.09397 -0.00010 -0.00005 -0.00108 -0.00116 2.09281 A19 1.96403 -0.00004 -0.00215 0.00614 0.00439 1.96842 A20 1.89390 0.00019 -0.00019 -0.01055 -0.01042 1.88347 A21 1.94616 0.00003 -0.00045 0.00018 -0.00093 1.94523 A22 1.90727 -0.00032 0.00993 0.00526 0.01534 1.92261 A23 1.85514 -0.00002 -0.00297 -0.00092 -0.00383 1.85131 A24 1.89602 0.00015 -0.00402 0.00018 -0.00423 1.89179 A25 1.93162 0.00051 0.00321 -0.00145 0.00235 1.93397 A26 1.99764 -0.00086 0.00568 0.00691 0.00927 2.00691 A27 1.97111 0.00006 -0.00368 0.00071 -0.00207 1.96904 A28 1.85915 -0.00023 -0.01060 -0.01039 -0.01968 1.83947 A29 1.90122 0.00000 0.00315 -0.00005 0.00289 1.90412 A30 1.79461 0.00051 0.00169 0.00381 0.00631 1.80092 A31 2.12853 0.00174 0.01282 0.01215 0.02081 2.14933 A32 1.74104 -0.00080 0.00390 -0.01613 -0.01457 1.72647 A33 1.87795 -0.00069 0.00302 -0.00286 0.00066 1.87861 A34 1.91824 0.00141 0.02748 0.01447 0.04186 1.96010 D1 0.01197 -0.00005 -0.00125 0.00060 -0.00068 0.01129 D2 -3.12437 0.00004 -0.00728 0.00555 -0.00188 -3.12626 D3 -3.13609 -0.00008 0.00293 -0.00459 -0.00161 -3.13769 D4 0.01076 0.00000 -0.00310 0.00036 -0.00282 0.00795 D5 -0.00501 0.00001 0.00344 -0.00026 0.00327 -0.00174 D6 3.12852 0.00002 0.00470 -0.00362 0.00111 3.12963 D7 -3.14014 0.00005 -0.00074 0.00494 0.00421 -3.13593 D8 -0.00661 0.00006 0.00052 0.00158 0.00205 -0.00456 D9 -0.00261 0.00005 -0.00443 -0.00022 -0.00479 -0.00741 D10 -3.10835 -0.00003 -0.00812 0.00823 -0.00025 -3.10860 D11 3.13372 -0.00004 0.00160 -0.00519 -0.00359 3.13013 D12 0.02798 -0.00012 -0.00209 0.00327 0.00095 0.02894 D13 -0.01365 -0.00002 0.00799 -0.00047 0.00772 -0.00593 D14 3.11825 -0.00011 0.01180 0.00012 0.01240 3.13064 D15 3.09303 0.00008 0.01123 -0.00860 0.00310 3.09612 D16 -0.05826 -0.00002 0.01503 -0.00801 0.00777 -0.05049 D17 0.15998 0.00001 0.00190 -0.01731 -0.01533 0.14466 D18 2.27278 -0.00028 0.01288 -0.01400 -0.00040 2.27238 D19 -1.92279 0.00004 0.00751 -0.02046 -0.01278 -1.93557 D20 -2.94606 -0.00008 -0.00157 -0.00898 -0.01071 -2.95677 D21 -0.83326 -0.00037 0.00941 -0.00566 0.00422 -0.82904 D22 1.25435 -0.00005 0.00404 -0.01213 -0.00816 1.24619 D23 0.02066 -0.00002 -0.00583 0.00081 -0.00517 0.01549 D24 -3.11649 -0.00006 -0.00754 0.00273 -0.00482 -3.12131 D25 -3.11111 0.00008 -0.00983 0.00018 -0.00996 -3.12108 D26 0.03493 0.00004 -0.01154 0.00210 -0.00962 0.02531 D27 -1.28982 0.00013 -0.04189 -0.03203 -0.07345 -1.36327 D28 0.81097 -0.00039 -0.04931 -0.04181 -0.09088 0.72009 D29 2.85662 -0.00028 -0.04574 -0.03140 -0.07748 2.77914 D30 1.84199 0.00004 -0.03799 -0.03144 -0.06872 1.77328 D31 -2.34041 -0.00048 -0.04541 -0.04121 -0.08614 -2.42655 D32 -0.29476 -0.00038 -0.04184 -0.03080 -0.07274 -0.36750 D33 -0.01137 0.00002 0.00013 -0.00047 -0.00033 -0.01171 D34 3.13828 0.00001 -0.00114 0.00288 0.00181 3.14009 D35 3.12578 0.00007 0.00184 -0.00238 -0.00067 3.12511 D36 -0.00775 0.00006 0.00058 0.00097 0.00147 -0.00628 D37 0.94346 0.00063 -0.00685 0.05548 0.04732 0.99078 D38 -1.05746 -0.00035 -0.03956 0.04740 0.00728 -1.05019 D39 3.09090 0.00050 -0.00344 0.05963 0.05566 -3.13662 D40 1.08998 -0.00048 -0.03616 0.05156 0.01562 1.10559 D41 -1.17525 0.00040 -0.00377 0.06148 0.05707 -1.11818 D42 3.10701 -0.00058 -0.03648 0.05340 0.01702 3.12404 D43 -0.51445 0.00028 0.05206 0.10679 0.15946 -0.35499 D44 1.62613 0.00021 0.05211 0.10181 0.15398 1.78011 D45 -2.65877 0.00034 0.05225 0.09938 0.15228 -2.50649 D46 -0.29856 -0.00034 -0.02689 -0.10620 -0.13345 -0.43201 D47 1.67128 -0.00100 -0.01296 -0.11200 -0.12547 1.54581 Item Value Threshold Converged? Maximum Force 0.004794 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.145079 0.001800 NO RMS Displacement 0.029468 0.001200 NO Predicted change in Energy=-3.605043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613729 0.023318 -0.042382 2 6 0 1.872727 -0.548425 0.160537 3 6 0 2.990385 0.269537 0.378268 4 6 0 2.838952 1.673992 0.382512 5 6 0 1.575502 2.235588 0.162148 6 6 0 0.464210 1.412916 -0.042844 7 1 0 4.378965 -1.394578 0.351791 8 1 0 -0.251566 -0.617446 -0.207421 9 1 0 1.983961 -1.630856 0.145320 10 6 0 4.348344 -0.311852 0.555511 11 6 0 4.025063 2.558328 0.628369 12 1 0 1.455182 3.318297 0.145303 13 1 0 -0.515420 1.856227 -0.212197 14 1 0 4.272507 2.594849 1.710869 15 8 0 5.234877 2.145949 -0.025407 16 16 0 5.495824 0.577583 -0.572036 17 1 0 3.875544 3.592138 0.255187 18 1 0 4.710642 -0.185019 1.593552 19 8 0 5.018052 0.380080 -1.933304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397549 0.000000 3 C 2.426122 1.402009 0.000000 4 C 2.803012 2.433516 1.412602 0.000000 5 C 2.420946 2.799834 2.431863 1.400092 0.000000 6 C 1.397619 2.423250 2.804677 2.426621 1.397777 7 H 4.042624 2.652129 2.167519 3.433469 4.590586 8 H 1.089289 2.157029 3.411747 3.892301 3.408014 9 H 2.156168 1.088238 2.163019 3.421884 3.887996 10 C 3.796994 2.518065 1.487777 2.500353 3.785873 11 C 4.302719 3.808324 2.524217 1.499785 2.514334 12 H 3.405900 3.889230 3.421412 2.162135 1.089504 13 H 2.159483 3.409476 3.893187 3.411554 2.157777 14 H 4.803470 4.247663 2.970983 2.160461 3.130726 15 O 5.085358 4.312573 2.953239 2.475803 3.665275 16 S 4.941923 3.864116 2.697257 3.028572 4.319368 17 H 4.844013 4.600489 3.440688 2.184037 2.671906 18 H 4.416377 3.199900 2.154720 2.902717 4.211574 19 O 4.806343 3.890934 3.076853 3.433029 4.436776 6 7 8 9 10 6 C 0.000000 7 H 4.833536 0.000000 8 H 2.159118 4.728475 0.000000 9 H 3.407286 2.415472 2.479719 0.000000 10 C 4.291777 1.102151 4.672753 2.738309 0.000000 11 C 3.800286 3.978343 5.391998 4.684944 2.889247 12 H 2.155899 5.549986 4.304355 4.977321 4.660111 13 H 1.088522 5.902612 2.487709 4.305168 5.380162 14 H 4.356100 4.215917 5.870767 5.054204 3.128820 15 O 4.826687 3.661994 6.145774 4.986168 2.676601 16 S 5.127862 2.447499 5.881627 4.210106 1.838252 17 H 4.058945 5.012994 5.913344 5.556062 3.943966 18 H 4.823212 1.764940 5.296603 3.409195 1.106741 19 O 5.037665 2.963023 5.634058 4.191689 2.668611 11 12 13 14 15 11 C 0.000000 12 H 2.723086 0.000000 13 H 4.670705 2.479663 0.000000 14 H 1.111021 3.303286 5.212293 0.000000 15 O 1.435663 3.961015 5.760621 2.035270 0.000000 16 S 2.743623 4.934864 6.156255 3.282914 1.681271 17 H 1.109227 2.438282 4.744724 1.808639 2.004490 18 H 2.987901 4.996866 5.893992 2.816628 2.886047 19 O 3.506132 5.064363 5.980011 4.329092 2.608712 16 17 18 19 16 S 0.000000 17 H 3.520959 0.000000 18 H 2.426489 4.093351 0.000000 19 O 1.456133 4.051189 3.585046 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 -2.802223 -0.937970 -0.170675 2 6 0 -1.588148 -1.424653 0.321567 3 6 0 -0.509914 -0.551614 0.523669 4 6 0 -0.654156 0.820143 0.218842 5 6 0 -1.870169 1.293238 -0.288849 6 6 0 -2.943959 0.418338 -0.476746 7 1 0 0.860606 -2.150873 1.035706 8 1 0 -3.637537 -1.620498 -0.322190 9 1 0 -1.480677 -2.484449 0.544153 10 6 0 0.805746 -1.050461 1.007064 11 6 0 0.488057 1.765589 0.444316 12 1 0 -1.982009 2.346563 -0.543833 13 1 0 -3.886990 0.793168 -0.870540 14 1 0 0.577099 2.027488 1.520350 15 8 0 1.777611 1.259614 0.067262 16 16 0 2.107650 -0.380013 -0.104113 17 1 0 0.398451 2.697923 -0.149913 18 1 0 1.015249 -0.706301 2.037858 19 8 0 1.830140 -0.861922 -1.449876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9462627 0.7910985 0.6602668 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 344.2900344163 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000824 -0.001059 0.001357 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.767762075243E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9978 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 0.000493871 -0.000836606 0.000148348 2 6 -0.000618313 0.000166984 0.000451391 3 6 0.001228235 0.001288758 -0.000512438 4 6 0.001206611 -0.002659847 -0.000785856 5 6 -0.000258069 -0.000045755 0.000204923 6 6 0.000245135 0.000858165 -0.000000594 7 1 0.000172588 -0.000351637 -0.000845514 8 1 0.000033722 0.000007006 -0.000044789 9 1 0.000086577 -0.000031582 -0.000104051 10 6 -0.002066464 0.002893280 0.001151276 11 6 0.000378192 -0.000001112 0.000110483 12 1 0.000026110 -0.000018250 0.000062960 13 1 0.000024601 -0.000012098 0.000074933 14 1 -0.000019985 0.000094414 -0.000336434 15 8 -0.001219246 -0.002573452 0.001065990 16 16 0.001871060 0.001546918 0.000520513 17 1 -0.000171559 0.000006414 -0.000346319 18 1 -0.000202571 -0.000038037 -0.000435872 19 8 -0.001210495 -0.000293563 -0.000378950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893280 RMS 0.000914803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002632109 RMS 0.000540715 Search for a local minimum. Step number 9 out of a maximum of 111 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= -4.88D-04 DEPred=-3.61D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 4.3754D+00 1.1930D+00 Trust test= 1.35D+00 RLast= 3.98D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00687 0.01467 0.01657 0.01694 Eigenvalues --- 0.02083 0.02099 0.02101 0.02118 0.02118 Eigenvalues --- 0.02136 0.04550 0.06045 0.06637 0.07163 Eigenvalues --- 0.07958 0.09407 0.11202 0.12315 0.12443 Eigenvalues --- 0.15999 0.15999 0.16000 0.16019 0.16431 Eigenvalues --- 0.20983 0.21999 0.22522 0.22996 0.23501 Eigenvalues --- 0.23678 0.24671 0.30066 0.31516 0.32543 Eigenvalues --- 0.32814 0.32931 0.33511 0.34543 0.34874 Eigenvalues --- 0.34903 0.35000 0.35007 0.39061 0.41514 Eigenvalues --- 0.42596 0.44490 0.45664 0.46034 0.46479 Eigenvalues --- 0.50957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-6.08377561D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50378 -0.43100 -0.07278 Iteration 1 RMS(Cart)= 0.02591356 RMS(Int)= 0.00123519 Iteration 2 RMS(Cart)= 0.00121771 RMS(Int)= 0.00077104 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00077104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64098 -0.00058 0.00043 -0.00134 -0.00079 2.64020 R2 2.64112 0.00053 -0.00075 0.00066 0.00014 2.64125 R3 2.05846 -0.00002 -0.00001 -0.00007 -0.00008 2.05838 R4 2.64941 0.00006 0.00033 -0.00112 -0.00088 2.64853 R5 2.05647 0.00004 0.00024 -0.00010 0.00014 2.05661 R6 2.66943 -0.00263 0.00189 -0.00501 -0.00299 2.66644 R7 2.81149 -0.00210 0.00218 -0.00664 -0.00403 2.80746 R8 2.64579 -0.00002 0.00092 -0.00091 -0.00012 2.64567 R9 2.83418 -0.00067 -0.00018 -0.00252 -0.00278 2.83141 R10 2.64142 -0.00045 0.00020 -0.00101 -0.00072 2.64070 R11 2.05886 -0.00002 0.00024 -0.00022 0.00002 2.05889 R12 2.05701 -0.00004 0.00008 -0.00008 0.00000 2.05701 R13 2.08276 0.00051 -0.00229 0.00066 -0.00163 2.08113 R14 3.47379 -0.00039 0.00056 -0.00055 0.00006 3.47386 R15 2.09144 -0.00048 0.00210 -0.00148 0.00061 2.09205 R16 2.09953 -0.00033 0.00112 -0.00093 0.00019 2.09972 R17 2.71301 -0.00118 0.00451 -0.00155 0.00257 2.71558 R18 2.09613 0.00015 -0.00048 -0.00010 -0.00058 2.09555 R19 3.17714 -0.00206 -0.01780 -0.00650 -0.02464 3.15250 R20 2.75169 0.00079 -0.00220 0.00125 -0.00096 2.75073 A1 2.09807 -0.00026 -0.00043 -0.00073 -0.00105 2.09702 A2 2.09089 0.00012 -0.00038 0.00051 0.00007 2.09096 A3 2.09420 0.00014 0.00081 0.00024 0.00099 2.09519 A4 2.09673 -0.00008 0.00102 -0.00003 0.00077 2.09750 A5 2.09090 0.00010 -0.00108 0.00081 -0.00016 2.09074 A6 2.09555 -0.00003 0.00007 -0.00078 -0.00060 2.09495 A7 2.08870 0.00035 -0.00030 0.00104 0.00078 2.08948 A8 2.11547 0.00003 -0.00281 -0.00091 -0.00277 2.11270 A9 2.07832 -0.00037 0.00304 0.00008 0.00214 2.08046 A10 2.08871 0.00030 -0.00149 0.00010 -0.00112 2.08758 A11 2.09665 0.00011 0.00697 0.00383 0.00932 2.10597 A12 2.09781 -0.00041 -0.00546 -0.00397 -0.00822 2.08959 A13 2.09955 -0.00008 0.00136 0.00016 0.00123 2.10077 A14 2.09521 0.00000 0.00014 -0.00062 -0.00034 2.09486 A15 2.08842 0.00008 -0.00149 0.00048 -0.00087 2.08755 A16 2.09448 -0.00023 -0.00011 -0.00052 -0.00057 2.09392 A17 2.09584 0.00012 0.00069 0.00010 0.00076 2.09660 A18 2.09281 0.00011 -0.00059 0.00045 -0.00018 2.09264 A19 1.96842 -0.00031 0.00200 -0.00239 0.00008 1.96850 A20 1.88347 0.00089 -0.00527 0.00001 -0.00492 1.87855 A21 1.94523 -0.00006 -0.00051 0.00139 0.00017 1.94540 A22 1.92261 -0.00083 0.00870 -0.00396 0.00485 1.92746 A23 1.85131 0.00033 -0.00222 0.00291 0.00074 1.85205 A24 1.89179 -0.00006 -0.00253 0.00214 -0.00074 1.89106 A25 1.93397 0.00019 0.00150 0.00009 0.00223 1.93620 A26 2.00691 -0.00035 0.00523 0.00175 0.00357 2.01048 A27 1.96904 -0.00013 -0.00140 -0.00253 -0.00307 1.96596 A28 1.83947 0.00004 -0.01095 -0.00289 -0.01249 1.82698 A29 1.90412 0.00009 0.00177 0.00152 0.00309 1.90721 A30 1.80092 0.00019 0.00334 0.00219 0.00637 1.80728 A31 2.14933 0.00088 0.01174 0.00498 0.01201 2.16134 A32 1.72647 -0.00124 -0.00696 -0.00929 -0.01871 1.70775 A33 1.87861 -0.00113 0.00063 -0.00536 -0.00390 1.87471 A34 1.96010 0.00041 0.02378 0.00267 0.02637 1.98648 D1 0.01129 -0.00005 -0.00046 -0.00095 -0.00144 0.00985 D2 -3.12626 0.00001 -0.00166 -0.00160 -0.00343 -3.12968 D3 -3.13769 -0.00004 -0.00052 0.00101 0.00054 -3.13716 D4 0.00795 0.00002 -0.00172 0.00036 -0.00145 0.00649 D5 -0.00174 0.00001 0.00198 0.00020 0.00227 0.00052 D6 3.12963 0.00007 0.00102 0.00332 0.00437 3.13400 D7 -3.13593 0.00000 0.00205 -0.00177 0.00029 -3.13564 D8 -0.00456 0.00006 0.00109 0.00136 0.00240 -0.00216 D9 -0.00741 0.00005 -0.00285 0.00096 -0.00202 -0.00943 D10 -3.10860 -0.00010 -0.00092 -0.00531 -0.00663 -3.11522 D11 3.13013 -0.00001 -0.00165 0.00161 -0.00003 3.13010 D12 0.02894 -0.00016 0.00028 -0.00465 -0.00463 0.02430 D13 -0.00593 -0.00001 0.00467 -0.00023 0.00464 -0.00128 D14 3.13064 -0.00022 0.00740 -0.00757 0.00025 3.13089 D15 3.09612 0.00014 0.00266 0.00588 0.00905 3.10517 D16 -0.05049 -0.00007 0.00539 -0.00146 0.00465 -0.04583 D17 0.14466 0.00039 -0.00753 0.01394 0.00647 0.15112 D18 2.27238 -0.00024 0.00106 0.00743 0.00921 2.28159 D19 -1.93557 0.00021 -0.00570 0.01087 0.00533 -1.93023 D20 -2.95677 0.00022 -0.00555 0.00769 0.00192 -2.95485 D21 -0.82904 -0.00040 0.00305 0.00118 0.00466 -0.82438 D22 1.24619 0.00005 -0.00372 0.00462 0.00079 1.24698 D23 0.01549 -0.00002 -0.00317 -0.00052 -0.00384 0.01166 D24 -3.12131 -0.00009 -0.00317 -0.00333 -0.00650 -3.12781 D25 -3.12108 0.00018 -0.00598 0.00681 0.00047 -3.12061 D26 0.02531 0.00012 -0.00598 0.00400 -0.00220 0.02311 D27 -1.36327 0.00007 -0.04111 -0.02154 -0.06216 -1.42543 D28 0.72009 0.00002 -0.05062 -0.02402 -0.07431 0.64578 D29 2.77914 -0.00008 -0.04351 -0.02176 -0.06562 2.71352 D30 1.77328 -0.00013 -0.03834 -0.02891 -0.06654 1.70674 D31 -2.42655 -0.00018 -0.04785 -0.03139 -0.07869 -2.50523 D32 -0.36750 -0.00029 -0.04075 -0.02914 -0.07000 -0.43749 D33 -0.01171 0.00003 -0.00016 0.00055 0.00039 -0.01132 D34 3.14009 -0.00003 0.00080 -0.00258 -0.00172 3.13837 D35 3.12511 0.00010 -0.00016 0.00334 0.00304 3.12815 D36 -0.00628 0.00004 0.00080 0.00022 0.00093 -0.00534 D37 0.99078 0.00012 0.02317 0.01568 0.03737 1.02815 D38 -1.05019 0.00059 -0.00021 0.01861 0.01776 -1.03243 D39 -3.13662 -0.00020 0.02770 0.01023 0.03730 -3.09933 D40 1.10559 0.00027 0.00432 0.01316 0.01769 1.12328 D41 -1.11818 -0.00029 0.02838 0.01278 0.04042 -1.07776 D42 3.12404 0.00018 0.00500 0.01570 0.02081 -3.13834 D43 -0.35499 0.00008 0.08543 0.04891 0.13474 -0.22025 D44 1.78011 0.00013 0.08268 0.04802 0.13072 1.91083 D45 -2.50649 0.00032 0.08184 0.04949 0.13192 -2.37457 D46 -0.43201 0.00045 -0.06987 -0.04078 -0.11075 -0.54276 D47 1.54581 -0.00132 -0.06448 -0.05071 -0.11600 1.42980 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.133094 0.001800 NO RMS Displacement 0.025897 0.001200 NO Predicted change in Energy=-1.713052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615588 0.022167 -0.041741 2 6 0 1.875098 -0.549635 0.154874 3 6 0 2.993511 0.266852 0.371256 4 6 0 2.844385 1.669949 0.378394 5 6 0 1.579707 2.232252 0.167488 6 6 0 0.466779 1.411899 -0.035325 7 1 0 4.374586 -1.400199 0.341252 8 1 0 -0.250176 -0.618280 -0.205253 9 1 0 1.986134 -1.632132 0.137661 10 6 0 4.347044 -0.319109 0.549390 11 6 0 4.023136 2.562435 0.621215 12 1 0 1.459035 3.315029 0.158795 13 1 0 -0.513502 1.857141 -0.195595 14 1 0 4.235302 2.653040 1.708122 15 8 0 5.260208 2.112230 0.045023 16 16 0 5.494713 0.579600 -0.570641 17 1 0 3.888382 3.574695 0.188927 18 1 0 4.707701 -0.197034 1.588918 19 8 0 4.999847 0.409727 -1.928985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397133 0.000000 3 C 2.425893 1.401542 0.000000 4 C 2.803432 2.432289 1.411017 0.000000 5 C 2.420284 2.797554 2.429642 1.400027 0.000000 6 C 1.397690 2.422220 2.803714 2.427089 1.397398 7 H 4.037311 2.646817 2.165024 3.430555 4.586528 8 H 1.089246 2.156663 3.411353 3.892678 3.407777 9 H 2.155757 1.088313 2.162294 3.420276 3.885812 10 C 3.793371 2.513822 1.485642 2.498715 3.783311 11 C 4.301611 3.810056 2.528302 1.498316 2.507037 12 H 3.405078 3.886998 3.419231 2.161876 1.089516 13 H 2.160010 3.408930 3.892233 3.411730 2.157327 14 H 4.804773 4.270863 3.003856 2.160855 3.098838 15 O 5.093956 4.307733 2.941048 2.478498 3.684493 16 S 4.939264 3.860461 2.690909 3.018902 4.313161 17 H 4.835787 4.589616 3.431598 2.180341 2.670691 18 H 4.410497 3.194440 2.153216 2.902231 4.207878 19 O 4.788906 3.876455 3.055635 3.399732 4.406149 6 7 8 9 10 6 C 0.000000 7 H 4.829147 0.000000 8 H 2.159752 4.722128 0.000000 9 H 3.406536 2.408308 2.479228 0.000000 10 C 4.288908 1.101288 4.668342 2.732662 0.000000 11 C 3.795057 3.988029 5.390844 4.688027 2.900582 12 H 2.155032 5.546811 4.304051 4.975207 4.658339 13 H 1.088521 5.898463 2.489406 4.305144 5.377357 14 H 4.333798 4.279776 5.872142 5.088006 3.191993 15 O 4.844985 3.634451 6.154889 4.974775 2.645688 16 S 5.124393 2.450681 5.879811 4.207562 1.838285 17 H 4.054052 5.000917 5.904581 5.543665 3.937260 18 H 4.817909 1.765005 5.289333 3.401849 1.107066 19 O 5.013881 2.969977 5.620569 4.186010 2.664526 11 12 13 14 15 11 C 0.000000 12 H 2.711981 0.000000 13 H 4.663229 2.478292 0.000000 14 H 1.111122 3.247507 5.177715 0.000000 15 O 1.437021 3.988557 5.784349 2.027020 0.000000 16 S 2.741842 4.929639 6.153975 3.328368 1.668230 17 H 1.108919 2.443370 4.740720 1.810457 2.010329 18 H 3.003290 4.993363 5.887706 2.891417 2.832239 19 O 3.477303 5.033582 5.957907 4.341144 2.619735 16 17 18 19 16 S 0.000000 17 H 3.482505 0.000000 18 H 2.426159 4.105752 0.000000 19 O 1.455626 3.967106 3.581781 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 -2.804294 -0.931877 -0.160548 2 6 0 -1.588536 -1.420923 0.323959 3 6 0 -0.506174 -0.551699 0.516992 4 6 0 -0.645653 0.818230 0.209077 5 6 0 -1.864587 1.294888 -0.287986 6 6 0 -2.943445 0.424840 -0.466316 7 1 0 0.854548 -2.156071 1.028611 8 1 0 -3.642765 -1.612130 -0.304352 9 1 0 -1.483262 -2.480364 0.549630 10 6 0 0.805175 -1.056273 0.999591 11 6 0 0.493243 1.768666 0.420117 12 1 0 -1.975769 2.348980 -0.540125 13 1 0 -3.888658 0.804157 -0.850464 14 1 0 0.551572 2.088766 1.482532 15 8 0 1.795888 1.236866 0.128002 16 16 0 2.104339 -0.384623 -0.114119 17 1 0 0.427023 2.665165 -0.229195 18 1 0 1.017374 -0.711857 2.030098 19 8 0 1.803629 -0.845340 -1.461769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547381 0.7926651 0.6622051 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 344.5729320709 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001218 -0.000889 0.001430 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.769742921284E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9978 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 0.000296085 -0.000847740 0.000139542 2 6 -0.001361846 -0.000432969 0.000347695 3 6 0.000851261 0.000929683 -0.000073539 4 6 0.000493958 -0.001930456 -0.000427295 5 6 -0.001037262 0.000380476 0.000063962 6 6 0.000059299 0.000869515 0.000026038 7 1 0.000378170 -0.000698287 -0.000897440 8 1 -0.000002091 0.000071427 -0.000075400 9 1 0.000069141 -0.000064355 -0.000149604 10 6 -0.001052912 0.001617859 0.001177889 11 6 0.001386681 0.000066981 0.000192018 12 1 0.000011382 0.000033800 -0.000053634 13 1 0.000024758 -0.000075077 -0.000000514 14 1 -0.000115662 0.000146292 -0.000253860 15 8 -0.001307827 0.001355753 0.000810335 16 16 0.002935035 -0.001834522 0.001046920 17 1 -0.000076527 0.000165158 -0.000285911 18 1 -0.000143123 -0.000055458 -0.000506766 19 8 -0.001408519 0.000301920 -0.001080437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935035 RMS 0.000840902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451847 RMS 0.000394260 Search for a local minimum. Step number 10 out of a maximum of 111 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 9 10 DE= -1.98D-04 DEPred=-1.71D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 4.3754D+00 1.0212D+00 Trust test= 1.16D+00 RLast= 3.40D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00662 0.01468 0.01655 0.01684 Eigenvalues --- 0.02082 0.02099 0.02107 0.02117 0.02118 Eigenvalues --- 0.02136 0.04526 0.06086 0.06719 0.07173 Eigenvalues --- 0.08289 0.09450 0.11282 0.12341 0.12435 Eigenvalues --- 0.15940 0.16000 0.16000 0.16006 0.16048 Eigenvalues --- 0.21280 0.21999 0.22378 0.22875 0.23103 Eigenvalues --- 0.23675 0.24625 0.30540 0.32155 0.32759 Eigenvalues --- 0.32881 0.32998 0.33279 0.34868 0.34900 Eigenvalues --- 0.34988 0.35000 0.35343 0.39032 0.41514 Eigenvalues --- 0.43114 0.44300 0.45778 0.46313 0.47958 Eigenvalues --- 0.49433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.21702353D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34436 -0.34277 -0.17480 0.17321 Iteration 1 RMS(Cart)= 0.01620436 RMS(Int)= 0.00029623 Iteration 2 RMS(Cart)= 0.00035613 RMS(Int)= 0.00007613 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64020 -0.00025 -0.00053 -0.00027 -0.00080 2.63940 R2 2.64125 0.00067 0.00043 0.00115 0.00159 2.64284 R3 2.05838 -0.00003 -0.00010 -0.00001 -0.00011 2.05827 R4 2.64853 0.00117 -0.00008 0.00296 0.00288 2.65141 R5 2.05661 0.00007 -0.00002 0.00029 0.00027 2.05689 R6 2.66644 -0.00084 -0.00084 -0.00092 -0.00170 2.66474 R7 2.80746 -0.00021 -0.00114 0.00028 -0.00085 2.80661 R8 2.64567 0.00100 0.00003 0.00264 0.00267 2.64833 R9 2.83141 0.00085 0.00006 0.00245 0.00258 2.83399 R10 2.64070 -0.00021 -0.00048 -0.00025 -0.00072 2.63998 R11 2.05889 0.00003 -0.00007 0.00018 0.00011 2.05900 R12 2.05701 -0.00005 -0.00010 -0.00005 -0.00015 2.05686 R13 2.08113 0.00086 0.00050 0.00182 0.00232 2.08345 R14 3.47386 0.00018 0.00053 0.00047 0.00100 3.47486 R15 2.09205 -0.00053 -0.00059 -0.00064 -0.00123 2.09082 R16 2.09972 -0.00026 -0.00011 -0.00052 -0.00063 2.09908 R17 2.71558 -0.00078 -0.00015 -0.00131 -0.00151 2.71407 R18 2.09555 0.00027 0.00016 0.00069 0.00084 2.09640 R19 3.15250 0.00128 -0.00432 -0.00082 -0.00524 3.14725 R20 2.75073 0.00145 0.00086 0.00178 0.00264 2.75338 A1 2.09702 -0.00001 -0.00006 -0.00023 -0.00028 2.09674 A2 2.09096 0.00007 0.00000 0.00058 0.00058 2.09154 A3 2.09519 -0.00006 0.00006 -0.00036 -0.00030 2.09489 A4 2.09750 -0.00001 -0.00022 0.00072 0.00050 2.09799 A5 2.09074 0.00004 0.00025 -0.00012 0.00014 2.09088 A6 2.09495 -0.00003 -0.00004 -0.00061 -0.00064 2.09430 A7 2.08948 -0.00003 0.00038 -0.00064 -0.00025 2.08923 A8 2.11270 0.00026 0.00075 -0.00160 -0.00081 2.11188 A9 2.08046 -0.00024 -0.00111 0.00240 0.00122 2.08168 A10 2.08758 0.00009 -0.00007 -0.00022 -0.00029 2.08729 A11 2.10597 0.00022 0.00102 0.00440 0.00541 2.11138 A12 2.08959 -0.00031 -0.00098 -0.00420 -0.00517 2.08442 A13 2.10077 -0.00003 -0.00010 0.00060 0.00050 2.10127 A14 2.09486 0.00001 0.00004 -0.00031 -0.00028 2.09458 A15 2.08755 0.00002 0.00006 -0.00029 -0.00022 2.08732 A16 2.09392 -0.00001 0.00004 -0.00021 -0.00016 2.09376 A17 2.09660 -0.00005 0.00001 -0.00032 -0.00031 2.09630 A18 2.09264 0.00007 -0.00005 0.00053 0.00047 2.09311 A19 1.96850 -0.00006 0.00054 -0.00105 -0.00042 1.96809 A20 1.87855 0.00072 -0.00167 0.00421 0.00242 1.88097 A21 1.94540 -0.00003 0.00016 0.00117 0.00132 1.94672 A22 1.92746 -0.00067 -0.00062 -0.00587 -0.00647 1.92099 A23 1.85205 0.00028 0.00094 0.00164 0.00256 1.85461 A24 1.89106 -0.00028 0.00068 -0.00030 0.00044 1.89149 A25 1.93620 0.00002 0.00002 0.00070 0.00076 1.93695 A26 2.01048 0.00017 -0.00008 0.00254 0.00232 2.01280 A27 1.96596 -0.00016 -0.00020 -0.00232 -0.00250 1.96346 A28 1.82698 -0.00006 -0.00186 -0.00225 -0.00411 1.82287 A29 1.90721 0.00003 0.00033 0.00061 0.00094 1.90814 A30 1.80728 0.00001 0.00181 0.00070 0.00260 1.80988 A31 2.16134 0.00005 0.00118 0.00350 0.00420 2.16554 A32 1.70775 -0.00039 -0.00738 -0.00087 -0.00859 1.69916 A33 1.87471 -0.00083 -0.00205 -0.00416 -0.00603 1.86868 A34 1.98648 -0.00051 0.00274 -0.00170 0.00100 1.98747 D1 0.00985 0.00000 -0.00021 -0.00124 -0.00144 0.00841 D2 -3.12968 0.00009 0.00051 0.00139 0.00192 -3.12777 D3 -3.13716 -0.00007 -0.00050 -0.00226 -0.00276 -3.13992 D4 0.00649 0.00003 0.00022 0.00037 0.00059 0.00709 D5 0.00052 0.00000 -0.00002 0.00018 0.00016 0.00068 D6 3.13400 -0.00002 0.00041 0.00004 0.00044 3.13444 D7 -3.13564 0.00006 0.00028 0.00120 0.00148 -3.13416 D8 -0.00216 0.00004 0.00071 0.00106 0.00176 -0.00040 D9 -0.00943 0.00001 0.00033 0.00130 0.00165 -0.00778 D10 -3.11522 0.00002 -0.00039 -0.00373 -0.00409 -3.11932 D11 3.13010 -0.00008 -0.00039 -0.00133 -0.00171 3.12839 D12 0.02430 -0.00007 -0.00111 -0.00636 -0.00745 0.01685 D13 -0.00128 -0.00001 -0.00025 -0.00031 -0.00059 -0.00187 D14 3.13089 -0.00004 -0.00265 -0.00248 -0.00519 3.12571 D15 3.10517 -0.00001 0.00050 0.00454 0.00501 3.11019 D16 -0.04583 -0.00004 -0.00189 0.00237 0.00041 -0.04542 D17 0.15112 0.00047 0.00176 0.02010 0.02184 0.17296 D18 2.28159 0.00009 0.00017 0.01497 0.01511 2.29670 D19 -1.93023 0.00018 0.00007 0.01789 0.01791 -1.91232 D20 -2.95485 0.00047 0.00101 0.01516 0.01615 -2.93870 D21 -0.82438 0.00009 -0.00058 0.01003 0.00942 -0.81496 D22 1.24698 0.00018 -0.00068 0.01295 0.01223 1.25920 D23 0.01166 0.00001 0.00003 -0.00074 -0.00069 0.01097 D24 -3.12781 0.00003 -0.00049 0.00027 -0.00020 -3.12801 D25 -3.12061 0.00003 0.00244 0.00136 0.00378 -3.11683 D26 0.02311 0.00005 0.00192 0.00237 0.00427 0.02738 D27 -1.42543 -0.00017 -0.01175 -0.02399 -0.03575 -1.46118 D28 0.64578 -0.00012 -0.01423 -0.02464 -0.03895 0.60684 D29 2.71352 -0.00011 -0.01205 -0.02362 -0.03572 2.67780 D30 1.70674 -0.00019 -0.01416 -0.02614 -0.04032 1.66643 D31 -2.50523 -0.00014 -0.01664 -0.02680 -0.04351 -2.54875 D32 -0.43749 -0.00013 -0.01446 -0.02578 -0.04029 -0.47778 D33 -0.01132 0.00000 0.00010 0.00081 0.00091 -0.01041 D34 3.13837 0.00002 -0.00032 0.00096 0.00063 3.13900 D35 3.12815 -0.00002 0.00062 -0.00019 0.00042 3.12858 D36 -0.00534 0.00000 0.00019 -0.00004 0.00015 -0.00520 D37 1.02815 -0.00034 0.01454 -0.00446 0.00997 1.03812 D38 -1.03243 0.00065 0.01535 -0.00088 0.01441 -1.01802 D39 -3.09933 -0.00035 0.01374 -0.00668 0.00698 -3.09235 D40 1.12328 0.00064 0.01455 -0.00310 0.01142 1.13470 D41 -1.07776 -0.00055 0.01489 -0.00810 0.00675 -1.07101 D42 -3.13834 0.00044 0.01570 -0.00452 0.01119 -3.12715 D43 -0.22025 -0.00001 0.03451 0.03232 0.06678 -0.15347 D44 1.91083 0.00008 0.03311 0.03311 0.06617 1.97700 D45 -2.37457 0.00009 0.03348 0.03320 0.06665 -2.30792 D46 -0.54276 0.00058 -0.03208 -0.01735 -0.04929 -0.59205 D47 1.42980 -0.00075 -0.03712 -0.02315 -0.06045 1.36935 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.074688 0.001800 NO RMS Displacement 0.016210 0.001200 NO Predicted change in Energy=-5.492980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613807 0.021018 -0.036256 2 6 0 1.873177 -0.551542 0.155992 3 6 0 2.994962 0.264513 0.366339 4 6 0 2.847407 1.666872 0.373522 5 6 0 1.580906 2.230578 0.168006 6 6 0 0.466473 1.411754 -0.030034 7 1 0 4.374924 -1.403436 0.320251 8 1 0 -0.253203 -0.618227 -0.197481 9 1 0 1.983713 -1.634210 0.137237 10 6 0 4.346703 -0.324375 0.544688 11 6 0 4.023400 2.565435 0.615753 12 1 0 1.461259 3.313532 0.159560 13 1 0 -0.514030 1.857651 -0.186536 14 1 0 4.213038 2.687796 1.703370 15 8 0 5.273291 2.098176 0.084546 16 16 0 5.503573 0.580565 -0.561649 17 1 0 3.897217 3.564518 0.150349 18 1 0 4.703134 -0.215168 1.586412 19 8 0 4.997728 0.435173 -1.920290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.427194 1.403066 0.000000 4 C 2.804590 2.432654 1.410119 0.000000 5 C 2.420570 2.797456 2.429877 1.401438 0.000000 6 C 1.398532 2.422385 2.804733 2.428331 1.397016 7 H 4.037594 2.647913 2.165288 3.429714 4.586477 8 H 1.089190 2.156590 3.412872 3.893778 3.407819 9 H 2.155580 1.088458 2.163392 3.420372 3.885845 10 C 3.793588 2.514165 1.485195 2.498450 3.784086 11 C 4.304009 3.814497 2.532614 1.499683 2.505670 12 H 3.405461 3.886963 3.419286 2.163025 1.089576 13 H 2.160514 3.408855 3.893171 3.413111 2.157205 14 H 4.805462 4.285165 3.023849 2.162343 3.081316 15 O 5.102937 4.311251 2.938113 2.480814 3.695700 16 S 4.949641 3.869942 2.693359 3.018249 4.317668 17 H 4.834459 4.586798 3.427936 2.180130 2.673014 18 H 4.405840 3.188715 2.153259 2.908074 4.212108 19 O 4.789558 3.879094 3.044481 3.376763 4.388522 6 7 8 9 10 6 C 0.000000 7 H 4.829491 0.000000 8 H 2.160276 4.722728 0.000000 9 H 3.407036 2.409283 2.479526 0.000000 10 C 4.289596 1.102516 4.668651 2.732291 0.000000 11 C 3.794700 3.995350 5.393179 4.693221 2.908707 12 H 2.154601 5.546625 4.304136 4.975300 4.659236 13 H 1.088441 5.898592 2.489603 4.305420 5.377979 14 H 4.320847 4.321736 5.872847 5.109051 3.230105 15 O 4.856933 3.622693 6.164456 4.975420 2.634207 16 S 5.132823 2.447010 5.891536 4.217000 1.838817 17 H 4.054249 4.993759 5.902739 5.539715 3.934593 18 H 4.817579 1.767163 5.282992 3.392498 1.106416 19 O 5.005901 2.964522 5.625832 4.195241 2.660237 11 12 13 14 15 11 C 0.000000 12 H 2.707827 0.000000 13 H 4.661856 2.478132 0.000000 14 H 1.110786 3.216704 5.158106 0.000000 15 O 1.436224 4.001788 5.798657 2.022963 0.000000 16 S 2.741696 4.932500 6.163052 3.352047 1.665455 17 H 1.109365 2.448872 4.741939 1.811149 2.011981 18 H 3.022576 4.999738 5.887166 2.946366 2.816423 19 O 3.452368 5.011720 5.950531 4.338313 2.619328 16 17 18 19 16 S 0.000000 17 H 3.462845 0.000000 18 H 2.426533 4.122839 0.000000 19 O 1.457025 3.910430 3.578643 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 -2.811458 -0.925527 -0.155230 2 6 0 -1.595314 -1.420544 0.320950 3 6 0 -0.505996 -0.556235 0.507896 4 6 0 -0.641082 0.814079 0.203882 5 6 0 -1.862548 1.297550 -0.284283 6 6 0 -2.946295 0.433223 -0.457732 7 1 0 0.852864 -2.169597 0.996812 8 1 0 -3.653634 -1.601603 -0.296641 9 1 0 -1.492560 -2.481271 0.542402 10 6 0 0.803410 -1.068238 0.986552 11 6 0 0.498266 1.766777 0.411968 12 1 0 -1.970594 2.352751 -0.533385 13 1 0 -3.892208 0.817335 -0.835106 14 1 0 0.538022 2.115044 1.465996 15 8 0 1.805128 1.225073 0.164161 16 16 0 2.108790 -0.388369 -0.115722 17 1 0 0.445684 2.645374 -0.263305 18 1 0 1.014557 -0.738968 2.021518 19 8 0 1.792790 -0.821533 -1.470505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9619199 0.7912555 0.6615606 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 344.5965793462 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003058 -0.000300 0.000974 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.770704938823E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9978 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 0.000509282 -0.000486077 0.000088608 2 6 -0.000711226 0.000055054 0.000083351 3 6 0.000057459 0.000652652 0.000220383 4 6 0.000074965 -0.000992121 -0.000003246 5 6 -0.000582540 -0.000010423 0.000010408 6 6 0.000351522 0.000562039 0.000078361 7 1 0.000127224 -0.000328122 -0.000427851 8 1 -0.000002392 0.000080164 0.000004745 9 1 0.000078825 0.000060117 -0.000017623 10 6 -0.000277300 0.000293815 0.000258912 11 6 0.000514266 -0.000384949 -0.000309637 12 1 0.000062169 -0.000037412 -0.000024873 13 1 0.000020852 -0.000077589 0.000000736 14 1 -0.000146057 0.000078643 -0.000104810 15 8 -0.000346764 0.002406997 0.000651356 16 16 0.001134997 -0.002353889 0.000571689 17 1 -0.000114445 0.000021828 -0.000184303 18 1 -0.000191107 -0.000032734 -0.000279188 19 8 -0.000559729 0.000492006 -0.000617018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406997 RMS 0.000577024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917748 RMS 0.000297126 Search for a local minimum. Step number 11 out of a maximum of 111 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 9 10 11 DE= -9.62D-05 DEPred=-5.49D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 4.3754D+00 5.3076D-01 Trust test= 1.75D+00 RLast= 1.77D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00609 0.01419 0.01644 0.01672 Eigenvalues --- 0.02077 0.02102 0.02106 0.02117 0.02118 Eigenvalues --- 0.02140 0.04508 0.05358 0.06654 0.07196 Eigenvalues --- 0.07705 0.09346 0.10988 0.12322 0.12359 Eigenvalues --- 0.15950 0.16000 0.16000 0.16006 0.16633 Eigenvalues --- 0.21866 0.21998 0.22402 0.22744 0.23609 Eigenvalues --- 0.23796 0.24554 0.31035 0.31565 0.32562 Eigenvalues --- 0.32810 0.32936 0.34585 0.34886 0.34901 Eigenvalues --- 0.34998 0.35050 0.35642 0.39230 0.41540 Eigenvalues --- 0.43633 0.44895 0.45766 0.46633 0.47454 Eigenvalues --- 0.48245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.24683650D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.18718 -1.37274 -0.14806 0.59314 -0.25953 Iteration 1 RMS(Cart)= 0.02027713 RMS(Int)= 0.00045989 Iteration 2 RMS(Cart)= 0.00035954 RMS(Int)= 0.00035423 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00035423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63940 -0.00052 -0.00062 -0.00228 -0.00293 2.63646 R2 2.64284 0.00021 0.00167 0.00004 0.00164 2.64449 R3 2.05827 -0.00005 0.00002 -0.00033 -0.00031 2.05796 R4 2.65141 0.00016 0.00297 -0.00091 0.00209 2.65350 R5 2.05689 -0.00005 0.00026 -0.00039 -0.00013 2.05676 R6 2.66474 -0.00058 -0.00303 -0.00054 -0.00383 2.66091 R7 2.80661 -0.00007 -0.00213 0.00104 -0.00124 2.80537 R8 2.64833 0.00019 0.00246 -0.00040 0.00209 2.65043 R9 2.83399 0.00022 0.00189 0.00006 0.00178 2.83577 R10 2.63998 -0.00050 -0.00045 -0.00231 -0.00279 2.63719 R11 2.05900 -0.00004 0.00011 -0.00031 -0.00020 2.05880 R12 2.05686 -0.00005 -0.00006 -0.00029 -0.00036 2.05650 R13 2.08345 0.00041 0.00267 0.00095 0.00362 2.08707 R14 3.47486 0.00006 -0.00008 0.00005 0.00006 3.47492 R15 2.09082 -0.00033 -0.00152 -0.00076 -0.00228 2.08854 R16 2.09908 -0.00012 -0.00121 0.00028 -0.00092 2.09816 R17 2.71407 -0.00034 -0.00338 -0.00063 -0.00386 2.71021 R18 2.09640 0.00011 0.00079 0.00059 0.00138 2.09777 R19 3.14725 0.00192 0.00264 0.00169 0.00466 3.15191 R20 2.75338 0.00072 0.00264 0.00057 0.00321 2.75659 A1 2.09674 0.00001 -0.00040 0.00021 -0.00023 2.09650 A2 2.09154 0.00006 0.00097 0.00012 0.00111 2.09265 A3 2.09489 -0.00007 -0.00057 -0.00033 -0.00088 2.09401 A4 2.09799 0.00000 0.00064 -0.00004 0.00065 2.09865 A5 2.09088 0.00008 0.00036 0.00059 0.00091 2.09179 A6 2.09430 -0.00008 -0.00100 -0.00054 -0.00157 2.09273 A7 2.08923 -0.00001 -0.00044 -0.00010 -0.00057 2.08866 A8 2.11188 -0.00005 -0.00163 -0.00123 -0.00315 2.10874 A9 2.08168 0.00006 0.00233 0.00123 0.00383 2.08551 A10 2.08729 0.00006 0.00027 -0.00002 0.00024 2.08753 A11 2.11138 0.00034 0.00400 0.00294 0.00720 2.11858 A12 2.08442 -0.00040 -0.00432 -0.00292 -0.00751 2.07691 A13 2.10127 -0.00004 0.00040 -0.00021 0.00025 2.10152 A14 2.09458 -0.00003 -0.00063 -0.00020 -0.00086 2.09373 A15 2.08732 0.00008 0.00023 0.00041 0.00061 2.08793 A16 2.09376 -0.00001 -0.00043 0.00014 -0.00033 2.09342 A17 2.09630 -0.00006 -0.00052 -0.00027 -0.00077 2.09553 A18 2.09311 0.00007 0.00096 0.00012 0.00110 2.09421 A19 1.96809 0.00000 -0.00273 0.00120 -0.00184 1.96624 A20 1.88097 0.00021 0.00720 -0.00029 0.00691 1.88787 A21 1.94672 -0.00009 0.00168 -0.00255 -0.00057 1.94615 A22 1.92099 -0.00012 -0.01023 0.00057 -0.00971 1.91128 A23 1.85461 0.00013 0.00314 0.00050 0.00365 1.85827 A24 1.89149 -0.00015 0.00066 0.00059 0.00129 1.89278 A25 1.93695 -0.00019 0.00082 -0.00236 -0.00179 1.93516 A26 2.01280 0.00049 0.00098 0.00386 0.00603 2.01883 A27 1.96346 -0.00021 -0.00299 -0.00136 -0.00461 1.95885 A28 1.82287 -0.00012 0.00030 -0.00163 -0.00182 1.82105 A29 1.90814 0.00008 0.00067 0.00006 0.00079 1.90894 A30 1.80988 -0.00004 0.00039 0.00158 0.00173 1.81161 A31 2.16554 -0.00077 0.00029 -0.00410 -0.00150 2.16404 A32 1.69916 0.00026 -0.00051 -0.00104 -0.00009 1.69907 A33 1.86868 -0.00012 -0.00560 0.00203 -0.00427 1.86441 A34 1.98747 -0.00068 -0.00807 -0.00321 -0.01133 1.97615 D1 0.00841 0.00003 -0.00165 0.00172 0.00009 0.00850 D2 -3.12777 0.00004 0.00100 0.00077 0.00184 -3.12593 D3 -3.13992 0.00001 -0.00182 0.00120 -0.00063 -3.14056 D4 0.00709 0.00001 0.00083 0.00025 0.00112 0.00820 D5 0.00068 0.00000 -0.00012 -0.00035 -0.00050 0.00018 D6 3.13444 -0.00002 0.00098 -0.00117 -0.00021 3.13423 D7 -3.13416 0.00002 0.00005 0.00016 0.00021 -3.13395 D8 -0.00040 0.00000 0.00115 -0.00066 0.00050 0.00010 D9 -0.00778 -0.00004 0.00238 -0.00147 0.00094 -0.00684 D10 -3.11932 0.00004 -0.00638 0.00235 -0.00385 -3.12317 D11 3.12839 -0.00004 -0.00027 -0.00052 -0.00081 3.12758 D12 0.01685 0.00004 -0.00904 0.00330 -0.00560 0.01125 D13 -0.00187 0.00002 -0.00134 -0.00012 -0.00153 -0.00340 D14 3.12571 0.00006 -0.00622 -0.00040 -0.00677 3.11894 D15 3.11019 -0.00006 0.00716 -0.00392 0.00307 3.11326 D16 -0.04542 -0.00002 0.00229 -0.00420 -0.00217 -0.04759 D17 0.17296 0.00024 0.03051 0.00410 0.03460 0.20757 D18 2.29670 0.00024 0.02086 0.00537 0.02598 2.32268 D19 -1.91232 0.00013 0.02716 0.00442 0.03158 -1.88074 D20 -2.93870 0.00032 0.02185 0.00793 0.02990 -2.90880 D21 -0.81496 0.00032 0.01220 0.00920 0.02128 -0.79369 D22 1.25920 0.00021 0.01850 0.00825 0.02688 1.28608 D23 0.01097 0.00002 -0.00041 0.00148 0.00112 0.01209 D24 -3.12801 0.00003 -0.00006 0.00105 0.00100 -3.12701 D25 -3.11683 -0.00003 0.00429 0.00171 0.00612 -3.11071 D26 0.02738 -0.00002 0.00465 0.00128 0.00599 0.03337 D27 -1.46118 -0.00022 -0.02104 -0.01554 -0.03676 -1.49794 D28 0.60684 -0.00018 -0.01937 -0.01676 -0.03631 0.57053 D29 2.67780 -0.00004 -0.02037 -0.01289 -0.03316 2.64465 D30 1.66643 -0.00017 -0.02587 -0.01580 -0.04191 1.62452 D31 -2.54875 -0.00013 -0.02419 -0.01702 -0.04145 -2.59020 D32 -0.47778 0.00001 -0.02520 -0.01314 -0.03830 -0.51608 D33 -0.01041 -0.00003 0.00116 -0.00125 -0.00010 -0.01051 D34 3.13900 0.00000 0.00007 -0.00043 -0.00039 3.13861 D35 3.12858 -0.00004 0.00080 -0.00082 0.00002 3.12860 D36 -0.00520 -0.00002 -0.00029 0.00000 -0.00026 -0.00546 D37 1.03812 -0.00036 -0.01328 0.00526 -0.00722 1.03090 D38 -1.01802 0.00032 -0.00245 0.00857 0.00645 -1.01158 D39 -3.09235 -0.00029 -0.01841 0.00691 -0.01111 -3.10345 D40 1.13470 0.00038 -0.00757 0.01021 0.00256 1.13726 D41 -1.07101 -0.00029 -0.01984 0.00815 -0.01130 -1.08231 D42 -3.12715 0.00038 -0.00901 0.01146 0.00236 -3.12479 D43 -0.15347 0.00013 0.01928 0.03451 0.05378 -0.09969 D44 1.97700 0.00009 0.02114 0.03268 0.05383 2.03082 D45 -2.30792 0.00012 0.02211 0.03274 0.05468 -2.25324 D46 -0.59205 0.00028 -0.00284 -0.02735 -0.03038 -0.62243 D47 1.36935 0.00006 -0.01291 -0.02662 -0.03887 1.33048 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.079444 0.001800 NO RMS Displacement 0.020252 0.001200 NO Predicted change in Energy=-4.585797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611704 0.020457 -0.025738 2 6 0 1.870063 -0.552737 0.159855 3 6 0 2.995726 0.262184 0.361077 4 6 0 2.850333 1.662741 0.366526 5 6 0 1.582642 2.228566 0.166683 6 6 0 0.466618 1.412314 -0.022408 7 1 0 4.371055 -1.407919 0.283377 8 1 0 -0.257690 -0.616898 -0.180369 9 1 0 1.980183 -1.635393 0.141869 10 6 0 4.344229 -0.333260 0.536672 11 6 0 4.021931 2.569162 0.606588 12 1 0 1.465755 3.311698 0.156199 13 1 0 -0.514262 1.858582 -0.174107 14 1 0 4.185926 2.724310 1.693692 15 8 0 5.284952 2.093753 0.121156 16 16 0 5.519696 0.581359 -0.541806 17 1 0 3.900368 3.553666 0.108309 18 1 0 4.691244 -0.249083 1.582608 19 8 0 5.017006 0.467122 -1.906406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395157 0.000000 3 C 2.427265 1.404174 0.000000 4 C 2.804002 2.431458 1.408094 0.000000 5 C 2.419812 2.796122 2.429249 1.402545 0.000000 6 C 1.399401 2.421631 2.804682 2.428184 1.395540 7 H 4.033427 2.646046 2.164904 3.427603 4.583981 8 H 1.089026 2.155737 3.413307 3.893026 3.406454 9 H 2.154685 1.088391 2.163372 3.418380 3.884434 10 C 3.791196 2.512302 1.484537 2.498939 3.784997 11 C 4.304112 3.817900 2.536833 1.500624 2.501930 12 H 3.405109 3.885529 3.417941 2.163412 1.089472 13 H 2.160674 3.407491 3.892932 3.413376 2.156394 14 H 4.800242 4.295918 3.042121 2.161505 3.058529 15 O 5.114624 4.320518 2.941558 2.484622 3.705043 16 S 4.966822 3.885657 2.699537 3.019927 4.326158 17 H 4.828752 4.581195 3.422883 2.178267 2.670422 18 H 4.393413 3.174192 2.151352 2.919398 4.219833 19 O 4.810729 3.900360 3.044512 3.360090 4.381237 6 7 8 9 10 6 C 0.000000 7 H 4.826162 0.000000 8 H 2.160387 4.718692 0.000000 9 H 3.406814 2.405834 2.479767 0.000000 10 C 4.288993 1.104432 4.666076 2.727662 0.000000 11 C 3.791330 4.005437 5.393092 4.697125 2.921099 12 H 2.153564 5.543620 4.303186 4.973786 4.660053 13 H 1.088253 5.894543 2.488748 4.304644 5.377204 14 H 4.301114 4.370192 5.866983 5.126448 3.272994 15 O 4.868399 3.622600 6.177332 4.982816 2.635906 16 S 5.147218 2.440805 5.911400 4.231968 1.838849 17 H 4.048841 4.986935 5.896303 5.533044 3.935569 18 H 4.814954 1.770148 5.266434 3.368596 1.105210 19 O 5.014865 2.954349 5.654797 4.223541 2.657418 11 12 13 14 15 11 C 0.000000 12 H 2.699675 0.000000 13 H 4.657409 2.478128 0.000000 14 H 1.110297 3.179345 5.131269 0.000000 15 O 1.434182 4.008850 5.811486 2.019487 0.000000 16 S 2.741071 4.937246 6.178605 3.371741 1.667921 17 H 1.110094 2.447076 4.737302 1.811854 2.012109 18 H 3.056649 5.011744 5.884352 3.018071 2.824396 19 O 3.424017 4.995732 5.960869 4.329700 2.613185 16 17 18 19 16 S 0.000000 17 H 3.446663 0.000000 18 H 2.426748 4.154509 0.000000 19 O 1.458725 3.851326 3.576632 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 -2.822041 -0.917503 -0.153221 2 6 0 -1.606397 -1.421771 0.309797 3 6 0 -0.509088 -0.565003 0.493005 4 6 0 -0.638501 0.805989 0.199130 5 6 0 -1.861558 1.300044 -0.277497 6 6 0 -2.950960 0.444546 -0.447374 7 1 0 0.845782 -2.194613 0.935170 8 1 0 -3.669729 -1.586862 -0.292372 9 1 0 -1.506758 -2.484356 0.523294 10 6 0 0.796978 -1.091606 0.962825 11 6 0 0.500112 1.760894 0.407913 12 1 0 -1.964072 2.357310 -0.519629 13 1 0 -3.897607 0.835695 -0.815011 14 1 0 0.518266 2.132283 1.454097 15 8 0 1.811598 1.218736 0.200679 16 16 0 2.116652 -0.391470 -0.109385 17 1 0 0.457414 2.624203 -0.288639 18 1 0 1.001234 -0.795003 2.007714 19 8 0 1.800623 -0.783571 -1.478421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722484 0.7880934 0.6591987 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 344.5425396750 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005474 0.000595 0.000679 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.771647339869E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9978 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 -0.000131814 -0.000121915 -0.000064919 2 6 0.000034803 -0.000218422 -0.000053185 3 6 -0.000192038 0.000161565 0.000192496 4 6 0.000181349 0.000168443 0.000340050 5 6 -0.000167261 0.000200634 0.000049163 6 6 -0.000108335 0.000087899 -0.000027300 7 1 -0.000098841 0.000180791 0.000187935 8 1 -0.000081748 0.000013104 0.000024555 9 1 0.000027110 -0.000023346 0.000059978 10 6 0.000857512 -0.000616872 -0.000781308 11 6 -0.000322168 -0.000231530 -0.000722191 12 1 0.000036329 0.000045794 -0.000006138 13 1 -0.000082339 -0.000024333 -0.000019972 14 1 -0.000011693 0.000108327 0.000193665 15 8 0.000731580 0.001299176 0.000489427 16 16 -0.000918837 -0.001289205 -0.000086511 17 1 -0.000066248 -0.000022806 -0.000036789 18 1 -0.000026849 -0.000050324 0.000209826 19 8 0.000339487 0.000333020 0.000051218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299176 RMS 0.000380919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001096032 RMS 0.000211652 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -9.42D-05 DEPred=-4.59D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.3754D+00 4.8416D-01 Trust test= 2.06D+00 RLast= 1.61D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00565 0.01370 0.01633 0.01676 Eigenvalues --- 0.02082 0.02100 0.02104 0.02118 0.02118 Eigenvalues --- 0.02141 0.04530 0.04901 0.06530 0.07129 Eigenvalues --- 0.07243 0.09456 0.10994 0.12309 0.12382 Eigenvalues --- 0.15963 0.15999 0.16000 0.16009 0.17391 Eigenvalues --- 0.21487 0.21999 0.22531 0.22727 0.23705 Eigenvalues --- 0.24374 0.25314 0.28591 0.31758 0.32470 Eigenvalues --- 0.32819 0.32972 0.34795 0.34848 0.34928 Eigenvalues --- 0.34937 0.35049 0.35192 0.39208 0.41541 Eigenvalues --- 0.43053 0.44865 0.45788 0.46490 0.48209 Eigenvalues --- 0.52926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.09873444D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06714 -1.09563 -0.05746 0.46776 -0.38181 Iteration 1 RMS(Cart)= 0.03453491 RMS(Int)= 0.00171442 Iteration 2 RMS(Cart)= 0.00140260 RMS(Int)= 0.00125293 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00125292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63646 0.00024 -0.00280 0.00123 -0.00134 2.63513 R2 2.64449 0.00020 0.00125 0.00113 0.00277 2.64725 R3 2.05796 0.00005 -0.00035 0.00038 0.00003 2.05799 R4 2.65350 0.00023 0.00255 0.00081 0.00321 2.65671 R5 2.05676 0.00002 0.00001 0.00022 0.00023 2.05699 R6 2.66091 0.00031 -0.00229 -0.00018 -0.00252 2.65839 R7 2.80537 0.00045 0.00077 -0.00048 0.00106 2.80642 R8 2.65043 0.00033 0.00288 0.00112 0.00377 2.65419 R9 2.83577 0.00005 0.00225 -0.00055 0.00132 2.83709 R10 2.63719 0.00023 -0.00282 0.00133 -0.00134 2.63585 R11 2.05880 0.00004 -0.00006 0.00025 0.00019 2.05899 R12 2.05650 0.00007 -0.00034 0.00042 0.00008 2.05658 R13 2.08707 -0.00022 0.00254 -0.00125 0.00130 2.08837 R14 3.47492 -0.00028 0.00062 -0.00320 -0.00206 3.47286 R15 2.08854 0.00019 -0.00112 0.00027 -0.00084 2.08770 R16 2.09816 0.00020 -0.00020 0.00081 0.00061 2.09877 R17 2.71021 0.00032 -0.00121 -0.00022 -0.00229 2.70792 R18 2.09777 0.00000 0.00125 -0.00008 0.00117 2.09894 R19 3.15191 0.00110 -0.00491 0.00269 -0.00269 3.14922 R20 2.75659 -0.00019 0.00215 -0.00037 0.00178 2.75837 A1 2.09650 0.00000 -0.00038 -0.00046 -0.00067 2.09584 A2 2.09265 0.00006 0.00086 0.00089 0.00166 2.09431 A3 2.09401 -0.00006 -0.00049 -0.00041 -0.00099 2.09302 A4 2.09865 0.00001 0.00123 0.00020 0.00106 2.09970 A5 2.09179 0.00003 0.00026 0.00044 0.00089 2.09267 A6 2.09273 -0.00004 -0.00150 -0.00063 -0.00194 2.09079 A7 2.08866 0.00001 -0.00086 0.00049 -0.00031 2.08836 A8 2.10874 -0.00013 -0.00468 -0.00119 -0.00425 2.10449 A9 2.08551 0.00012 0.00558 0.00071 0.00463 2.09014 A10 2.08753 -0.00005 -0.00067 -0.00043 -0.00053 2.08700 A11 2.11858 0.00012 0.01131 0.00192 0.01044 2.12902 A12 2.07691 -0.00006 -0.01070 -0.00153 -0.00999 2.06692 A13 2.10152 0.00001 0.00100 0.00039 0.00085 2.10237 A14 2.09373 -0.00005 -0.00072 -0.00079 -0.00125 2.09248 A15 2.08793 0.00004 -0.00028 0.00041 0.00039 2.08833 A16 2.09342 0.00002 -0.00031 -0.00018 -0.00040 2.09302 A17 2.09553 -0.00007 -0.00043 -0.00058 -0.00106 2.09447 A18 2.09421 0.00005 0.00074 0.00078 0.00147 2.09568 A19 1.96624 -0.00003 -0.00029 -0.00071 -0.00028 1.96596 A20 1.88787 -0.00015 0.00374 0.00003 0.00378 1.89165 A21 1.94615 -0.00002 -0.00101 -0.00113 -0.00287 1.94328 A22 1.91128 0.00029 -0.00474 0.00176 -0.00269 1.90859 A23 1.85827 -0.00007 0.00230 -0.00012 0.00218 1.86045 A24 1.89278 -0.00002 -0.00019 0.00025 -0.00025 1.89253 A25 1.93516 -0.00017 -0.00123 -0.00173 -0.00157 1.93359 A26 2.01883 0.00038 0.00960 0.00312 0.00693 2.02576 A27 1.95885 -0.00007 -0.00537 -0.00074 -0.00496 1.95389 A28 1.82105 -0.00017 -0.00827 -0.00164 -0.00802 1.81303 A29 1.90894 0.00002 0.00166 -0.00062 0.00069 1.90962 A30 1.81161 0.00001 0.00363 0.00163 0.00709 1.81870 A31 2.16404 -0.00075 0.00519 -0.00473 -0.00752 2.15652 A32 1.69907 0.00052 -0.00381 -0.00170 -0.00937 1.68969 A33 1.86441 0.00051 -0.00380 0.00411 0.00127 1.86568 A34 1.97615 -0.00037 0.00160 -0.00314 -0.00141 1.97473 D1 0.00850 0.00002 0.00000 -0.00003 -0.00002 0.00847 D2 -3.12593 0.00000 0.00148 -0.00160 -0.00022 -3.12615 D3 -3.14056 0.00003 -0.00126 0.00175 0.00054 -3.14001 D4 0.00820 0.00000 0.00023 0.00018 0.00035 0.00855 D5 0.00018 -0.00001 0.00051 -0.00132 -0.00074 -0.00056 D6 3.13423 -0.00001 -0.00019 0.00067 0.00048 3.13471 D7 -3.13395 -0.00002 0.00176 -0.00311 -0.00132 -3.13526 D8 0.00010 -0.00002 0.00106 -0.00112 -0.00010 0.00000 D9 -0.00684 -0.00002 -0.00070 0.00172 0.00090 -0.00595 D10 -3.12317 0.00006 -0.00352 0.00090 -0.00289 -3.12606 D11 3.12758 0.00001 -0.00218 0.00330 0.00111 3.12868 D12 0.01125 0.00009 -0.00500 0.00248 -0.00268 0.00857 D13 -0.00340 0.00000 0.00093 -0.00206 -0.00100 -0.00441 D14 3.11894 0.00006 -0.00237 -0.00397 -0.00585 3.11309 D15 3.11326 -0.00008 0.00354 -0.00128 0.00263 3.11588 D16 -0.04759 -0.00002 0.00024 -0.00319 -0.00222 -0.04981 D17 0.20757 -0.00005 0.02990 0.00536 0.03532 0.24289 D18 2.32268 0.00021 0.02635 0.00714 0.03436 2.35704 D19 -1.88074 0.00007 0.02785 0.00680 0.03473 -1.84600 D20 -2.90880 0.00003 0.02719 0.00455 0.03160 -2.87720 D21 -0.79369 0.00029 0.02365 0.00633 0.03064 -0.76305 D22 1.28608 0.00015 0.02515 0.00599 0.03101 1.31709 D23 0.01209 0.00002 -0.00042 0.00073 0.00025 0.01234 D24 -3.12701 0.00002 -0.00021 0.00053 0.00037 -3.12664 D25 -3.11071 -0.00005 0.00258 0.00255 0.00470 -3.10601 D26 0.03337 -0.00004 0.00279 0.00235 0.00483 0.03820 D27 -1.49794 -0.00015 -0.06091 -0.01408 -0.07449 -1.57243 D28 0.57053 -0.00024 -0.06594 -0.01537 -0.08138 0.48915 D29 2.64465 -0.00001 -0.05831 -0.01149 -0.07071 2.57394 D30 1.62452 -0.00009 -0.06409 -0.01597 -0.07918 1.54534 D31 -2.59020 -0.00018 -0.06912 -0.01725 -0.08607 -2.67627 D32 -0.51608 0.00005 -0.06148 -0.01337 -0.07541 -0.59149 D33 -0.01051 -0.00001 -0.00029 0.00096 0.00062 -0.00989 D34 3.13861 -0.00001 0.00041 -0.00102 -0.00058 3.13803 D35 3.12860 -0.00002 -0.00050 0.00116 0.00050 3.12910 D36 -0.00546 -0.00002 0.00020 -0.00082 -0.00071 -0.00616 D37 1.03090 -0.00007 0.00687 0.00639 0.01134 1.04223 D38 -1.01158 -0.00003 0.00772 0.00926 0.01627 -0.99531 D39 -3.10345 -0.00001 0.00600 0.00663 0.01172 -3.09174 D40 1.13726 0.00003 0.00685 0.00951 0.01665 1.15391 D41 -1.08231 0.00005 0.00606 0.00758 0.01272 -1.06959 D42 -3.12479 0.00009 0.00691 0.01045 0.01765 -3.10713 D43 -0.09969 0.00024 0.10479 0.03088 0.13557 0.03589 D44 2.03082 0.00013 0.10311 0.02938 0.13189 2.16272 D45 -2.25324 0.00009 0.10325 0.02872 0.13229 -2.12095 D46 -0.62243 -0.00020 -0.07245 -0.02509 -0.09709 -0.71952 D47 1.33048 0.00053 -0.07769 -0.02229 -0.10087 1.22961 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.153310 0.001800 NO RMS Displacement 0.034490 0.001200 NO Predicted change in Energy=-3.554427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608002 0.018789 -0.012815 2 6 0 1.866111 -0.556106 0.163664 3 6 0 2.997205 0.256886 0.353776 4 6 0 2.855579 1.656494 0.358123 5 6 0 1.585708 2.225384 0.167017 6 6 0 0.466409 1.412480 -0.011639 7 1 0 4.367622 -1.416213 0.239368 8 1 0 -0.265022 -0.615800 -0.158210 9 1 0 1.974914 -1.639050 0.147838 10 6 0 4.342833 -0.348314 0.522672 11 6 0 4.021389 2.573022 0.592276 12 1 0 1.472324 3.308978 0.155482 13 1 0 -0.515114 1.859903 -0.155897 14 1 0 4.138783 2.792818 1.674582 15 8 0 5.305523 2.070717 0.202285 16 16 0 5.533575 0.586106 -0.519610 17 1 0 3.919566 3.526028 0.030946 18 1 0 4.679702 -0.292692 1.573351 19 8 0 5.032370 0.531193 -1.889429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394449 0.000000 3 C 2.428862 1.405871 0.000000 4 C 2.805579 2.431555 1.406762 0.000000 5 C 2.420188 2.795591 2.429442 1.404539 0.000000 6 C 1.400866 2.421824 2.806039 2.429897 1.394833 7 H 4.032068 2.646331 2.165732 3.426647 4.583177 8 H 1.089042 2.156129 3.415528 3.894620 3.406361 9 H 2.154690 1.088511 2.163808 3.417660 3.884031 10 C 3.790841 2.511218 1.485095 2.501651 3.788423 11 C 4.305979 3.823660 2.543682 1.501321 2.496846 12 H 3.405983 3.885101 3.417579 2.164522 1.089571 13 H 2.161380 3.407265 3.894331 3.415723 2.156688 14 H 4.796766 4.320093 3.078746 2.161229 3.018762 15 O 5.130632 4.327960 2.939602 2.489597 3.723196 16 S 4.983971 3.901513 2.702658 3.014599 4.329474 17 H 4.823805 4.571445 3.412075 2.175838 2.675273 18 H 4.380832 3.157989 2.149464 2.933178 4.229809 19 O 4.833143 3.927163 3.041235 3.325088 4.356459 6 7 8 9 10 6 C 0.000000 7 H 4.825347 0.000000 8 H 2.161109 4.718063 0.000000 9 H 3.407764 2.404805 2.481535 0.000000 10 C 4.290985 1.105118 4.665563 2.722782 0.000000 11 C 3.788067 4.019753 5.394917 4.703949 2.939791 12 H 2.153253 5.542311 4.303563 4.973493 4.663736 13 H 1.088294 5.893240 2.488304 4.305249 5.379250 14 H 4.270246 4.452881 5.862703 5.162822 3.351901 15 O 4.888360 3.611055 6.195021 4.985809 2.623190 16 S 5.159176 2.438191 5.932867 4.249809 1.837759 17 H 4.048851 4.966884 5.890780 5.520268 3.928291 18 H 4.813694 1.771780 5.249095 3.340755 1.104763 19 O 5.015054 2.960753 5.689910 4.267136 2.658425 11 12 13 14 15 11 C 0.000000 12 H 2.688894 0.000000 13 H 4.652759 2.479252 0.000000 14 H 1.110621 3.111926 5.087214 0.000000 15 O 1.432970 4.028509 5.835456 2.012553 0.000000 16 S 2.733282 4.935943 6.192050 3.410205 1.666496 17 H 1.110711 2.460003 4.741020 1.813062 2.016968 18 H 3.099710 5.026893 5.883033 3.134200 2.803066 19 O 3.368977 4.956982 5.961978 4.314582 2.611515 16 17 18 19 16 S 0.000000 17 H 3.398716 0.000000 18 H 2.425257 4.188012 0.000000 19 O 1.459666 3.727627 3.576872 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 -2.837227 -0.903081 -0.147772 2 6 0 -1.621797 -1.421963 0.297177 3 6 0 -0.511910 -0.577279 0.473617 4 6 0 -0.630552 0.795878 0.191937 5 6 0 -1.855850 1.305957 -0.267622 6 6 0 -2.955521 0.463663 -0.431402 7 1 0 0.834921 -2.228677 0.860043 8 1 0 -3.694169 -1.561741 -0.281296 9 1 0 -1.529162 -2.486835 0.502899 10 6 0 0.790790 -1.126555 0.928344 11 6 0 0.509720 1.750930 0.395944 12 1 0 -1.949482 2.366183 -0.500684 13 1 0 -3.902915 0.866147 -0.784723 14 1 0 0.489804 2.175075 1.422192 15 8 0 1.825291 1.195001 0.279257 16 16 0 2.120965 -0.398260 -0.109721 17 1 0 0.496491 2.577766 -0.345572 18 1 0 0.989947 -0.867585 1.983698 19 8 0 1.800110 -0.719183 -1.497052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9866362 0.7847132 0.6577655 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 344.5439453389 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008669 0.000264 0.001776 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.772407607804E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9978 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 -0.000029574 0.000609274 -0.000027590 2 6 0.000486379 0.000211292 -0.000077786 3 6 -0.000607898 -0.000401730 0.000068695 4 6 -0.000617448 0.000701202 0.000685364 5 6 0.000262267 -0.000304155 0.000016947 6 6 0.000171352 -0.000607243 0.000020207 7 1 -0.000284427 0.000394844 0.000467445 8 1 0.000027975 0.000018453 0.000027060 9 1 -0.000050776 0.000058435 0.000071155 10 6 0.000632280 -0.000985337 -0.001600315 11 6 -0.000644930 0.000247379 -0.000725051 12 1 0.000012239 -0.000044590 0.000021295 13 1 0.000016757 -0.000004065 -0.000029122 14 1 0.000031871 0.000173164 0.000208897 15 8 0.000839752 0.001876103 0.000495664 16 16 -0.000921219 -0.002036251 -0.000380856 17 1 -0.000073375 -0.000130935 0.000059951 18 1 0.000150250 -0.000106579 0.000479643 19 8 0.000598523 0.000330741 0.000218397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036251 RMS 0.000577284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001926411 RMS 0.000317617 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -7.60D-05 DEPred=-3.55D-05 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 4.3754D+00 1.0308D+00 Trust test= 2.14D+00 RLast= 3.44D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00582 0.01438 0.01635 0.01738 Eigenvalues --- 0.02086 0.02101 0.02106 0.02118 0.02120 Eigenvalues --- 0.02142 0.04533 0.05023 0.06553 0.07075 Eigenvalues --- 0.07261 0.09528 0.11025 0.12327 0.12428 Eigenvalues --- 0.15994 0.16000 0.16000 0.16023 0.17143 Eigenvalues --- 0.21443 0.21999 0.22612 0.22814 0.23708 Eigenvalues --- 0.24328 0.25213 0.28440 0.31954 0.32495 Eigenvalues --- 0.32819 0.32970 0.34793 0.34860 0.34913 Eigenvalues --- 0.34943 0.35031 0.35190 0.39063 0.41537 Eigenvalues --- 0.43169 0.44865 0.45792 0.46828 0.49538 Eigenvalues --- 0.58457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.95423608D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29054 0.58326 -1.08695 0.24771 -0.03455 Iteration 1 RMS(Cart)= 0.03903435 RMS(Int)= 0.00142729 Iteration 2 RMS(Cart)= 0.00148321 RMS(Int)= 0.00073032 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00073032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63513 -0.00009 -0.00281 0.00016 -0.00248 2.63264 R2 2.64725 -0.00067 0.00191 -0.00022 0.00195 2.64920 R3 2.05799 -0.00004 -0.00024 0.00003 -0.00021 2.05778 R4 2.65671 -0.00056 0.00212 0.00099 0.00301 2.65972 R5 2.05699 -0.00006 -0.00010 0.00022 0.00012 2.05710 R6 2.65839 0.00062 -0.00382 0.00020 -0.00393 2.65447 R7 2.80642 0.00029 -0.00074 0.00067 0.00041 2.80683 R8 2.65419 -0.00046 0.00235 0.00114 0.00333 2.65752 R9 2.83709 0.00019 0.00129 0.00115 0.00195 2.83904 R10 2.63585 -0.00011 -0.00270 0.00014 -0.00246 2.63340 R11 2.05899 -0.00005 -0.00014 0.00016 0.00002 2.05901 R12 2.05658 -0.00001 -0.00026 0.00011 -0.00015 2.05643 R13 2.08837 -0.00051 0.00299 -0.00131 0.00168 2.09005 R14 3.47286 -0.00024 -0.00076 -0.00336 -0.00344 3.46942 R15 2.08770 0.00050 -0.00195 0.00172 -0.00023 2.08747 R16 2.09877 0.00024 -0.00049 0.00109 0.00060 2.09937 R17 2.70792 0.00077 -0.00363 0.00095 -0.00328 2.70464 R18 2.09894 -0.00014 0.00134 0.00013 0.00148 2.10042 R19 3.14922 0.00193 0.00356 0.00089 0.00427 3.15349 R20 2.75837 -0.00042 0.00273 -0.00034 0.00238 2.76075 A1 2.09584 0.00005 -0.00037 -0.00044 -0.00071 2.09512 A2 2.09431 -0.00003 0.00133 0.00042 0.00169 2.09600 A3 2.09302 -0.00002 -0.00096 0.00003 -0.00098 2.09203 A4 2.09970 0.00002 0.00080 0.00065 0.00119 2.10089 A5 2.09267 -0.00005 0.00102 -0.00048 0.00066 2.09333 A6 2.09079 0.00002 -0.00182 -0.00017 -0.00186 2.08893 A7 2.08836 -0.00002 -0.00051 -0.00002 -0.00049 2.08787 A8 2.10449 -0.00031 -0.00391 -0.00313 -0.00597 2.09852 A9 2.09014 0.00033 0.00451 0.00323 0.00658 2.09672 A10 2.08700 -0.00022 0.00007 -0.00105 -0.00051 2.08649 A11 2.12902 0.00024 0.00849 0.00446 0.01089 2.13991 A12 2.06692 -0.00002 -0.00865 -0.00333 -0.01039 2.05653 A13 2.10237 0.00007 0.00040 0.00093 0.00093 2.10330 A14 2.09248 -0.00005 -0.00106 -0.00049 -0.00136 2.09112 A15 2.08833 -0.00003 0.00066 -0.00043 0.00043 2.08876 A16 2.09302 0.00009 -0.00039 -0.00005 -0.00041 2.09261 A17 2.09447 -0.00005 -0.00089 -0.00017 -0.00108 2.09339 A18 2.09568 -0.00005 0.00128 0.00023 0.00149 2.09717 A19 1.96596 -0.00006 -0.00160 -0.00172 -0.00299 1.96297 A20 1.89165 -0.00015 0.00645 0.00406 0.00997 1.90162 A21 1.94328 -0.00005 -0.00160 -0.00126 -0.00289 1.94039 A22 1.90859 0.00046 -0.00772 0.00189 -0.00551 1.90308 A23 1.86045 -0.00014 0.00331 -0.00152 0.00172 1.86216 A24 1.89253 -0.00004 0.00094 -0.00152 -0.00057 1.89197 A25 1.93359 -0.00003 -0.00211 0.00055 -0.00058 1.93300 A26 2.02576 0.00012 0.00691 0.00197 0.00531 2.03106 A27 1.95389 -0.00004 -0.00504 -0.00149 -0.00595 1.94795 A28 1.81303 -0.00020 -0.00348 -0.00372 -0.00644 1.80658 A29 1.90962 -0.00003 0.00080 -0.00033 0.00022 1.90985 A30 1.81870 0.00019 0.00323 0.00293 0.00771 1.82641 A31 2.15652 -0.00070 -0.00397 -0.00107 -0.00910 2.14742 A32 1.68969 0.00056 -0.00162 -0.00116 -0.00483 1.68487 A33 1.86568 0.00063 -0.00221 0.00269 0.00056 1.86624 A34 1.97473 -0.00046 -0.00961 -0.00030 -0.00963 1.96510 D1 0.00847 0.00002 0.00032 -0.00104 -0.00065 0.00783 D2 -3.12615 0.00001 0.00102 -0.00095 0.00018 -3.12597 D3 -3.14001 0.00001 0.00021 -0.00115 -0.00094 -3.14095 D4 0.00855 0.00000 0.00090 -0.00105 -0.00011 0.00844 D5 -0.00056 -0.00002 -0.00061 -0.00042 -0.00106 -0.00162 D6 3.13471 -0.00004 0.00001 -0.00047 -0.00051 3.13420 D7 -3.13526 -0.00001 -0.00051 -0.00031 -0.00078 -3.13605 D8 0.00000 -0.00002 0.00012 -0.00036 -0.00023 -0.00023 D9 -0.00595 0.00002 0.00066 0.00200 0.00266 -0.00329 D10 -3.12606 0.00010 -0.00356 -0.00222 -0.00555 -3.13161 D11 3.12868 0.00003 -0.00002 0.00190 0.00184 3.13052 D12 0.00857 0.00011 -0.00424 -0.00231 -0.00636 0.00221 D13 -0.00441 -0.00005 -0.00134 -0.00149 -0.00294 -0.00735 D14 3.11309 0.00009 -0.00650 0.00284 -0.00357 3.10951 D15 3.11588 -0.00015 0.00269 0.00261 0.00510 3.12098 D16 -0.04981 0.00000 -0.00247 0.00694 0.00446 -0.04534 D17 0.24289 -0.00024 0.03607 0.01144 0.04753 0.29041 D18 2.35704 0.00020 0.02978 0.01551 0.04551 2.40255 D19 -1.84600 0.00001 0.03405 0.01546 0.04940 -1.79661 D20 -2.87720 -0.00015 0.03193 0.00726 0.03937 -2.83784 D21 -0.76305 0.00029 0.02564 0.01133 0.03735 -0.72570 D22 1.31709 0.00010 0.02991 0.01128 0.04124 1.35833 D23 0.01234 0.00005 0.00107 0.00005 0.00126 0.01360 D24 -3.12664 0.00005 0.00080 0.00096 0.00187 -3.12477 D25 -3.10601 -0.00009 0.00592 -0.00424 0.00158 -3.10443 D26 0.03820 -0.00010 0.00565 -0.00332 0.00218 0.04038 D27 -1.57243 -0.00021 -0.04829 -0.03533 -0.08357 -1.65600 D28 0.48915 -0.00042 -0.04963 -0.03843 -0.08880 0.40035 D29 2.57394 -0.00012 -0.04417 -0.03425 -0.07927 2.49466 D30 1.54534 -0.00007 -0.05333 -0.03102 -0.08407 1.46126 D31 -2.67627 -0.00028 -0.05467 -0.03412 -0.08930 -2.76557 D32 -0.59149 0.00003 -0.04921 -0.02993 -0.07977 -0.67126 D33 -0.00989 -0.00002 -0.00009 0.00091 0.00076 -0.00914 D34 3.13803 0.00000 -0.00070 0.00096 0.00021 3.13824 D35 3.12910 -0.00001 0.00018 0.00000 0.00015 3.12924 D36 -0.00616 0.00000 -0.00043 0.00004 -0.00040 -0.00656 D37 1.04223 -0.00027 -0.00385 -0.00406 -0.00841 1.03383 D38 -0.99531 -0.00017 0.00790 -0.00404 0.00378 -0.99152 D39 -3.09174 -0.00014 -0.00650 -0.00241 -0.00923 -3.10097 D40 1.15391 -0.00005 0.00525 -0.00240 0.00296 1.15687 D41 -1.06959 -0.00009 -0.00622 -0.00403 -0.01047 -1.08006 D42 -3.10713 0.00001 0.00553 -0.00402 0.00172 -3.10541 D43 0.03589 0.00021 0.07680 0.04815 0.12456 0.16044 D44 2.16272 0.00009 0.07577 0.04730 0.12226 2.28497 D45 -2.12095 0.00004 0.07656 0.04661 0.12293 -1.99801 D46 -0.71952 -0.00005 -0.04808 -0.02747 -0.07492 -0.79444 D47 1.22961 0.00081 -0.05439 -0.02511 -0.07952 1.15009 Item Value Threshold Converged? Maximum Force 0.001926 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.159585 0.001800 NO RMS Displacement 0.038926 0.001200 NO Predicted change in Energy=-6.051509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603287 0.017645 0.003596 2 6 0 1.861220 -0.558233 0.167289 3 6 0 2.997773 0.252997 0.343655 4 6 0 2.858985 1.650793 0.350063 5 6 0 1.586514 2.222184 0.171147 6 6 0 0.464548 1.412659 0.004415 7 1 0 4.360084 -1.421181 0.181312 8 1 0 -0.273065 -0.614344 -0.131918 9 1 0 1.969072 -1.641339 0.151795 10 6 0 4.339234 -0.363871 0.505217 11 6 0 4.019408 2.578578 0.572997 12 1 0 1.476188 3.306105 0.159633 13 1 0 -0.517855 1.860879 -0.130484 14 1 0 4.091430 2.868839 1.642926 15 8 0 5.318402 2.053515 0.280835 16 16 0 5.557116 0.589617 -0.483867 17 1 0 3.938523 3.493110 -0.053503 18 1 0 4.660458 -0.349350 1.562022 19 8 0 5.076156 0.592017 -1.863352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393136 0.000000 3 C 2.429936 1.407462 0.000000 4 C 2.806312 2.430790 1.404684 0.000000 5 C 2.419669 2.793957 2.428808 1.406300 0.000000 6 C 1.401897 2.421082 2.806622 2.430948 1.393534 7 H 4.026826 2.643709 2.164514 3.423273 4.578963 8 H 1.088930 2.155887 3.417138 3.895240 3.405257 9 H 2.153963 1.088573 2.164149 3.416049 3.882465 10 C 3.788730 2.508490 1.485310 2.504812 3.791668 11 C 4.307258 3.829093 2.550424 1.502353 2.491480 12 H 3.405917 3.883480 3.416219 2.165282 1.089582 13 H 2.161585 3.405990 3.894833 3.417325 2.156360 14 H 4.794148 4.346972 3.118786 2.161956 2.976391 15 O 5.143339 4.334307 2.937879 2.493132 3.737307 16 S 5.010508 3.924438 2.710783 3.016860 4.342810 17 H 4.817252 4.558214 3.397217 2.173108 2.682847 18 H 4.361653 3.134429 2.147502 2.952071 4.242223 19 O 4.880773 3.972705 3.050490 3.306971 4.355942 6 7 8 9 10 6 C 0.000000 7 H 4.820492 0.000000 8 H 2.161343 4.713298 0.000000 9 H 3.407670 2.401308 2.482416 0.000000 10 C 4.291859 1.106008 4.662829 2.715603 0.000000 11 C 3.784135 4.033305 5.396015 4.710519 2.960555 12 H 2.152357 5.537559 4.302883 4.971940 4.667460 13 H 1.088216 5.887565 2.487298 4.304650 5.380050 14 H 4.237859 4.540128 5.859305 5.202844 3.436016 15 O 4.903774 3.605799 6.209053 4.988648 2.617799 16 S 5.181705 2.432829 5.963590 4.272621 1.835937 17 H 4.049707 4.937926 5.883435 5.503040 3.917785 18 H 4.810039 1.773529 5.222960 3.301748 1.104641 19 O 5.042711 2.957428 5.750421 4.324658 2.658364 11 12 13 14 15 11 C 0.000000 12 H 2.677337 0.000000 13 H 4.647228 2.479728 0.000000 14 H 1.110940 3.038232 5.040483 0.000000 15 O 1.431235 4.043053 5.853903 2.006366 0.000000 16 S 2.727173 4.944428 6.216612 3.444755 1.668757 17 H 1.111492 2.478607 4.746515 1.814102 2.021950 18 H 3.156244 5.046644 5.879168 3.269110 2.801444 19 O 3.316464 4.941508 5.992144 4.295066 2.606185 16 17 18 19 16 S 0.000000 17 H 3.351914 0.000000 18 H 2.423080 4.230320 0.000000 19 O 1.460928 3.603623 3.576614 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 -2.854682 -0.891948 -0.144627 2 6 0 -1.638407 -1.424555 0.277074 3 6 0 -0.516952 -0.591079 0.446210 4 6 0 -0.628052 0.784325 0.183418 5 6 0 -1.856943 1.309715 -0.254156 6 6 0 -2.965093 0.479709 -0.412364 7 1 0 0.821915 -2.262511 0.760645 8 1 0 -3.719580 -1.540896 -0.273412 9 1 0 -1.550703 -2.492214 0.470469 10 6 0 0.781647 -1.164111 0.883725 11 6 0 0.513574 1.740936 0.380014 12 1 0 -1.943726 2.373279 -0.474359 13 1 0 -3.914113 0.892882 -0.748312 14 1 0 0.457610 2.220306 1.380644 15 8 0 1.828286 1.175925 0.353015 16 16 0 2.131553 -0.401419 -0.099495 17 1 0 0.529183 2.526689 -0.405966 18 1 0 0.969134 -0.957484 1.952550 19 8 0 1.826075 -0.650337 -1.506276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050446 0.7791365 0.6537523 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 344.4356750987 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009308 0.001353 0.000736 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.773188226430E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9978 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 -0.000328690 0.001001714 -0.000112583 2 6 0.001090713 0.000201910 -0.000220382 3 6 -0.000811462 -0.001059499 0.000221563 4 6 -0.000947774 0.001698765 0.000930825 5 6 0.000734670 -0.000329037 0.000000237 6 6 -0.000026932 -0.001033286 -0.000024656 7 1 -0.000400389 0.000438854 0.000788866 8 1 0.000033615 -0.000041424 0.000050925 9 1 -0.000103269 0.000062172 0.000106604 10 6 0.001014491 -0.001405431 -0.002173813 11 6 -0.001007990 0.000499133 -0.001018122 12 1 -0.000016546 -0.000038979 0.000075708 13 1 0.000000691 0.000060276 -0.000023233 14 1 0.000076393 0.000172055 0.000180829 15 8 0.001248679 0.001500765 0.000669802 16 16 -0.001762805 -0.001461674 -0.000802009 17 1 -0.000024234 -0.000264161 0.000169191 18 1 0.000210872 -0.000142295 0.000669537 19 8 0.001019967 0.000140141 0.000510713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173813 RMS 0.000770041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746433 RMS 0.000395751 Search for a local minimum. Step number 14 out of a maximum of 111 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 13 14 DE= -7.81D-05 DEPred=-6.05D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 4.3754D+00 1.0079D+00 Trust test= 1.29D+00 RLast= 3.36D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00574 0.01450 0.01641 0.01763 Eigenvalues --- 0.02093 0.02102 0.02107 0.02118 0.02121 Eigenvalues --- 0.02143 0.04488 0.05242 0.06476 0.06982 Eigenvalues --- 0.07291 0.09633 0.11048 0.12287 0.12457 Eigenvalues --- 0.15999 0.16000 0.16006 0.16053 0.16984 Eigenvalues --- 0.21289 0.22000 0.22611 0.22981 0.23688 Eigenvalues --- 0.24264 0.25311 0.27552 0.32008 0.32466 Eigenvalues --- 0.32844 0.32989 0.34525 0.34854 0.34914 Eigenvalues --- 0.34941 0.35032 0.35156 0.39161 0.41533 Eigenvalues --- 0.42968 0.44773 0.45799 0.46896 0.49699 Eigenvalues --- 0.60258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.75343070D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.68139 3.34764 1.38668 -2.43895 0.38603 Iteration 1 RMS(Cart)= 0.02990872 RMS(Int)= 0.00134683 Iteration 2 RMS(Cart)= 0.00094040 RMS(Int)= 0.00110713 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00110713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63264 0.00023 0.00006 0.00043 0.00072 2.63337 R2 2.64920 -0.00085 -0.00062 0.00001 -0.00021 2.64899 R3 2.05778 -0.00001 -0.00001 0.00009 0.00009 2.05787 R4 2.65972 -0.00084 -0.00274 0.00207 -0.00082 2.65890 R5 2.05710 -0.00007 -0.00053 0.00046 -0.00007 2.05703 R6 2.65447 0.00138 0.00165 -0.00089 0.00025 2.65472 R7 2.80683 0.00045 -0.00261 0.00137 -0.00058 2.80625 R8 2.65752 -0.00074 -0.00315 0.00230 -0.00109 2.65643 R9 2.83904 0.00012 -0.00170 0.00155 -0.00087 2.83817 R10 2.63340 0.00019 0.00025 0.00043 0.00083 2.63423 R11 2.05901 -0.00004 -0.00038 0.00032 -0.00006 2.05895 R12 2.05643 0.00003 -0.00022 0.00018 -0.00004 2.05639 R13 2.09005 -0.00066 0.00289 -0.00274 0.00015 2.09020 R14 3.46942 -0.00028 0.00759 -0.00492 0.00378 3.47320 R15 2.08747 0.00070 -0.00415 0.00281 -0.00134 2.08613 R16 2.09937 0.00022 -0.00286 0.00238 -0.00049 2.09889 R17 2.70464 0.00104 -0.00008 0.00162 0.00061 2.70525 R18 2.10042 -0.00031 -0.00068 0.00070 0.00002 2.10044 R19 3.15349 0.00175 -0.00166 0.00183 -0.00009 3.15340 R20 2.76075 -0.00082 0.00037 -0.00079 -0.00043 2.76033 A1 2.09512 0.00009 0.00110 -0.00068 0.00057 2.09569 A2 2.09600 -0.00010 -0.00138 0.00104 -0.00042 2.09559 A3 2.09203 0.00002 0.00028 -0.00037 -0.00016 2.09188 A4 2.10089 0.00003 -0.00134 0.00064 -0.00110 2.09979 A5 2.09333 -0.00010 0.00063 -0.00041 0.00042 2.09375 A6 2.08893 0.00007 0.00071 -0.00023 0.00068 2.08961 A7 2.08787 -0.00005 0.00003 0.00031 0.00044 2.08831 A8 2.09852 -0.00037 0.00702 -0.00316 0.00551 2.10403 A9 2.09672 0.00042 -0.00717 0.00296 -0.00599 2.09073 A10 2.08649 -0.00028 0.00161 -0.00132 0.00097 2.08745 A11 2.13991 0.00014 -0.00956 0.00442 -0.00820 2.13171 A12 2.05653 0.00015 0.00779 -0.00300 0.00711 2.06364 A13 2.10330 0.00010 -0.00161 0.00101 -0.00119 2.10212 A14 2.09112 -0.00004 0.00117 -0.00066 0.00080 2.09192 A15 2.08876 -0.00006 0.00045 -0.00036 0.00038 2.08914 A16 2.09261 0.00012 0.00021 0.00004 0.00031 2.09292 A17 2.09339 0.00000 0.00073 -0.00075 -0.00005 2.09334 A18 2.09717 -0.00011 -0.00094 0.00071 -0.00025 2.09691 A19 1.96297 -0.00001 0.00421 -0.00305 0.00170 1.96467 A20 1.90162 -0.00039 -0.01097 0.00549 -0.00644 1.89517 A21 1.94039 -0.00005 0.00417 -0.00107 0.00311 1.94350 A22 1.90308 0.00071 -0.00444 0.00245 -0.00149 1.90159 A23 1.86216 -0.00026 0.00336 -0.00228 0.00097 1.86313 A24 1.89197 0.00002 0.00383 -0.00163 0.00230 1.89426 A25 1.93300 0.00002 -0.00346 0.00089 -0.00115 1.93185 A26 2.03106 -0.00001 0.00187 0.00129 -0.00206 2.02900 A27 1.94795 0.00004 0.00415 -0.00170 0.00330 1.95124 A28 1.80658 -0.00023 0.00977 -0.00421 0.00650 1.81309 A29 1.90985 -0.00005 0.00113 -0.00128 -0.00055 1.90930 A30 1.82641 0.00023 -0.01341 0.00489 -0.00605 1.82035 A31 2.14742 -0.00064 0.01468 -0.00360 0.00490 2.15232 A32 1.68487 0.00072 0.00983 -0.00183 0.00489 1.68975 A33 1.86624 0.00091 -0.00710 0.00440 -0.00265 1.86360 A34 1.96510 -0.00029 0.00126 -0.00170 -0.00006 1.96504 D1 0.00783 0.00003 0.00245 -0.00206 0.00051 0.00834 D2 -3.12597 -0.00001 0.00241 -0.00089 0.00173 -3.12424 D3 -3.14095 0.00003 0.00264 -0.00312 -0.00049 -3.14144 D4 0.00844 0.00000 0.00259 -0.00195 0.00072 0.00917 D5 -0.00162 -0.00002 0.00126 -0.00199 -0.00080 -0.00242 D6 3.13420 -0.00002 0.00109 -0.00184 -0.00087 3.13333 D7 -3.13605 -0.00002 0.00108 -0.00094 0.00020 -3.13585 D8 -0.00023 -0.00003 0.00091 -0.00079 0.00013 -0.00010 D9 -0.00329 0.00000 -0.00524 0.00566 0.00043 -0.00286 D10 -3.13161 0.00013 0.00662 -0.00347 0.00357 -3.12803 D11 3.13052 0.00004 -0.00520 0.00449 -0.00078 3.12975 D12 0.00221 0.00016 0.00665 -0.00464 0.00236 0.00457 D13 -0.00735 -0.00004 0.00430 -0.00517 -0.00110 -0.00845 D14 3.10951 0.00016 -0.00621 -0.00020 -0.00642 3.10309 D15 3.12098 -0.00017 -0.00755 0.00390 -0.00413 3.11686 D16 -0.04534 0.00003 -0.01806 0.00888 -0.00944 -0.05479 D17 0.29041 -0.00043 -0.04130 0.01757 -0.02374 0.26668 D18 2.40255 0.00019 -0.05163 0.02247 -0.02894 2.37361 D19 -1.79661 -0.00006 -0.05139 0.02330 -0.02832 -1.82493 D20 -2.83784 -0.00030 -0.02937 0.00841 -0.02064 -2.85848 D21 -0.72570 0.00032 -0.03971 0.01331 -0.02584 -0.75154 D22 1.35833 0.00007 -0.03946 0.01415 -0.02523 1.33310 D23 0.01360 0.00005 -0.00063 0.00117 0.00081 0.01442 D24 -3.12477 0.00003 -0.00263 0.00379 0.00137 -3.12340 D25 -3.10443 -0.00014 0.01001 -0.00368 0.00614 -3.09829 D26 0.04038 -0.00016 0.00801 -0.00105 0.00669 0.04707 D27 -1.65600 -0.00020 0.11280 -0.04197 0.07080 -1.58520 D28 0.40035 -0.00050 0.12438 -0.04593 0.07703 0.47738 D29 2.49466 -0.00017 0.11117 -0.03977 0.07002 2.56468 D30 1.46126 -0.00001 0.10221 -0.03705 0.06547 1.52674 D31 -2.76557 -0.00031 0.11379 -0.04102 0.07170 -2.69387 D32 -0.67126 0.00001 0.10058 -0.03485 0.06469 -0.60657 D33 -0.00914 -0.00003 -0.00217 0.00243 0.00014 -0.00900 D34 3.13824 -0.00002 -0.00200 0.00229 0.00020 3.13845 D35 3.12924 0.00000 -0.00017 -0.00019 -0.00042 3.12883 D36 -0.00656 0.00001 0.00000 -0.00034 -0.00035 -0.00691 D37 1.03383 -0.00020 0.01143 -0.00535 0.00543 1.03925 D38 -0.99152 -0.00043 0.00837 -0.00400 0.00430 -0.98722 D39 -3.10097 -0.00002 0.00706 -0.00406 0.00252 -3.09845 D40 1.15687 -0.00024 0.00400 -0.00272 0.00139 1.15826 D41 -1.08006 0.00007 0.01074 -0.00634 0.00412 -1.07595 D42 -3.10541 -0.00015 0.00768 -0.00500 0.00300 -3.10242 D43 0.16044 0.00024 -0.15903 0.05580 -0.10377 0.05667 D44 2.28497 0.00009 -0.15499 0.05460 -0.10169 2.18329 D45 -1.99801 0.00003 -0.15497 0.05339 -0.10206 -2.10007 D46 -0.79444 -0.00027 0.09286 -0.03071 0.06301 -0.73143 D47 1.15009 0.00102 0.08955 -0.02717 0.06243 1.21253 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.132864 0.001800 NO RMS Displacement 0.029942 0.001200 NO Predicted change in Energy=-1.189858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606180 0.018254 -0.005042 2 6 0 1.863387 -0.557269 0.168438 3 6 0 2.997496 0.255510 0.349846 4 6 0 2.857612 1.653344 0.351967 5 6 0 1.587133 2.224353 0.162533 6 6 0 0.466705 1.413076 -0.009620 7 1 0 4.367983 -1.415944 0.217967 8 1 0 -0.268957 -0.614533 -0.144982 9 1 0 1.971989 -1.640295 0.155507 10 6 0 4.342230 -0.351649 0.518035 11 6 0 4.021577 2.572407 0.589028 12 1 0 1.476457 3.308149 0.146430 13 1 0 -0.514950 1.860259 -0.152973 14 1 0 4.125039 2.803614 1.670442 15 8 0 5.310403 2.070046 0.220364 16 16 0 5.541785 0.587614 -0.510008 17 1 0 3.922380 3.520119 0.016805 18 1 0 4.673495 -0.309659 1.570256 19 8 0 5.039535 0.553228 -1.881217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393518 0.000000 3 C 2.429121 1.407027 0.000000 4 C 2.805338 2.430839 1.404817 0.000000 5 C 2.420170 2.795313 2.429105 1.405722 0.000000 6 C 1.401785 2.421711 2.806079 2.430002 1.393975 7 H 4.032098 2.648165 2.165499 3.423405 4.581262 8 H 1.088975 2.156016 3.416365 3.894311 3.405717 9 H 2.154529 1.088533 2.164142 3.416282 3.883769 10 C 3.790581 2.511804 1.485004 2.500333 3.788499 11 C 4.305990 3.824860 2.544397 1.501895 2.495908 12 H 3.406426 3.884799 3.416657 2.165229 1.089552 13 H 2.161434 3.406498 3.894268 3.416424 2.156585 14 H 4.790391 4.320489 3.083530 2.160525 3.008372 15 O 5.137157 4.334444 2.942591 2.491414 3.726916 16 S 4.993932 3.911734 2.706113 3.013895 4.332494 17 H 4.822937 4.570289 3.409398 2.175066 2.674627 18 H 4.374031 3.150097 2.148904 2.938544 4.234210 19 O 4.843642 3.939824 3.039112 3.310311 4.346108 6 7 8 9 10 6 C 0.000000 7 H 4.824429 0.000000 8 H 2.161184 4.719662 0.000000 9 H 3.408257 2.407285 2.482805 0.000000 10 C 4.290963 1.106087 4.666020 2.722145 0.000000 11 C 3.786759 4.020525 5.394816 4.704849 2.942441 12 H 2.152965 5.539232 4.303351 4.973201 4.663139 13 H 1.088195 5.891870 2.487000 4.305101 5.379124 14 H 4.259063 4.469158 5.855484 5.165170 3.366140 15 O 4.893457 3.611134 6.202395 4.991578 2.624990 16 S 5.166064 2.433517 5.945009 4.260273 1.837939 17 H 4.047471 4.960217 5.889722 5.518436 3.926588 18 H 4.812578 1.773666 5.240499 3.327198 1.103934 19 O 5.015276 2.955536 5.705986 4.285980 2.657338 11 12 13 14 15 11 C 0.000000 12 H 2.686046 0.000000 13 H 4.651644 2.480269 0.000000 14 H 1.110683 3.097120 5.073880 0.000000 15 O 1.431556 4.029579 5.841073 2.011451 0.000000 16 S 2.730992 4.935495 6.199285 3.416459 1.668708 17 H 1.111503 2.458510 4.740660 1.813550 2.017612 18 H 3.113536 5.033574 5.882008 3.162801 2.809067 19 O 3.348946 4.939278 5.962169 4.302886 2.605907 16 17 18 19 16 S 0.000000 17 H 3.391105 0.000000 18 H 2.426216 4.200546 0.000000 19 O 1.460702 3.694993 3.576482 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 -2.844278 -0.896406 -0.145387 2 6 0 -1.630097 -1.421982 0.292136 3 6 0 -0.513862 -0.582829 0.464092 4 6 0 -0.627543 0.790080 0.188942 5 6 0 -1.852933 1.308169 -0.264994 6 6 0 -2.956753 0.472299 -0.426452 7 1 0 0.831762 -2.241329 0.821944 8 1 0 -3.705729 -1.549437 -0.276995 9 1 0 -1.540358 -2.487797 0.494351 10 6 0 0.787218 -1.139946 0.913590 11 6 0 0.513122 1.744198 0.399248 12 1 0 -1.941010 2.369323 -0.495903 13 1 0 -3.903845 0.879050 -0.775363 14 1 0 0.481968 2.173365 1.423192 15 8 0 1.829138 1.189733 0.299120 16 16 0 2.124914 -0.401362 -0.107724 17 1 0 0.504901 2.568156 -0.346717 18 1 0 0.982267 -0.900748 1.973501 19 8 0 1.801133 -0.693520 -1.501804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9930835 0.7830733 0.6568808 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 344.5409952856 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005574 -0.001150 -0.000030 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.772273603071E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9978 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 -0.000218050 0.000944930 -0.000152832 2 6 0.001106553 0.000203348 -0.000306369 3 6 -0.000838796 -0.001317985 0.000337474 4 6 -0.000940884 0.001995456 0.001014188 5 6 0.000640620 -0.000396067 -0.000076296 6 6 0.000090319 -0.000951767 0.000021717 7 1 -0.000465618 0.000547634 0.000897737 8 1 0.000036728 -0.000042725 0.000077201 9 1 -0.000103464 0.000076907 0.000133080 10 6 0.001143994 -0.001563659 -0.002504301 11 6 -0.001364516 0.000791755 -0.000998677 12 1 -0.000003705 -0.000057083 0.000091019 13 1 -0.000002395 0.000066060 -0.000025190 14 1 0.000113563 0.000171605 0.000233024 15 8 0.001494564 0.001087360 0.000476670 16 16 -0.002140075 -0.001163468 -0.000748349 17 1 0.000048086 -0.000332492 0.000193475 18 1 0.000235371 -0.000125026 0.000759883 19 8 0.001167706 0.000065216 0.000576545 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504301 RMS 0.000836532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001655209 RMS 0.000424121 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= 9.15D-05 DEPred=-1.19D-04 R=-7.69D-01 Trust test=-7.69D-01 RLast= 2.71D-01 DXMaxT set to 1.30D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00577 0.01155 0.01598 0.01656 Eigenvalues --- 0.02067 0.02101 0.02105 0.02116 0.02121 Eigenvalues --- 0.02148 0.04396 0.05416 0.06135 0.07036 Eigenvalues --- 0.07246 0.09482 0.11084 0.12211 0.12544 Eigenvalues --- 0.15333 0.15999 0.16000 0.16010 0.16304 Eigenvalues --- 0.21297 0.21998 0.22312 0.22858 0.23186 Eigenvalues --- 0.23907 0.24588 0.28562 0.31672 0.32018 Eigenvalues --- 0.32712 0.32924 0.33219 0.34860 0.34911 Eigenvalues --- 0.34979 0.35014 0.35311 0.38922 0.39725 Eigenvalues --- 0.41543 0.43023 0.45129 0.45802 0.49355 Eigenvalues --- 0.49943 Eigenvalue 1 is 9.39D-05 Eigenvector: D43 D45 D44 D28 D31 1 -0.38026 -0.37472 -0.37422 0.27766 0.26554 D27 D29 D30 D32 D47 1 0.25839 0.25051 0.24627 0.23839 0.23413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.25815916D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.68263 0.00000 0.02188 0.00051 0.29498 Iteration 1 RMS(Cart)= 0.11552588 RMS(Int)= 0.25846071 Iteration 2 RMS(Cart)= 0.09687725 RMS(Int)= 0.18875903 Iteration 3 RMS(Cart)= 0.07181732 RMS(Int)= 0.12437188 Iteration 4 RMS(Cart)= 0.06812162 RMS(Int)= 0.06818745 Iteration 5 RMS(Cart)= 0.04527376 RMS(Int)= 0.03897979 Iteration 6 RMS(Cart)= 0.01645856 RMS(Int)= 0.03675147 Iteration 7 RMS(Cart)= 0.00102131 RMS(Int)= 0.03674481 Iteration 8 RMS(Cart)= 0.00005689 RMS(Int)= 0.03674478 Iteration 9 RMS(Cart)= 0.00000534 RMS(Int)= 0.03674478 Iteration 10 RMS(Cart)= 0.00000029 RMS(Int)= 0.03674478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 0.00013 0.00182 -0.01046 0.00085 2.63422 R2 2.64899 -0.00079 -0.00185 0.00295 0.01541 2.66440 R3 2.05787 -0.00001 0.00012 -0.00119 -0.00107 2.05680 R4 2.65890 -0.00095 -0.00226 0.01504 0.00809 2.66699 R5 2.05703 -0.00009 -0.00004 0.00113 0.00109 2.05812 R6 2.65472 0.00166 0.00304 -0.00967 -0.01540 2.63932 R7 2.80625 0.00039 0.00011 0.00806 0.04537 2.85162 R8 2.65643 -0.00079 -0.00244 0.01780 0.00584 2.66227 R9 2.83817 0.00008 -0.00126 0.01615 -0.01619 2.82198 R10 2.63423 0.00007 0.00173 -0.01148 -0.00501 2.62922 R11 2.05895 -0.00006 0.00001 0.00096 0.00097 2.05993 R12 2.05639 0.00003 0.00014 0.00018 0.00032 2.05671 R13 2.09020 -0.00078 -0.00203 0.00339 0.00136 2.09156 R14 3.47320 -0.00041 0.00048 -0.04550 -0.01765 3.45555 R15 2.08613 0.00079 0.00142 0.01368 0.01510 2.10124 R16 2.09889 0.00027 0.00005 0.00518 0.00524 2.10412 R17 2.70525 0.00128 0.00266 -0.01334 -0.04458 2.66067 R18 2.10044 -0.00039 -0.00123 0.00287 0.00165 2.10208 R19 3.15340 0.00151 -0.00191 0.01880 0.00507 3.15847 R20 2.76033 -0.00094 -0.00209 0.00789 0.00579 2.76612 A1 2.09569 0.00012 0.00031 -0.00847 -0.00119 2.09450 A2 2.09559 -0.00012 -0.00122 0.00774 0.00302 2.09861 A3 2.09188 0.00000 0.00091 0.00078 -0.00180 2.09008 A4 2.09979 -0.00001 -0.00053 0.01649 0.00354 2.10333 A5 2.09375 -0.00007 -0.00087 -0.00540 -0.00009 2.09366 A6 2.08961 0.00009 0.00141 -0.01102 -0.00341 2.08620 A7 2.08831 -0.00002 0.00027 -0.00709 -0.00931 2.07900 A8 2.10403 -0.00044 0.00233 -0.07427 -0.02024 2.08379 A9 2.09073 0.00046 -0.00269 0.08210 0.02901 2.11974 A10 2.08745 -0.00034 -0.00006 -0.01272 0.01487 2.10232 A11 2.13171 0.00012 -0.00606 0.11721 -0.00660 2.12511 A12 2.06364 0.00022 0.00621 -0.10316 -0.00825 2.05539 A13 2.10212 0.00008 -0.00024 0.01716 -0.00503 2.09709 A14 2.09192 -0.00005 0.00080 -0.01173 0.00005 2.09197 A15 2.08914 -0.00004 -0.00055 -0.00543 0.00498 2.09412 A16 2.09292 0.00017 0.00025 -0.00523 -0.00281 2.09011 A17 2.09334 -0.00002 0.00090 -0.00039 -0.00058 2.09276 A18 2.09691 -0.00014 -0.00115 0.00564 0.00340 2.10031 A19 1.96467 -0.00001 0.00104 -0.02452 -0.00881 1.95586 A20 1.89517 -0.00043 -0.00427 0.09115 0.06626 1.96144 A21 1.94350 -0.00007 0.00095 -0.03765 -0.04220 1.90129 A22 1.90159 0.00078 0.00588 0.00276 0.01814 1.91973 A23 1.86313 -0.00028 -0.00257 -0.00780 -0.01320 1.84993 A24 1.89426 0.00005 -0.00086 -0.02601 -0.02421 1.87006 A25 1.93185 0.00004 0.00155 0.00805 0.07282 2.00467 A26 2.02900 -0.00014 -0.00486 0.05223 -0.13048 1.89853 A27 1.95124 0.00015 0.00367 -0.05533 -0.03568 1.91556 A28 1.81309 -0.00022 0.00289 -0.08369 -0.01282 1.80026 A29 1.90930 -0.00007 -0.00033 0.00352 -0.00545 1.90385 A30 1.82035 0.00022 -0.00313 0.07567 0.11820 1.93855 A31 2.15232 -0.00056 0.00400 -0.05450 -0.22416 1.92816 A32 1.68975 0.00079 0.00278 -0.04857 -0.14127 1.54848 A33 1.86360 0.00099 0.00155 0.02942 0.01289 1.87649 A34 1.96504 -0.00021 0.00684 -0.02587 -0.00891 1.95613 D1 0.00834 0.00003 0.00002 -0.00837 -0.00937 -0.00103 D2 -3.12424 -0.00002 -0.00108 -0.01690 -0.02151 3.13743 D3 -3.14144 0.00005 0.00048 -0.00067 0.00065 -3.14078 D4 0.00917 0.00000 -0.00063 -0.00921 -0.01149 -0.00233 D5 -0.00242 -0.00001 0.00096 0.00587 0.00859 0.00617 D6 3.13333 -0.00002 0.00036 0.00900 0.01045 -3.13940 D7 -3.13585 -0.00003 0.00051 -0.00184 -0.00140 -3.13724 D8 -0.00010 -0.00004 -0.00009 0.00129 0.00046 0.00036 D9 -0.00286 0.00000 -0.00152 0.00101 -0.00274 -0.00559 D10 -3.12803 0.00014 0.00262 -0.05226 -0.05756 3.09759 D11 3.12975 0.00005 -0.00043 0.00956 0.00938 3.13912 D12 0.00457 0.00019 0.00371 -0.04372 -0.04545 -0.04088 D13 -0.00845 -0.00004 0.00203 0.00890 0.01557 0.00712 D14 3.10309 0.00016 0.00690 0.06020 0.07530 -3.10479 D15 3.11686 -0.00020 -0.00199 0.06028 0.07108 -3.09524 D16 -0.05479 0.00001 0.00288 0.11158 0.13081 0.07603 D17 0.26668 -0.00051 -0.02819 0.34962 0.32633 0.59300 D18 2.37361 0.00017 -0.02308 0.39972 0.39167 2.76528 D19 -1.82493 -0.00009 -0.02627 0.40302 0.37661 -1.44832 D20 -2.85848 -0.00036 -0.02410 0.29712 0.27056 -2.58792 D21 -0.75154 0.00032 -0.01898 0.34722 0.33590 -0.41564 D22 1.33310 0.00006 -0.02217 0.35051 0.32084 1.65394 D23 0.01442 0.00006 -0.00106 -0.01135 -0.01645 -0.00203 D24 -3.12340 0.00002 -0.00143 -0.01395 -0.01688 -3.14029 D25 -3.09829 -0.00013 -0.00564 -0.06438 -0.07385 3.11104 D26 0.04707 -0.00017 -0.00601 -0.06698 -0.07428 -0.02721 D27 -1.58520 -0.00016 0.03691 -0.91975 -0.86202 -2.44721 D28 0.47738 -0.00051 0.03849 -0.98730 -0.91782 -0.44043 D29 2.56468 -0.00020 0.03361 -0.89134 -0.88094 1.68375 D30 1.52674 0.00003 0.04166 -0.86770 -0.80345 0.72329 D31 -2.69387 -0.00032 0.04324 -0.93525 -0.85925 2.73007 D32 -0.60657 -0.00001 0.03837 -0.83928 -0.82237 -1.42893 D33 -0.00900 -0.00004 -0.00044 0.00400 0.00434 -0.00466 D34 3.13845 -0.00003 0.00015 0.00090 0.00249 3.14093 D35 3.12883 0.00000 -0.00007 0.00658 0.00477 3.13359 D36 -0.00691 0.00001 0.00052 0.00347 0.00291 -0.00400 D37 1.03925 -0.00018 -0.00027 -0.08232 -0.11840 0.92085 D38 -0.98722 -0.00054 -0.00928 -0.04345 -0.06032 -1.04754 D39 -3.09845 0.00002 0.00194 -0.05355 -0.07178 3.11295 D40 1.15826 -0.00034 -0.00706 -0.01468 -0.01370 1.14456 D41 -1.07595 0.00013 0.00159 -0.07548 -0.09106 -1.16701 D42 -3.10242 -0.00022 -0.00741 -0.03661 -0.03298 -3.13540 D43 0.05667 0.00031 -0.06252 1.33055 1.20030 1.25698 D44 2.18329 0.00012 -0.06138 1.31049 1.20945 -2.89045 D45 -2.10007 0.00004 -0.06185 1.31084 1.24694 -0.85313 D46 -0.73143 -0.00038 0.04143 -0.79932 -0.68146 -1.41289 D47 1.21253 0.00106 0.04669 -0.79783 -0.73333 0.47920 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 1.353607 0.001800 NO RMS Displacement 0.367571 0.001200 NO Predicted change in Energy=-6.934236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561936 0.016808 0.109217 2 6 0 1.829150 -0.562366 0.152519 3 6 0 2.982528 0.244340 0.256139 4 6 0 2.838497 1.632594 0.308030 5 6 0 1.558550 2.219741 0.266254 6 6 0 0.424976 1.418751 0.170265 7 1 0 4.390385 -1.350899 -0.223445 8 1 0 -0.324643 -0.609567 0.030029 9 1 0 1.933815 -1.645569 0.109226 10 6 0 4.337920 -0.411032 0.358718 11 6 0 4.020062 2.543614 0.371025 12 1 0 1.457414 3.304373 0.306155 13 1 0 -0.565315 1.869129 0.138389 14 1 0 3.901344 3.417889 1.050238 15 8 0 5.102653 1.843318 0.936662 16 16 0 5.693159 0.710330 -0.140921 17 1 0 4.268993 2.907639 -0.650199 18 1 0 4.521754 -0.695928 1.417689 19 8 0 5.454299 1.097459 -1.532214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393969 0.000000 3 C 2.435697 1.411308 0.000000 4 C 2.798754 2.420912 1.396669 0.000000 5 C 2.422976 2.797548 2.435163 1.408812 0.000000 6 C 1.409940 2.428342 2.815614 2.426889 1.391326 7 H 4.079008 2.706115 2.181021 3.404710 4.583510 8 H 1.088411 2.157790 3.423107 3.887162 3.406934 9 H 2.155354 1.089109 2.166365 3.406512 3.886656 10 C 3.808327 2.521775 1.509015 2.535201 3.828108 11 C 4.290913 3.807224 2.525141 1.493326 2.484938 12 H 3.413026 3.887603 3.419396 2.168465 1.090068 13 H 2.168557 3.412599 3.903971 3.416236 2.156405 14 H 4.858448 4.576277 3.397974 2.206308 2.745701 15 O 4.963760 4.137392 2.741308 2.359234 3.626542 16 S 5.183917 4.078778 2.778907 3.033351 4.420306 17 H 4.761921 4.317189 3.093477 2.142489 2.942718 18 H 4.230868 2.978021 2.145349 3.080050 4.313641 19 O 5.272316 4.328400 3.167913 3.242728 4.435185 6 7 8 9 10 6 C 0.000000 7 H 4.852879 0.000000 8 H 2.166949 4.779677 0.000000 9 H 3.416193 2.496444 2.486003 0.000000 10 C 4.323743 1.106804 4.678349 2.714046 0.000000 11 C 3.772303 3.956990 5.379154 4.687240 2.971720 12 H 2.154057 5.527599 4.309396 4.976712 4.701522 13 H 1.088362 5.921019 2.492708 4.312725 5.411968 14 H 4.105610 4.960118 5.926229 5.513191 3.915282 15 O 4.759021 3.472203 6.024464 4.785239 2.449679 16 S 5.324701 2.439815 6.163221 4.443591 1.828596 17 H 4.203143 4.281589 5.825370 5.173150 3.469329 18 H 4.776141 1.771882 5.041887 3.051446 1.111926 19 O 5.319375 2.973087 6.225007 4.755242 2.664108 11 12 13 14 15 11 C 0.000000 12 H 2.673972 0.000000 13 H 4.640553 2.485861 0.000000 14 H 1.113454 2.557213 4.814682 0.000000 15 O 1.407964 3.977435 5.723964 1.983763 0.000000 16 S 2.534220 4.987030 6.370975 3.458372 1.671390 17 H 1.112375 2.996162 5.007086 1.813011 2.084681 18 H 3.441197 5.160241 5.839040 4.176532 2.648886 19 O 2.787601 4.921906 6.294612 3.803305 2.602943 16 17 18 19 16 S 0.000000 17 H 2.667541 0.000000 18 H 2.403959 4.162420 0.000000 19 O 1.463768 2.336590 3.576004 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 -2.953927 -0.824557 -0.136999 2 6 0 -1.724123 -1.443840 0.080301 3 6 0 -0.546713 -0.675464 0.203163 4 6 0 -0.628321 0.714803 0.097410 5 6 0 -1.870547 1.342659 -0.120355 6 6 0 -3.028630 0.580025 -0.234467 7 1 0 0.819386 -2.365833 0.020742 8 1 0 -3.859319 -1.421377 -0.230331 9 1 0 -1.667887 -2.528620 0.159342 10 6 0 0.762140 -1.367445 0.495041 11 6 0 0.585591 1.581357 0.171743 12 1 0 -1.922913 2.428358 -0.202587 13 1 0 -3.989961 1.061972 -0.402105 14 1 0 0.450976 2.527568 0.743007 15 8 0 1.581175 0.905046 0.902345 16 16 0 2.207077 -0.359147 0.005903 17 1 0 0.938092 1.823529 -0.855133 18 1 0 0.840862 -1.543528 1.590110 19 8 0 2.106913 -0.115164 -1.433909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2090229 0.7506743 0.6380443 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 345.7815112155 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996802 -0.078443 0.015227 0.000038 Ang= -9.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.695178469120E-01 A.U. after 19 cycles NFock= 18 Conv=0.36D-08 -V/T= 0.9980 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 0.001703765 0.005827421 0.000442053 2 6 0.001078513 0.000993201 0.000382854 3 6 0.006928068 -0.011650181 0.000550302 4 6 -0.014161541 0.006297547 -0.000535981 5 6 -0.000067230 -0.002475210 -0.000544238 6 6 0.000070503 -0.006717764 -0.000603014 7 1 -0.001867262 0.001705652 0.000048930 8 1 0.000333527 0.000194006 -0.000054164 9 1 -0.000257602 0.000597113 -0.000133868 10 6 -0.008693241 -0.007408002 -0.004190172 11 6 -0.010800490 0.015400201 0.003425456 12 1 0.000167111 -0.000761042 0.000078600 13 1 0.000331462 -0.000444565 0.000068969 14 1 -0.002499176 -0.001671039 -0.001166784 15 8 0.020329334 0.018502893 0.007323842 16 16 0.005515105 -0.026709847 -0.000834371 17 1 0.000814793 0.003788482 -0.001362047 18 1 -0.000482606 0.000534282 -0.001183890 19 8 0.001556967 0.003996851 -0.001712476 ------------------------------------------------------------------- Cartesian Forces: Max 0.026709847 RMS 0.006807639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021992433 RMS 0.004598180 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 16 14 DE= 7.80D-03 DEPred=-6.93D-03 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.01D+00 DXMaxT set to 6.50D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64013. Iteration 1 RMS(Cart)= 0.10627934 RMS(Int)= 0.11716265 Iteration 2 RMS(Cart)= 0.07312066 RMS(Int)= 0.05147509 Iteration 3 RMS(Cart)= 0.05389672 RMS(Int)= 0.00808179 Iteration 4 RMS(Cart)= 0.00422748 RMS(Int)= 0.00711339 Iteration 5 RMS(Cart)= 0.00003567 RMS(Int)= 0.00711333 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.00711333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 -0.00261 -0.00101 0.00000 -0.00271 2.63151 R2 2.66440 -0.00680 -0.00973 0.00000 -0.01237 2.65203 R3 2.05680 -0.00038 0.00063 0.00000 0.00063 2.05743 R4 2.66699 -0.00324 -0.00465 0.00000 -0.00373 2.66325 R5 2.05812 -0.00061 -0.00065 0.00000 -0.00065 2.05747 R6 2.63932 0.01337 0.00970 0.00000 0.01186 2.65118 R7 2.85162 -0.00507 -0.02867 0.00000 -0.03439 2.81723 R8 2.66227 -0.00150 -0.00304 0.00000 -0.00136 2.66091 R9 2.82198 0.01463 0.01092 0.00000 0.01599 2.83797 R10 2.62922 0.00031 0.00267 0.00000 0.00174 2.63097 R11 2.05993 -0.00077 -0.00059 0.00000 -0.00059 2.05934 R12 2.05671 -0.00049 -0.00018 0.00000 -0.00018 2.05653 R13 2.09156 -0.00156 -0.00096 0.00000 -0.00096 2.09059 R14 3.45555 0.00447 0.00888 0.00000 0.00492 3.46047 R15 2.10124 -0.00134 -0.00881 0.00000 -0.00881 2.09242 R16 2.10412 -0.00176 -0.00304 0.00000 -0.00304 2.10108 R17 2.66067 0.02199 0.02815 0.00000 0.03384 2.69450 R18 2.10208 0.00267 -0.00107 0.00000 -0.00107 2.10102 R19 3.15847 0.02170 -0.00318 0.00000 -0.00276 3.15571 R20 2.76612 0.00243 -0.00344 0.00000 -0.00344 2.76269 A1 2.09450 0.00185 0.00040 0.00000 -0.00079 2.09371 A2 2.09861 -0.00096 -0.00167 0.00000 -0.00107 2.09754 A3 2.09008 -0.00089 0.00125 0.00000 0.00185 2.09193 A4 2.10333 0.00109 -0.00156 0.00000 0.00089 2.10422 A5 2.09366 -0.00076 -0.00021 0.00000 -0.00143 2.09223 A6 2.08620 -0.00033 0.00175 0.00000 0.00053 2.08673 A7 2.07900 -0.00151 0.00568 0.00000 0.00571 2.08471 A8 2.08379 -0.00628 0.00943 0.00000 -0.00085 2.08293 A9 2.11974 0.00778 -0.01474 0.00000 -0.00421 2.11553 A10 2.10232 -0.00355 -0.01013 0.00000 -0.01495 2.08737 A11 2.12511 -0.00045 0.00948 0.00000 0.03093 2.15604 A12 2.05539 0.00397 0.00073 0.00000 -0.01564 2.03976 A13 2.09709 0.00077 0.00398 0.00000 0.00795 2.10504 A14 2.09197 -0.00049 -0.00054 0.00000 -0.00253 2.08944 A15 2.09412 -0.00028 -0.00344 0.00000 -0.00542 2.08871 A16 2.09011 0.00134 0.00160 0.00000 0.00119 2.09130 A17 2.09276 -0.00094 0.00041 0.00000 0.00061 2.09337 A18 2.10031 -0.00040 -0.00201 0.00000 -0.00181 2.09851 A19 1.95586 -0.00051 0.00455 0.00000 0.00210 1.95797 A20 1.96144 0.00191 -0.03829 0.00000 -0.03446 1.92698 A21 1.90129 -0.00221 0.02503 0.00000 0.02580 1.92710 A22 1.91973 0.00057 -0.01066 0.00000 -0.01366 1.90607 A23 1.84993 0.00072 0.00783 0.00000 0.00829 1.85823 A24 1.87006 -0.00060 0.01402 0.00000 0.01485 1.88491 A25 2.00467 0.00235 -0.04587 0.00000 -0.05494 1.94973 A26 1.89853 -0.00394 0.08484 0.00000 0.12090 2.01943 A27 1.91556 -0.00144 0.02073 0.00000 0.01303 1.92860 A28 1.80026 0.00307 0.00405 0.00000 -0.00844 1.79183 A29 1.90385 -0.00098 0.00384 0.00000 0.00635 1.91019 A30 1.93855 0.00122 -0.07179 0.00000 -0.08206 1.85649 A31 1.92816 0.00349 0.14036 0.00000 0.17903 2.10719 A32 1.54848 0.00496 0.08730 0.00000 0.10593 1.65441 A33 1.87649 -0.00040 -0.00656 0.00000 -0.00491 1.87157 A34 1.95613 -0.00534 0.00574 0.00000 0.00390 1.96003 D1 -0.00103 -0.00002 0.00567 0.00000 0.00559 0.00456 D2 3.13743 -0.00004 0.01267 0.00000 0.01325 -3.13251 D3 -3.14078 -0.00002 -0.00011 0.00000 -0.00043 -3.14121 D4 -0.00233 -0.00004 0.00689 0.00000 0.00723 0.00491 D5 0.00617 0.00008 -0.00499 0.00000 -0.00544 0.00074 D6 -3.13940 0.00001 -0.00614 0.00000 -0.00614 3.13764 D7 -3.13724 0.00008 0.00077 0.00000 0.00056 -3.13669 D8 0.00036 0.00001 -0.00038 0.00000 -0.00015 0.00021 D9 -0.00559 -0.00004 0.00147 0.00000 0.00232 -0.00328 D10 3.09759 -0.00033 0.03456 0.00000 0.03597 3.13356 D11 3.13912 -0.00002 -0.00550 0.00000 -0.00532 3.13380 D12 -0.04088 -0.00031 0.02758 0.00000 0.02833 -0.01255 D13 0.00712 0.00005 -0.00926 0.00000 -0.01036 -0.00324 D14 -3.10479 0.00086 -0.04409 0.00000 -0.04682 3.13157 D15 -3.09524 0.00067 -0.04286 0.00000 -0.04473 -3.13998 D16 0.07603 0.00148 -0.07769 0.00000 -0.08120 -0.00517 D17 0.59300 -0.00055 -0.19370 0.00000 -0.19511 0.39789 D18 2.76528 0.00129 -0.23219 0.00000 -0.23702 2.52827 D19 -1.44832 0.00026 -0.22295 0.00000 -0.22345 -1.67177 D20 -2.58792 -0.00107 -0.15998 0.00000 -0.16063 -2.74855 D21 -0.41564 0.00077 -0.19848 0.00000 -0.20253 -0.61817 D22 1.65394 -0.00026 -0.18923 0.00000 -0.18896 1.46498 D23 -0.00203 -0.00002 0.01001 0.00000 0.01059 0.00856 D24 -3.14029 0.00015 0.00993 0.00000 0.00984 -3.13045 D25 3.11104 -0.00086 0.04334 0.00000 0.04545 -3.12669 D26 -0.02721 -0.00069 0.04327 0.00000 0.04470 0.01749 D27 -2.44721 -0.00139 0.50648 0.00000 0.50252 -1.94470 D28 -0.44043 0.00120 0.53821 0.00000 0.53729 0.09686 D29 1.68375 -0.00069 0.51909 0.00000 0.52364 2.20739 D30 0.72329 -0.00048 0.47239 0.00000 0.46699 1.19028 D31 2.73007 0.00211 0.50413 0.00000 0.50176 -3.05135 D32 -1.42893 0.00023 0.48501 0.00000 0.48811 -0.94082 D33 -0.00466 -0.00004 -0.00286 0.00000 -0.00266 -0.00732 D34 3.14093 0.00003 -0.00172 0.00000 -0.00195 3.13898 D35 3.13359 -0.00021 -0.00278 0.00000 -0.00189 3.13170 D36 -0.00400 -0.00014 -0.00164 0.00000 -0.00119 -0.00519 D37 0.92085 -0.00489 0.07232 0.00000 0.07867 0.99952 D38 -1.04754 -0.00087 0.03586 0.00000 0.03763 -1.00991 D39 3.11295 -0.00371 0.04434 0.00000 0.04723 -3.12301 D40 1.14456 0.00031 0.00788 0.00000 0.00618 1.15074 D41 -1.16701 -0.00290 0.05566 0.00000 0.05801 -1.10900 D42 -3.13540 0.00112 0.01919 0.00000 0.01696 -3.11844 D43 1.25698 -0.00999 -0.70192 0.00000 -0.69757 0.55941 D44 -2.89045 -0.00750 -0.70911 0.00000 -0.70516 2.68758 D45 -0.85313 -0.00640 -0.73287 0.00000 -0.73642 -1.58956 D46 -1.41289 0.00784 0.39589 0.00000 0.38513 -1.02776 D47 0.47920 0.00889 0.42946 0.00000 0.42751 0.90671 Item Value Threshold Converged? Maximum Force 0.021992 0.000450 NO RMS Force 0.004598 0.000300 NO Maximum Displacement 0.824153 0.001800 NO RMS Displacement 0.223343 0.001200 NO Predicted change in Energy=-8.734979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589635 0.015999 0.042975 2 6 0 1.851376 -0.560767 0.163418 3 6 0 2.996850 0.246341 0.314035 4 6 0 2.858646 1.642255 0.338150 5 6 0 1.579752 2.216851 0.207790 6 6 0 0.452309 1.412474 0.065652 7 1 0 4.348033 -1.422316 0.028130 8 1 0 -0.291130 -0.613463 -0.072751 9 1 0 1.957254 -1.644053 0.137125 10 6 0 4.333201 -0.400140 0.451005 11 6 0 4.013492 2.587458 0.506357 12 1 0 1.471347 3.301173 0.215783 13 1 0 -0.533486 1.862985 -0.032204 14 1 0 3.976843 3.111334 1.486361 15 8 0 5.306826 1.987308 0.520885 16 16 0 5.619089 0.611074 -0.371939 17 1 0 4.025368 3.337623 -0.314151 18 1 0 4.607023 -0.498421 1.519366 19 8 0 5.225052 0.756911 -1.772212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392536 0.000000 3 C 2.433355 1.409333 0.000000 4 C 2.807178 2.428669 1.402946 0.000000 5 C 2.418935 2.791220 2.429479 1.408093 0.000000 6 C 1.403394 2.420874 2.810027 2.432594 1.392247 7 H 4.024242 2.644591 2.166068 3.421400 4.575936 8 H 1.088743 2.156127 3.420479 3.895920 3.404347 9 H 2.152910 1.088765 2.164636 3.413611 3.879959 10 C 3.788660 2.503590 1.490816 2.521591 3.806478 11 C 4.306962 3.834537 2.559566 1.501789 2.479835 12 H 3.405825 3.880947 3.415965 2.166006 1.089757 13 H 2.162963 3.405938 3.898294 3.419422 2.156060 14 H 4.810160 4.444336 3.246987 2.174154 2.860226 15 O 5.134817 4.308202 2.899955 2.479120 3.747239 16 S 5.081504 3.981894 2.734909 3.031106 4.385300 17 H 4.792179 4.489071 3.317905 2.158937 2.740363 18 H 4.310889 3.071819 2.144795 3.005758 4.272856 19 O 5.032986 4.106657 3.094833 3.292011 4.397732 6 7 8 9 10 6 C 0.000000 7 H 4.818102 0.000000 8 H 2.162471 4.710228 0.000000 9 H 3.407687 2.403513 2.482215 0.000000 10 C 4.300626 1.106294 4.658783 2.700179 0.000000 11 C 3.775821 4.052024 5.395464 4.719124 3.005165 12 H 2.151316 5.533704 4.302784 4.969664 4.684576 13 H 1.088269 5.884392 2.488610 4.304855 5.388865 14 H 4.162557 4.776840 5.875418 5.339746 3.678234 15 O 4.909582 3.575979 6.201090 4.955168 2.579290 16 S 5.246841 2.431113 6.043153 4.330564 1.831202 17 H 4.076419 4.783125 5.856749 5.412748 3.827675 18 H 4.798588 1.773258 5.151696 3.200678 1.107263 19 O 5.156218 2.959632 5.932484 4.482043 2.660237 11 12 13 14 15 11 C 0.000000 12 H 2.656374 0.000000 13 H 4.635722 2.479765 0.000000 14 H 1.111845 2.815656 4.920110 0.000000 15 O 1.425870 4.065738 5.867760 1.991088 0.000000 16 S 2.693592 4.978536 6.287836 3.521584 1.669929 17 H 1.111810 2.608674 4.799708 1.815325 2.040287 18 H 3.301683 5.095950 5.865871 3.664498 2.768670 19 O 3.163962 4.951333 6.116518 4.209469 2.603624 16 17 18 19 16 S 0.000000 17 H 3.158696 0.000000 18 H 2.415013 4.291309 0.000000 19 O 1.461950 3.197696 3.576632 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 -2.895627 -0.873485 -0.140264 2 6 0 -1.670994 -1.434710 0.212521 3 6 0 -0.528578 -0.623745 0.365625 4 6 0 -0.631589 0.759562 0.155607 5 6 0 -1.872210 1.317223 -0.208535 6 6 0 -2.997590 0.510142 -0.351681 7 1 0 0.801429 -2.328084 0.500396 8 1 0 -3.774285 -1.505787 -0.256520 9 1 0 -1.591570 -2.509398 0.367911 10 6 0 0.766475 -1.251830 0.754055 11 6 0 0.521827 1.709581 0.305492 12 1 0 -1.952070 2.390064 -0.382330 13 1 0 -3.953976 0.947918 -0.630976 14 1 0 0.389694 2.382061 1.180998 15 8 0 1.789069 1.108258 0.561637 16 16 0 2.162664 -0.394406 -0.063736 17 1 0 0.645259 2.320503 -0.615193 18 1 0 0.916395 -1.182348 1.848920 19 8 0 1.931707 -0.468365 -1.505431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0635655 0.7643638 0.6430313 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 344.2956472434 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 -0.023556 0.004850 -0.000403 Ang= -2.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998795 0.048076 -0.009815 -0.000513 Ang= 5.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.774789133056E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9978 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 -0.000057600 0.001815160 0.000025138 2 6 0.001114912 0.000387077 -0.000138407 3 6 0.000812116 -0.002606844 0.000174651 4 6 -0.002609197 0.000966164 0.002074832 5 6 0.000788315 -0.000551340 -0.000059339 6 6 -0.000131268 -0.002044511 -0.000201000 7 1 -0.000624038 0.000556502 0.000486733 8 1 0.000092674 -0.000020290 0.000025302 9 1 -0.000138087 0.000122048 0.000043066 10 6 -0.001104297 -0.001338987 -0.001986131 11 6 -0.000870095 0.001910594 -0.001683771 12 1 0.000001841 -0.000128010 0.000063106 13 1 0.000069637 -0.000011943 0.000003439 14 1 -0.000187494 -0.000419265 -0.000163989 15 8 0.003305132 0.005048840 0.001890595 16 16 -0.001620092 -0.004990174 -0.000583030 17 1 0.000171925 0.000565179 0.000107579 18 1 0.000012792 -0.000029724 0.000103797 19 8 0.000972824 0.000769524 -0.000182572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048840 RMS 0.001418261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004822555 RMS 0.000871618 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 17 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00694 0.01211 0.01563 0.01653 Eigenvalues --- 0.02068 0.02102 0.02105 0.02116 0.02121 Eigenvalues --- 0.02146 0.04436 0.05165 0.05919 0.06986 Eigenvalues --- 0.07164 0.09744 0.11235 0.12084 0.12450 Eigenvalues --- 0.14531 0.15978 0.16000 0.16002 0.16027 Eigenvalues --- 0.20274 0.21811 0.22001 0.22792 0.23454 Eigenvalues --- 0.24457 0.24621 0.28419 0.31706 0.32637 Eigenvalues --- 0.32900 0.33130 0.33945 0.34865 0.34904 Eigenvalues --- 0.34990 0.35013 0.35439 0.38962 0.40742 Eigenvalues --- 0.41567 0.43487 0.45248 0.45808 0.48751 Eigenvalues --- 0.50124 RFO step: Lambda=-4.71551580D-04 EMin= 2.89445192D-04 Quartic linear search produced a step of -0.19707. Iteration 1 RMS(Cart)= 0.02943983 RMS(Int)= 0.00077024 Iteration 2 RMS(Cart)= 0.00053516 RMS(Int)= 0.00062356 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00062356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63151 -0.00025 0.00022 0.00117 0.00124 2.63275 R2 2.65203 -0.00189 -0.00056 -0.00284 -0.00362 2.64841 R3 2.05743 -0.00007 0.00007 0.00006 0.00013 2.05755 R4 2.66325 -0.00122 -0.00070 -0.00058 -0.00122 2.66204 R5 2.05747 -0.00014 -0.00007 0.00018 0.00011 2.05758 R6 2.65118 0.00210 0.00065 0.00242 0.00320 2.65438 R7 2.81723 -0.00182 -0.00205 -0.00228 -0.00494 2.81229 R8 2.66091 -0.00081 -0.00067 -0.00049 -0.00101 2.65990 R9 2.83797 0.00261 0.00021 0.00466 0.00538 2.84334 R10 2.63097 0.00033 0.00048 0.00159 0.00200 2.63297 R11 2.05934 -0.00013 -0.00007 0.00020 0.00014 2.05948 R12 2.05653 -0.00007 -0.00002 0.00032 0.00030 2.05683 R13 2.09059 -0.00071 -0.00011 -0.00157 -0.00167 2.08892 R14 3.46047 0.00015 0.00176 -0.01112 -0.00984 3.45063 R15 2.09242 0.00011 -0.00098 0.00453 0.00356 2.09598 R16 2.10108 -0.00034 -0.00034 -0.00007 -0.00041 2.10068 R17 2.69450 0.00261 0.00200 0.00107 0.00370 2.69820 R18 2.10102 0.00030 -0.00012 -0.00021 -0.00032 2.10069 R19 3.15571 0.00482 -0.00044 0.01879 0.01852 3.17423 R20 2.76269 -0.00001 -0.00038 0.00007 -0.00031 2.76238 A1 2.09371 0.00022 0.00028 -0.00085 -0.00069 2.09302 A2 2.09754 -0.00018 -0.00030 -0.00069 -0.00094 2.09661 A3 2.09193 -0.00004 0.00002 0.00155 0.00163 2.09356 A4 2.10422 0.00015 -0.00065 0.00168 0.00120 2.10542 A5 2.09223 -0.00020 0.00022 -0.00253 -0.00240 2.08983 A6 2.08673 0.00005 0.00043 0.00086 0.00120 2.08793 A7 2.08471 0.00001 0.00062 -0.00033 0.00038 2.08509 A8 2.08293 -0.00102 0.00307 -0.01044 -0.00812 2.07481 A9 2.11553 0.00101 -0.00371 0.01074 0.00771 2.12324 A10 2.08737 -0.00086 -0.00017 -0.00238 -0.00303 2.08433 A11 2.15604 0.00057 -0.00318 0.00697 0.00554 2.16158 A12 2.03976 0.00029 0.00331 -0.00444 -0.00259 2.03717 A13 2.10504 0.00026 -0.00034 0.00235 0.00236 2.10740 A14 2.08944 -0.00013 0.00033 -0.00097 -0.00082 2.08862 A15 2.08871 -0.00013 0.00001 -0.00138 -0.00154 2.08716 A16 2.09130 0.00022 0.00026 -0.00044 -0.00021 2.09109 A17 2.09337 -0.00009 0.00000 0.00116 0.00118 2.09455 A18 2.09851 -0.00013 -0.00026 -0.00072 -0.00097 2.09753 A19 1.95797 -0.00034 0.00099 -0.00685 -0.00606 1.95191 A20 1.92698 -0.00027 -0.00500 0.01863 0.01371 1.94069 A21 1.92710 0.00004 0.00262 -0.00680 -0.00407 1.92303 A22 1.90607 0.00087 -0.00059 0.00564 0.00494 1.91101 A23 1.85823 -0.00005 0.00078 -0.00531 -0.00453 1.85369 A24 1.88491 -0.00022 0.00139 -0.00618 -0.00472 1.88019 A25 1.94973 -0.00022 -0.00330 0.00192 -0.00224 1.94749 A26 2.01943 -0.00048 0.00229 -0.00425 0.00130 2.02073 A27 1.92860 0.00048 0.00381 -0.00063 0.00253 1.93113 A28 1.79183 -0.00032 0.00291 -0.00670 -0.00485 1.78698 A29 1.91019 -0.00011 -0.00007 -0.00028 -0.00015 1.91004 A30 1.85649 0.00062 -0.00593 0.01005 0.00309 1.85958 A31 2.10719 -0.00205 0.00793 -0.01430 -0.00284 2.10434 A32 1.65441 0.00177 0.00600 0.01130 0.01876 1.67317 A33 1.87157 0.00105 -0.00105 0.01020 0.00932 1.88090 A34 1.96003 -0.00094 0.00100 -0.01402 -0.01332 1.94671 D1 0.00456 0.00009 0.00064 -0.00219 -0.00156 0.00300 D2 -3.13251 0.00010 0.00129 -0.00451 -0.00320 -3.13571 D3 -3.14121 0.00002 0.00005 0.00007 0.00010 -3.14111 D4 0.00491 0.00003 0.00070 -0.00225 -0.00154 0.00337 D5 0.00074 -0.00005 -0.00046 0.00226 0.00178 0.00252 D6 3.13764 -0.00008 -0.00068 0.00223 0.00156 3.13920 D7 -3.13669 0.00003 0.00013 0.00001 0.00013 -3.13656 D8 0.00021 -0.00001 -0.00009 -0.00002 -0.00010 0.00012 D9 -0.00328 -0.00002 0.00000 -0.00074 -0.00071 -0.00399 D10 3.13356 0.00028 0.00355 -0.00858 -0.00498 3.12858 D11 3.13380 -0.00003 -0.00065 0.00156 0.00092 3.13472 D12 -0.01255 0.00027 0.00291 -0.00628 -0.00335 -0.01590 D13 -0.00324 -0.00009 -0.00081 0.00358 0.00274 -0.00050 D14 3.13157 0.00044 -0.00435 0.03010 0.02562 -3.12600 D15 -3.13998 -0.00039 -0.00438 0.01163 0.00717 -3.13281 D16 -0.00517 0.00014 -0.00792 0.03815 0.03005 0.02487 D17 0.39789 -0.00027 -0.02118 0.03722 0.01601 0.41390 D18 2.52827 0.00041 -0.02477 0.05300 0.02797 2.55624 D19 -1.67177 -0.00001 -0.02460 0.05285 0.02822 -1.64355 D20 -2.74855 0.00003 -0.01760 0.02920 0.01163 -2.73692 D21 -0.61817 0.00071 -0.02119 0.04499 0.02359 -0.59458 D22 1.46498 0.00029 -0.02102 0.04484 0.02384 1.48882 D23 0.00856 0.00014 0.00099 -0.00353 -0.00254 0.00603 D24 -3.13045 0.00014 0.00112 -0.00377 -0.00268 -3.13313 D25 -3.12669 -0.00037 0.00439 -0.02836 -0.02384 3.13266 D26 0.01749 -0.00036 0.00451 -0.02859 -0.02398 -0.00649 D27 -1.94470 -0.00043 0.05689 -0.11053 -0.05397 -1.99866 D28 0.09686 -0.00133 0.05981 -0.12081 -0.06106 0.03580 D29 2.20739 -0.00048 0.05661 -0.11106 -0.05400 2.15339 D30 1.19028 0.00009 0.05340 -0.08467 -0.03166 1.15862 D31 -3.05135 -0.00082 0.05632 -0.09495 -0.03875 -3.09011 D32 -0.94082 0.00004 0.05312 -0.08520 -0.03170 -0.97252 D33 -0.00732 -0.00007 -0.00036 0.00060 0.00026 -0.00706 D34 3.13898 -0.00004 -0.00015 0.00062 0.00048 3.13946 D35 3.13170 -0.00007 -0.00048 0.00083 0.00040 3.13210 D36 -0.00519 -0.00004 -0.00027 0.00086 0.00062 -0.00457 D37 0.99952 -0.00020 0.00676 -0.05072 -0.04345 0.95607 D38 -1.00991 -0.00012 0.00362 -0.04241 -0.03876 -1.04867 D39 -3.12301 -0.00022 0.00434 -0.04305 -0.03839 3.12179 D40 1.15074 -0.00014 0.00121 -0.03474 -0.03370 1.11704 D41 -1.10900 0.00006 0.00570 -0.04970 -0.04371 -1.15271 D42 -3.11844 0.00014 0.00257 -0.04139 -0.03902 3.12573 D43 0.55941 -0.00007 -0.07862 0.10298 0.02480 0.58421 D44 2.68758 -0.00083 -0.07934 0.09823 0.01933 2.70691 D45 -1.58956 -0.00085 -0.08049 0.09892 0.01826 -1.57130 D46 -1.02776 0.00032 0.04598 -0.02413 0.02108 -1.00668 D47 0.90671 0.00208 0.04796 -0.01095 0.03677 0.94348 Item Value Threshold Converged? Maximum Force 0.004823 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.156666 0.001800 NO RMS Displacement 0.029417 0.001200 NO Predicted change in Energy=-2.631823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586361 0.015553 0.047434 2 6 0 1.850784 -0.559043 0.157250 3 6 0 2.995251 0.248142 0.309085 4 6 0 2.855566 1.645362 0.344739 5 6 0 1.573940 2.215373 0.227490 6 6 0 0.446380 1.409538 0.084173 7 1 0 4.329643 -1.419648 -0.004466 8 1 0 -0.292735 -0.616186 -0.069201 9 1 0 1.956679 -1.642158 0.122810 10 6 0 4.324916 -0.407368 0.439603 11 6 0 4.010421 2.599825 0.483416 12 1 0 1.461778 3.299245 0.246671 13 1 0 -0.540532 1.860036 -0.003738 14 1 0 3.966532 3.158011 1.443742 15 8 0 5.306514 2.003029 0.535005 16 16 0 5.637037 0.602106 -0.330824 17 1 0 4.027151 3.320420 -0.362871 18 1 0 4.583836 -0.537719 1.510197 19 8 0 5.307956 0.756105 -1.746737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393193 0.000000 3 C 2.434196 1.408689 0.000000 4 C 2.809619 2.429843 1.404638 0.000000 5 C 2.418045 2.789079 2.428329 1.407560 0.000000 6 C 1.401477 2.419298 2.810013 2.434684 1.393306 7 H 4.009322 2.628980 2.158805 3.418937 4.567393 8 H 1.088810 2.156205 3.420675 3.898428 3.404442 9 H 2.152082 1.088824 2.164847 3.415411 3.877885 10 C 3.782784 2.494806 1.488199 2.526201 3.806788 11 C 4.311928 3.840424 2.567367 1.504633 2.479867 12 H 3.404215 3.878880 3.415357 2.165084 1.089829 13 H 2.162087 3.405327 3.898438 3.420672 2.156553 14 H 4.821854 4.466312 3.270806 2.174893 2.844702 15 O 5.144670 4.318447 2.910774 2.484205 3.751235 16 S 5.098672 3.990263 2.741133 3.046531 4.407165 17 H 4.788479 4.478541 3.309869 2.163132 2.754614 18 H 4.292504 3.049671 2.140992 3.018452 4.276018 19 O 5.104991 4.160147 3.135767 3.343541 4.468771 6 7 8 9 10 6 C 0.000000 7 H 4.805402 0.000000 8 H 2.161799 4.692135 0.000000 9 H 3.405194 2.386770 2.479789 0.000000 10 C 4.297735 1.105409 4.650289 2.689537 0.000000 11 C 3.778699 4.061538 5.400487 4.726765 3.023911 12 H 2.151379 5.527718 4.302173 4.967668 4.687618 13 H 1.088426 5.871536 2.489450 4.303189 5.386117 14 H 4.158973 4.814988 5.888541 5.368984 3.721379 15 O 4.916949 3.600003 6.211034 4.967765 2.604353 16 S 5.269449 2.429666 6.059281 4.334460 1.825995 17 H 4.083287 4.763213 5.851882 5.399066 3.824792 18 H 4.789979 1.771049 5.126559 3.169634 1.109145 19 O 5.235851 2.954066 6.005419 4.525255 2.664606 11 12 13 14 15 11 C 0.000000 12 H 2.653453 0.000000 13 H 4.636353 2.478563 0.000000 14 H 1.111630 2.779698 4.908519 0.000000 15 O 1.427825 4.067592 5.873554 1.988803 0.000000 16 S 2.701804 5.004083 6.312823 3.531617 1.679729 17 H 1.111639 2.636878 4.808889 1.814911 2.044131 18 H 3.350711 5.105491 5.856652 3.747519 2.815788 19 O 3.171196 5.023378 6.201735 4.212805 2.600225 16 17 18 19 16 S 0.000000 17 H 3.159429 0.000000 18 H 2.407860 4.324757 0.000000 19 O 1.461787 3.182964 3.578540 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 -2.904931 -0.878522 -0.146491 2 6 0 -1.675264 -1.438413 0.193257 3 6 0 -0.534964 -0.625951 0.348258 4 6 0 -0.642838 0.760811 0.152647 5 6 0 -1.888884 1.315144 -0.195648 6 6 0 -3.013300 0.505215 -0.340574 7 1 0 0.783967 -2.332066 0.448406 8 1 0 -3.781118 -1.514173 -0.263756 9 1 0 -1.593258 -2.514460 0.337946 10 6 0 0.755201 -1.263033 0.728175 11 6 0 0.512919 1.716632 0.273277 12 1 0 -1.975402 2.389613 -0.356143 13 1 0 -3.972788 0.943868 -0.608221 14 1 0 0.376570 2.417691 1.125127 15 8 0 1.779964 1.125521 0.562882 16 16 0 2.169560 -0.395427 -0.034129 17 1 0 0.641527 2.296696 -0.666258 18 1 0 0.890262 -1.227211 1.828483 19 8 0 2.003743 -0.461074 -1.484997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0703912 0.7581186 0.6354670 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 343.7981610916 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000440 0.002793 -0.001270 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.777981983780E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9977 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 0.000097331 0.000796387 0.000114488 2 6 0.000273205 0.000443465 0.000070371 3 6 -0.000461737 -0.000408709 0.000114764 4 6 -0.001198054 0.000767121 0.000269201 5 6 0.000611882 -0.000417279 0.000127559 6 6 0.000119678 -0.000740401 -0.000031386 7 1 0.000087146 -0.000117575 -0.000187390 8 1 0.000069687 0.000002491 -0.000036767 9 1 -0.000050624 0.000105618 -0.000017929 10 6 -0.000073457 -0.000568436 0.000087487 11 6 -0.000161228 -0.000535183 -0.000844066 12 1 -0.000029334 -0.000092739 0.000003756 13 1 0.000109599 -0.000002009 0.000012411 14 1 -0.000270560 -0.000177929 -0.000105130 15 8 0.001133537 0.001444199 0.000647270 16 16 -0.000401159 -0.000787627 -0.000164208 17 1 -0.000008378 0.000043842 0.000027846 18 1 -0.000032796 -0.000010627 -0.000140235 19 8 0.000185261 0.000255390 0.000051959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444199 RMS 0.000436295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032180 RMS 0.000260976 Search for a local minimum. Step number 18 out of a maximum of 111 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 17 18 DE= -3.19D-04 DEPred=-2.63D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.0939D+00 5.4725D-01 Trust test= 1.21D+00 RLast= 1.82D-01 DXMaxT set to 6.50D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00660 0.01261 0.01559 0.01659 Eigenvalues --- 0.02069 0.02102 0.02105 0.02117 0.02121 Eigenvalues --- 0.02147 0.04408 0.05034 0.05513 0.06862 Eigenvalues --- 0.07172 0.09918 0.11384 0.12120 0.12494 Eigenvalues --- 0.13973 0.15978 0.16000 0.16003 0.16028 Eigenvalues --- 0.20231 0.21742 0.22004 0.22899 0.23516 Eigenvalues --- 0.24083 0.24732 0.28315 0.31721 0.32644 Eigenvalues --- 0.32903 0.33210 0.34079 0.34885 0.34909 Eigenvalues --- 0.35006 0.35033 0.36553 0.38985 0.39559 Eigenvalues --- 0.41656 0.43486 0.45386 0.45807 0.48782 Eigenvalues --- 0.49923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-2.19461782D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34364 -0.34364 Iteration 1 RMS(Cart)= 0.10007776 RMS(Int)= 0.04097513 Iteration 2 RMS(Cart)= 0.05164043 RMS(Int)= 0.00460939 Iteration 3 RMS(Cart)= 0.00245641 RMS(Int)= 0.00409264 Iteration 4 RMS(Cart)= 0.00000774 RMS(Int)= 0.00409263 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00409263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 -0.00024 0.00043 -0.00085 0.00068 2.63344 R2 2.64841 -0.00090 -0.00124 0.00040 0.00089 2.64930 R3 2.05755 -0.00005 0.00004 -0.00040 -0.00036 2.05719 R4 2.66204 -0.00063 -0.00042 0.00180 0.00077 2.66280 R5 2.05758 -0.00011 0.00004 0.00015 0.00018 2.05776 R6 2.65438 0.00021 0.00110 -0.00354 -0.00459 2.64979 R7 2.81229 0.00023 -0.00170 0.00715 0.00871 2.82100 R8 2.65990 -0.00085 -0.00035 0.00072 -0.00073 2.65917 R9 2.84334 0.00005 0.00185 0.00152 -0.00024 2.84310 R10 2.63297 -0.00023 0.00069 -0.00156 -0.00025 2.63272 R11 2.05948 -0.00009 0.00005 0.00008 0.00013 2.05961 R12 2.05683 -0.00010 0.00010 -0.00009 0.00001 2.05684 R13 2.08892 0.00018 -0.00058 0.00162 0.00104 2.08996 R14 3.45063 0.00033 -0.00338 -0.01295 -0.01315 3.43749 R15 2.09598 -0.00014 0.00122 0.00531 0.00653 2.10251 R16 2.10068 -0.00017 -0.00014 0.00011 -0.00003 2.10064 R17 2.69820 0.00050 0.00127 -0.00967 -0.01174 2.68646 R18 2.10069 0.00001 -0.00011 0.00144 0.00133 2.10202 R19 3.17423 0.00086 0.00636 0.02248 0.02889 3.20312 R20 2.76238 -0.00007 -0.00011 0.00309 0.00299 2.76537 A1 2.09302 0.00007 -0.00024 -0.00088 -0.00040 2.09263 A2 2.09661 -0.00007 -0.00032 0.00043 -0.00026 2.09635 A3 2.09356 0.00000 0.00056 0.00046 0.00065 2.09421 A4 2.10542 0.00006 0.00041 0.00256 0.00128 2.10669 A5 2.08983 -0.00007 -0.00082 -0.00195 -0.00193 2.08791 A6 2.08793 0.00001 0.00041 -0.00060 0.00065 2.08859 A7 2.08509 -0.00020 0.00013 -0.00303 -0.00275 2.08235 A8 2.07481 0.00005 -0.00279 -0.01467 -0.01048 2.06433 A9 2.12324 0.00015 0.00265 0.01754 0.01281 2.13606 A10 2.08433 0.00001 -0.00104 0.00161 0.00377 2.08810 A11 2.16158 -0.00001 0.00190 0.00637 -0.00636 2.15522 A12 2.03717 0.00000 -0.00089 -0.00837 0.00147 2.03864 A13 2.10740 0.00005 0.00081 0.00099 -0.00086 2.10654 A14 2.08862 0.00001 -0.00028 -0.00111 -0.00006 2.08856 A15 2.08716 -0.00007 -0.00053 0.00012 0.00092 2.08808 A16 2.09109 0.00001 -0.00007 -0.00122 -0.00106 2.09003 A17 2.09455 0.00004 0.00040 0.00060 0.00089 2.09544 A18 2.09753 -0.00005 -0.00033 0.00062 0.00017 2.09770 A19 1.95191 0.00008 -0.00208 -0.00885 -0.00978 1.94213 A20 1.94069 -0.00023 0.00471 0.03508 0.03517 1.97586 A21 1.92303 0.00012 -0.00140 -0.01500 -0.01539 1.90764 A22 1.91101 0.00014 0.00170 -0.00006 0.00393 1.91494 A23 1.85369 0.00000 -0.00156 -0.00442 -0.00662 1.84707 A24 1.88019 -0.00009 -0.00162 -0.00873 -0.00988 1.87031 A25 1.94749 -0.00044 -0.00077 0.01229 0.01782 1.96531 A26 2.02073 0.00058 0.00045 -0.02322 -0.04388 1.97685 A27 1.93113 -0.00007 0.00087 -0.01172 -0.00748 1.92365 A28 1.78698 -0.00017 -0.00167 -0.00949 -0.00419 1.78279 A29 1.91004 0.00009 -0.00005 -0.00102 -0.00234 1.90770 A30 1.85958 0.00002 0.00106 0.03499 0.04240 1.90198 A31 2.10434 -0.00103 -0.00098 -0.06260 -0.08075 2.02360 A32 1.67317 0.00057 0.00645 -0.01166 -0.01507 1.65810 A33 1.88090 0.00020 0.00320 0.00985 0.01125 1.89215 A34 1.94671 -0.00028 -0.00458 -0.02591 -0.02817 1.91854 D1 0.00300 0.00004 -0.00054 -0.00421 -0.00462 -0.00162 D2 -3.13571 0.00005 -0.00110 -0.00673 -0.00793 3.13955 D3 -3.14111 -0.00001 0.00004 -0.00152 -0.00135 3.14073 D4 0.00337 0.00000 -0.00053 -0.00405 -0.00465 -0.00128 D5 0.00252 0.00000 0.00061 0.00377 0.00454 0.00706 D6 3.13920 -0.00003 0.00054 0.00431 0.00479 -3.13920 D7 -3.13656 0.00005 0.00004 0.00109 0.00127 -3.13529 D8 0.00012 0.00002 -0.00003 0.00162 0.00152 0.00163 D9 -0.00399 -0.00006 -0.00025 -0.00114 -0.00178 -0.00577 D10 3.12858 0.00009 -0.00171 -0.02224 -0.02416 3.10442 D11 3.13472 -0.00006 0.00031 0.00138 0.00152 3.13624 D12 -0.01590 0.00008 -0.00115 -0.01972 -0.02086 -0.03676 D13 -0.00050 0.00003 0.00094 0.00684 0.00817 0.00768 D14 -3.12600 0.00015 0.00880 0.03741 0.04701 -3.07899 D15 -3.13281 -0.00012 0.00246 0.02872 0.03165 -3.10116 D16 0.02487 0.00000 0.01033 0.05929 0.07049 0.09536 D17 0.41390 0.00015 0.00550 0.13477 0.14137 0.55527 D18 2.55624 0.00022 0.00961 0.15379 0.16531 2.72155 D19 -1.64355 0.00003 0.00970 0.15556 0.16514 -1.47840 D20 -2.73692 0.00030 0.00400 0.11308 0.11816 -2.61876 D21 -0.59458 0.00036 0.00811 0.13210 0.14211 -0.45248 D22 1.48882 0.00017 0.00819 0.13386 0.14194 1.63076 D23 0.00603 0.00002 -0.00087 -0.00733 -0.00833 -0.00231 D24 -3.13313 0.00002 -0.00092 -0.00753 -0.00835 -3.14148 D25 3.13266 -0.00009 -0.00819 -0.03563 -0.04470 3.08796 D26 -0.00649 -0.00009 -0.00824 -0.03582 -0.04471 -0.05121 D27 -1.99866 -0.00029 -0.01854 -0.30659 -0.32306 -2.32172 D28 0.03580 -0.00044 -0.02098 -0.32578 -0.34544 -0.30964 D29 2.15339 -0.00005 -0.01856 -0.30557 -0.32711 1.82627 D30 1.15862 -0.00017 -0.01088 -0.27686 -0.28526 0.87336 D31 -3.09011 -0.00033 -0.01332 -0.29605 -0.30765 2.88543 D32 -0.97252 0.00007 -0.01089 -0.27584 -0.28932 -1.26183 D33 -0.00706 -0.00003 0.00009 0.00202 0.00195 -0.00511 D34 3.13946 0.00000 0.00016 0.00149 0.00170 3.14115 D35 3.13210 -0.00004 0.00014 0.00221 0.00196 3.13406 D36 -0.00457 -0.00001 0.00021 0.00168 0.00171 -0.00286 D37 0.95607 0.00001 -0.01493 -0.08271 -0.09940 0.85667 D38 -1.04867 0.00004 -0.01332 -0.05257 -0.06573 -1.11440 D39 3.12179 0.00005 -0.01319 -0.06984 -0.08407 3.03772 D40 1.11704 0.00007 -0.01158 -0.03971 -0.05040 1.06665 D41 -1.15271 0.00007 -0.01502 -0.07981 -0.09517 -1.24789 D42 3.12573 0.00009 -0.01341 -0.04967 -0.06150 3.06423 D43 0.58421 0.00010 0.00852 0.36749 0.37049 0.95470 D44 2.70691 -0.00025 0.00664 0.36319 0.36602 3.07293 D45 -1.57130 -0.00022 0.00627 0.37127 0.37807 -1.19322 D46 -1.00668 0.00010 0.00724 -0.17067 -0.15579 -1.16248 D47 0.94348 0.00050 0.01264 -0.17213 -0.15727 0.78622 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.514103 0.001800 NO RMS Displacement 0.144138 0.001200 NO Predicted change in Energy=-1.653488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568718 0.016095 0.091910 2 6 0 1.837534 -0.557452 0.147977 3 6 0 2.986612 0.248565 0.272487 4 6 0 2.844227 1.642210 0.333068 5 6 0 1.559411 2.213502 0.278218 6 6 0 0.427843 1.409206 0.161624 7 1 0 4.329351 -1.373499 -0.191985 8 1 0 -0.312449 -0.615742 -0.005154 9 1 0 1.941718 -1.640100 0.095367 10 6 0 4.314909 -0.424750 0.376182 11 6 0 4.008189 2.593941 0.387264 12 1 0 1.448245 3.296698 0.325162 13 1 0 -0.562066 1.859831 0.120324 14 1 0 3.887513 3.372270 1.171690 15 8 0 5.226619 1.969651 0.770250 16 16 0 5.697204 0.630823 -0.156668 17 1 0 4.148731 3.085970 -0.600391 18 1 0 4.504280 -0.703140 1.436615 19 8 0 5.530888 0.926544 -1.580162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393554 0.000000 3 C 2.435747 1.409094 0.000000 4 C 2.807196 2.426149 1.402209 0.000000 5 C 2.417598 2.787920 2.428562 1.407173 0.000000 6 C 1.401950 2.419744 2.811882 2.433639 1.393173 7 H 4.019195 2.643986 2.156334 3.402319 4.556340 8 H 1.088620 2.156217 3.421683 3.895811 3.404229 9 H 2.151307 1.088921 2.165694 3.412416 3.876834 10 C 3.782737 2.491400 1.492809 2.537142 3.816116 11 C 4.308421 3.834095 2.560778 1.504506 2.480553 12 H 3.404457 3.877810 3.414742 2.164754 1.089897 13 H 2.163063 3.406186 3.900314 3.419861 2.156543 14 H 4.841925 4.548969 3.373088 2.187428 2.749745 15 O 5.096329 4.273099 2.868369 2.444205 3.708096 16 S 5.171175 4.049921 2.770849 3.066305 4.451442 17 H 4.766540 4.379064 3.187994 2.158129 2.870145 18 H 4.220685 2.965358 2.136411 3.078028 4.303596 19 O 5.314873 4.339306 3.219520 3.375022 4.569734 6 7 8 9 10 6 C 0.000000 7 H 4.805233 0.000000 8 H 2.162466 4.706954 0.000000 9 H 3.405067 2.419595 2.478040 0.000000 10 C 4.303338 1.105960 4.646971 2.681039 0.000000 11 C 3.778014 4.022345 5.396663 4.720447 3.034254 12 H 2.151881 5.511711 4.303061 4.966719 4.697823 13 H 1.088434 5.871791 2.491288 4.303380 5.391629 14 H 4.104043 4.957535 5.910066 5.483470 3.902930 15 O 4.869577 3.592721 6.161719 4.927104 2.592232 16 S 5.336044 2.426845 6.139447 4.395940 1.819039 17 H 4.151772 4.481772 5.827443 5.262197 3.647803 18 H 4.764971 1.769837 5.028640 3.040324 1.112601 19 O 5.413673 2.942945 6.245309 4.719874 2.670559 11 12 13 14 15 11 C 0.000000 12 H 2.655379 0.000000 13 H 4.636530 2.479495 0.000000 14 H 1.111613 2.583090 4.815766 0.000000 15 O 1.421615 4.029302 5.826092 1.980328 0.000000 16 S 2.646218 5.039118 6.384798 3.543311 1.695019 17 H 1.112343 2.862460 4.920818 1.813967 2.070427 18 H 3.495424 5.154938 5.828319 4.130321 2.847741 19 O 2.994927 5.090762 6.394276 4.031742 2.589419 16 17 18 19 16 S 0.000000 17 H 2.936394 0.000000 18 H 2.396054 4.316614 0.000000 19 O 1.463369 2.744709 3.579209 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 -2.949825 -0.855570 -0.140929 2 6 0 -1.712419 -1.444618 0.111744 3 6 0 -0.553164 -0.654639 0.244434 4 6 0 -0.652621 0.737818 0.112677 5 6 0 -1.906138 1.325140 -0.140075 6 6 0 -3.048659 0.537514 -0.263455 7 1 0 0.770810 -2.352406 0.124197 8 1 0 -3.839119 -1.475194 -0.242494 9 1 0 -1.641028 -2.526925 0.207994 10 6 0 0.735503 -1.337686 0.562655 11 6 0 0.533082 1.662759 0.158854 12 1 0 -1.983924 2.407406 -0.242670 13 1 0 -4.014184 1.000523 -0.458578 14 1 0 0.365831 2.539027 0.822076 15 8 0 1.687793 1.067070 0.735730 16 16 0 2.197348 -0.391013 0.037562 17 1 0 0.782937 2.018843 -0.864905 18 1 0 0.814380 -1.479761 1.663324 19 8 0 2.176230 -0.279521 -1.421400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1511411 0.7427443 0.6227728 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 343.7640731813 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.022427 0.007584 -0.000560 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.775839716434E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9977 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 0.000466154 0.001163912 0.000192652 2 6 -0.000210824 0.000192307 0.000359703 3 6 0.001072666 -0.002630901 0.000682599 4 6 -0.003223346 0.003062905 -0.001458670 5 6 0.000073128 -0.000582348 0.000070135 6 6 -0.000018878 -0.001189646 -0.000089935 7 1 0.000235545 0.000023222 -0.000797039 8 1 0.000040396 0.000040509 -0.000078598 9 1 -0.000001122 0.000184136 -0.000079938 10 6 -0.002059073 -0.001875906 0.000660185 11 6 -0.002384768 0.001641208 0.001668071 12 1 -0.000036756 -0.000187801 -0.000058441 13 1 0.000125276 -0.000109667 0.000046247 14 1 -0.000802806 -0.000275926 -0.000332940 15 8 0.005437699 0.001188895 -0.001702291 16 16 0.001214355 -0.001662228 0.001845886 17 1 0.000517585 0.000177422 0.000125878 18 1 -0.000187147 0.000270523 -0.000777909 19 8 -0.000258085 0.000569383 -0.000275596 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437699 RMS 0.001311559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004332873 RMS 0.000751326 Search for a local minimum. Step number 19 out of a maximum of 111 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 18 19 DE= 2.14D-04 DEPred=-1.65D-04 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.12D+00 DXMaxT set to 3.25D-01 ITU= -1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00781 0.01290 0.01549 0.01666 Eigenvalues --- 0.02069 0.02103 0.02105 0.02117 0.02121 Eigenvalues --- 0.02147 0.04410 0.04817 0.05617 0.06755 Eigenvalues --- 0.07220 0.10201 0.11548 0.11692 0.12256 Eigenvalues --- 0.13783 0.15962 0.16000 0.16003 0.16024 Eigenvalues --- 0.19214 0.21238 0.22002 0.22802 0.23539 Eigenvalues --- 0.24169 0.24715 0.28343 0.31720 0.32684 Eigenvalues --- 0.32905 0.33207 0.34001 0.34884 0.34909 Eigenvalues --- 0.35004 0.35030 0.36567 0.38968 0.40192 Eigenvalues --- 0.41665 0.43698 0.45732 0.45840 0.48813 Eigenvalues --- 0.49911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.51474232D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.19655 1.18591 -0.38247 Iteration 1 RMS(Cart)= 0.08327736 RMS(Int)= 0.01432547 Iteration 2 RMS(Cart)= 0.01692606 RMS(Int)= 0.00080546 Iteration 3 RMS(Cart)= 0.00028784 RMS(Int)= 0.00076291 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00076291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63344 -0.00051 -0.00007 -0.00121 -0.00150 2.63194 R2 2.64930 -0.00125 -0.00210 -0.00063 -0.00306 2.64624 R3 2.05719 -0.00005 0.00034 -0.00017 0.00017 2.05736 R4 2.66280 -0.00048 -0.00108 -0.00014 -0.00110 2.66170 R5 2.05776 -0.00018 -0.00011 -0.00029 -0.00040 2.05736 R6 2.64979 0.00292 0.00491 -0.00120 0.00412 2.65391 R7 2.82100 -0.00014 -0.00889 0.00241 -0.00705 2.81395 R8 2.65917 -0.00044 0.00020 -0.00114 -0.00072 2.65845 R9 2.84310 0.00206 0.00225 -0.00152 0.00137 2.84447 R10 2.63272 -0.00004 0.00097 -0.00149 -0.00064 2.63208 R11 2.05961 -0.00019 -0.00005 -0.00029 -0.00034 2.05926 R12 2.05684 -0.00016 0.00010 -0.00038 -0.00028 2.05656 R13 2.08996 0.00039 -0.00148 0.00226 0.00079 2.09075 R14 3.43749 0.00165 0.00680 0.00146 0.00766 3.44515 R15 2.10251 -0.00084 -0.00389 -0.00104 -0.00493 2.09758 R16 2.10064 -0.00034 -0.00013 -0.00041 -0.00054 2.10010 R17 2.68646 0.00433 0.01084 0.00003 0.01146 2.69792 R18 2.10202 0.00003 -0.00119 0.00011 -0.00109 2.10094 R19 3.20312 0.00092 -0.01613 0.00132 -0.01479 3.18833 R20 2.76537 0.00041 -0.00252 0.00051 -0.00201 2.76336 A1 2.09263 0.00048 0.00005 0.00037 0.00028 2.09290 A2 2.09635 -0.00023 -0.00015 -0.00002 -0.00011 2.09624 A3 2.09421 -0.00025 0.00010 -0.00034 -0.00017 2.09404 A4 2.10669 0.00016 -0.00057 0.00019 -0.00006 2.10663 A5 2.08791 -0.00007 0.00063 0.00012 0.00059 2.08850 A6 2.08859 -0.00009 -0.00006 -0.00031 -0.00054 2.08805 A7 2.08235 -0.00051 0.00235 -0.00130 0.00106 2.08340 A8 2.06433 -0.00057 0.00532 0.00038 0.00438 2.06871 A9 2.13606 0.00109 -0.00735 0.00090 -0.00510 2.13096 A10 2.08810 -0.00046 -0.00419 0.00137 -0.00346 2.08464 A11 2.15522 -0.00091 0.00722 -0.00132 0.00840 2.16362 A12 2.03864 0.00137 -0.00217 0.00037 -0.00393 2.03471 A13 2.10654 0.00006 0.00159 -0.00043 0.00169 2.10822 A14 2.08856 0.00003 -0.00026 0.00029 -0.00023 2.08833 A15 2.08808 -0.00009 -0.00133 0.00014 -0.00145 2.08663 A16 2.09003 0.00028 0.00077 -0.00023 0.00051 2.09054 A17 2.09544 -0.00019 -0.00027 0.00008 -0.00017 2.09527 A18 2.09770 -0.00009 -0.00051 0.00014 -0.00034 2.09736 A19 1.94213 0.00011 0.00554 0.00038 0.00556 1.94769 A20 1.97586 0.00007 -0.02301 0.00311 -0.01881 1.95705 A21 1.90764 -0.00005 0.01080 0.00025 0.01073 1.91837 A22 1.91494 -0.00017 -0.00127 -0.00603 -0.00776 1.90719 A23 1.84707 0.00025 0.00359 0.00171 0.00543 1.85250 A24 1.87031 -0.00021 0.00614 0.00055 0.00649 1.87679 A25 1.96531 -0.00026 -0.01517 -0.00335 -0.01959 1.94572 A26 1.97685 0.00039 0.03576 0.00316 0.04294 2.01979 A27 1.92365 -0.00011 0.00698 -0.00192 0.00421 1.92786 A28 1.78279 0.00066 0.00151 0.00275 0.00322 1.78602 A29 1.90770 0.00001 0.00182 -0.00039 0.00170 1.90940 A30 1.90198 -0.00067 -0.03288 0.00005 -0.03427 1.86771 A31 2.02360 -0.00017 0.06379 -0.00660 0.06025 2.08385 A32 1.65810 0.00105 0.01929 0.00433 0.02544 1.68354 A33 1.89215 -0.00080 -0.00547 -0.00167 -0.00659 1.88556 A34 1.91854 -0.00081 0.01754 -0.00691 0.01009 1.92863 D1 -0.00162 0.00003 0.00312 -0.00041 0.00265 0.00103 D2 3.13955 0.00006 0.00514 0.00061 0.00569 -3.13795 D3 3.14073 -0.00002 0.00112 -0.00135 -0.00023 3.14049 D4 -0.00128 0.00001 0.00315 -0.00033 0.00280 0.00151 D5 0.00706 0.00004 -0.00297 0.00094 -0.00201 0.00505 D6 -3.13920 0.00000 -0.00325 0.00084 -0.00236 -3.14156 D7 -3.13529 0.00009 -0.00097 0.00188 0.00088 -3.13442 D8 0.00163 0.00005 -0.00126 0.00178 0.00052 0.00216 D9 -0.00577 -0.00009 0.00115 -0.00151 -0.00034 -0.00611 D10 3.10442 0.00006 0.01751 -0.00220 0.01518 3.11960 D11 3.13624 -0.00012 -0.00087 -0.00253 -0.00337 3.13287 D12 -0.03676 0.00003 0.01548 -0.00322 0.01215 -0.02461 D13 0.00768 0.00009 -0.00552 0.00289 -0.00259 0.00509 D14 -3.07899 0.00005 -0.02798 -0.00659 -0.03458 -3.11357 D15 -3.10116 -0.00003 -0.02269 0.00362 -0.01887 -3.12003 D16 0.09536 -0.00007 -0.04514 -0.00587 -0.05086 0.04450 D17 0.55527 0.00045 -0.10746 0.02498 -0.08258 0.47269 D18 2.72155 0.00036 -0.12212 0.01964 -0.10263 2.61893 D19 -1.47840 0.00011 -0.12189 0.02251 -0.09927 -1.57767 D20 -2.61876 0.00058 -0.09049 0.02423 -0.06649 -2.68525 D21 -0.45248 0.00049 -0.10515 0.01889 -0.08653 -0.53901 D22 1.63076 0.00023 -0.10492 0.02176 -0.08318 1.54758 D23 -0.00231 -0.00003 0.00573 -0.00240 0.00325 0.00094 D24 -3.14148 0.00001 0.00569 -0.00283 0.00280 -3.13868 D25 3.08796 -0.00006 0.02679 0.00641 0.03330 3.12127 D26 -0.05121 -0.00002 0.02675 0.00598 0.03285 -0.01835 D27 -2.32172 -0.00043 0.23892 -0.01539 0.22325 -2.09847 D28 -0.30964 0.00050 0.25419 -0.01204 0.24244 -0.06721 D29 1.82627 -0.00018 0.24216 -0.01115 0.23163 2.05791 D30 0.87336 -0.00042 0.21708 -0.02466 0.19210 1.06546 D31 2.88543 0.00051 0.23236 -0.02131 0.21129 3.09672 D32 -1.26183 -0.00017 0.22033 -0.02042 0.20048 -1.06135 D33 -0.00511 -0.00004 -0.00147 0.00047 -0.00094 -0.00605 D34 3.14115 0.00000 -0.00118 0.00056 -0.00059 3.14057 D35 3.13406 -0.00007 -0.00142 0.00089 -0.00049 3.13357 D36 -0.00286 -0.00003 -0.00114 0.00099 -0.00014 -0.00300 D37 0.85667 -0.00044 0.06325 -0.01347 0.04992 0.90659 D38 -1.11440 0.00021 0.03799 -0.00735 0.03041 -1.08399 D39 3.03772 -0.00037 0.05286 -0.01534 0.03780 3.07552 D40 1.06665 0.00027 0.02760 -0.00921 0.01830 1.08495 D41 -1.24789 -0.00028 0.05975 -0.01606 0.04372 -1.20417 D42 3.06423 0.00037 0.03449 -0.00993 0.02421 3.08844 D43 0.95470 -0.00138 -0.28818 0.01066 -0.27702 0.67768 D44 3.07293 -0.00107 -0.28669 0.01000 -0.27595 2.79698 D45 -1.19322 -0.00101 -0.29678 0.01091 -0.28603 -1.47925 D46 -1.16248 0.00146 0.13324 0.00308 0.13474 -1.02774 D47 0.78622 0.00084 0.14042 0.00145 0.14121 0.92743 Item Value Threshold Converged? Maximum Force 0.004333 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.361659 0.001800 NO RMS Displacement 0.096123 0.001200 NO Predicted change in Energy=-5.672946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579851 0.016180 0.064977 2 6 0 1.845611 -0.557765 0.155652 3 6 0 2.992230 0.248093 0.296232 4 6 0 2.851647 1.644822 0.337404 5 6 0 1.568418 2.213694 0.243782 6 6 0 0.439441 1.408651 0.112233 7 1 0 4.324975 -1.406377 -0.078744 8 1 0 -0.299799 -0.615889 -0.044523 9 1 0 1.950339 -1.640663 0.115029 10 6 0 4.318767 -0.417482 0.417357 11 6 0 4.006772 2.603372 0.449592 12 1 0 1.455598 3.297169 0.272607 13 1 0 -0.548556 1.859469 0.041604 14 1 0 3.927299 3.231293 1.363072 15 8 0 5.294851 2.006548 0.600974 16 16 0 5.665293 0.605771 -0.263442 17 1 0 4.055624 3.259592 -0.446519 18 1 0 4.550486 -0.607016 1.486218 19 8 0 5.408630 0.801161 -1.689727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392761 0.000000 3 C 2.434509 1.408510 0.000000 4 C 2.808514 2.428277 1.404390 0.000000 5 C 2.416258 2.786680 2.427669 1.406789 0.000000 6 C 1.400329 2.417848 2.810246 2.434177 1.392835 7 H 4.008775 2.631032 2.157334 3.413751 4.561529 8 H 1.088708 2.155513 3.420531 3.897217 3.402924 9 H 2.150785 1.088709 2.164664 3.414121 3.875372 10 C 3.780440 2.490917 1.489081 2.532179 3.810201 11 C 4.311064 3.840546 2.569076 1.505229 2.477857 12 H 3.402195 3.876378 3.414478 2.164117 1.089715 13 H 2.161380 3.404124 3.898529 3.419788 2.155905 14 H 4.819482 4.488679 3.303329 2.173916 2.802256 15 O 5.145880 4.321026 2.913262 2.483860 3.749239 16 S 5.130028 4.014900 2.754348 3.058961 4.430245 17 H 4.781459 4.451851 3.278965 2.161383 2.785070 18 H 4.263126 3.014827 2.139029 3.045752 4.288681 19 O 5.197334 4.236414 3.176304 3.370339 4.525586 6 7 8 9 10 6 C 0.000000 7 H 4.801899 0.000000 8 H 2.160974 4.691970 0.000000 9 H 3.403107 2.394020 2.477649 0.000000 10 C 4.298492 1.106376 4.645842 2.682727 0.000000 11 C 3.777171 4.056905 5.399476 4.727862 3.037093 12 H 2.150534 5.520880 4.300467 4.965057 4.692262 13 H 1.088284 5.867839 2.489316 4.301255 5.386699 14 H 4.129380 4.872880 5.886467 5.403882 3.789615 15 O 4.916437 3.612580 6.212403 4.972328 2.619614 16 S 5.300498 2.424728 6.092840 4.357819 1.823092 17 H 4.100606 4.688185 5.843857 5.362841 3.786343 18 H 4.780319 1.771705 5.086110 3.115983 1.109992 19 O 5.320615 2.939864 6.107445 4.602111 2.666963 11 12 13 14 15 11 C 0.000000 12 H 2.649748 0.000000 13 H 4.633665 2.477292 0.000000 14 H 1.111326 2.702362 4.864304 0.000000 15 O 1.427677 4.063667 5.871961 1.987710 0.000000 16 S 2.692493 5.025187 6.346394 3.543943 1.687193 17 H 1.111767 2.697905 4.837053 1.814356 2.050133 18 H 3.417135 5.127753 5.845570 3.890520 2.858051 19 O 3.128874 5.070234 6.293296 4.173662 2.590987 16 17 18 19 16 S 0.000000 17 H 3.109230 0.000000 18 H 2.403114 4.350979 0.000000 19 O 1.462307 3.069213 3.578547 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 -2.923927 -0.872221 -0.145726 2 6 0 -1.690856 -1.441436 0.163003 3 6 0 -0.544168 -0.636930 0.310580 4 6 0 -0.650481 0.752516 0.136088 5 6 0 -1.900742 1.316485 -0.176712 6 6 0 -3.030828 0.513892 -0.313606 7 1 0 0.775522 -2.343492 0.323012 8 1 0 -3.803831 -1.503346 -0.258589 9 1 0 -1.611751 -2.519902 0.289264 10 6 0 0.743617 -1.293080 0.668967 11 6 0 0.511797 1.703871 0.234824 12 1 0 -1.986627 2.393902 -0.315540 13 1 0 -3.993248 0.961010 -0.554843 14 1 0 0.353143 2.458547 1.035036 15 8 0 1.760012 1.120573 0.608968 16 16 0 2.181797 -0.394954 -0.000864 17 1 0 0.672915 2.222537 -0.735256 18 1 0 0.855741 -1.328187 1.772723 19 8 0 2.082851 -0.405621 -1.459780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0968090 0.7502043 0.6278173 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 343.5120890631 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.015360 -0.004378 0.000030 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.779189314670E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9977 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 -0.000348389 0.000090708 0.000006307 2 6 0.000443906 -0.000078085 0.000096911 3 6 0.000044350 -0.000386198 0.000054049 4 6 -0.000070040 0.000406215 0.000237364 5 6 0.000458802 0.000253068 0.000076008 6 6 -0.000433202 -0.000177259 -0.000109172 7 1 0.000073746 0.000011593 -0.000188638 8 1 -0.000040244 -0.000063449 -0.000014223 9 1 0.000003110 -0.000032173 0.000010212 10 6 -0.000185421 -0.000216826 0.000343477 11 6 0.000145787 -0.000349582 -0.000531062 12 1 -0.000041681 0.000067560 -0.000059767 13 1 -0.000032475 0.000041872 0.000018575 14 1 0.000079682 -0.000019666 0.000046839 15 8 -0.000002772 -0.000594599 0.000120108 16 16 0.000042087 0.001221256 0.000223409 17 1 0.000066043 0.000006120 -0.000040220 18 1 -0.000117765 -0.000002670 -0.000226968 19 8 -0.000085523 -0.000177886 -0.000063207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221256 RMS 0.000263388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773505 RMS 0.000140831 Search for a local minimum. Step number 20 out of a maximum of 111 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 17 18 19 20 DE= -3.35D-04 DEPred=-5.67D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-01 DXNew= 5.4693D-01 2.3745D+00 Trust test= 5.90D-01 RLast= 7.92D-01 DXMaxT set to 5.47D-01 ITU= 1 -1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00691 0.01305 0.01556 0.01656 Eigenvalues --- 0.02068 0.02100 0.02105 0.02117 0.02121 Eigenvalues --- 0.02146 0.04392 0.05191 0.05574 0.06736 Eigenvalues --- 0.07194 0.10024 0.11623 0.12004 0.12469 Eigenvalues --- 0.14455 0.15989 0.16000 0.16009 0.16061 Eigenvalues --- 0.19740 0.21943 0.22022 0.22853 0.23418 Eigenvalues --- 0.23800 0.24700 0.29545 0.31855 0.32627 Eigenvalues --- 0.32916 0.33176 0.34170 0.34885 0.34914 Eigenvalues --- 0.35011 0.35030 0.36462 0.38458 0.39351 Eigenvalues --- 0.41629 0.44360 0.45790 0.45874 0.48907 Eigenvalues --- 0.51227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-5.30283359D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11161 0.14077 -0.22828 -0.02410 Iteration 1 RMS(Cart)= 0.03256303 RMS(Int)= 0.00069350 Iteration 2 RMS(Cart)= 0.00085970 RMS(Int)= 0.00008863 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00008863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63194 0.00046 0.00003 0.00072 0.00075 2.63269 R2 2.64624 0.00015 -0.00020 0.00036 0.00016 2.64640 R3 2.05736 0.00007 -0.00007 0.00021 0.00014 2.05750 R4 2.66170 -0.00007 0.00004 0.00010 0.00013 2.66183 R5 2.05736 0.00003 0.00000 0.00010 0.00010 2.05746 R6 2.65391 0.00026 -0.00062 0.00087 0.00019 2.65410 R7 2.81395 -0.00007 0.00129 -0.00040 0.00077 2.81472 R8 2.65845 0.00003 -0.00029 0.00039 0.00011 2.65855 R9 2.84447 -0.00009 0.00022 0.00030 0.00059 2.84506 R10 2.63208 0.00052 -0.00009 0.00105 0.00097 2.63304 R11 2.05926 0.00007 0.00000 0.00018 0.00018 2.05944 R12 2.05656 0.00005 -0.00002 0.00010 0.00008 2.05664 R13 2.09075 0.00007 0.00031 0.00049 0.00080 2.09155 R14 3.44515 0.00028 -0.00270 0.00169 -0.00105 3.44410 R15 2.09758 -0.00024 0.00118 -0.00096 0.00022 2.09780 R16 2.10010 0.00002 -0.00008 -0.00003 -0.00011 2.09999 R17 2.69792 -0.00026 -0.00159 0.00027 -0.00119 2.69673 R18 2.10094 0.00004 0.00021 0.00028 0.00048 2.10142 R19 3.18833 -0.00077 0.00609 -0.00251 0.00362 3.19195 R20 2.76336 0.00005 0.00052 0.00063 0.00115 2.76451 A1 2.09290 -0.00002 -0.00009 0.00002 -0.00008 2.09283 A2 2.09624 -0.00002 -0.00010 -0.00012 -0.00021 2.09603 A3 2.09404 0.00004 0.00018 0.00010 0.00029 2.09433 A4 2.10663 0.00002 0.00034 0.00033 0.00065 2.10728 A5 2.08850 -0.00001 -0.00048 -0.00005 -0.00052 2.08798 A6 2.08805 -0.00001 0.00013 -0.00028 -0.00013 2.08792 A7 2.08340 0.00003 -0.00057 -0.00029 -0.00081 2.08260 A8 2.06871 0.00009 -0.00235 -0.00115 -0.00341 2.06530 A9 2.13096 -0.00013 0.00285 0.00144 0.00416 2.13511 A10 2.08464 0.00006 0.00049 0.00016 0.00062 2.08526 A11 2.16362 -0.00014 -0.00053 -0.00053 -0.00100 2.16262 A12 2.03471 0.00008 -0.00013 0.00039 0.00025 2.03497 A13 2.10822 -0.00003 0.00003 0.00001 0.00004 2.10827 A14 2.08833 0.00006 -0.00006 0.00025 0.00018 2.08851 A15 2.08663 -0.00003 0.00003 -0.00026 -0.00023 2.08640 A16 2.09054 -0.00006 -0.00022 -0.00021 -0.00042 2.09012 A17 2.09527 0.00006 0.00023 0.00016 0.00039 2.09567 A18 2.09736 0.00000 -0.00002 0.00005 0.00003 2.09739 A19 1.94769 0.00005 -0.00199 -0.00110 -0.00303 1.94466 A20 1.95705 -0.00006 0.00711 0.00231 0.00914 1.96619 A21 1.91837 -0.00001 -0.00278 -0.00023 -0.00292 1.91545 A22 1.90719 -0.00002 0.00025 -0.00302 -0.00269 1.90450 A23 1.85250 0.00003 -0.00117 0.00122 0.00000 1.85250 A24 1.87679 0.00001 -0.00188 0.00084 -0.00096 1.87583 A25 1.94572 -0.00008 0.00226 0.00012 0.00233 1.94805 A26 2.01979 0.00026 -0.00625 0.00042 -0.00557 2.01423 A27 1.92786 0.00006 -0.00136 0.00017 -0.00127 1.92659 A28 1.78602 -0.00017 -0.00081 -0.00034 -0.00134 1.78468 A29 1.90940 0.00003 -0.00040 0.00021 -0.00016 1.90924 A30 1.86771 -0.00011 0.00695 -0.00065 0.00631 1.87402 A31 2.08385 -0.00015 -0.01372 -0.00125 -0.01439 2.06946 A32 1.68354 0.00013 -0.00051 0.00243 0.00195 1.68548 A33 1.88556 -0.00020 0.00233 -0.00257 -0.00021 1.88535 A34 1.92863 0.00015 -0.00630 -0.00041 -0.00669 1.92194 D1 0.00103 0.00002 -0.00091 0.00022 -0.00068 0.00035 D2 -3.13795 0.00002 -0.00144 0.00103 -0.00037 -3.13832 D3 3.14049 0.00000 -0.00036 -0.00078 -0.00115 3.13934 D4 0.00151 0.00000 -0.00090 0.00003 -0.00085 0.00067 D5 0.00505 -0.00002 0.00096 -0.00099 -0.00005 0.00500 D6 -3.14156 -0.00001 0.00098 0.00016 0.00113 -3.14043 D7 -3.13442 0.00000 0.00042 0.00001 0.00043 -3.13399 D8 0.00216 0.00001 0.00044 0.00116 0.00161 0.00376 D9 -0.00611 -0.00001 -0.00050 0.00095 0.00047 -0.00564 D10 3.11960 0.00003 -0.00452 0.00090 -0.00353 3.11607 D11 3.13287 0.00000 0.00003 0.00014 0.00016 3.13303 D12 -0.02461 0.00003 -0.00399 0.00008 -0.00384 -0.02845 D13 0.00509 -0.00001 0.00184 -0.00134 0.00046 0.00555 D14 -3.11357 0.00006 0.00862 -0.00215 0.00644 -3.10713 D15 -3.12003 -0.00005 0.00605 -0.00126 0.00470 -3.11533 D16 0.04450 0.00002 0.01284 -0.00207 0.01068 0.05518 D17 0.47269 0.00014 0.02685 0.01450 0.04135 0.51404 D18 2.61893 0.00010 0.03094 0.01144 0.04231 2.66123 D19 -1.57767 0.00007 0.03128 0.01382 0.04504 -1.53263 D20 -2.68525 0.00018 0.02268 0.01443 0.03718 -2.64807 D21 -0.53901 0.00014 0.02677 0.01136 0.03813 -0.50088 D22 1.54758 0.00011 0.02711 0.01375 0.04086 1.58844 D23 0.00094 0.00002 -0.00180 0.00058 -0.00119 -0.00025 D24 -3.13868 0.00005 -0.00186 0.00112 -0.00073 -3.13941 D25 3.12127 -0.00005 -0.00814 0.00131 -0.00676 3.11450 D26 -0.01835 -0.00002 -0.00820 0.00186 -0.00630 -0.02466 D27 -2.09847 0.00000 -0.05791 -0.00828 -0.06629 -2.16476 D28 -0.06721 -0.00011 -0.06159 -0.00835 -0.07009 -0.13730 D29 2.05791 -0.00003 -0.05800 -0.00876 -0.06679 1.99111 D30 1.06546 0.00006 -0.05132 -0.00906 -0.06047 1.00499 D31 3.09672 -0.00004 -0.05499 -0.00913 -0.06427 3.03245 D32 -1.06135 0.00004 -0.05140 -0.00954 -0.06097 -1.12233 D33 -0.00605 0.00000 0.00039 0.00060 0.00099 -0.00506 D34 3.14057 -0.00001 0.00037 -0.00056 -0.00019 3.14037 D35 3.13357 -0.00004 0.00045 0.00005 0.00053 3.13410 D36 -0.00300 -0.00004 0.00043 -0.00110 -0.00065 -0.00365 D37 0.90659 0.00008 -0.02056 -0.00906 -0.02952 0.87706 D38 -1.08399 -0.00009 -0.01413 -0.00892 -0.02299 -1.10698 D39 3.07552 0.00008 -0.01792 -0.01107 -0.02899 3.04653 D40 1.08495 -0.00008 -0.01149 -0.01093 -0.02246 1.06248 D41 -1.20417 0.00012 -0.02019 -0.01074 -0.03087 -1.23504 D42 3.08844 -0.00005 -0.01376 -0.01059 -0.02434 3.06410 D43 0.67768 0.00019 0.06318 0.00836 0.07158 0.74926 D44 2.79698 0.00011 0.06204 0.00850 0.07050 2.86748 D45 -1.47925 0.00003 0.06393 0.00835 0.07215 -1.40710 D46 -1.02774 -0.00009 -0.02377 0.00027 -0.02347 -1.05121 D47 0.92743 -0.00021 -0.02304 -0.00159 -0.02466 0.90277 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.107603 0.001800 NO RMS Displacement 0.032545 0.001200 NO Predicted change in Energy=-2.608904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575224 0.016082 0.077738 2 6 0 1.842433 -0.557334 0.156920 3 6 0 2.990285 0.248368 0.288740 4 6 0 2.848906 1.645010 0.333408 5 6 0 1.564686 2.213750 0.252611 6 6 0 0.434382 1.408462 0.128765 7 1 0 4.324108 -1.392753 -0.130039 8 1 0 -0.304766 -0.616591 -0.026133 9 1 0 1.946957 -1.640207 0.113709 10 6 0 4.315452 -0.422219 0.401936 11 6 0 4.005820 2.603688 0.428985 12 1 0 1.451635 3.297197 0.284914 13 1 0 -0.554380 1.859176 0.068228 14 1 0 3.907364 3.277844 1.306901 15 8 0 5.281643 2.003582 0.649477 16 16 0 5.680985 0.611938 -0.220548 17 1 0 4.081349 3.213276 -0.497995 18 1 0 4.529826 -0.651969 1.466642 19 8 0 5.465571 0.833325 -1.650481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393160 0.000000 3 C 2.435364 1.408579 0.000000 4 C 2.808630 2.427850 1.404491 0.000000 5 C 2.416477 2.786612 2.428243 1.406845 0.000000 6 C 1.400415 2.418213 2.811414 2.434699 1.393347 7 H 4.010252 2.634194 2.155861 3.408667 4.557158 8 H 1.088782 2.155802 3.421207 3.897404 3.403436 9 H 2.150869 1.088764 2.164690 3.413858 3.875359 10 C 3.779751 2.488797 1.489486 2.535526 3.812787 11 C 4.311389 3.840094 2.568757 1.505539 2.478365 12 H 3.402460 3.876405 3.415087 2.164357 1.089808 13 H 2.161733 3.404717 3.899741 3.420313 2.156423 14 H 4.822146 4.504996 3.324969 2.175815 2.780641 15 O 5.140761 4.316140 2.908820 2.479251 3.743987 16 S 5.149060 4.030404 2.762503 3.065090 4.442251 17 H 4.779794 4.433864 3.255772 2.160927 2.809992 18 H 4.244317 2.991055 2.137346 3.063630 4.298636 19 O 5.250726 4.281093 3.198405 3.382541 4.554584 6 7 8 9 10 6 C 0.000000 7 H 4.800391 0.000000 8 H 2.161289 4.694645 0.000000 9 H 3.403306 2.402393 2.477418 0.000000 10 C 4.299851 1.106801 4.644075 2.678868 0.000000 11 C 3.778078 4.047883 5.399859 4.727468 3.041828 12 H 2.150932 5.515335 4.301097 4.965139 4.695658 13 H 1.088328 5.866344 2.490108 4.301678 5.388078 14 H 4.116334 4.904381 5.889452 5.427166 3.830922 15 O 4.911339 3.613808 6.207231 4.968337 2.622845 16 S 5.318206 2.422415 6.113615 4.373425 1.822538 17 H 4.117105 4.627075 5.841963 5.337237 3.752533 18 H 4.775768 1.772137 5.059932 3.078677 1.110108 19 O 5.367435 2.927474 6.167459 4.648803 2.666754 11 12 13 14 15 11 C 0.000000 12 H 2.650580 0.000000 13 H 4.634637 2.477690 0.000000 14 H 1.111268 2.659970 4.842942 0.000000 15 O 1.427049 4.058979 5.866674 1.986100 0.000000 16 S 2.682376 5.035227 6.365435 3.547659 1.689110 17 H 1.112023 2.745066 4.862527 1.814412 2.054448 18 H 3.456967 5.144673 5.840425 3.982011 2.878357 19 O 3.096649 5.091965 6.343984 4.141231 2.587110 16 17 18 19 16 S 0.000000 17 H 3.066394 0.000000 18 H 2.401924 4.359019 0.000000 19 O 1.462916 2.984704 3.577453 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 -2.935875 -0.867199 -0.142546 2 6 0 -1.700497 -1.442630 0.146622 3 6 0 -0.549156 -0.643372 0.286958 4 6 0 -0.653768 0.747888 0.125574 5 6 0 -1.906031 1.318714 -0.166331 6 6 0 -3.040725 0.520714 -0.297027 7 1 0 0.772211 -2.346122 0.238257 8 1 0 -3.818688 -1.495176 -0.250859 9 1 0 -1.623577 -2.522445 0.262765 10 6 0 0.737569 -1.311157 0.628969 11 6 0 0.514716 1.693466 0.210288 12 1 0 -1.990303 2.397710 -0.294191 13 1 0 -4.004679 0.973142 -0.521877 14 1 0 0.346938 2.484256 0.972796 15 8 0 1.743488 1.111081 0.643202 16 16 0 2.188838 -0.393505 0.017922 17 1 0 0.701940 2.167401 -0.778108 18 1 0 0.835607 -1.394119 1.731624 19 8 0 2.126730 -0.369470 -1.443478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1146420 0.7458441 0.6239225 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 343.4043260348 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004639 0.001817 -0.000131 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.779672772638E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9977 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 -0.000083271 0.000209388 -0.000043825 2 6 0.000126226 0.000036928 0.000055882 3 6 -0.000054861 -0.000205544 0.000110038 4 6 -0.000200200 0.000454098 0.000080248 5 6 0.000279196 -0.000076565 -0.000007372 6 6 -0.000049254 -0.000199358 0.000015592 7 1 0.000074982 0.000004193 -0.000179934 8 1 0.000008339 -0.000013741 0.000023588 9 1 -0.000021427 -0.000004285 0.000029909 10 6 -0.000121262 -0.000243635 0.000220463 11 6 -0.000127226 -0.000030050 -0.000259930 12 1 -0.000019253 -0.000015783 -0.000051442 13 1 0.000031975 0.000011561 -0.000003789 14 1 0.000043672 -0.000010392 0.000024715 15 8 0.000075864 -0.000766260 -0.000148305 16 16 0.000124757 0.001060804 0.000315841 17 1 0.000052337 -0.000012360 0.000025146 18 1 -0.000053278 -0.000002726 -0.000185558 19 8 -0.000087316 -0.000196275 -0.000021267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060804 RMS 0.000217925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712586 RMS 0.000102286 Search for a local minimum. Step number 21 out of a maximum of 111 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 18 19 20 21 DE= -4.83D-05 DEPred=-2.61D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 9.1981D-01 7.1533D-01 Trust test= 1.85D+00 RLast= 2.38D-01 DXMaxT set to 7.15D-01 ITU= 1 1 -1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00041 0.00565 0.01292 0.01526 0.01655 Eigenvalues --- 0.02069 0.02098 0.02105 0.02117 0.02126 Eigenvalues --- 0.02149 0.04361 0.05220 0.05679 0.06679 Eigenvalues --- 0.07202 0.10086 0.11580 0.11947 0.12438 Eigenvalues --- 0.14974 0.15999 0.16003 0.16009 0.16148 Eigenvalues --- 0.19700 0.21947 0.22021 0.22560 0.23416 Eigenvalues --- 0.23815 0.24701 0.29761 0.31852 0.32585 Eigenvalues --- 0.32939 0.33182 0.34137 0.34889 0.34920 Eigenvalues --- 0.35011 0.35044 0.36213 0.37872 0.39226 Eigenvalues --- 0.41795 0.44210 0.45521 0.45808 0.48991 Eigenvalues --- 0.52476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.37038148D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80251 -0.66754 0.03180 -0.19279 0.02603 Iteration 1 RMS(Cart)= 0.04204792 RMS(Int)= 0.00122104 Iteration 2 RMS(Cart)= 0.00141109 RMS(Int)= 0.00048697 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00048697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 0.00007 0.00048 -0.00029 0.00033 2.63302 R2 2.64640 -0.00016 -0.00004 -0.00098 -0.00079 2.64561 R3 2.05750 0.00000 0.00007 -0.00011 -0.00004 2.05746 R4 2.66183 -0.00009 0.00011 -0.00008 -0.00006 2.66177 R5 2.05746 0.00000 0.00006 0.00000 0.00005 2.05752 R6 2.65410 0.00019 -0.00014 0.00047 -0.00002 2.65408 R7 2.81472 0.00006 0.00124 0.00029 0.00175 2.81647 R8 2.65855 -0.00025 -0.00011 -0.00089 -0.00113 2.65742 R9 2.84506 -0.00014 0.00047 -0.00044 -0.00032 2.84474 R10 2.63304 0.00005 0.00060 -0.00041 0.00028 2.63332 R11 2.05944 -0.00002 0.00011 -0.00017 -0.00005 2.05939 R12 2.05664 -0.00002 0.00002 -0.00019 -0.00017 2.05647 R13 2.09155 0.00008 0.00097 0.00032 0.00129 2.09284 R14 3.44410 0.00019 -0.00174 0.00080 -0.00065 3.44345 R15 2.09780 -0.00019 0.00051 -0.00048 0.00003 2.09783 R16 2.09999 0.00001 -0.00016 -0.00010 -0.00025 2.09974 R17 2.69673 0.00003 -0.00146 0.00069 -0.00101 2.69572 R18 2.10142 -0.00002 0.00047 -0.00006 0.00041 2.10183 R19 3.19195 -0.00071 0.00525 -0.00256 0.00279 3.19474 R20 2.76451 0.00000 0.00116 0.00025 0.00141 2.76592 A1 2.09283 0.00001 -0.00007 -0.00001 0.00000 2.09282 A2 2.09603 -0.00002 -0.00020 -0.00014 -0.00038 2.09565 A3 2.09433 0.00001 0.00028 0.00015 0.00039 2.09471 A4 2.10728 -0.00002 0.00069 0.00023 0.00068 2.10796 A5 2.08798 -0.00001 -0.00060 -0.00041 -0.00088 2.08710 A6 2.08792 0.00003 -0.00010 0.00017 0.00020 2.08812 A7 2.08260 -0.00003 -0.00097 -0.00050 -0.00137 2.08122 A8 2.06530 0.00008 -0.00368 -0.00117 -0.00382 2.06148 A9 2.13511 -0.00005 0.00458 0.00168 0.00511 2.14022 A10 2.08526 0.00001 0.00074 -0.00005 0.00106 2.08632 A11 2.16262 -0.00008 -0.00087 -0.00002 -0.00265 2.15997 A12 2.03497 0.00008 -0.00001 0.00008 0.00144 2.03640 A13 2.10827 0.00002 0.00006 0.00029 0.00001 2.10828 A14 2.08851 0.00002 0.00013 0.00005 0.00035 2.08886 A15 2.08640 -0.00003 -0.00018 -0.00034 -0.00036 2.08605 A16 2.09012 0.00002 -0.00044 0.00003 -0.00037 2.08974 A17 2.09567 0.00001 0.00041 0.00018 0.00057 2.09624 A18 2.09739 -0.00003 0.00003 -0.00022 -0.00020 2.09719 A19 1.94466 0.00009 -0.00315 -0.00083 -0.00369 1.94097 A20 1.96619 -0.00006 0.01030 0.00186 0.01119 1.97738 A21 1.91545 -0.00001 -0.00336 0.00029 -0.00283 1.91262 A22 1.90450 -0.00004 -0.00268 -0.00197 -0.00421 1.90029 A23 1.85250 0.00003 -0.00025 0.00066 0.00028 1.85278 A24 1.87583 0.00000 -0.00142 -0.00006 -0.00133 1.87450 A25 1.94805 -0.00003 0.00226 0.00065 0.00357 1.95162 A26 2.01423 0.00006 -0.00602 -0.00151 -0.00991 2.00431 A27 1.92659 0.00008 -0.00176 0.00058 -0.00076 1.92583 A28 1.78468 -0.00004 -0.00121 -0.00013 -0.00063 1.78405 A29 1.90924 0.00000 -0.00029 0.00020 -0.00024 1.90899 A30 1.87402 -0.00008 0.00743 0.00021 0.00842 1.88244 A31 2.06946 0.00007 -0.01681 0.00093 -0.01761 2.05184 A32 1.68548 0.00005 0.00199 0.00164 0.00237 1.68785 A33 1.88535 -0.00022 0.00058 -0.00242 -0.00204 1.88331 A34 1.92194 0.00012 -0.00836 0.00111 -0.00692 1.91502 D1 0.00035 0.00001 -0.00092 -0.00023 -0.00112 -0.00077 D2 -3.13832 -0.00001 -0.00077 -0.00053 -0.00129 -3.13961 D3 3.13934 0.00002 -0.00119 0.00058 -0.00059 3.13874 D4 0.00067 0.00000 -0.00104 0.00028 -0.00076 -0.00010 D5 0.00500 0.00000 0.00040 0.00010 0.00051 0.00551 D6 -3.14043 -0.00001 0.00135 -0.00021 0.00113 -3.13931 D7 -3.13399 -0.00001 0.00067 -0.00071 -0.00002 -3.13401 D8 0.00376 -0.00002 0.00162 -0.00101 0.00060 0.00436 D9 -0.00564 0.00000 0.00005 0.00081 0.00082 -0.00482 D10 3.11607 0.00001 -0.00469 0.00156 -0.00310 3.11296 D11 3.13303 0.00002 -0.00010 0.00111 0.00098 3.13401 D12 -0.02845 0.00003 -0.00483 0.00186 -0.00294 -0.03138 D13 0.00555 -0.00001 0.00131 -0.00125 0.00010 0.00564 D14 -3.10713 0.00002 0.00768 -0.00158 0.00617 -3.10096 D15 -3.11533 -0.00003 0.00632 -0.00199 0.00431 -3.11102 D16 0.05518 0.00001 0.01268 -0.00233 0.01038 0.06557 D17 0.51404 0.00012 0.04520 0.01187 0.05723 0.57127 D18 2.66123 0.00009 0.04694 0.01004 0.05718 2.71842 D19 -1.53263 0.00004 0.04955 0.01138 0.06086 -1.47177 D20 -2.64807 0.00014 0.04026 0.01262 0.05308 -2.59499 D21 -0.50088 0.00011 0.04201 0.01078 0.05304 -0.44784 D22 1.58844 0.00006 0.04462 0.01212 0.05672 1.64516 D23 -0.00025 0.00002 -0.00184 0.00113 -0.00071 -0.00096 D24 -3.13941 0.00004 -0.00153 0.00081 -0.00071 -3.14012 D25 3.11450 -0.00002 -0.00777 0.00144 -0.00642 3.10808 D26 -0.02466 0.00000 -0.00746 0.00112 -0.00642 -0.03108 D27 -2.16476 0.00003 -0.07554 -0.00584 -0.08117 -2.24593 D28 -0.13730 0.00000 -0.07954 -0.00656 -0.08608 -0.22338 D29 1.99111 -0.00001 -0.07548 -0.00693 -0.08278 1.90833 D30 1.00499 0.00006 -0.06935 -0.00616 -0.07526 0.92973 D31 3.03245 0.00003 -0.07335 -0.00689 -0.08017 2.95228 D32 -1.12233 0.00003 -0.06930 -0.00726 -0.07686 -1.19919 D33 -0.00506 -0.00001 0.00098 -0.00055 0.00040 -0.00466 D34 3.14037 0.00000 0.00004 -0.00025 -0.00022 3.14016 D35 3.13410 -0.00003 0.00067 -0.00023 0.00040 3.13450 D36 -0.00365 -0.00002 -0.00027 0.00008 -0.00022 -0.00387 D37 0.87706 -0.00002 -0.03240 -0.00961 -0.04216 0.83491 D38 -1.10698 -0.00012 -0.02430 -0.01084 -0.03506 -1.14204 D39 3.04653 0.00002 -0.03118 -0.01084 -0.04219 3.00434 D40 1.06248 -0.00008 -0.02308 -0.01206 -0.03509 1.02739 D41 -1.23504 0.00003 -0.03360 -0.01108 -0.04467 -1.27971 D42 3.06410 -0.00007 -0.02550 -0.01231 -0.03757 3.02653 D43 0.74926 0.00011 0.08119 0.00698 0.08769 0.83696 D44 2.86748 0.00008 0.07987 0.00686 0.08631 2.95379 D45 -1.40710 0.00003 0.08187 0.00711 0.08903 -1.31807 D46 -1.05121 -0.00006 -0.02718 0.00050 -0.02570 -1.07692 D47 0.90277 -0.00024 -0.02792 -0.00114 -0.02879 0.87398 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.140565 0.001800 NO RMS Displacement 0.042014 0.001200 NO Predicted change in Energy=-2.758470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569632 0.016476 0.095046 2 6 0 1.838192 -0.556187 0.159813 3 6 0 2.987417 0.249429 0.279286 4 6 0 2.844557 1.645802 0.327203 5 6 0 1.559808 2.213883 0.262173 6 6 0 0.428371 1.408255 0.149736 7 1 0 4.325638 -1.369897 -0.199366 8 1 0 -0.310729 -0.617044 0.000077 9 1 0 1.942004 -1.639089 0.114936 10 6 0 4.311685 -0.426802 0.381064 11 6 0 4.003825 2.603157 0.402762 12 1 0 1.446307 3.297152 0.297758 13 1 0 -0.561045 1.858808 0.101564 14 1 0 3.883848 3.332354 1.232517 15 8 0 5.259740 2.000373 0.709795 16 16 0 5.699615 0.621018 -0.163112 17 1 0 4.114945 3.152387 -0.558006 18 1 0 4.504260 -0.710949 1.436788 19 8 0 5.539410 0.871496 -1.596256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393334 0.000000 3 C 2.435958 1.408548 0.000000 4 C 2.807825 2.426838 1.404479 0.000000 5 C 2.415984 2.785904 2.428464 1.406245 0.000000 6 C 1.399998 2.418001 2.812184 2.434313 1.393495 7 H 4.014509 2.641689 2.154567 3.400781 4.550419 8 H 1.088762 2.155709 3.421476 3.896577 3.403197 9 H 2.150510 1.088792 2.164809 3.413234 3.874680 10 C 3.779056 2.486737 1.490414 2.539892 3.815781 11 C 4.310370 3.838026 2.566782 1.505371 2.478814 12 H 3.401836 3.875671 3.415256 2.164007 1.089780 13 H 2.161635 3.404693 3.900419 3.419709 2.156360 14 H 4.824201 4.522848 3.349129 2.178114 2.755669 15 O 5.129412 4.306445 2.900792 2.470872 3.733021 16 S 5.171928 4.049775 2.773051 3.072775 4.456017 17 H 4.778039 4.410486 3.224832 2.160388 2.842923 18 H 4.220274 2.960158 2.136106 3.088700 4.313254 19 O 5.318859 4.338327 3.227584 3.400218 4.592711 6 7 8 9 10 6 C 0.000000 7 H 4.798822 0.000000 8 H 2.161134 4.701326 0.000000 9 H 3.402734 2.419289 2.476404 0.000000 10 C 4.301288 1.107484 4.641989 2.675043 0.000000 11 C 3.778318 4.031287 5.398817 4.725527 3.045636 12 H 2.150822 5.506271 4.300781 4.964435 4.699485 13 H 1.088238 5.864705 2.490542 4.301246 5.389400 14 H 4.100597 4.935243 5.891616 5.452980 3.878050 15 O 4.899632 3.613563 6.195538 4.960536 2.626414 16 S 5.338879 2.419270 6.138702 4.393749 1.822197 17 H 4.139290 4.541372 5.840090 5.304033 3.705556 18 H 4.770786 1.772884 5.025642 3.028844 1.110125 19 O 5.427645 2.906612 6.244050 4.708774 2.665086 11 12 13 14 15 11 C 0.000000 12 H 2.652084 0.000000 13 H 4.634956 2.477254 0.000000 14 H 1.111133 2.610866 4.817413 0.000000 15 O 1.426513 4.048910 5.854188 1.985067 0.000000 16 S 2.669231 5.046258 6.387334 3.549104 1.690585 17 H 1.112238 2.806228 4.896250 1.814323 2.060341 18 H 3.507555 5.168494 5.834706 4.095722 2.906981 19 O 3.058226 5.120995 6.408817 4.098618 2.582721 16 17 18 19 16 S 0.000000 17 H 3.012465 0.000000 18 H 2.400560 4.365333 0.000000 19 O 1.463662 2.882625 3.574217 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 -2.950098 -0.860955 -0.136833 2 6 0 -1.712306 -1.443610 0.127300 3 6 0 -0.555330 -0.650702 0.256578 4 6 0 -0.658325 0.742341 0.110351 5 6 0 -1.912341 1.320720 -0.155071 6 6 0 -3.052302 0.528392 -0.275627 7 1 0 0.771483 -2.343225 0.125835 8 1 0 -3.836578 -1.485046 -0.237164 9 1 0 -1.638627 -2.524810 0.232390 10 6 0 0.731061 -1.332206 0.576089 11 6 0 0.517641 1.679727 0.177826 12 1 0 -1.994748 2.401248 -0.270344 13 1 0 -4.017824 0.987010 -0.479828 14 1 0 0.340945 2.513303 0.890949 15 8 0 1.718496 1.099144 0.683602 16 16 0 2.197233 -0.390459 0.043311 17 1 0 0.738249 2.096393 -0.829545 18 1 0 0.811706 -1.479314 1.673464 19 8 0 2.184211 -0.326700 -1.418904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1388905 0.7406585 0.6192796 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 343.3151897271 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005453 0.002372 -0.000270 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.779897362223E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9977 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 -0.000046042 0.000008681 -0.000041574 2 6 0.000062943 -0.000100673 0.000051669 3 6 0.000174806 -0.000358931 0.000208494 4 6 -0.000101144 0.000401991 -0.000127636 5 6 -0.000020644 0.000019380 -0.000032698 6 6 -0.000095953 -0.000040233 0.000018816 7 1 -0.000018892 0.000046223 -0.000109179 8 1 -0.000013273 -0.000013269 0.000024698 9 1 0.000004793 -0.000003232 0.000029010 10 6 -0.000204945 -0.000283159 -0.000021444 11 6 -0.000319479 0.000413992 0.000169328 12 1 -0.000002118 0.000013084 -0.000039051 13 1 -0.000018962 0.000010547 -0.000019363 14 1 0.000015457 -0.000007616 -0.000007746 15 8 0.000393673 -0.000557350 -0.000506059 16 16 0.000157261 0.000558859 0.000479557 17 1 0.000107138 0.000016077 0.000087982 18 1 -0.000032056 -0.000007246 -0.000131892 19 8 -0.000042563 -0.000117126 -0.000032911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558859 RMS 0.000196993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479246 RMS 0.000103242 Search for a local minimum. Step number 22 out of a maximum of 111 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 19 20 21 22 DE= -2.25D-05 DEPred=-2.76D-05 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.2030D+00 9.1485D-01 Trust test= 8.14D-01 RLast= 3.05D-01 DXMaxT set to 9.15D-01 ITU= 1 1 1 -1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00048 0.00455 0.01290 0.01516 0.01654 Eigenvalues --- 0.02069 0.02095 0.02105 0.02117 0.02126 Eigenvalues --- 0.02149 0.04379 0.05285 0.05733 0.06609 Eigenvalues --- 0.07213 0.10174 0.11498 0.11913 0.12392 Eigenvalues --- 0.14858 0.15960 0.16001 0.16004 0.16021 Eigenvalues --- 0.19675 0.21823 0.21971 0.22114 0.23418 Eigenvalues --- 0.23874 0.24739 0.28964 0.31749 0.32469 Eigenvalues --- 0.32931 0.33178 0.34131 0.34883 0.34916 Eigenvalues --- 0.35002 0.35041 0.35608 0.37688 0.39336 Eigenvalues --- 0.41829 0.44236 0.45674 0.45808 0.49047 Eigenvalues --- 0.52408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.01297457D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91438 -0.56359 -0.36746 -0.21852 0.23519 Iteration 1 RMS(Cart)= 0.02276092 RMS(Int)= 0.00031571 Iteration 2 RMS(Cart)= 0.00037721 RMS(Int)= 0.00008871 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 0.00009 0.00043 0.00021 0.00065 2.63367 R2 2.64561 0.00006 -0.00082 0.00019 -0.00061 2.64500 R3 2.05746 0.00002 0.00010 0.00003 0.00013 2.05759 R4 2.66177 0.00002 -0.00017 0.00007 -0.00011 2.66166 R5 2.05752 0.00000 0.00005 0.00004 0.00009 2.05760 R6 2.65408 0.00048 0.00106 0.00024 0.00131 2.65539 R7 2.81647 -0.00007 -0.00006 -0.00001 -0.00005 2.81643 R8 2.65742 0.00010 -0.00082 0.00024 -0.00059 2.65683 R9 2.84474 0.00021 -0.00005 -0.00004 -0.00007 2.84467 R10 2.63332 0.00014 0.00066 0.00021 0.00089 2.63421 R11 2.05939 0.00001 -0.00001 0.00010 0.00009 2.05947 R12 2.05647 0.00002 -0.00012 0.00014 0.00001 2.05648 R13 2.09284 0.00002 0.00120 -0.00007 0.00113 2.09398 R14 3.44345 0.00018 0.00201 -0.00049 0.00148 3.44493 R15 2.09783 -0.00013 -0.00135 0.00028 -0.00107 2.09676 R16 2.09974 -0.00001 -0.00025 -0.00011 -0.00037 2.09937 R17 2.69572 0.00040 0.00123 -0.00005 0.00115 2.69687 R18 2.10183 -0.00006 0.00025 -0.00034 -0.00009 2.10173 R19 3.19474 -0.00041 -0.00273 -0.00064 -0.00336 3.19138 R20 2.76592 0.00002 0.00102 -0.00009 0.00093 2.76685 A1 2.09282 0.00004 0.00006 -0.00011 -0.00005 2.09278 A2 2.09565 -0.00002 -0.00036 -0.00008 -0.00045 2.09520 A3 2.09471 -0.00002 0.00030 0.00019 0.00049 2.09520 A4 2.10796 0.00000 0.00055 0.00016 0.00068 2.10863 A5 2.08710 0.00001 -0.00054 -0.00015 -0.00068 2.08642 A6 2.08812 -0.00001 -0.00001 0.00000 0.00000 2.08813 A7 2.08122 0.00001 -0.00091 0.00005 -0.00084 2.08039 A8 2.06148 -0.00010 -0.00230 -0.00128 -0.00347 2.05801 A9 2.14022 0.00009 0.00320 0.00126 0.00433 2.14455 A10 2.08632 -0.00009 0.00036 -0.00024 0.00013 2.08645 A11 2.15997 -0.00010 -0.00142 0.00037 -0.00120 2.15877 A12 2.03640 0.00019 0.00112 -0.00011 0.00111 2.03751 A13 2.10828 0.00001 0.00020 0.00023 0.00041 2.10868 A14 2.08886 0.00000 0.00040 -0.00013 0.00028 2.08914 A15 2.08605 -0.00001 -0.00060 -0.00010 -0.00069 2.08536 A16 2.08974 0.00004 -0.00025 -0.00008 -0.00032 2.08943 A17 2.09624 -0.00002 0.00046 0.00018 0.00063 2.09687 A18 2.09719 -0.00002 -0.00020 -0.00010 -0.00031 2.09688 A19 1.94097 0.00003 -0.00223 -0.00120 -0.00334 1.93763 A20 1.97738 -0.00001 0.00548 0.00143 0.00679 1.98417 A21 1.91262 -0.00004 -0.00017 0.00001 -0.00021 1.91242 A22 1.90029 0.00002 -0.00559 0.00061 -0.00490 1.89539 A23 1.85278 0.00003 0.00172 -0.00039 0.00134 1.85412 A24 1.87450 -0.00002 0.00066 -0.00055 0.00010 1.87460 A25 1.95162 0.00007 0.00022 0.00094 0.00119 1.95282 A26 2.00431 -0.00014 -0.00141 -0.00194 -0.00356 2.00075 A27 1.92583 0.00012 0.00055 0.00099 0.00161 1.92744 A28 1.78405 0.00010 -0.00011 -0.00035 -0.00028 1.78377 A29 1.90899 -0.00004 0.00024 -0.00005 0.00017 1.90916 A30 1.88244 -0.00011 0.00051 0.00034 0.00082 1.88326 A31 2.05184 0.00023 -0.00317 0.00141 -0.00232 2.04952 A32 1.68785 0.00008 0.00597 0.00127 0.00696 1.69481 A33 1.88331 -0.00017 -0.00448 -0.00026 -0.00475 1.87856 A34 1.91502 0.00001 -0.00222 0.00074 -0.00145 1.91356 D1 -0.00077 0.00000 -0.00022 0.00010 -0.00013 -0.00090 D2 -3.13961 -0.00001 0.00046 -0.00016 0.00026 -3.13935 D3 3.13874 0.00001 -0.00063 0.00034 -0.00027 3.13847 D4 -0.00010 0.00000 0.00005 0.00008 0.00012 0.00002 D5 0.00551 -0.00001 -0.00058 -0.00064 -0.00120 0.00431 D6 -3.13931 -0.00001 0.00034 -0.00085 -0.00050 -3.13981 D7 -3.13401 -0.00002 -0.00018 -0.00088 -0.00106 -3.13506 D8 0.00436 -0.00002 0.00075 -0.00109 -0.00036 0.00401 D9 -0.00482 0.00001 0.00133 0.00068 0.00199 -0.00284 D10 3.11296 0.00001 0.00135 0.00204 0.00328 3.11625 D11 3.13401 0.00002 0.00065 0.00094 0.00160 3.13561 D12 -0.03138 0.00002 0.00067 0.00230 0.00289 -0.02849 D13 0.00564 -0.00001 -0.00163 -0.00092 -0.00250 0.00315 D14 -3.10096 -0.00002 -0.00258 -0.00142 -0.00396 -3.10492 D15 -3.11102 -0.00001 -0.00154 -0.00231 -0.00375 -3.11476 D16 0.06557 -0.00002 -0.00249 -0.00281 -0.00521 0.06036 D17 0.57127 0.00006 0.03496 0.00643 0.04144 0.61271 D18 2.71842 0.00010 0.02996 0.00738 0.03744 2.75586 D19 -1.47177 0.00004 0.03427 0.00762 0.04192 -1.42985 D20 -2.59499 0.00006 0.03490 0.00783 0.04271 -2.55228 D21 -0.44784 0.00010 0.02989 0.00877 0.03871 -0.40913 D22 1.64516 0.00004 0.03420 0.00902 0.04318 1.68835 D23 -0.00096 0.00001 0.00084 0.00039 0.00120 0.00024 D24 -3.14012 0.00002 0.00102 0.00025 0.00126 -3.13886 D25 3.10808 0.00001 0.00171 0.00087 0.00251 3.11060 D26 -0.03108 0.00002 0.00189 0.00073 0.00258 -0.02850 D27 -2.24593 0.00006 -0.02522 -0.00247 -0.02759 -2.27352 D28 -0.22338 0.00014 -0.02610 -0.00356 -0.02950 -0.25288 D29 1.90833 -0.00002 -0.02605 -0.00375 -0.02977 1.87857 D30 0.92973 0.00006 -0.02614 -0.00296 -0.02900 0.90073 D31 2.95228 0.00014 -0.02702 -0.00405 -0.03091 2.92137 D32 -1.19919 -0.00001 -0.02697 -0.00424 -0.03117 -1.23036 D33 -0.00466 0.00000 0.00027 0.00039 0.00066 -0.00400 D34 3.14016 0.00001 -0.00066 0.00061 -0.00003 3.14012 D35 3.13450 -0.00001 0.00010 0.00053 0.00060 3.13511 D36 -0.00387 -0.00001 -0.00083 0.00075 -0.00010 -0.00396 D37 0.83491 -0.00011 -0.02636 -0.00807 -0.03460 0.80030 D38 -1.14204 -0.00011 -0.02517 -0.00932 -0.03454 -1.17658 D39 3.00434 -0.00007 -0.02961 -0.00816 -0.03786 2.96648 D40 1.02739 -0.00007 -0.02842 -0.00941 -0.03779 0.98960 D41 -1.27971 -0.00004 -0.03002 -0.00859 -0.03869 -1.31840 D42 3.02653 -0.00004 -0.02883 -0.00984 -0.03863 2.98790 D43 0.83696 -0.00009 0.02278 0.00386 0.02660 0.86356 D44 2.95379 -0.00001 0.02217 0.00374 0.02598 2.97977 D45 -1.31807 -0.00006 0.02257 0.00366 0.02635 -1.29172 D46 -1.07692 0.00005 0.00266 0.00108 0.00381 -1.07311 D47 0.87398 -0.00010 -0.00034 0.00155 0.00123 0.87521 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.091649 0.001800 NO RMS Displacement 0.022755 0.001200 NO Predicted change in Energy=-3.585493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566313 0.016318 0.107985 2 6 0 1.836059 -0.555188 0.166914 3 6 0 2.985836 0.251017 0.275973 4 6 0 2.841643 1.648017 0.321843 5 6 0 1.556331 2.214638 0.262134 6 6 0 0.424309 1.407859 0.158357 7 1 0 4.325268 -1.350629 -0.247862 8 1 0 -0.313851 -0.618710 0.020794 9 1 0 1.939793 -1.638266 0.125135 10 6 0 4.308836 -0.429124 0.367288 11 6 0 4.001307 2.605281 0.391503 12 1 0 1.441749 3.297927 0.294929 13 1 0 -0.565447 1.858102 0.114312 14 1 0 3.872178 3.354006 1.202009 15 8 0 5.249625 2.003646 0.732700 16 16 0 5.710385 0.625923 -0.128487 17 1 0 4.129501 3.131287 -0.580016 18 1 0 4.489734 -0.751328 1.413510 19 8 0 5.587909 0.879848 -1.565244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393681 0.000000 3 C 2.436677 1.408491 0.000000 4 C 2.808078 2.426791 1.405171 0.000000 5 C 2.415887 2.785543 2.428885 1.405934 0.000000 6 C 1.399674 2.417987 2.813101 2.434729 1.393965 7 H 4.015583 2.645926 2.152615 3.393757 4.542932 8 H 1.088830 2.155806 3.421911 3.896899 3.403481 9 H 2.150440 1.088837 2.164798 3.413457 3.874362 10 C 3.777848 2.484083 1.490390 2.543470 3.817960 11 C 4.310718 3.837616 2.566532 1.505333 2.479364 12 H 3.401514 3.875353 3.415878 2.163938 1.089826 13 H 2.161733 3.404991 3.901341 3.419863 2.156597 14 H 4.823463 4.527582 3.357333 2.178783 2.746756 15 O 5.125734 4.303507 2.899146 2.468532 3.729124 16 S 5.185461 4.061119 2.779804 3.078499 4.464612 17 H 4.782540 4.405437 3.215065 2.161485 2.858438 18 H 4.205580 2.938446 2.135508 3.108826 4.327525 19 O 5.363003 4.374480 3.249045 3.419526 4.623267 6 7 8 9 10 6 C 0.000000 7 H 4.794971 0.000000 8 H 2.161199 4.704180 0.000000 9 H 3.402451 2.431532 2.475741 0.000000 10 C 4.302059 1.108084 4.639530 2.670773 0.000000 11 C 3.779298 4.020319 5.399271 4.725303 3.050045 12 H 2.150859 5.497124 4.300852 4.964160 4.702801 13 H 1.088244 5.860564 2.491313 4.301271 5.390180 14 H 4.094448 4.943785 5.890720 5.460454 3.898655 15 O 4.895764 3.614845 6.191593 4.958593 2.633815 16 S 5.351290 2.416518 6.153277 4.405478 1.822980 17 H 4.152571 4.498469 5.845240 5.295347 3.688641 18 H 4.771287 1.773801 5.003167 2.991450 1.109559 19 O 5.469219 2.881802 6.292214 4.744157 2.661600 11 12 13 14 15 11 C 0.000000 12 H 2.653379 0.000000 13 H 4.635769 2.476803 0.000000 14 H 1.110939 2.594788 4.807632 0.000000 15 O 1.427121 4.045580 5.849670 1.985216 0.000000 16 S 2.666307 5.053725 6.400256 3.548474 1.688806 17 H 1.112190 2.831485 4.913820 1.814231 2.061425 18 H 3.542581 5.190174 5.835400 4.156907 2.937826 19 O 3.053405 5.147620 6.453036 4.089362 2.580291 16 17 18 19 16 S 0.000000 17 H 2.996652 0.000000 18 H 2.400951 4.379339 0.000000 19 O 1.464154 2.857727 3.569271 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 -2.958473 -0.859219 -0.130801 2 6 0 -1.718785 -1.443896 0.121533 3 6 0 -0.559194 -0.653430 0.241360 4 6 0 -0.662379 0.740790 0.099906 5 6 0 -1.917638 1.320833 -0.154107 6 6 0 -3.060077 0.530110 -0.266922 7 1 0 0.771715 -2.334710 0.052332 8 1 0 -3.846373 -1.482520 -0.223979 9 1 0 -1.646220 -2.525443 0.224277 10 6 0 0.726973 -1.342829 0.544287 11 6 0 0.515577 1.675911 0.163109 12 1 0 -2.000147 2.401671 -0.266806 13 1 0 -4.026429 0.990819 -0.462335 14 1 0 0.334817 2.523314 0.858392 15 8 0 1.706452 1.097384 0.695837 16 16 0 2.201884 -0.386864 0.060526 17 1 0 0.751243 2.072512 -0.848887 18 1 0 0.798360 -1.534027 1.634914 19 8 0 2.223155 -0.313810 -1.401650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1511085 0.7371219 0.6158026 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 343.1680872605 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001936 0.001480 -0.000335 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780020730957E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9977 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 0.000107368 -0.000114122 -0.000034286 2 6 -0.000165041 -0.000027935 0.000005868 3 6 -0.000026032 0.000172483 0.000101691 4 6 0.000116263 -0.000123463 -0.000081935 5 6 -0.000234673 -0.000071947 -0.000058976 6 6 0.000141592 0.000138996 0.000052424 7 1 -0.000064459 0.000004513 0.000023261 8 1 0.000003755 0.000024688 0.000031467 9 1 0.000006064 0.000005827 0.000031635 10 6 0.000132496 -0.000005763 -0.000199329 11 6 -0.000094067 0.000244660 0.000131221 12 1 0.000029687 -0.000003093 -0.000014640 13 1 -0.000004983 -0.000013667 -0.000029841 14 1 -0.000000513 0.000010836 0.000008817 15 8 -0.000008876 -0.000235936 -0.000270904 16 16 0.000021418 0.000075229 0.000162386 17 1 -0.000015965 0.000037296 0.000073267 18 1 0.000021624 -0.000070570 0.000036025 19 8 0.000034341 -0.000048031 0.000031849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270904 RMS 0.000099894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221188 RMS 0.000051985 Search for a local minimum. Step number 23 out of a maximum of 111 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 19 21 22 23 DE= -1.23D-05 DEPred=-3.59D-06 R= 3.44D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.5386D+00 4.8400D-01 Trust test= 3.44D+00 RLast= 1.61D-01 DXMaxT set to 9.15D-01 ITU= 1 1 1 1 -1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00045 0.00371 0.01254 0.01498 0.01653 Eigenvalues --- 0.02069 0.02090 0.02105 0.02119 0.02126 Eigenvalues --- 0.02148 0.04366 0.05121 0.05664 0.06643 Eigenvalues --- 0.07216 0.10262 0.11617 0.11926 0.12357 Eigenvalues --- 0.14148 0.15938 0.16001 0.16011 0.16023 Eigenvalues --- 0.19866 0.21923 0.22010 0.22700 0.23453 Eigenvalues --- 0.24104 0.24678 0.28222 0.31750 0.32508 Eigenvalues --- 0.32909 0.33178 0.34099 0.34890 0.34926 Eigenvalues --- 0.35010 0.35046 0.36173 0.38474 0.39395 Eigenvalues --- 0.41846 0.44356 0.45759 0.45804 0.48971 Eigenvalues --- 0.52506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.00218200D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61623 -0.89555 -0.33190 0.57673 0.03449 Iteration 1 RMS(Cart)= 0.01514406 RMS(Int)= 0.00051537 Iteration 2 RMS(Cart)= 0.00022506 RMS(Int)= 0.00048087 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00048087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 -0.00012 -0.00010 -0.00009 -0.00032 2.63335 R2 2.64500 0.00005 -0.00015 0.00032 -0.00007 2.64494 R3 2.05759 -0.00002 0.00000 -0.00001 -0.00001 2.05758 R4 2.66166 0.00007 -0.00009 0.00023 0.00024 2.66190 R5 2.05760 -0.00001 -0.00001 0.00001 0.00000 2.05760 R6 2.65539 -0.00003 0.00055 -0.00070 0.00021 2.65560 R7 2.81643 0.00009 -0.00074 0.00034 -0.00058 2.81584 R8 2.65683 0.00007 -0.00009 0.00029 0.00034 2.65717 R9 2.84467 0.00004 -0.00036 -0.00021 -0.00025 2.84442 R10 2.63421 -0.00015 -0.00010 -0.00016 -0.00036 2.63385 R11 2.05947 -0.00001 -0.00003 0.00006 0.00003 2.05950 R12 2.05648 0.00000 0.00001 0.00002 0.00004 2.05652 R13 2.09398 -0.00002 -0.00018 0.00010 -0.00008 2.09390 R14 3.44493 -0.00004 0.00147 -0.00018 0.00104 3.44597 R15 2.09676 0.00006 -0.00063 0.00018 -0.00046 2.09630 R16 2.09937 0.00001 -0.00007 0.00006 -0.00001 2.09936 R17 2.69687 0.00012 0.00132 -0.00047 0.00106 2.69793 R18 2.10173 -0.00005 -0.00043 0.00005 -0.00037 2.10136 R19 3.19138 -0.00008 -0.00456 0.00009 -0.00461 3.18677 R20 2.76685 -0.00004 -0.00046 -0.00004 -0.00049 2.76636 A1 2.09278 0.00001 0.00001 -0.00004 -0.00011 2.09266 A2 2.09520 0.00001 -0.00003 0.00015 0.00016 2.09536 A3 2.09520 -0.00002 0.00002 -0.00011 -0.00005 2.09516 A4 2.10863 -0.00001 -0.00017 0.00004 0.00013 2.10876 A5 2.08642 0.00002 0.00012 0.00009 0.00008 2.08650 A6 2.08813 0.00000 0.00005 -0.00013 -0.00021 2.08792 A7 2.08039 0.00001 0.00033 -0.00004 0.00016 2.08055 A8 2.05801 -0.00006 0.00087 -0.00012 -0.00032 2.05769 A9 2.14455 0.00005 -0.00112 0.00016 0.00023 2.14478 A10 2.08645 -0.00003 -0.00048 0.00020 -0.00063 2.08582 A11 2.15877 0.00003 0.00033 0.00015 0.00219 2.16096 A12 2.03751 0.00000 0.00026 -0.00033 -0.00142 2.03609 A13 2.10868 0.00001 0.00016 -0.00007 0.00043 2.10911 A14 2.08914 -0.00003 -0.00003 -0.00016 -0.00035 2.08879 A15 2.08536 0.00003 -0.00014 0.00022 -0.00008 2.08528 A16 2.08943 0.00002 0.00015 -0.00008 0.00003 2.08946 A17 2.09687 -0.00003 -0.00001 -0.00009 -0.00008 2.09680 A18 2.09688 0.00000 -0.00015 0.00017 0.00005 2.09693 A19 1.93763 -0.00001 0.00063 -0.00056 -0.00025 1.93738 A20 1.98417 0.00001 -0.00388 0.00071 -0.00215 1.98202 A21 1.91242 -0.00003 0.00208 0.00003 0.00188 1.91429 A22 1.89539 0.00005 0.00006 0.00009 -0.00032 1.89507 A23 1.85412 -0.00002 0.00056 -0.00043 0.00025 1.85437 A24 1.87460 -0.00001 0.00080 0.00011 0.00076 1.87536 A25 1.95282 0.00004 -0.00101 -0.00046 -0.00209 1.95073 A26 2.00075 -0.00017 0.00249 -0.00009 0.00467 2.00542 A27 1.92744 0.00005 0.00183 0.00010 0.00150 1.92893 A28 1.78377 0.00010 0.00071 -0.00024 -0.00027 1.78350 A29 1.90916 -0.00004 0.00021 -0.00022 0.00014 1.90930 A30 1.88326 0.00002 -0.00453 0.00092 -0.00429 1.87897 A31 2.04952 0.00022 0.01021 0.00029 0.01228 2.06181 A32 1.69481 -0.00006 0.00156 0.00031 0.00314 1.69795 A33 1.87856 0.00002 -0.00200 0.00020 -0.00163 1.87693 A34 1.91356 -0.00001 0.00478 -0.00028 0.00420 1.91776 D1 -0.00090 0.00000 0.00055 0.00027 0.00080 -0.00010 D2 -3.13935 -0.00001 0.00055 0.00036 0.00093 -3.13843 D3 3.13847 0.00001 0.00071 -0.00012 0.00057 3.13904 D4 0.00002 0.00000 0.00071 -0.00003 0.00069 0.00071 D5 0.00431 -0.00001 -0.00078 -0.00106 -0.00187 0.00244 D6 -3.13981 -0.00001 -0.00123 -0.00068 -0.00191 3.14147 D7 -3.13506 -0.00002 -0.00094 -0.00067 -0.00163 -3.13669 D8 0.00401 -0.00002 -0.00139 -0.00029 -0.00167 0.00234 D9 -0.00284 0.00002 0.00072 0.00106 0.00184 -0.00100 D10 3.11625 0.00000 0.00453 0.00083 0.00539 3.12163 D11 3.13561 0.00003 0.00073 0.00096 0.00172 3.13733 D12 -0.02849 0.00001 0.00453 0.00073 0.00526 -0.02323 D13 0.00315 -0.00002 -0.00176 -0.00157 -0.00339 -0.00025 D14 -3.10492 -0.00004 -0.00691 -0.00188 -0.00889 -3.11381 D15 -3.11476 0.00000 -0.00573 -0.00133 -0.00712 -3.12188 D16 0.06036 -0.00002 -0.01088 -0.00164 -0.01262 0.04774 D17 0.61271 -0.00003 -0.01288 0.00328 -0.00979 0.60292 D18 2.75586 0.00005 -0.01522 0.00350 -0.01198 2.74388 D19 -1.42985 0.00002 -0.01528 0.00413 -0.01110 -1.44095 D20 -2.55228 -0.00005 -0.00894 0.00304 -0.00610 -2.55839 D21 -0.40913 0.00002 -0.01128 0.00325 -0.00830 -0.41743 D22 1.68835 0.00000 -0.01134 0.00389 -0.00742 1.68093 D23 0.00024 0.00001 0.00155 0.00080 0.00237 0.00261 D24 -3.13886 0.00001 0.00132 0.00085 0.00216 -3.13669 D25 3.11060 0.00003 0.00633 0.00109 0.00755 3.11815 D26 -0.02850 0.00003 0.00610 0.00115 0.00734 -0.02116 D27 -2.27352 0.00006 0.03849 0.00012 0.03837 -2.23515 D28 -0.25288 0.00010 0.04034 -0.00057 0.03967 -0.21321 D29 1.87857 0.00005 0.03762 0.00065 0.03858 1.91715 D30 0.90073 0.00004 0.03348 -0.00019 0.03301 0.93374 D31 2.92137 0.00008 0.03534 -0.00088 0.03430 2.95568 D32 -1.23036 0.00002 0.03261 0.00034 0.03321 -1.19715 D33 -0.00400 0.00001 -0.00027 0.00053 0.00028 -0.00372 D34 3.14012 0.00001 0.00018 0.00015 0.00032 3.14044 D35 3.13511 0.00001 -0.00005 0.00048 0.00049 3.13559 D36 -0.00396 0.00001 0.00041 0.00009 0.00053 -0.00344 D37 0.80030 -0.00010 0.00678 -0.00281 0.00416 0.80446 D38 -1.17658 -0.00007 0.00152 -0.00268 -0.00121 -1.17779 D39 2.96648 -0.00006 0.00487 -0.00297 0.00209 2.96857 D40 0.98960 -0.00004 -0.00039 -0.00284 -0.00328 0.98632 D41 -1.31840 -0.00007 0.00599 -0.00337 0.00262 -1.31579 D42 2.98790 -0.00004 0.00073 -0.00324 -0.00275 2.98515 D43 0.86356 -0.00004 -0.04230 0.00076 -0.04111 0.82245 D44 2.97977 -0.00001 -0.04167 -0.00002 -0.04136 2.93841 D45 -1.29172 0.00000 -0.04286 -0.00001 -0.04300 -1.33472 D46 -1.07311 0.00000 0.01923 0.00090 0.01919 -1.05391 D47 0.87521 -0.00001 0.01900 0.00117 0.01994 0.89514 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.063613 0.001800 NO RMS Displacement 0.015167 0.001200 NO Predicted change in Energy=-6.000756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567834 0.016131 0.106044 2 6 0 1.837226 -0.555084 0.171061 3 6 0 2.986912 0.251467 0.280140 4 6 0 2.842866 1.648721 0.322054 5 6 0 1.557528 2.214818 0.254253 6 6 0 0.425958 1.407891 0.149243 7 1 0 4.322338 -1.355219 -0.236458 8 1 0 -0.312228 -0.619110 0.019452 9 1 0 1.941141 -1.638316 0.133984 10 6 0 4.309612 -0.428637 0.371033 11 6 0 3.999957 2.608045 0.402464 12 1 0 1.442916 3.298264 0.281900 13 1 0 -0.563530 1.858080 0.098636 14 1 0 3.877333 3.332549 1.235672 15 8 0 5.258630 2.007510 0.708045 16 16 0 5.707091 0.623315 -0.144436 17 1 0 4.114165 3.162121 -0.554866 18 1 0 4.497552 -0.741667 1.418541 19 8 0 5.574179 0.859744 -1.582983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393510 0.000000 3 C 2.436725 1.408616 0.000000 4 C 2.808519 2.427110 1.405284 0.000000 5 C 2.415716 2.785230 2.428694 1.406114 0.000000 6 C 1.399640 2.417731 2.812994 2.435017 1.393775 7 H 4.011759 2.642360 2.152133 3.394764 4.542041 8 H 1.088825 2.155746 3.422015 3.897338 3.403273 9 H 2.150337 1.088837 2.164781 3.413662 3.874050 10 C 3.777425 2.483681 1.490080 2.543454 3.817782 11 C 4.311073 3.838794 2.568012 1.505201 2.478316 12 H 3.401337 3.875056 3.415684 2.163901 1.089843 13 H 2.161670 3.404737 3.901255 3.420129 2.156471 14 H 4.819489 4.517646 3.346484 2.177177 2.755722 15 O 5.131429 4.308276 2.903014 2.472577 3.734576 16 S 5.181059 4.057587 2.778112 3.077800 4.462141 17 H 4.786494 4.419167 3.231074 2.162307 2.844020 18 H 4.211839 2.944207 2.136424 3.107125 4.328985 19 O 5.350512 4.363854 3.245794 3.422239 4.620080 6 7 8 9 10 6 C 0.000000 7 H 4.792214 0.000000 8 H 2.161134 4.699633 0.000000 9 H 3.402263 2.426411 2.475798 0.000000 10 C 4.301720 1.108044 4.639105 2.670051 0.000000 11 C 3.778618 4.027358 5.399645 4.726774 3.052591 12 H 2.150654 5.496787 4.300609 4.963863 4.702731 13 H 1.088264 5.857413 2.491163 4.301094 5.389878 14 H 4.098369 4.933595 5.886189 5.447206 3.883424 15 O 4.901685 3.616168 6.197399 4.962592 2.636100 16 S 5.347165 2.416734 6.148388 4.401689 1.823529 17 H 4.144389 4.533330 5.849830 5.314203 3.713359 18 H 4.775939 1.773745 5.010635 2.998217 1.109317 19 O 5.459418 2.878592 6.277308 4.731516 2.660307 11 12 13 14 15 11 C 0.000000 12 H 2.651300 0.000000 13 H 4.634671 2.476600 0.000000 14 H 1.110935 2.614812 4.815411 0.000000 15 O 1.427684 4.050595 5.855874 1.985473 0.000000 16 S 2.674427 5.051762 6.395656 3.548614 1.686368 17 H 1.111992 2.802549 4.899839 1.814156 2.058610 18 H 3.535617 5.190742 5.840838 4.125209 2.939731 19 O 3.078430 5.146989 6.441738 4.115686 2.581811 16 17 18 19 16 S 0.000000 17 H 3.025129 0.000000 18 H 2.401886 4.391001 0.000000 19 O 1.463893 2.913693 3.568304 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 -2.955168 -0.862379 -0.130847 2 6 0 -1.715945 -1.443600 0.130647 3 6 0 -0.557907 -0.650752 0.251232 4 6 0 -0.662506 0.742809 0.103352 5 6 0 -1.917482 1.318889 -0.161829 6 6 0 -3.057899 0.525859 -0.276556 7 1 0 0.771166 -2.334234 0.074794 8 1 0 -3.841872 -1.487377 -0.223973 9 1 0 -1.642132 -2.524414 0.240001 10 6 0 0.728539 -1.337619 0.557189 11 6 0 0.510324 1.683362 0.177238 12 1 0 -2.001026 2.398907 -0.281579 13 1 0 -4.023727 0.983815 -0.480934 14 1 0 0.330513 2.510390 0.896870 15 8 0 1.714897 1.103963 0.678818 16 16 0 2.200559 -0.385633 0.055060 17 1 0 0.732784 2.108557 -0.825881 18 1 0 0.805408 -1.517762 1.649079 19 8 0 2.213627 -0.332360 -1.407804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1430674 0.7378241 0.6162381 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 343.1103890778 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002032 -0.000471 -0.000163 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780039471082E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9977 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 0.000055558 -0.000185847 -0.000022918 2 6 -0.000110923 -0.000007043 -0.000017851 3 6 -0.000083073 0.000349468 -0.000057741 4 6 0.000236170 -0.000403428 0.000125199 5 6 -0.000141507 0.000036014 -0.000026614 6 6 0.000068128 0.000201456 0.000032417 7 1 -0.000012299 -0.000034106 0.000045752 8 1 -0.000003630 0.000012429 0.000016809 9 1 0.000006007 -0.000007158 0.000016893 10 6 0.000237835 0.000221285 -0.000047411 11 6 0.000340807 -0.000188835 -0.000246538 12 1 0.000018346 0.000012411 -0.000005475 13 1 -0.000007326 -0.000008294 -0.000017255 14 1 0.000025361 0.000053394 0.000063591 15 8 -0.000410617 -0.000057963 0.000227618 16 16 -0.000189386 0.000117893 -0.000201058 17 1 -0.000071553 -0.000018813 0.000023006 18 1 -0.000001859 -0.000051363 0.000060381 19 8 0.000043961 -0.000041499 0.000031195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410617 RMS 0.000142019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376520 RMS 0.000070724 Search for a local minimum. Step number 24 out of a maximum of 111 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 19 20 21 22 23 24 DE= -1.87D-06 DEPred=-6.00D-07 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.5386D+00 3.7061D-01 Trust test= 3.12D+00 RLast= 1.24D-01 DXMaxT set to 9.15D-01 ITU= 1 1 1 1 1 -1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00040 0.00334 0.01283 0.01498 0.01650 Eigenvalues --- 0.02067 0.02085 0.02105 0.02118 0.02126 Eigenvalues --- 0.02148 0.04314 0.05198 0.05647 0.06672 Eigenvalues --- 0.07218 0.10214 0.11643 0.11947 0.12403 Eigenvalues --- 0.14125 0.15987 0.16001 0.16012 0.16089 Eigenvalues --- 0.19779 0.21969 0.22030 0.22940 0.23490 Eigenvalues --- 0.24241 0.24680 0.28232 0.31748 0.32525 Eigenvalues --- 0.32922 0.33176 0.34125 0.34891 0.34928 Eigenvalues --- 0.35014 0.35048 0.36400 0.39031 0.40660 Eigenvalues --- 0.41910 0.44368 0.45804 0.46443 0.48751 Eigenvalues --- 0.52548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.14398669D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98758 -0.29906 0.63357 -0.22826 -0.09383 Iteration 1 RMS(Cart)= 0.00990364 RMS(Int)= 0.00018562 Iteration 2 RMS(Cart)= 0.00009496 RMS(Int)= 0.00016808 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00005 -0.00002 -0.00007 -0.00005 2.63331 R2 2.64494 0.00014 -0.00005 0.00042 0.00046 2.64540 R3 2.05758 -0.00001 -0.00004 0.00001 -0.00003 2.05755 R4 2.66190 0.00008 0.00002 0.00022 0.00020 2.66210 R5 2.05760 0.00001 0.00000 0.00002 0.00002 2.05762 R6 2.65560 -0.00035 -0.00040 -0.00018 -0.00073 2.65488 R7 2.81584 0.00004 0.00066 -0.00011 0.00058 2.81643 R8 2.65717 0.00009 -0.00018 0.00043 0.00021 2.65738 R9 2.84442 -0.00011 -0.00002 0.00028 0.00016 2.84458 R10 2.63385 -0.00009 -0.00009 -0.00003 -0.00009 2.63377 R11 2.05950 0.00001 -0.00003 0.00004 0.00001 2.05952 R12 2.05652 0.00000 -0.00005 0.00005 0.00000 2.05652 R13 2.09390 0.00000 0.00014 0.00000 0.00014 2.09404 R14 3.44597 -0.00016 -0.00078 -0.00016 -0.00088 3.44509 R15 2.09630 0.00007 0.00037 0.00001 0.00038 2.09668 R16 2.09936 0.00008 0.00002 0.00016 0.00018 2.09954 R17 2.69793 -0.00038 -0.00081 -0.00027 -0.00112 2.69681 R18 2.10136 -0.00004 0.00021 -0.00015 0.00006 2.10142 R19 3.18677 -0.00007 0.00234 -0.00038 0.00204 3.18881 R20 2.76636 -0.00004 0.00028 -0.00001 0.00027 2.76663 A1 2.09266 -0.00003 0.00001 -0.00001 0.00003 2.09269 A2 2.09536 0.00003 -0.00001 0.00009 0.00007 2.09544 A3 2.09516 0.00000 0.00000 -0.00009 -0.00010 2.09505 A4 2.10876 -0.00002 0.00007 -0.00004 -0.00007 2.10869 A5 2.08650 0.00001 -0.00012 0.00012 0.00005 2.08656 A6 2.08792 0.00000 0.00005 -0.00008 0.00002 2.08794 A7 2.08055 0.00004 -0.00026 0.00013 -0.00007 2.08047 A8 2.05769 0.00005 -0.00047 -0.00012 -0.00018 2.05751 A9 2.14478 -0.00009 0.00069 0.00000 0.00022 2.14500 A10 2.08582 0.00006 0.00037 -0.00003 0.00046 2.08628 A11 2.16096 0.00006 -0.00060 0.00006 -0.00114 2.15982 A12 2.03609 -0.00012 0.00016 -0.00003 0.00061 2.03670 A13 2.10911 -0.00002 -0.00012 -0.00005 -0.00029 2.10882 A14 2.08879 -0.00001 0.00005 -0.00009 0.00001 2.08881 A15 2.08528 0.00003 0.00008 0.00014 0.00028 2.08556 A16 2.08946 -0.00002 -0.00006 0.00000 -0.00004 2.08942 A17 2.09680 0.00000 0.00003 -0.00011 -0.00010 2.09670 A18 2.09693 0.00002 0.00004 0.00011 0.00014 2.09707 A19 1.93738 -0.00001 -0.00043 -0.00019 -0.00048 1.93689 A20 1.98202 -0.00001 0.00237 -0.00010 0.00185 1.98387 A21 1.91429 0.00001 -0.00114 0.00003 -0.00102 1.91328 A22 1.89507 0.00002 -0.00008 0.00025 0.00037 1.89544 A23 1.85437 -0.00003 -0.00033 -0.00014 -0.00052 1.85385 A24 1.87536 0.00003 -0.00056 0.00016 -0.00034 1.87502 A25 1.95073 -0.00002 0.00102 0.00025 0.00147 1.95220 A26 2.00542 0.00001 -0.00266 -0.00053 -0.00393 2.00150 A27 1.92893 -0.00001 -0.00088 0.00019 -0.00056 1.92838 A28 1.78350 -0.00005 -0.00024 0.00000 0.00002 1.78352 A29 1.90930 0.00000 -0.00015 -0.00007 -0.00027 1.90903 A30 1.87897 0.00007 0.00310 0.00016 0.00347 1.88244 A31 2.06181 -0.00004 -0.00645 0.00015 -0.00687 2.05493 A32 1.69795 -0.00007 -0.00126 -0.00045 -0.00218 1.69577 A33 1.87693 0.00009 0.00082 0.00003 0.00080 1.87773 A34 1.91776 0.00007 -0.00246 0.00066 -0.00169 1.91608 D1 -0.00010 0.00000 -0.00039 0.00010 -0.00029 -0.00039 D2 -3.13843 0.00000 -0.00054 0.00012 -0.00043 -3.13886 D3 3.13904 0.00000 -0.00022 0.00017 -0.00004 3.13899 D4 0.00071 0.00000 -0.00037 0.00019 -0.00018 0.00053 D5 0.00244 -0.00001 0.00056 -0.00050 0.00007 0.00251 D6 3.14147 -0.00001 0.00065 -0.00063 0.00001 3.14149 D7 -3.13669 -0.00001 0.00038 -0.00057 -0.00018 -3.13687 D8 0.00234 -0.00001 0.00048 -0.00071 -0.00024 0.00210 D9 -0.00100 0.00002 -0.00033 0.00075 0.00039 -0.00061 D10 3.12163 0.00001 -0.00242 0.00106 -0.00138 3.12025 D11 3.13733 0.00002 -0.00019 0.00073 0.00053 3.13786 D12 -0.02323 0.00001 -0.00227 0.00103 -0.00124 -0.02447 D13 -0.00025 -0.00002 0.00089 -0.00118 -0.00026 -0.00050 D14 -3.11381 -0.00002 0.00393 -0.00132 0.00266 -3.11115 D15 -3.12188 -0.00002 0.00309 -0.00150 0.00161 -3.12026 D16 0.04774 -0.00001 0.00613 -0.00165 0.00453 0.05227 D17 0.60292 -0.00003 0.00953 0.00020 0.00981 0.61273 D18 2.74388 -0.00002 0.01088 0.00031 0.01129 2.75517 D19 -1.44095 0.00001 0.01091 0.00047 0.01136 -1.42959 D20 -2.55839 -0.00003 0.00736 0.00052 0.00797 -2.55042 D21 -0.41743 -0.00003 0.00871 0.00063 0.00945 -0.40798 D22 1.68093 0.00001 0.00874 0.00079 0.00952 1.69045 D23 0.00261 0.00001 -0.00074 0.00079 0.00004 0.00265 D24 -3.13669 0.00001 -0.00072 0.00078 0.00007 -3.13663 D25 3.11815 0.00001 -0.00358 0.00092 -0.00271 3.11544 D26 -0.02116 0.00001 -0.00355 0.00091 -0.00267 -0.02383 D27 -2.23515 0.00002 -0.02425 0.00145 -0.02272 -2.25787 D28 -0.21321 -0.00005 -0.02561 0.00127 -0.02428 -0.23749 D29 1.91715 0.00004 -0.02414 0.00124 -0.02300 1.89415 D30 0.93374 0.00002 -0.02129 0.00131 -0.01988 0.91386 D31 2.95568 -0.00005 -0.02265 0.00113 -0.02144 2.93424 D32 -1.19715 0.00004 -0.02118 0.00110 -0.02016 -1.21731 D33 -0.00372 0.00000 0.00001 0.00006 0.00006 -0.00366 D34 3.14044 0.00000 -0.00008 0.00019 0.00012 3.14055 D35 3.13559 0.00000 -0.00002 0.00007 0.00003 3.13562 D36 -0.00344 0.00000 -0.00011 0.00020 0.00008 -0.00335 D37 0.80446 0.00006 -0.00562 0.00046 -0.00524 0.79922 D38 -1.17779 -0.00001 -0.00268 -0.00009 -0.00276 -1.18054 D39 2.96857 0.00005 -0.00454 0.00032 -0.00429 2.96428 D40 0.98632 -0.00003 -0.00160 -0.00022 -0.00181 0.98452 D41 -1.31579 0.00004 -0.00527 0.00037 -0.00489 -1.32068 D42 2.98515 -0.00004 -0.00232 -0.00018 -0.00241 2.98274 D43 0.82245 0.00012 0.02719 0.00035 0.02740 0.84985 D44 2.93841 0.00007 0.02684 0.00037 0.02712 2.96553 D45 -1.33472 0.00008 0.02777 0.00035 0.02818 -1.30654 D46 -1.05391 -0.00012 -0.01191 -0.00121 -0.01278 -1.06670 D47 0.89514 -0.00003 -0.01222 -0.00119 -0.01333 0.88182 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.037613 0.001800 NO RMS Displacement 0.009915 0.001200 NO Predicted change in Energy=-2.888154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566703 0.016077 0.109249 2 6 0 1.836228 -0.555173 0.170739 3 6 0 2.986207 0.251447 0.277571 4 6 0 2.842069 1.648250 0.321277 5 6 0 1.556632 2.214831 0.257210 6 6 0 0.424849 1.408031 0.154144 7 1 0 4.323471 -1.350520 -0.248752 8 1 0 -0.313601 -0.619027 0.024332 9 1 0 1.940100 -1.638387 0.132775 10 6 0 4.309185 -0.429045 0.366557 11 6 0 4.000483 2.606554 0.396240 12 1 0 1.442391 3.298288 0.286232 13 1 0 -0.564816 1.858131 0.106295 14 1 0 3.873240 3.345857 1.215768 15 8 0 5.251673 2.004252 0.725393 16 16 0 5.709719 0.625639 -0.133148 17 1 0 4.124269 3.143838 -0.569474 18 1 0 4.492625 -0.751739 1.412141 19 8 0 5.586051 0.873319 -1.570772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393485 0.000000 3 C 2.436747 1.408724 0.000000 4 C 2.808244 2.426819 1.404899 0.000000 5 C 2.415859 2.785421 2.428781 1.406225 0.000000 6 C 1.399884 2.417940 2.813090 2.434870 1.393730 7 H 4.013610 2.644793 2.152113 3.392949 4.541269 8 H 1.088808 2.155754 3.422074 3.897047 3.403345 9 H 2.150355 1.088845 2.164897 3.413365 3.874251 10 C 3.777633 2.483902 1.490389 2.543547 3.818191 11 C 4.310891 3.838147 2.566976 1.505287 2.478948 12 H 3.401627 3.875256 3.415653 2.164014 1.089850 13 H 2.161829 3.404879 3.901350 3.420108 2.156514 14 H 4.821308 4.523222 3.352971 2.178371 2.750405 15 O 5.126541 4.303901 2.899173 2.469056 3.730531 16 S 5.184683 4.060862 2.779609 3.078254 4.463860 17 H 4.785377 4.411998 3.221582 2.162003 2.852931 18 H 4.207129 2.938735 2.136101 3.110348 4.330642 19 O 5.362014 4.374314 3.249967 3.421959 4.623569 6 7 8 9 10 6 C 0.000000 7 H 4.792826 0.000000 8 H 2.161278 4.702350 0.000000 9 H 3.402515 2.430820 2.475889 0.000000 10 C 4.302096 1.108118 4.639328 2.670155 0.000000 11 C 3.778919 4.022284 5.399445 4.725898 3.051399 12 H 2.150793 5.495294 4.300867 4.964074 4.702975 13 H 1.088263 5.858059 2.491211 4.301272 5.390250 14 H 4.095561 4.939988 5.888078 5.454594 3.893725 15 O 4.896941 3.614556 6.192362 4.958481 2.634005 16 S 5.350190 2.416662 6.152591 4.405288 1.823064 17 H 4.149982 4.510188 5.848627 5.304095 3.698086 18 H 4.774303 1.773616 5.004341 2.989699 1.109516 19 O 5.468021 2.878768 6.291053 4.743806 2.660786 11 12 13 14 15 11 C 0.000000 12 H 2.652251 0.000000 13 H 4.635317 2.476956 0.000000 14 H 1.111030 2.602946 4.810469 0.000000 15 O 1.427089 4.046977 5.851169 1.985056 0.000000 16 S 2.669412 5.052625 6.398919 3.548495 1.687446 17 H 1.112025 2.819318 4.908892 1.814088 2.060674 18 H 3.542935 5.193681 5.839038 4.148795 2.939943 19 O 3.063864 5.147704 6.451013 4.100240 2.581316 16 17 18 19 16 S 0.000000 17 H 3.007550 0.000000 18 H 2.401335 4.386115 0.000000 19 O 1.464036 2.880045 3.568496 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 -2.957820 -0.860278 -0.129700 2 6 0 -1.718434 -1.443712 0.125893 3 6 0 -0.558919 -0.652497 0.244242 4 6 0 -0.662509 0.741199 0.100635 5 6 0 -1.917630 1.319986 -0.158484 6 6 0 -3.059402 0.528715 -0.271311 7 1 0 0.771081 -2.333650 0.053413 8 1 0 -3.845681 -1.483840 -0.221214 9 1 0 -1.645582 -2.524877 0.232467 10 6 0 0.727611 -1.341850 0.545724 11 6 0 0.513191 1.678677 0.169589 12 1 0 -1.999946 2.400466 -0.274933 13 1 0 -4.025430 0.988284 -0.471067 14 1 0 0.332257 2.517728 0.875028 15 8 0 1.708012 1.098546 0.691542 16 16 0 2.201669 -0.385923 0.058983 17 1 0 0.744709 2.087422 -0.838342 18 1 0 0.800978 -1.533643 1.636072 19 8 0 2.222535 -0.319116 -1.403379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487679 0.7371452 0.6158110 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 343.1402087257 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001566 0.000413 0.000068 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780078005620E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 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 0.000085923 -0.000042724 -0.000010187 2 6 -0.000122641 -0.000005391 -0.000011686 3 6 0.000004484 0.000067011 0.000057049 4 6 0.000013810 -0.000001350 -0.000036348 5 6 -0.000123802 -0.000048668 -0.000017880 6 6 0.000095005 0.000065727 0.000021784 7 1 -0.000022075 -0.000004590 0.000018099 8 1 -0.000000763 0.000016631 0.000010781 9 1 0.000006030 0.000007922 0.000010072 10 6 0.000065849 -0.000009296 -0.000091412 11 6 -0.000043008 0.000051765 0.000005443 12 1 0.000017175 -0.000011543 -0.000000895 13 1 0.000002014 -0.000015494 -0.000010096 14 1 -0.000019105 0.000004807 0.000005209 15 8 0.000042849 -0.000005673 -0.000030838 16 16 -0.000029841 -0.000039704 0.000002522 17 1 -0.000006503 0.000001372 0.000031784 18 1 0.000009964 -0.000028126 0.000023425 19 8 0.000024635 -0.000002675 0.000023173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123802 RMS 0.000040723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106900 RMS 0.000021454 Search for a local minimum. Step number 25 out of a maximum of 111 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 19 21 22 23 24 25 DE= -3.85D-06 DEPred=-2.89D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 1.5386D+00 2.3905D-01 Trust test= 1.33D+00 RLast= 7.97D-02 DXMaxT set to 9.15D-01 ITU= 1 1 1 1 1 1 -1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00041 0.00323 0.01097 0.01494 0.01651 Eigenvalues --- 0.02054 0.02082 0.02105 0.02112 0.02124 Eigenvalues --- 0.02147 0.04229 0.04855 0.05655 0.06564 Eigenvalues --- 0.07190 0.10160 0.11578 0.11957 0.12377 Eigenvalues --- 0.14111 0.15757 0.15995 0.16001 0.16017 Eigenvalues --- 0.19298 0.21886 0.21985 0.22153 0.23471 Eigenvalues --- 0.24093 0.24687 0.28286 0.31747 0.32519 Eigenvalues --- 0.32697 0.33174 0.34094 0.34865 0.34903 Eigenvalues --- 0.34996 0.35053 0.35462 0.37149 0.39355 Eigenvalues --- 0.41849 0.44536 0.45798 0.46215 0.48710 Eigenvalues --- 0.52859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.13882671D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15315 0.17363 -0.40916 0.18394 -0.10156 Iteration 1 RMS(Cart)= 0.00135846 RMS(Int)= 0.00003805 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00003804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63331 -0.00009 -0.00013 -0.00012 -0.00025 2.63306 R2 2.64540 0.00000 0.00002 0.00009 0.00012 2.64552 R3 2.05755 -0.00001 -0.00002 0.00000 -0.00003 2.05752 R4 2.66210 0.00004 0.00011 0.00012 0.00022 2.66232 R5 2.05762 -0.00001 0.00000 -0.00001 -0.00001 2.05761 R6 2.65488 0.00000 -0.00015 0.00001 -0.00017 2.65470 R7 2.81643 0.00004 0.00008 0.00001 0.00010 2.81653 R8 2.65738 0.00001 0.00008 0.00011 0.00018 2.65756 R9 2.84458 0.00000 -0.00008 0.00007 -0.00004 2.84455 R10 2.63377 -0.00011 -0.00017 -0.00012 -0.00029 2.63348 R11 2.05952 -0.00001 0.00000 -0.00002 -0.00002 2.05950 R12 2.05652 -0.00001 -0.00001 0.00000 -0.00001 2.05651 R13 2.09404 -0.00001 0.00003 0.00002 0.00006 2.09410 R14 3.44509 -0.00002 0.00002 -0.00015 -0.00012 3.44497 R15 2.09668 0.00003 0.00000 0.00005 0.00005 2.09673 R16 2.09954 0.00001 0.00003 0.00005 0.00008 2.09963 R17 2.69681 0.00007 -0.00002 0.00002 -0.00001 2.69680 R18 2.10142 -0.00003 -0.00006 -0.00008 -0.00015 2.10127 R19 3.18881 0.00003 -0.00063 0.00025 -0.00036 3.18845 R20 2.76663 -0.00003 -0.00005 -0.00002 -0.00007 2.76656 A1 2.09269 0.00001 -0.00003 0.00003 0.00001 2.09270 A2 2.09544 0.00001 0.00006 0.00006 0.00012 2.09556 A3 2.09505 -0.00002 -0.00003 -0.00010 -0.00013 2.09492 A4 2.10869 -0.00001 0.00004 -0.00003 -0.00001 2.10867 A5 2.08656 0.00001 0.00000 0.00008 0.00009 2.08665 A6 2.08794 0.00000 -0.00005 -0.00004 -0.00008 2.08786 A7 2.08047 -0.00001 -0.00003 0.00000 -0.00001 2.08046 A8 2.05751 -0.00002 -0.00024 -0.00008 -0.00022 2.05729 A9 2.14500 0.00003 0.00027 0.00009 0.00025 2.14526 A10 2.08628 -0.00001 -0.00004 0.00000 -0.00002 2.08626 A11 2.15982 0.00001 0.00037 -0.00003 0.00020 2.16002 A12 2.03670 0.00001 -0.00032 0.00004 -0.00016 2.03653 A13 2.10882 0.00000 0.00006 -0.00003 0.00000 2.10882 A14 2.08881 -0.00002 -0.00010 -0.00007 -0.00015 2.08865 A15 2.08556 0.00002 0.00004 0.00010 0.00015 2.08571 A16 2.08942 0.00002 -0.00001 0.00003 0.00003 2.08945 A17 2.09670 -0.00002 -0.00003 -0.00011 -0.00014 2.09655 A18 2.09707 0.00000 0.00004 0.00007 0.00011 2.09718 A19 1.93689 0.00000 -0.00026 -0.00007 -0.00029 1.93660 A20 1.98387 -0.00001 0.00016 0.00008 0.00015 1.98402 A21 1.91328 0.00000 0.00019 -0.00003 0.00018 1.91346 A22 1.89544 0.00003 -0.00007 0.00010 0.00007 1.89552 A23 1.85385 -0.00001 -0.00008 -0.00011 -0.00020 1.85365 A24 1.87502 0.00000 0.00005 0.00001 0.00008 1.87510 A25 1.95220 -0.00001 -0.00019 -0.00011 -0.00026 1.95194 A26 2.00150 -0.00003 0.00021 -0.00001 0.00003 2.00153 A27 1.92838 0.00001 0.00019 0.00001 0.00023 1.92861 A28 1.78352 0.00003 -0.00013 0.00014 0.00007 1.78359 A29 1.90903 -0.00001 -0.00003 -0.00002 -0.00007 1.90897 A30 1.88244 0.00001 -0.00008 0.00000 -0.00003 1.88241 A31 2.05493 0.00003 0.00136 -0.00030 0.00094 2.05587 A32 1.69577 0.00000 0.00036 0.00013 0.00038 1.69616 A33 1.87773 0.00003 -0.00023 0.00018 -0.00006 1.87767 A34 1.91608 -0.00001 0.00053 -0.00018 0.00038 1.91645 D1 -0.00039 0.00000 0.00012 0.00002 0.00013 -0.00026 D2 -3.13886 0.00000 0.00008 0.00001 0.00009 -3.13877 D3 3.13899 0.00000 0.00014 0.00009 0.00023 3.13922 D4 0.00053 0.00000 0.00011 0.00008 0.00019 0.00072 D5 0.00251 0.00000 -0.00045 -0.00006 -0.00051 0.00200 D6 3.14149 0.00000 -0.00047 -0.00012 -0.00058 3.14090 D7 -3.13687 -0.00001 -0.00048 -0.00013 -0.00061 -3.13748 D8 0.00210 -0.00001 -0.00049 -0.00019 -0.00068 0.00142 D9 -0.00061 0.00000 0.00058 0.00003 0.00060 -0.00001 D10 3.12025 0.00001 0.00096 0.00040 0.00136 3.12160 D11 3.13786 0.00001 0.00061 0.00003 0.00064 3.13850 D12 -0.02447 0.00001 0.00099 0.00041 0.00140 -0.02308 D13 -0.00050 0.00000 -0.00093 -0.00003 -0.00095 -0.00145 D14 -3.11115 -0.00001 -0.00155 -0.00028 -0.00181 -3.11296 D15 -3.12026 -0.00001 -0.00133 -0.00041 -0.00174 -3.12201 D16 0.05227 -0.00002 -0.00195 -0.00067 -0.00260 0.04967 D17 0.61273 -0.00001 0.00070 0.00042 0.00114 0.61387 D18 2.75517 0.00001 0.00054 0.00056 0.00112 2.75629 D19 -1.42959 0.00000 0.00084 0.00061 0.00145 -1.42814 D20 -2.55042 -0.00001 0.00110 0.00080 0.00192 -2.54850 D21 -0.40798 0.00001 0.00093 0.00094 0.00190 -0.40608 D22 1.69045 0.00001 0.00124 0.00099 0.00223 1.69268 D23 0.00265 0.00000 0.00061 -0.00002 0.00059 0.00323 D24 -3.13663 0.00000 0.00054 -0.00001 0.00053 -3.13609 D25 3.11544 0.00001 0.00119 0.00021 0.00140 3.11684 D26 -0.02383 0.00001 0.00113 0.00023 0.00134 -0.02249 D27 -2.25787 0.00001 0.00309 -0.00028 0.00282 -2.25505 D28 -0.23749 0.00002 0.00293 -0.00019 0.00275 -0.23474 D29 1.89415 0.00001 0.00313 -0.00019 0.00292 1.89707 D30 0.91386 0.00000 0.00249 -0.00053 0.00198 0.91584 D31 2.93424 0.00001 0.00233 -0.00044 0.00191 2.93615 D32 -1.21731 0.00000 0.00253 -0.00043 0.00208 -1.21523 D33 -0.00366 0.00000 0.00009 0.00006 0.00015 -0.00351 D34 3.14055 0.00000 0.00010 0.00012 0.00023 3.14078 D35 3.13562 0.00000 0.00015 0.00005 0.00020 3.13582 D36 -0.00335 0.00000 0.00017 0.00011 0.00028 -0.00308 D37 0.79922 -0.00002 -0.00087 -0.00045 -0.00134 0.79788 D38 -1.18054 -0.00002 -0.00153 -0.00036 -0.00189 -1.18243 D39 2.96428 -0.00001 -0.00114 -0.00041 -0.00156 2.96272 D40 0.98452 -0.00001 -0.00180 -0.00031 -0.00211 0.98241 D41 -1.32068 -0.00001 -0.00124 -0.00048 -0.00172 -1.32240 D42 2.98274 -0.00001 -0.00190 -0.00039 -0.00227 2.98048 D43 0.84985 -0.00001 -0.00252 0.00046 -0.00209 0.84775 D44 2.96553 -0.00002 -0.00274 0.00042 -0.00234 2.96318 D45 -1.30654 -0.00001 -0.00286 0.00046 -0.00240 -1.30894 D46 -1.06670 0.00000 0.00139 -0.00017 0.00130 -1.06540 D47 0.88182 0.00002 0.00145 0.00004 0.00150 0.88332 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004765 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-3.635947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566743 0.016030 0.110068 2 6 0 1.836123 -0.555168 0.172061 3 6 0 2.986239 0.251589 0.277940 4 6 0 2.842100 1.648322 0.320887 5 6 0 1.556607 2.214900 0.255870 6 6 0 0.424957 1.408109 0.153320 7 1 0 4.322915 -1.349937 -0.250642 8 1 0 -0.313684 -0.619009 0.026122 9 1 0 1.940030 -1.638415 0.135297 10 6 0 4.309232 -0.429143 0.365754 11 6 0 4.000235 2.606839 0.397065 12 1 0 1.442543 3.298395 0.283810 13 1 0 -0.564716 1.858075 0.104510 14 1 0 3.872846 3.344564 1.218052 15 8 0 5.251744 2.004402 0.724724 16 16 0 5.709808 0.625696 -0.133279 17 1 0 4.123589 3.146029 -0.567550 18 1 0 4.493042 -0.753329 1.410838 19 8 0 5.587126 0.872675 -1.571070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393354 0.000000 3 C 2.436725 1.408841 0.000000 4 C 2.808215 2.426830 1.404807 0.000000 5 C 2.415806 2.785395 2.428770 1.406318 0.000000 6 C 1.399949 2.417891 2.813047 2.434823 1.393578 7 H 4.013080 2.644706 2.151973 3.392494 4.540603 8 H 1.088794 2.155700 3.422111 3.897005 3.403206 9 H 2.150289 1.088840 2.164951 3.413328 3.874220 10 C 3.777536 2.483881 1.490442 2.543688 3.818374 11 C 4.310861 3.838267 2.567018 1.505269 2.478885 12 H 3.401636 3.875221 3.415561 2.163995 1.089841 13 H 2.161796 3.404752 3.901302 3.420119 2.156443 14 H 4.820485 4.522194 3.352070 2.178205 2.750799 15 O 5.126467 4.303870 2.899048 2.469061 3.730706 16 S 5.184789 4.061171 2.779728 3.078276 4.463865 17 H 4.786148 4.413432 3.222763 2.162096 2.852090 18 H 4.207106 2.938207 2.136299 3.111516 4.332088 19 O 5.363238 4.375759 3.251031 3.422908 4.624323 6 7 8 9 10 6 C 0.000000 7 H 4.792086 0.000000 8 H 2.161244 4.702010 0.000000 9 H 3.402511 2.431113 2.475951 0.000000 10 C 4.302118 1.108149 4.639261 2.669937 0.000000 11 C 3.778753 4.022403 5.399406 4.726007 3.051827 12 H 2.150741 5.494468 4.300789 4.964034 4.703101 13 H 1.088258 5.857168 2.491006 4.301180 5.390268 14 H 4.095296 4.939430 5.887073 5.453275 3.893290 15 O 4.896932 3.614644 6.192278 4.958325 2.634261 16 S 5.350137 2.416686 6.152817 4.405628 1.823001 17 H 4.149687 4.511527 5.849559 5.305924 3.699646 18 H 4.775195 1.773528 5.004008 2.988018 1.109542 19 O 5.468840 2.877806 6.292512 4.745374 2.660645 11 12 13 14 15 11 C 0.000000 12 H 2.651955 0.000000 13 H 4.635193 2.477046 0.000000 14 H 1.111074 2.604095 4.810569 0.000000 15 O 1.427083 4.047078 5.851264 1.985136 0.000000 16 S 2.669988 5.052409 6.398825 3.548629 1.687253 17 H 1.111946 2.817097 4.908227 1.814018 2.060588 18 H 3.544195 5.195402 5.840107 4.149040 2.941336 19 O 3.065796 5.148035 6.451647 4.102218 2.581464 16 17 18 19 16 S 0.000000 17 H 3.009446 0.000000 18 H 2.401359 4.388110 0.000000 19 O 1.463999 2.883944 3.568289 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 -2.957903 -0.860362 -0.129241 2 6 0 -1.718690 -1.443663 0.126779 3 6 0 -0.559004 -0.652392 0.244474 4 6 0 -0.662602 0.741169 0.100467 5 6 0 -1.917706 1.319819 -0.159548 6 6 0 -3.059335 0.528576 -0.272142 7 1 0 0.770761 -2.333248 0.050984 8 1 0 -3.845929 -1.483769 -0.220042 9 1 0 -1.645857 -2.524733 0.234280 10 6 0 0.727665 -1.342125 0.544757 11 6 0 0.512646 1.679073 0.170896 12 1 0 -1.999801 2.400221 -0.276788 13 1 0 -4.025298 0.987881 -0.472792 14 1 0 0.331270 2.516557 0.878151 15 8 0 1.707918 1.098558 0.691370 16 16 0 2.201683 -0.385744 0.059022 17 1 0 0.743744 2.090124 -0.836107 18 1 0 0.801327 -1.535736 1.634790 19 8 0 2.223635 -0.319304 -1.403304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486004 0.7370553 0.6157311 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 343.1309526854 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000036 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780082145099E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9977 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 0.000035350 -0.000027323 0.000002197 2 6 -0.000044566 -0.000004068 -0.000006046 3 6 0.000019866 0.000021730 0.000016424 4 6 0.000004239 0.000002307 -0.000006734 5 6 -0.000047215 -0.000013724 -0.000004058 6 6 0.000028239 0.000034039 0.000002687 7 1 -0.000010282 0.000002083 0.000012777 8 1 -0.000005927 0.000005756 0.000000576 9 1 0.000007071 0.000004414 0.000002989 10 6 0.000005534 -0.000012518 -0.000040174 11 6 -0.000039368 0.000012678 -0.000003640 12 1 0.000008524 -0.000003427 0.000001777 13 1 -0.000004432 -0.000007391 -0.000001874 14 1 -0.000006170 -0.000004482 -0.000000800 15 8 0.000044832 0.000026939 0.000005248 16 16 -0.000015839 -0.000033732 -0.000005598 17 1 0.000004605 0.000001412 0.000006445 18 1 0.000004359 -0.000008326 0.000009214 19 8 0.000011181 0.000003637 0.000008590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047215 RMS 0.000017989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042779 RMS 0.000009002 Search for a local minimum. Step number 26 out of a maximum of 111 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 19 21 22 23 24 25 26 DE= -4.14D-07 DEPred=-3.64D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.09D-02 DXMaxT set to 9.15D-01 ITU= 0 1 1 1 1 1 1 -1 1 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00324 0.01068 0.01494 0.01653 Eigenvalues --- 0.02039 0.02082 0.02105 0.02109 0.02125 Eigenvalues --- 0.02148 0.04144 0.04914 0.05644 0.06421 Eigenvalues --- 0.07185 0.10079 0.11459 0.11823 0.12381 Eigenvalues --- 0.13878 0.15023 0.15999 0.16002 0.16021 Eigenvalues --- 0.19404 0.21474 0.21986 0.22119 0.23470 Eigenvalues --- 0.24120 0.24681 0.27972 0.31544 0.32398 Eigenvalues --- 0.32585 0.33173 0.34015 0.34394 0.34890 Eigenvalues --- 0.34960 0.35029 0.35101 0.37146 0.39421 Eigenvalues --- 0.41936 0.44179 0.45798 0.45897 0.47997 Eigenvalues --- 0.52990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.68521833D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52203 -0.65564 0.04590 0.09297 -0.00526 Iteration 1 RMS(Cart)= 0.00048370 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00003 -0.00009 -0.00001 -0.00010 2.63296 R2 2.64552 0.00001 0.00001 0.00007 0.00008 2.64560 R3 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05753 R4 2.66232 0.00001 0.00007 0.00002 0.00009 2.66242 R5 2.05761 0.00000 -0.00001 0.00000 -0.00001 2.05760 R6 2.65470 0.00000 -0.00001 -0.00007 -0.00008 2.65462 R7 2.81653 0.00000 0.00003 -0.00004 -0.00002 2.81651 R8 2.65756 0.00001 0.00003 0.00005 0.00008 2.65764 R9 2.84455 0.00000 -0.00002 -0.00001 -0.00002 2.84452 R10 2.63348 -0.00003 -0.00010 0.00001 -0.00010 2.63339 R11 2.05950 0.00000 -0.00001 0.00001 -0.00001 2.05949 R12 2.05651 0.00000 -0.00001 0.00002 0.00001 2.05652 R13 2.09410 -0.00001 0.00002 -0.00002 0.00000 2.09410 R14 3.44497 0.00000 -0.00003 -0.00004 -0.00007 3.44490 R15 2.09673 0.00001 0.00001 0.00003 0.00004 2.09677 R16 2.09963 0.00000 0.00002 -0.00001 0.00001 2.09963 R17 2.69680 0.00004 0.00006 0.00002 0.00008 2.69688 R18 2.10127 0.00000 -0.00005 0.00001 -0.00005 2.10123 R19 3.18845 0.00003 -0.00008 0.00005 -0.00002 3.18843 R20 2.76656 -0.00001 -0.00002 -0.00001 -0.00003 2.76653 A1 2.09270 0.00000 0.00001 -0.00001 0.00000 2.09270 A2 2.09556 0.00001 0.00004 0.00004 0.00008 2.09564 A3 2.09492 -0.00001 -0.00005 -0.00003 -0.00008 2.09484 A4 2.10867 0.00000 -0.00001 0.00001 0.00000 2.10868 A5 2.08665 0.00001 0.00003 0.00005 0.00008 2.08672 A6 2.08786 -0.00001 -0.00002 -0.00005 -0.00008 2.08778 A7 2.08046 0.00000 -0.00002 0.00002 0.00000 2.08046 A8 2.05729 -0.00002 -0.00008 -0.00006 -0.00014 2.05714 A9 2.14526 0.00002 0.00010 0.00004 0.00015 2.14541 A10 2.08626 0.00000 -0.00001 0.00000 -0.00001 2.08625 A11 2.16002 0.00000 0.00006 -0.00001 0.00006 2.16008 A12 2.03653 0.00001 -0.00004 0.00000 -0.00004 2.03650 A13 2.10882 0.00000 0.00001 0.00000 0.00001 2.10883 A14 2.08865 -0.00001 -0.00005 -0.00004 -0.00009 2.08856 A15 2.08571 0.00001 0.00004 0.00004 0.00008 2.08579 A16 2.08945 0.00000 0.00002 -0.00002 0.00000 2.08945 A17 2.09655 -0.00001 -0.00005 -0.00003 -0.00008 2.09647 A18 2.09718 0.00001 0.00004 0.00005 0.00008 2.09726 A19 1.93660 0.00000 -0.00008 -0.00005 -0.00013 1.93647 A20 1.98402 -0.00001 0.00005 0.00007 0.00012 1.98414 A21 1.91346 0.00000 0.00007 -0.00002 0.00005 1.91350 A22 1.89552 0.00001 -0.00001 0.00007 0.00007 1.89559 A23 1.85365 -0.00001 -0.00005 -0.00006 -0.00011 1.85354 A24 1.87510 0.00000 0.00002 -0.00003 -0.00001 1.87508 A25 1.95194 0.00000 -0.00014 -0.00001 -0.00015 1.95179 A26 2.00153 0.00000 0.00011 0.00001 0.00013 2.00166 A27 1.92861 0.00001 0.00007 0.00005 0.00012 1.92873 A28 1.78359 0.00000 0.00006 -0.00006 -0.00001 1.78358 A29 1.90897 0.00000 -0.00001 0.00001 0.00000 1.90897 A30 1.88241 0.00000 -0.00010 0.00000 -0.00011 1.88230 A31 2.05587 -0.00001 0.00032 -0.00005 0.00027 2.05615 A32 1.69616 0.00001 0.00025 0.00008 0.00033 1.69649 A33 1.87767 0.00001 -0.00002 0.00004 0.00002 1.87769 A34 1.91645 -0.00001 0.00005 -0.00003 0.00002 1.91647 D1 -0.00026 0.00000 0.00004 0.00002 0.00005 -0.00021 D2 -3.13877 0.00000 0.00003 -0.00001 0.00002 -3.13875 D3 3.13922 0.00000 0.00008 -0.00004 0.00003 3.13926 D4 0.00072 0.00000 0.00006 -0.00007 0.00000 0.00071 D5 0.00200 0.00000 -0.00012 -0.00008 -0.00019 0.00181 D6 3.14090 0.00000 -0.00014 -0.00001 -0.00015 3.14075 D7 -3.13748 0.00000 -0.00016 -0.00002 -0.00017 -3.13765 D8 0.00142 0.00000 -0.00018 0.00005 -0.00013 0.00128 D9 -0.00001 0.00000 0.00011 0.00006 0.00017 0.00016 D10 3.12160 0.00000 0.00044 -0.00006 0.00037 3.12198 D11 3.13850 0.00000 0.00012 0.00008 0.00020 3.13870 D12 -0.02308 0.00000 0.00045 -0.00004 0.00041 -0.02267 D13 -0.00145 0.00000 -0.00018 -0.00007 -0.00025 -0.00170 D14 -3.11296 0.00000 -0.00054 -0.00003 -0.00058 -3.11354 D15 -3.12201 0.00000 -0.00052 0.00006 -0.00046 -3.12247 D16 0.04967 0.00000 -0.00089 0.00010 -0.00079 0.04888 D17 0.61387 -0.00001 0.00036 0.00024 0.00060 0.61446 D18 2.75629 0.00000 0.00032 0.00035 0.00067 2.75696 D19 -1.42814 0.00000 0.00043 0.00034 0.00077 -1.42737 D20 -2.54850 0.00000 0.00070 0.00011 0.00081 -2.54770 D21 -0.40608 0.00001 0.00066 0.00022 0.00088 -0.40519 D22 1.69268 0.00000 0.00077 0.00022 0.00098 1.69366 D23 0.00323 0.00000 0.00010 0.00001 0.00011 0.00335 D24 -3.13609 0.00000 0.00009 -0.00001 0.00008 -3.13601 D25 3.11684 0.00000 0.00044 -0.00002 0.00042 3.11726 D26 -0.02249 0.00000 0.00043 -0.00004 0.00039 -0.02210 D27 -2.25505 0.00000 0.00100 -0.00025 0.00075 -2.25430 D28 -0.23474 0.00000 0.00105 -0.00033 0.00072 -0.23402 D29 1.89707 0.00000 0.00106 -0.00029 0.00076 1.89783 D30 0.91584 0.00000 0.00064 -0.00021 0.00043 0.91627 D31 2.93615 0.00000 0.00069 -0.00029 0.00040 2.93654 D32 -1.21523 0.00000 0.00070 -0.00026 0.00044 -1.21479 D33 -0.00351 0.00000 0.00005 0.00006 0.00011 -0.00340 D34 3.14078 0.00000 0.00007 0.00000 0.00007 3.14085 D35 3.13582 0.00000 0.00006 0.00008 0.00014 3.13597 D36 -0.00308 0.00000 0.00009 0.00002 0.00011 -0.00297 D37 0.79788 0.00000 -0.00055 -0.00028 -0.00083 0.79705 D38 -1.18243 0.00000 -0.00069 -0.00030 -0.00099 -1.18342 D39 2.96272 0.00000 -0.00063 -0.00024 -0.00086 2.96185 D40 0.98241 0.00000 -0.00077 -0.00025 -0.00102 0.98138 D41 -1.32240 0.00000 -0.00068 -0.00028 -0.00096 -1.32336 D42 2.98048 0.00000 -0.00082 -0.00030 -0.00112 2.97936 D43 0.84775 -0.00001 -0.00101 0.00016 -0.00084 0.84691 D44 2.96318 -0.00001 -0.00108 0.00011 -0.00097 2.96222 D45 -1.30894 -0.00001 -0.00111 0.00010 -0.00101 -1.30994 D46 -1.06540 0.00000 0.00072 0.00013 0.00085 -1.06454 D47 0.88332 0.00002 0.00082 0.00021 0.00103 0.88435 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001895 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-4.551556D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566732 0.015996 0.110417 2 6 0 1.836077 -0.555147 0.172474 3 6 0 2.986236 0.251681 0.277979 4 6 0 2.842080 1.648379 0.320685 5 6 0 1.556536 2.214932 0.255499 6 6 0 0.424936 1.408132 0.153160 7 1 0 4.322630 -1.349643 -0.251525 8 1 0 -0.313754 -0.619013 0.026797 9 1 0 1.940072 -1.638394 0.136096 10 6 0 4.309175 -0.429187 0.365387 11 6 0 4.000118 2.606968 0.397177 12 1 0 1.442548 3.298438 0.283182 13 1 0 -0.564780 1.857996 0.104146 14 1 0 3.872587 3.344249 1.218544 15 8 0 5.251827 2.004661 0.724494 16 16 0 5.709935 0.625657 -0.132985 17 1 0 4.123420 3.146662 -0.567135 18 1 0 4.492973 -0.754115 1.410265 19 8 0 5.588129 0.872370 -1.570880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393303 0.000000 3 C 2.436724 1.408889 0.000000 4 C 2.808220 2.426837 1.404767 0.000000 5 C 2.415799 2.785387 2.428766 1.406362 0.000000 6 C 1.399992 2.417883 2.813044 2.434824 1.393527 7 H 4.012822 2.644606 2.151874 3.392284 4.540325 8 H 1.088799 2.155708 3.422154 3.897015 3.403165 9 H 2.150285 1.088835 2.164943 3.413293 3.874207 10 C 3.777443 2.483806 1.490432 2.543747 3.818438 11 C 4.310859 3.838298 2.567009 1.505256 2.478882 12 H 3.401666 3.875209 3.415513 2.163976 1.089837 13 H 2.161786 3.404709 3.901304 3.420164 2.156453 14 H 4.820155 4.521828 3.351754 2.178089 2.750801 15 O 5.126597 4.304032 2.899175 2.469187 3.730865 16 S 5.184927 4.061327 2.779799 3.078371 4.464016 17 H 4.786458 4.413882 3.223092 2.162154 2.851972 18 H 4.206905 2.937824 2.136341 3.112011 4.332596 19 O 5.364193 4.376640 3.251674 3.423594 4.625136 6 7 8 9 10 6 C 0.000000 7 H 4.791775 0.000000 8 H 2.161237 4.701844 0.000000 9 H 3.402536 2.431093 2.476048 0.000000 10 C 4.302103 1.108151 4.639197 2.669720 0.000000 11 C 3.778713 4.022387 5.399409 4.725997 3.052010 12 H 2.150744 5.494128 4.300785 4.964018 4.703137 13 H 1.088263 5.856810 2.490897 4.301167 5.390258 14 H 4.095106 4.939258 5.886693 5.452802 3.893239 15 O 4.897055 3.614882 6.192426 4.958406 2.634610 16 S 5.350267 2.416708 6.153012 4.405701 1.822965 17 H 4.149711 4.511768 5.849921 5.306440 3.700108 18 H 4.775411 1.773476 5.003685 2.987100 1.109563 19 O 5.469728 2.877416 6.293569 4.746159 2.660621 11 12 13 14 15 11 C 0.000000 12 H 2.651846 0.000000 13 H 4.635204 2.477154 0.000000 14 H 1.111077 2.604245 4.810515 0.000000 15 O 1.427126 4.047126 5.851432 1.985167 0.000000 16 S 2.670232 5.052479 6.398979 3.548693 1.687242 17 H 1.111922 2.816585 4.908207 1.814004 2.060528 18 H 3.544874 5.196017 5.840371 4.149485 2.942275 19 O 3.066571 5.148709 6.452554 4.102946 2.581458 16 17 18 19 16 S 0.000000 17 H 3.010146 0.000000 18 H 2.401331 4.388934 0.000000 19 O 1.463982 2.885357 3.568199 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 -2.958007 -0.860429 -0.129052 2 6 0 -1.718819 -1.443659 0.126973 3 6 0 -0.559076 -0.652344 0.244386 4 6 0 -0.662707 0.741164 0.100284 5 6 0 -1.917861 1.319761 -0.159852 6 6 0 -3.059437 0.528514 -0.272322 7 1 0 0.770550 -2.333053 0.049773 8 1 0 -3.846105 -1.483779 -0.219613 9 1 0 -1.645908 -2.524691 0.234754 10 6 0 0.727589 -1.342258 0.544220 11 6 0 0.512390 1.679206 0.171112 12 1 0 -1.999884 2.400150 -0.277229 13 1 0 -4.025436 0.987686 -0.473127 14 1 0 0.330794 2.516223 0.878868 15 8 0 1.707910 1.098754 0.691203 16 16 0 2.201706 -0.385701 0.059265 17 1 0 0.743422 2.090905 -0.835616 18 1 0 0.801231 -1.536739 1.634121 19 8 0 2.224543 -0.319406 -1.403037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486340 0.7369763 0.6156476 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 343.1240238363 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000030 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780082659798E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9977 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 0.000014733 -0.000011377 -0.000000675 2 6 -0.000023399 -0.000000932 -0.000002317 3 6 0.000007500 0.000011884 0.000002886 4 6 0.000005846 -0.000003082 0.000003996 5 6 -0.000019912 -0.000006031 -0.000001640 6 6 0.000011918 0.000014339 0.000002404 7 1 -0.000000527 0.000001134 0.000004502 8 1 -0.000001332 0.000002807 -0.000000285 9 1 0.000001989 0.000000705 -0.000000071 10 6 -0.000000904 -0.000006916 -0.000010086 11 6 -0.000011265 0.000000180 -0.000004425 12 1 0.000002171 -0.000000698 0.000000396 13 1 -0.000000250 -0.000003122 -0.000000176 14 1 0.000000395 -0.000000231 0.000000030 15 8 0.000007215 0.000007083 0.000005982 16 16 0.000000013 -0.000006209 -0.000001891 17 1 0.000002368 0.000000591 -0.000001325 18 1 0.000002213 -0.000001048 0.000002788 19 8 0.000001229 0.000000923 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023399 RMS 0.000006632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014105 RMS 0.000002935 Search for a local minimum. Step number 27 out of a maximum of 111 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 19 21 22 23 24 25 26 27 DE= -5.15D-08 DEPred=-4.55D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.32D-03 DXMaxT set to 9.15D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 0 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00352 0.01075 0.01498 0.01655 Eigenvalues --- 0.02031 0.02083 0.02105 0.02108 0.02126 Eigenvalues --- 0.02149 0.04043 0.04824 0.05516 0.06357 Eigenvalues --- 0.07192 0.09992 0.11092 0.11751 0.12345 Eigenvalues --- 0.13125 0.14617 0.15999 0.16003 0.16020 Eigenvalues --- 0.19519 0.21339 0.21986 0.22123 0.23433 Eigenvalues --- 0.23935 0.24668 0.27490 0.31309 0.32355 Eigenvalues --- 0.32593 0.33182 0.33759 0.34090 0.34886 Eigenvalues --- 0.34945 0.35013 0.35080 0.37221 0.39231 Eigenvalues --- 0.41982 0.43348 0.45366 0.45801 0.47757 Eigenvalues --- 0.53377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.67215324D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20655 -0.13693 -0.09604 -0.00771 0.03413 Iteration 1 RMS(Cart)= 0.00032255 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00001 -0.00002 -0.00002 -0.00004 2.63292 R2 2.64560 0.00000 0.00002 0.00001 0.00002 2.64562 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66242 0.00001 0.00002 0.00002 0.00004 2.66246 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65462 0.00000 -0.00002 -0.00001 -0.00002 2.65460 R7 2.81651 0.00000 0.00001 0.00001 0.00002 2.81653 R8 2.65764 0.00001 0.00001 0.00001 0.00002 2.65766 R9 2.84452 0.00000 0.00000 -0.00001 -0.00001 2.84451 R10 2.63339 -0.00001 -0.00003 -0.00002 -0.00004 2.63334 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09410 0.00000 0.00000 -0.00001 0.00000 2.09410 R14 3.44490 0.00000 -0.00003 0.00001 -0.00002 3.44488 R15 2.09677 0.00000 0.00002 0.00001 0.00002 2.09679 R16 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R17 2.69688 0.00001 0.00001 0.00001 0.00002 2.69690 R18 2.10123 0.00000 -0.00001 0.00001 0.00000 2.10123 R19 3.18843 0.00001 0.00007 -0.00001 0.00006 3.18849 R20 2.76653 0.00000 0.00000 0.00001 0.00001 2.76653 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09564 0.00000 0.00002 0.00001 0.00003 2.09567 A3 2.09484 0.00000 -0.00002 -0.00001 -0.00003 2.09481 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08672 0.00000 0.00002 0.00000 0.00002 2.08675 A6 2.08778 0.00000 -0.00001 -0.00001 -0.00002 2.08776 A7 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A8 2.05714 0.00000 -0.00003 -0.00002 -0.00005 2.05709 A9 2.14541 0.00000 0.00003 0.00002 0.00006 2.14546 A10 2.08625 0.00000 0.00001 0.00000 0.00000 2.08626 A11 2.16008 0.00000 -0.00002 0.00000 -0.00002 2.16006 A12 2.03650 0.00000 0.00001 0.00000 0.00001 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08856 0.00000 -0.00002 -0.00001 -0.00002 2.08854 A15 2.08579 0.00000 0.00002 0.00000 0.00003 2.08582 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09647 0.00000 -0.00002 -0.00001 -0.00003 2.09644 A18 2.09726 0.00000 0.00002 0.00001 0.00003 2.09729 A19 1.93647 0.00000 -0.00003 0.00000 -0.00003 1.93645 A20 1.98414 0.00000 0.00006 0.00003 0.00009 1.98423 A21 1.91350 0.00000 -0.00001 0.00000 -0.00002 1.91349 A22 1.89559 0.00000 0.00002 -0.00001 0.00001 1.89560 A23 1.85354 0.00000 -0.00003 0.00000 -0.00004 1.85351 A24 1.87508 0.00000 -0.00001 -0.00002 -0.00004 1.87505 A25 1.95179 0.00000 -0.00002 0.00003 0.00002 1.95181 A26 2.00166 0.00000 -0.00003 -0.00003 -0.00006 2.00160 A27 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A28 1.78358 0.00000 0.00001 -0.00002 -0.00001 1.78357 A29 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.88230 0.00000 0.00003 -0.00001 0.00003 1.88233 A31 2.05615 0.00000 -0.00012 0.00001 -0.00011 2.05604 A32 1.69649 0.00000 0.00005 0.00002 0.00007 1.69656 A33 1.87769 0.00000 0.00003 -0.00003 0.00001 1.87769 A34 1.91647 0.00000 -0.00007 0.00000 -0.00007 1.91640 D1 -0.00021 0.00000 0.00000 -0.00003 -0.00003 -0.00023 D2 -3.13875 0.00000 -0.00001 -0.00001 -0.00002 -3.13877 D3 3.13926 0.00000 0.00000 -0.00002 -0.00001 3.13925 D4 0.00071 0.00000 -0.00001 0.00000 0.00000 0.00071 D5 0.00181 0.00000 -0.00001 0.00004 0.00002 0.00183 D6 3.14075 0.00000 -0.00001 0.00001 0.00000 3.14075 D7 -3.13765 0.00000 -0.00002 0.00003 0.00001 -3.13765 D8 0.00128 0.00000 -0.00001 0.00000 -0.00001 0.00127 D9 0.00016 0.00000 0.00000 0.00000 0.00001 0.00017 D10 3.12198 0.00000 0.00002 0.00000 0.00002 3.12200 D11 3.13870 0.00000 0.00001 -0.00002 0.00000 3.13870 D12 -0.02267 0.00000 0.00003 -0.00002 0.00002 -0.02265 D13 -0.00170 0.00000 0.00000 0.00001 0.00002 -0.00169 D14 -3.11354 0.00000 -0.00001 0.00007 0.00006 -3.11348 D15 -3.12247 0.00000 -0.00002 0.00002 0.00000 -3.12247 D16 0.04888 0.00000 -0.00003 0.00007 0.00004 0.04892 D17 0.61446 0.00000 0.00028 0.00012 0.00040 0.61486 D18 2.75696 0.00000 0.00033 0.00014 0.00046 2.75743 D19 -1.42737 0.00000 0.00034 0.00013 0.00047 -1.42690 D20 -2.54770 0.00000 0.00030 0.00012 0.00042 -2.54728 D21 -0.40519 0.00000 0.00035 0.00013 0.00048 -0.40471 D22 1.69366 0.00000 0.00036 0.00012 0.00048 1.69415 D23 0.00335 0.00000 -0.00002 0.00000 -0.00002 0.00333 D24 -3.13601 0.00000 -0.00002 0.00001 -0.00002 -3.13603 D25 3.11726 0.00000 0.00000 -0.00006 -0.00006 3.11720 D26 -0.02210 0.00000 -0.00001 -0.00005 -0.00006 -0.02216 D27 -2.25430 0.00000 -0.00036 -0.00020 -0.00055 -2.25485 D28 -0.23402 0.00000 -0.00037 -0.00022 -0.00059 -0.23461 D29 1.89783 0.00000 -0.00035 -0.00023 -0.00058 1.89725 D30 0.91627 0.00000 -0.00037 -0.00014 -0.00051 0.91575 D31 2.93654 0.00000 -0.00039 -0.00016 -0.00055 2.93600 D32 -1.21479 0.00000 -0.00036 -0.00018 -0.00054 -1.21533 D33 -0.00340 0.00000 0.00002 -0.00002 0.00000 -0.00340 D34 3.14085 0.00000 0.00002 0.00000 0.00002 3.14087 D35 3.13597 0.00000 0.00003 -0.00003 0.00000 3.13596 D36 -0.00297 0.00000 0.00002 0.00000 0.00002 -0.00295 D37 0.79705 0.00000 -0.00027 -0.00018 -0.00044 0.79660 D38 -1.18342 0.00000 -0.00022 -0.00017 -0.00039 -1.18382 D39 2.96185 0.00000 -0.00024 -0.00016 -0.00040 2.96145 D40 0.98138 0.00000 -0.00020 -0.00016 -0.00035 0.98103 D41 -1.32336 0.00000 -0.00028 -0.00018 -0.00046 -1.32381 D42 2.97936 0.00000 -0.00023 -0.00018 -0.00041 2.97895 D43 0.84691 0.00000 0.00036 0.00015 0.00051 0.84742 D44 2.96222 0.00000 0.00033 0.00016 0.00050 2.96271 D45 -1.30994 0.00000 0.00035 0.00016 0.00050 -1.30944 D46 -1.06454 0.00000 -0.00005 0.00003 -0.00002 -1.06456 D47 0.88435 0.00000 -0.00001 0.00001 0.00000 0.88434 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-2.829375D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6872 -DE/DX = 0.0 ! ! R20 R(16,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0714 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6211 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2015 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8655 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9227 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5334 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7635 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6826 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6657 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5071 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1188 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1644 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9516 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6828 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6357 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.609 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.2003 -DE/DX = 0.0 ! ! A24 A(16,10,18) 107.4344 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8294 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6866 -DE/DX = 0.0 ! ! A27 A(4,11,17) 110.508 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1914 -DE/DX = 0.0 ! ! A29 A(14,11,17) 109.3759 -DE/DX = 0.0 ! ! A30 A(15,11,17) 107.848 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8085 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2018 -DE/DX = 0.0 ! ! A33 A(10,16,19) 107.5835 -DE/DX = 0.0 ! ! A34 A(15,16,19) 109.8058 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0118 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.837 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0409 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1037 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9515 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7744 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0735 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0092 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8762 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8344 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2987 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0976 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3928 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9042 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8005 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2061 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 157.9624 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7821 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9722 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.2159 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.0396 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1918 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6802 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6057 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2663 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.1618 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4085 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 108.7378 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4982 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.2515 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -69.6022 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1947 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9575 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6776 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1702 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6674 -DE/DX = 0.0 ! ! D38 D(3,10,16,19) -67.8052 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.7018 -DE/DX = 0.0 ! ! D40 D(7,10,16,19) 56.2292 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -75.8227 -DE/DX = 0.0 ! ! D42 D(18,10,16,19) 170.7047 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.5244 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.7225 -DE/DX = 0.0 ! ! D45 D(17,11,15,16) -75.0542 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -60.9938 -DE/DX = 0.0 ! ! D47 D(11,15,16,19) 50.6694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566732 0.015996 0.110417 2 6 0 1.836077 -0.555147 0.172474 3 6 0 2.986236 0.251681 0.277979 4 6 0 2.842080 1.648379 0.320685 5 6 0 1.556536 2.214932 0.255499 6 6 0 0.424936 1.408132 0.153160 7 1 0 4.322630 -1.349643 -0.251525 8 1 0 -0.313754 -0.619013 0.026797 9 1 0 1.940072 -1.638394 0.136096 10 6 0 4.309175 -0.429187 0.365387 11 6 0 4.000118 2.606968 0.397177 12 1 0 1.442548 3.298438 0.283182 13 1 0 -0.564780 1.857996 0.104146 14 1 0 3.872587 3.344249 1.218544 15 8 0 5.251827 2.004661 0.724494 16 16 0 5.709935 0.625657 -0.132985 17 1 0 4.123420 3.146662 -0.567135 18 1 0 4.492973 -0.754115 1.410265 19 8 0 5.588129 0.872370 -1.570880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393303 0.000000 3 C 2.436724 1.408889 0.000000 4 C 2.808220 2.426837 1.404767 0.000000 5 C 2.415799 2.785387 2.428766 1.406362 0.000000 6 C 1.399992 2.417883 2.813044 2.434824 1.393527 7 H 4.012822 2.644606 2.151874 3.392284 4.540325 8 H 1.088799 2.155708 3.422154 3.897015 3.403165 9 H 2.150285 1.088835 2.164943 3.413293 3.874207 10 C 3.777443 2.483806 1.490432 2.543747 3.818438 11 C 4.310859 3.838298 2.567009 1.505256 2.478882 12 H 3.401666 3.875209 3.415513 2.163976 1.089837 13 H 2.161786 3.404709 3.901304 3.420164 2.156453 14 H 4.820155 4.521828 3.351754 2.178089 2.750801 15 O 5.126597 4.304032 2.899175 2.469187 3.730865 16 S 5.184927 4.061327 2.779799 3.078371 4.464016 17 H 4.786458 4.413882 3.223092 2.162154 2.851972 18 H 4.206905 2.937824 2.136341 3.112011 4.332596 19 O 5.364193 4.376640 3.251674 3.423594 4.625136 6 7 8 9 10 6 C 0.000000 7 H 4.791775 0.000000 8 H 2.161237 4.701844 0.000000 9 H 3.402536 2.431093 2.476048 0.000000 10 C 4.302103 1.108151 4.639197 2.669720 0.000000 11 C 3.778713 4.022387 5.399409 4.725997 3.052010 12 H 2.150744 5.494128 4.300785 4.964018 4.703137 13 H 1.088263 5.856810 2.490897 4.301167 5.390258 14 H 4.095106 4.939258 5.886693 5.452802 3.893239 15 O 4.897055 3.614882 6.192426 4.958406 2.634610 16 S 5.350267 2.416708 6.153012 4.405701 1.822965 17 H 4.149711 4.511768 5.849921 5.306440 3.700108 18 H 4.775411 1.773476 5.003685 2.987100 1.109563 19 O 5.469728 2.877416 6.293569 4.746159 2.660621 11 12 13 14 15 11 C 0.000000 12 H 2.651846 0.000000 13 H 4.635204 2.477154 0.000000 14 H 1.111077 2.604245 4.810515 0.000000 15 O 1.427126 4.047126 5.851432 1.985167 0.000000 16 S 2.670232 5.052479 6.398979 3.548693 1.687242 17 H 1.111922 2.816585 4.908207 1.814004 2.060528 18 H 3.544874 5.196017 5.840371 4.149485 2.942275 19 O 3.066571 5.148709 6.452554 4.102946 2.581458 16 17 18 19 16 S 0.000000 17 H 3.010146 0.000000 18 H 2.401331 4.388934 0.000000 19 O 1.463982 2.885357 3.568199 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 -2.958007 -0.860429 -0.129052 2 6 0 -1.718819 -1.443659 0.126973 3 6 0 -0.559076 -0.652344 0.244386 4 6 0 -0.662707 0.741164 0.100284 5 6 0 -1.917861 1.319761 -0.159852 6 6 0 -3.059437 0.528514 -0.272322 7 1 0 0.770550 -2.333053 0.049773 8 1 0 -3.846105 -1.483779 -0.219613 9 1 0 -1.645908 -2.524691 0.234754 10 6 0 0.727589 -1.342258 0.544220 11 6 0 0.512390 1.679206 0.171112 12 1 0 -1.999884 2.400150 -0.277229 13 1 0 -4.025436 0.987686 -0.473127 14 1 0 0.330794 2.516223 0.878868 15 8 0 1.707910 1.098754 0.691203 16 16 0 2.201706 -0.385701 0.059265 17 1 0 0.743422 2.090905 -0.835616 18 1 0 0.801231 -1.536739 1.634121 19 8 0 2.224543 -0.319406 -1.403037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486340 0.7369763 0.6156476 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51514 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01028 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201226 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896934 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092857 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158014 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 H 0.807127 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606986 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019408 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844782 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572273 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784056 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852911 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805157 19 O 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.691576 Mulliken charges: 1 1 C -0.119036 2 C -0.201226 3 C 0.103066 4 C -0.092857 5 C -0.142146 6 C -0.158014 7 H 0.192873 8 H 0.145599 9 H 0.152072 10 C -0.606986 11 C -0.019408 12 H 0.147639 13 H 0.149181 14 H 0.155218 15 O -0.572273 16 S 1.215944 17 H 0.147089 18 H 0.194843 19 O -0.691576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049154 3 C 0.103066 4 C -0.092857 5 C 0.005493 6 C -0.008833 10 C -0.219270 11 C 0.282899 15 O -0.572273 16 S 1.215944 19 O -0.691576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4414 Y= -0.9221 Z= 2.6679 Tot= 3.1695 N-N= 3.431240238363D+02 E-N=-6.145786250300D+02 KE=-3.440791012315D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|CJC415|26-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.5667319563,0.0159957719,0.1104174017|C,1.836077 3916,-0.5551473416,0.1724736829|C,2.9862361785,0.251681458,0.277979260 7|C,2.8420798828,1.6483793893,0.3206846827|C,1.5565358292,2.2149323754 ,0.2554989023|C,0.4249359223,1.4081319653,0.1531602675|H,4.3226300568, -1.349642834,-0.2515247827|H,-0.3137539431,-0.6190126459,0.0267965724| H,1.9400717773,-1.6383940967,0.1360962435|C,4.3091747364,-0.4291874228 ,0.3653866545|C,4.0001176361,2.606967807,0.3971767234|H,1.4425478217,3 .2984383253,0.2831822417|H,-0.5647795945,1.8579955126,0.104146137|H,3. 8725871522,3.3442493383,1.2185444395|O,5.2518274298,2.0046609403,0.724 4944908|S,5.7099349229,0.6256574144,-0.1329854552|H,4.1234201657,3.146 6622562,-0.567135273|H,4.4929734494,-0.7541145337,1.4102652011|O,5.588 1292687,0.8723696407,-1.5708799106||Version=EM64W-G09RevD.01|State=1-A |HF=-0.0780083|RMSD=6.077e-009|RMSF=6.632e-006|Dipole=-0.4544033,-0.50 70322,1.0446947|PG=C01 [X(C8H8O2S1)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 10:50:28 2018. 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5667319563,0.0159957719,0.1104174017 C,0,1.8360773916,-0.5551473416,0.1724736829 C,0,2.9862361785,0.251681458,0.2779792607 C,0,2.8420798828,1.6483793893,0.3206846827 C,0,1.5565358292,2.2149323754,0.2554989023 C,0,0.4249359223,1.4081319653,0.1531602675 H,0,4.3226300568,-1.349642834,-0.2515247827 H,0,-0.3137539431,-0.6190126459,0.0267965724 H,0,1.9400717773,-1.6383940967,0.1360962435 C,0,4.3091747364,-0.4291874228,0.3653866545 C,0,4.0001176361,2.606967807,0.3971767234 H,0,1.4425478217,3.2984383253,0.2831822417 H,0,-0.5647795945,1.8579955126,0.104146137 H,0,3.8725871522,3.3442493383,1.2185444395 O,0,5.2518274298,2.0046609403,0.7244944908 S,0,5.7099349229,0.6256574144,-0.1329854552 H,0,4.1234201657,3.1466622562,-0.567135273 H,0,4.4929734494,-0.7541145337,1.4102652011 O,0,5.5881292687,0.8723696407,-1.5708799106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6872 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.903 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0714 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0255 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8182 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5604 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6211 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2015 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8655 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9227 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5334 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7635 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6826 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6657 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5071 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7166 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1188 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1644 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9516 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6828 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.6357 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.609 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.2003 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 107.4344 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8294 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6866 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 110.508 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.1914 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 109.3759 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 107.848 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.8085 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.2018 calculate D2E/DX2 analytically ! ! A33 A(10,16,19) 107.5835 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 109.8058 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0118 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.837 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8662 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0409 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1037 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9515 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7744 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0735 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0092 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8762 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8344 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2987 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0976 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3928 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9042 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8005 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2061 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 157.9624 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -81.7821 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.9722 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -23.2159 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 97.0396 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1918 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6802 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6057 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2663 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.1618 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -13.4085 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 108.7378 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4982 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 168.2515 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -69.6022 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1947 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9575 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6776 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1702 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 45.6674 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,19) -67.8052 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 169.7018 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,19) 56.2292 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -75.8227 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,19) 170.7047 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 48.5244 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 169.7225 calculate D2E/DX2 analytically ! ! D45 D(17,11,15,16) -75.0542 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -60.9938 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,19) 50.6694 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 0.566732 0.015996 0.110417 2 6 0 1.836077 -0.555147 0.172474 3 6 0 2.986236 0.251681 0.277979 4 6 0 2.842080 1.648379 0.320685 5 6 0 1.556536 2.214932 0.255499 6 6 0 0.424936 1.408132 0.153160 7 1 0 4.322630 -1.349643 -0.251525 8 1 0 -0.313754 -0.619013 0.026797 9 1 0 1.940072 -1.638394 0.136096 10 6 0 4.309175 -0.429187 0.365387 11 6 0 4.000118 2.606968 0.397177 12 1 0 1.442548 3.298438 0.283182 13 1 0 -0.564780 1.857996 0.104146 14 1 0 3.872587 3.344249 1.218544 15 8 0 5.251827 2.004661 0.724494 16 16 0 5.709935 0.625657 -0.132985 17 1 0 4.123420 3.146662 -0.567135 18 1 0 4.492973 -0.754115 1.410265 19 8 0 5.588129 0.872370 -1.570880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393303 0.000000 3 C 2.436724 1.408889 0.000000 4 C 2.808220 2.426837 1.404767 0.000000 5 C 2.415799 2.785387 2.428766 1.406362 0.000000 6 C 1.399992 2.417883 2.813044 2.434824 1.393527 7 H 4.012822 2.644606 2.151874 3.392284 4.540325 8 H 1.088799 2.155708 3.422154 3.897015 3.403165 9 H 2.150285 1.088835 2.164943 3.413293 3.874207 10 C 3.777443 2.483806 1.490432 2.543747 3.818438 11 C 4.310859 3.838298 2.567009 1.505256 2.478882 12 H 3.401666 3.875209 3.415513 2.163976 1.089837 13 H 2.161786 3.404709 3.901304 3.420164 2.156453 14 H 4.820155 4.521828 3.351754 2.178089 2.750801 15 O 5.126597 4.304032 2.899175 2.469187 3.730865 16 S 5.184927 4.061327 2.779799 3.078371 4.464016 17 H 4.786458 4.413882 3.223092 2.162154 2.851972 18 H 4.206905 2.937824 2.136341 3.112011 4.332596 19 O 5.364193 4.376640 3.251674 3.423594 4.625136 6 7 8 9 10 6 C 0.000000 7 H 4.791775 0.000000 8 H 2.161237 4.701844 0.000000 9 H 3.402536 2.431093 2.476048 0.000000 10 C 4.302103 1.108151 4.639197 2.669720 0.000000 11 C 3.778713 4.022387 5.399409 4.725997 3.052010 12 H 2.150744 5.494128 4.300785 4.964018 4.703137 13 H 1.088263 5.856810 2.490897 4.301167 5.390258 14 H 4.095106 4.939258 5.886693 5.452802 3.893239 15 O 4.897055 3.614882 6.192426 4.958406 2.634610 16 S 5.350267 2.416708 6.153012 4.405701 1.822965 17 H 4.149711 4.511768 5.849921 5.306440 3.700108 18 H 4.775411 1.773476 5.003685 2.987100 1.109563 19 O 5.469728 2.877416 6.293569 4.746159 2.660621 11 12 13 14 15 11 C 0.000000 12 H 2.651846 0.000000 13 H 4.635204 2.477154 0.000000 14 H 1.111077 2.604245 4.810515 0.000000 15 O 1.427126 4.047126 5.851432 1.985167 0.000000 16 S 2.670232 5.052479 6.398979 3.548693 1.687242 17 H 1.111922 2.816585 4.908207 1.814004 2.060528 18 H 3.544874 5.196017 5.840371 4.149485 2.942275 19 O 3.066571 5.148709 6.452554 4.102946 2.581458 16 17 18 19 16 S 0.000000 17 H 3.010146 0.000000 18 H 2.401331 4.388934 0.000000 19 O 1.463982 2.885357 3.568199 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 -2.958007 -0.860429 -0.129052 2 6 0 -1.718819 -1.443659 0.126973 3 6 0 -0.559076 -0.652344 0.244386 4 6 0 -0.662707 0.741164 0.100284 5 6 0 -1.917861 1.319761 -0.159852 6 6 0 -3.059437 0.528514 -0.272322 7 1 0 0.770550 -2.333053 0.049773 8 1 0 -3.846105 -1.483779 -0.219613 9 1 0 -1.645908 -2.524691 0.234754 10 6 0 0.727589 -1.342258 0.544220 11 6 0 0.512390 1.679206 0.171112 12 1 0 -1.999884 2.400150 -0.277229 13 1 0 -4.025436 0.987686 -0.473127 14 1 0 0.330794 2.516223 0.878868 15 8 0 1.707910 1.098754 0.691203 16 16 0 2.201706 -0.385701 0.059265 17 1 0 0.743422 2.090905 -0.835616 18 1 0 0.801231 -1.536739 1.634121 19 8 0 2.224543 -0.319406 -1.403037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486340 0.7369763 0.6156476 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 343.1240238363 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\endo product.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=1902523. 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) = -0.780082659807E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51514 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01028 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201226 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896934 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092857 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158014 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 H 0.807127 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606986 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019408 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844782 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572273 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784056 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852911 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805157 19 O 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.691576 Mulliken charges: 1 1 C -0.119036 2 C -0.201226 3 C 0.103066 4 C -0.092857 5 C -0.142146 6 C -0.158014 7 H 0.192873 8 H 0.145599 9 H 0.152072 10 C -0.606986 11 C -0.019408 12 H 0.147639 13 H 0.149181 14 H 0.155218 15 O -0.572273 16 S 1.215944 17 H 0.147089 18 H 0.194843 19 O -0.691576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049154 3 C 0.103066 4 C -0.092857 5 C 0.005493 6 C -0.008833 10 C -0.219270 11 C 0.282899 15 O -0.572273 16 S 1.215944 19 O -0.691576 APT charges: 1 1 C -0.133457 2 C -0.242704 3 C 0.192392 4 C -0.109811 5 C -0.124414 6 C -0.241843 7 H 0.217855 8 H 0.180704 9 H 0.178505 10 C -0.813800 11 C 0.083897 12 H 0.170477 13 H 0.188372 14 H 0.131699 15 O -0.781170 16 S 1.564307 17 H 0.113361 18 H 0.200786 19 O -0.775145 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047247 2 C -0.064199 3 C 0.192392 4 C -0.109811 5 C 0.046063 6 C -0.053471 10 C -0.395159 11 C 0.328958 15 O -0.781170 16 S 1.564307 19 O -0.775145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4414 Y= -0.9221 Z= 2.6679 Tot= 3.1695 N-N= 3.431240238363D+02 E-N=-6.145786250248D+02 KE=-3.440791012311D+01 Exact polarizability: 119.833 0.597 102.527 1.179 -0.677 50.099 Approx polarizability: 87.918 -0.838 93.851 3.001 -0.608 44.300 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5978 -0.5967 -0.1199 0.1333 0.9335 1.2430 Low frequencies --- 27.8971 97.2207 141.2903 Diagonal vibrational polarizability: 184.4484062 48.9785454 59.0680049 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 -- 27.8970 97.2207 141.2903 Red. masses -- 4.1154 5.3663 2.9701 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6942 9.0874 11.3930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.13 -0.01 0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 0.01 0.02 -0.04 0.01 0.22 -0.04 0.02 0.12 3 6 -0.03 -0.01 -0.09 0.01 -0.03 0.05 -0.03 0.01 0.03 4 6 -0.02 -0.01 -0.09 0.05 -0.04 -0.08 -0.03 0.01 0.02 5 6 -0.04 0.01 0.03 0.09 -0.03 -0.24 -0.02 -0.01 -0.09 6 6 -0.06 0.03 0.14 0.06 0.00 -0.14 -0.02 -0.01 -0.09 7 1 -0.01 0.05 -0.43 -0.02 -0.02 -0.16 -0.03 0.06 -0.25 8 1 -0.09 0.04 0.22 -0.05 0.05 0.28 -0.05 0.01 0.15 9 1 -0.06 0.01 0.02 -0.09 0.02 0.41 -0.05 0.03 0.21 10 6 -0.02 -0.06 -0.21 0.01 -0.07 -0.06 -0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 0.06 -0.05 0.01 -0.08 0.05 0.22 12 1 -0.03 0.01 0.03 0.14 -0.05 -0.42 -0.01 -0.02 -0.18 13 1 -0.07 0.04 0.22 0.09 0.00 -0.27 0.00 -0.02 -0.19 14 1 -0.01 0.11 -0.37 0.00 -0.03 -0.04 -0.10 -0.19 0.50 15 8 -0.08 -0.01 0.02 -0.03 -0.10 0.19 0.02 0.01 -0.06 16 16 0.03 0.00 0.08 -0.01 -0.02 -0.03 0.01 0.02 -0.03 17 1 0.09 -0.24 -0.26 0.20 -0.10 0.02 -0.17 0.39 0.34 18 1 -0.07 -0.31 -0.25 0.07 -0.17 -0.08 0.04 -0.16 -0.14 19 8 0.25 0.06 0.08 -0.14 0.29 -0.03 0.18 -0.11 -0.03 4 5 6 A A A Frequencies -- 225.5096 254.8785 294.3525 Red. masses -- 3.1032 3.3800 7.3414 Frc consts -- 0.0930 0.1294 0.3748 IR Inten -- 5.3583 3.3110 19.6222 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 2 6 -0.04 0.02 0.16 -0.03 0.01 0.00 0.16 0.08 0.05 3 6 -0.03 0.01 0.18 -0.05 0.02 0.02 0.08 0.19 -0.01 4 6 -0.04 0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 -0.02 5 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 -0.12 0.07 0.01 6 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 -0.02 -0.07 -0.02 7 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 -0.06 0.11 -0.17 8 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 -0.01 9 1 -0.07 0.03 0.28 -0.02 0.01 0.00 0.27 0.09 0.12 10 6 0.00 -0.03 -0.04 -0.02 0.13 0.16 0.04 0.08 -0.09 11 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 0.07 -0.02 12 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 -0.24 0.06 0.05 13 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 -0.07 -0.19 -0.06 14 1 0.11 0.15 -0.27 0.04 -0.05 0.02 0.08 0.23 -0.21 15 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 -0.23 -0.18 0.32 16 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 0.03 0.03 -0.07 17 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 0.29 -0.16 -0.05 18 1 0.11 -0.22 -0.09 0.03 0.61 0.26 0.04 -0.01 -0.10 19 8 0.06 0.05 -0.02 0.22 0.13 -0.06 -0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 338.9648 393.0095 410.1089 Red. masses -- 5.8797 9.0013 2.4860 Frc consts -- 0.3980 0.8191 0.2463 IR Inten -- 20.3291 26.3218 12.0965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 -0.05 -0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 -0.22 0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 4 6 0.01 -0.21 0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 5 6 0.11 -0.02 0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 0.02 0.14 -0.01 0.20 0.05 0.11 -0.03 0.00 0.03 7 1 0.26 -0.04 0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 8 1 -0.16 0.24 -0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 -0.06 -0.03 0.10 -0.06 -0.09 0.09 -0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 11 6 -0.07 -0.13 -0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 12 1 0.28 -0.01 0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 13 1 0.08 0.26 -0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 14 1 -0.20 -0.02 -0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 15 8 -0.09 0.02 0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 16 16 0.07 0.19 -0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 17 1 -0.04 -0.26 -0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 18 1 0.18 0.19 0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 19 8 0.02 -0.16 -0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0448 454.8196 568.7258 Red. masses -- 6.2590 2.6996 6.2542 Frc consts -- 0.7044 0.3290 1.1919 IR Inten -- 21.7312 1.4264 1.5792 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.08 0.02 0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 0.03 0.06 -0.01 -0.08 -0.03 0.31 -0.07 3 6 0.14 -0.02 0.12 0.06 -0.02 -0.13 0.18 0.00 0.05 4 6 -0.11 -0.05 -0.06 -0.04 0.00 0.12 0.14 0.01 -0.03 5 6 -0.07 0.07 -0.06 -0.01 0.04 0.09 -0.04 -0.29 0.06 6 6 -0.10 0.14 0.07 0.05 0.02 -0.19 -0.25 -0.03 -0.08 7 1 0.08 -0.04 -0.09 0.07 -0.10 0.16 0.06 -0.21 0.12 8 1 0.17 0.06 -0.25 -0.04 0.08 0.57 -0.09 -0.17 0.13 9 1 -0.02 0.09 0.02 0.04 -0.02 -0.19 -0.05 0.28 -0.11 10 6 0.16 -0.11 0.05 0.03 -0.03 0.00 0.10 -0.21 0.10 11 6 -0.21 -0.03 -0.02 -0.06 0.01 0.00 0.08 0.16 -0.02 12 1 0.05 0.07 -0.12 0.00 0.06 0.23 -0.06 -0.26 0.17 13 1 -0.15 0.09 0.24 0.10 -0.04 -0.56 -0.14 0.14 -0.14 14 1 -0.16 -0.22 0.25 0.02 0.08 -0.07 0.02 0.15 -0.03 15 8 -0.22 -0.13 -0.17 -0.07 -0.01 -0.05 0.01 0.06 0.06 16 16 0.16 -0.06 0.04 0.00 -0.02 0.01 -0.01 -0.01 -0.03 17 1 -0.28 0.24 0.08 -0.14 -0.09 -0.07 0.14 0.18 0.01 18 1 0.19 -0.27 0.01 -0.06 0.13 0.04 0.16 -0.22 0.09 19 8 -0.09 0.07 0.04 -0.01 0.01 0.02 0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 613.9225 639.1799 663.1907 Red. masses -- 6.2186 3.4188 5.8239 Frc consts -- 1.3809 0.8229 1.5092 IR Inten -- 36.0532 26.2150 68.2156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 0.01 0.02 0.01 0.08 0.02 0.00 0.06 2 6 -0.15 -0.04 -0.05 0.03 -0.01 -0.08 -0.02 -0.10 -0.06 3 6 -0.14 0.03 0.09 -0.03 0.03 0.19 -0.08 0.00 0.19 4 6 0.17 0.06 0.02 0.00 -0.02 -0.22 -0.01 -0.04 -0.19 5 6 0.18 -0.07 0.07 -0.05 0.05 0.07 -0.02 0.07 0.05 6 6 0.19 -0.10 0.02 -0.01 0.00 -0.08 0.05 0.02 -0.05 7 1 -0.12 0.12 -0.07 -0.06 0.15 -0.23 -0.17 0.10 -0.20 8 1 -0.28 0.02 -0.01 0.00 0.01 0.22 -0.05 0.09 0.12 9 1 -0.02 -0.05 -0.24 0.09 -0.04 -0.36 0.01 -0.12 -0.34 10 6 -0.08 0.08 -0.01 -0.03 0.00 0.10 -0.01 0.03 0.02 11 6 0.03 0.24 -0.07 0.06 -0.12 -0.04 -0.08 0.08 -0.03 12 1 0.07 -0.08 0.04 -0.10 0.07 0.39 -0.05 0.09 0.32 13 1 0.30 0.09 -0.10 -0.01 -0.06 -0.20 0.04 -0.04 -0.13 14 1 0.13 0.07 0.18 0.00 -0.32 0.19 -0.46 0.01 -0.02 15 8 -0.21 -0.17 -0.10 0.07 -0.14 -0.04 -0.03 0.32 0.17 16 16 0.13 0.02 0.02 -0.05 0.10 0.01 0.09 -0.18 -0.05 17 1 0.03 0.48 0.05 0.19 0.14 0.10 -0.03 0.23 0.06 18 1 -0.05 0.07 -0.02 0.11 -0.34 0.00 0.13 -0.21 -0.04 19 8 -0.05 0.02 0.02 0.02 0.01 0.00 0.00 -0.01 -0.05 16 17 18 A A A Frequencies -- 746.9545 792.7676 828.0768 Red. masses -- 4.9292 1.2671 4.6013 Frc consts -- 1.6204 0.4692 1.8590 IR Inten -- 22.7515 47.8442 13.0780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 2 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 3 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 4 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 5 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.12 0.02 6 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 7 1 0.22 0.32 -0.16 -0.01 -0.15 0.17 -0.02 0.04 -0.07 8 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 9 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 10 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 11 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 12 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 13 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 14 1 -0.11 -0.15 0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 15 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 16 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 17 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 18 1 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 19 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 854.8471 873.4744 897.5006 Red. masses -- 1.9687 2.7161 1.4065 Frc consts -- 0.8476 1.2209 0.6675 IR Inten -- 41.2673 16.6156 10.1506 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 0.02 -0.01 -0.06 2 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 -0.01 0.01 0.05 4 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 5 6 0.02 -0.10 0.05 -0.06 0.15 0.02 -0.02 0.01 0.09 6 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 0.03 7 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 -0.12 -0.10 0.11 8 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 -0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 -0.07 0.25 -0.06 0.06 0.51 10 6 -0.10 0.10 0.15 0.22 0.03 0.11 -0.02 -0.02 -0.05 11 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 -0.06 12 1 0.16 -0.12 -0.26 -0.11 0.10 -0.32 0.09 -0.05 -0.53 13 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 0.03 -0.02 -0.18 14 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 -0.11 -0.19 0.12 15 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 0.02 16 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 17 1 -0.04 0.00 0.00 0.12 0.08 0.01 0.04 0.19 0.05 18 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 0.12 0.18 -0.02 19 8 0.02 0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8415 971.1565 984.4293 Red. masses -- 1.6090 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2843 8.7283 0.4699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.02 0.00 -0.10 0.02 -0.01 -0.13 2 6 0.02 -0.01 -0.10 -0.01 0.01 0.09 -0.01 0.01 0.07 3 6 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 -0.01 -0.08 0.02 -0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 -0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 0.01 0.09 0.00 0.00 0.00 -0.02 0.01 0.15 7 1 -0.15 -0.04 0.05 0.01 0.01 0.00 0.06 0.00 0.00 8 1 0.04 -0.01 -0.19 -0.08 0.05 0.47 -0.09 0.04 0.52 9 1 -0.08 0.04 0.47 0.06 -0.04 -0.41 0.04 -0.02 -0.25 10 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.03 0.11 -0.05 0.04 0.13 0.02 -0.01 -0.05 12 1 -0.03 0.01 0.29 0.08 -0.05 -0.43 -0.08 0.05 0.43 13 1 0.09 -0.03 -0.50 0.02 0.02 -0.01 0.09 -0.06 -0.58 14 1 0.12 0.29 -0.22 0.10 0.33 -0.25 -0.03 -0.12 0.09 15 8 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 -0.35 -0.08 -0.01 -0.38 -0.08 -0.01 0.14 0.03 18 1 0.17 0.10 -0.02 -0.04 -0.01 0.00 -0.06 -0.02 0.01 19 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1057.9846 1070.2457 1092.8565 Red. masses -- 2.3390 5.3174 1.7069 Frc consts -- 1.5426 3.5885 1.2011 IR Inten -- 94.6278 125.0288 40.0326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 2 6 0.08 0.04 -0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 -0.07 0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 4 6 -0.05 0.05 -0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 5 6 0.07 0.01 0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 6 6 -0.01 -0.08 0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 7 1 0.58 -0.05 0.08 -0.16 -0.09 0.13 -0.59 -0.01 -0.02 8 1 0.12 -0.14 0.03 -0.27 0.29 -0.07 0.05 -0.03 0.00 9 1 -0.13 0.04 0.10 0.38 0.00 0.10 -0.16 -0.03 -0.10 10 6 0.00 -0.01 -0.06 0.06 0.00 -0.04 -0.01 0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 12 1 -0.15 -0.01 0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 13 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 14 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 15 8 0.01 0.00 0.00 0.06 -0.05 0.02 0.00 0.00 0.00 16 16 0.00 -0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 17 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 18 1 -0.66 0.12 0.05 -0.15 0.10 0.02 0.71 -0.06 -0.04 19 8 0.01 0.01 -0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.5722 1151.5016 1155.3816 Red. masses -- 5.7731 1.2207 1.3543 Frc consts -- 4.2255 0.9537 1.0652 IR Inten -- 37.1226 4.8474 4.0930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 -0.01 2 6 -0.02 -0.11 0.01 0.00 0.04 0.00 0.05 -0.05 0.01 3 6 -0.05 0.09 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 0.10 -0.04 -0.01 -0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.05 -0.02 -0.01 0.00 0.00 -0.08 0.05 -0.02 7 1 0.03 -0.10 0.12 0.01 0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 0.05 -0.02 0.18 -0.30 0.06 0.17 -0.40 0.06 9 1 0.24 -0.07 0.05 -0.03 0.03 -0.02 0.48 -0.02 0.08 10 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 11 6 0.33 -0.26 0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 -0.03 0.28 0.07 0.01 0.39 0.09 0.06 13 1 -0.07 0.07 -0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 14 1 0.61 -0.10 0.18 0.58 0.00 0.17 -0.16 0.01 -0.04 15 8 -0.28 0.18 -0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 16 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.26 -0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 18 1 -0.05 -0.05 0.01 0.04 0.06 0.00 0.09 0.01 0.00 19 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5063 1204.4250 1235.0113 Red. masses -- 1.3674 1.1581 1.1518 Frc consts -- 1.0888 0.9898 1.0351 IR Inten -- 22.2152 39.4150 43.9917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 2 6 0.02 -0.06 0.01 0.01 -0.02 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 -0.01 -0.01 4 6 -0.02 0.06 -0.03 -0.02 -0.01 0.00 -0.01 0.03 0.00 5 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.05 -0.01 0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 1 0.10 -0.04 0.06 -0.45 -0.22 0.46 0.27 -0.16 0.39 8 1 -0.26 0.38 -0.08 0.06 -0.12 0.02 -0.14 0.21 -0.04 9 1 0.27 -0.03 0.05 -0.27 -0.04 -0.02 0.35 0.05 0.05 10 6 0.03 -0.02 0.00 0.07 0.07 -0.04 -0.04 0.04 -0.02 11 6 -0.07 -0.01 -0.04 0.01 0.01 0.00 -0.02 0.01 -0.01 12 1 -0.26 -0.09 -0.05 0.05 0.01 0.01 0.28 0.01 0.04 13 1 0.24 0.48 -0.01 0.07 0.15 0.00 -0.19 -0.39 0.00 14 1 0.29 -0.07 0.13 0.03 -0.01 0.02 -0.01 -0.05 0.07 15 8 0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 17 1 -0.42 0.00 -0.11 -0.02 -0.01 -0.01 0.04 -0.08 -0.03 18 1 -0.02 -0.05 0.00 -0.40 -0.48 -0.08 0.24 -0.42 -0.12 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6910 1245.3185 1275.8157 Red. masses -- 1.1657 1.2199 1.4352 Frc consts -- 1.0606 1.1146 1.3763 IR Inten -- 19.1902 4.0936 45.5863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 0.01 -0.01 0.05 -0.04 0.01 2 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 -0.01 0.03 0.00 3 6 -0.03 0.04 -0.01 0.03 -0.03 0.01 0.05 0.01 0.01 4 6 0.06 0.02 0.00 -0.06 -0.01 -0.01 -0.07 -0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 -0.03 -0.01 6 6 0.01 0.03 0.00 -0.01 -0.04 0.00 0.05 -0.01 0.01 7 1 0.25 -0.04 0.11 -0.27 0.08 -0.21 0.35 -0.03 0.12 8 1 0.24 -0.32 0.07 -0.21 0.28 -0.06 -0.02 0.06 -0.01 9 1 -0.14 -0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 10 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.10 0.02 -0.02 11 6 0.01 0.05 0.00 0.03 0.07 -0.01 0.00 0.01 0.00 12 1 -0.27 -0.02 -0.04 0.29 0.03 0.05 0.20 -0.01 0.04 13 1 0.04 0.08 0.00 -0.03 -0.06 0.00 0.22 0.35 0.00 14 1 -0.27 -0.31 0.33 0.00 -0.30 0.42 0.41 -0.01 0.14 15 8 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.03 0.04 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.14 -0.48 -0.25 0.18 -0.47 -0.18 0.48 -0.03 0.10 18 1 0.17 -0.11 -0.03 -0.20 0.21 0.06 0.24 -0.11 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1301 1304.3028 1347.7700 Red. masses -- 2.0791 1.3125 4.2148 Frc consts -- 2.0136 1.3155 4.5109 IR Inten -- 33.0591 16.4835 1.8378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 2 6 0.01 0.06 0.00 -0.06 0.00 -0.01 0.14 -0.11 0.03 3 6 0.06 -0.13 0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 4 6 -0.05 -0.16 0.01 0.04 -0.01 0.01 0.21 0.05 0.03 5 6 -0.03 0.05 -0.01 0.03 -0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 7 1 -0.09 -0.01 0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 8 1 -0.06 0.10 -0.02 0.17 -0.21 0.05 -0.32 0.16 -0.07 9 1 0.60 0.10 0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 10 6 -0.09 0.07 -0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 11 6 0.14 0.07 0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 12 1 -0.65 -0.02 -0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 13 1 0.08 0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 -0.03 14 1 -0.09 0.04 -0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 15 8 -0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 16 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.05 -0.01 -0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 18 1 0.01 -0.10 -0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8610 1535.3614 1645.0783 Red. masses -- 4.6881 4.9087 10.4029 Frc consts -- 6.0327 6.8177 16.5874 IR Inten -- 18.4856 35.5321 0.9195 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.04 0.00 0.23 -0.02 0.08 0.20 -0.01 2 6 0.01 0.18 -0.02 -0.20 -0.08 -0.03 -0.26 -0.13 -0.03 3 6 -0.24 -0.11 -0.03 0.23 -0.16 0.05 0.17 0.44 -0.01 4 6 0.26 -0.05 0.05 0.17 0.19 0.01 -0.11 -0.32 0.01 5 6 -0.06 0.17 -0.03 -0.20 0.04 -0.04 0.34 0.19 0.04 6 6 -0.17 -0.17 -0.01 0.04 -0.22 0.03 -0.26 -0.40 -0.01 7 1 -0.12 0.00 0.00 -0.09 0.02 -0.03 0.20 0.00 0.04 8 1 -0.22 0.47 -0.08 0.21 -0.14 0.05 0.07 0.06 0.01 9 1 -0.05 0.14 -0.02 0.49 -0.01 0.08 0.02 -0.04 0.01 10 6 0.08 0.00 0.01 -0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 -0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 0.07 -0.18 0.07 -0.03 13 1 0.17 0.52 -0.02 0.18 0.15 0.02 0.02 0.14 -0.01 14 1 0.07 -0.02 0.05 -0.11 -0.05 0.02 0.12 0.04 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 -0.04 -0.01 -0.08 -0.06 -0.04 0.08 0.05 0.06 18 1 -0.03 -0.04 0.00 -0.07 0.03 0.01 0.07 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6236 2647.9911 2663.5534 Red. masses -- 10.6713 1.0840 1.0861 Frc consts -- 17.0680 4.4784 4.5398 IR Inten -- 16.7565 51.2249 102.2580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 8 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 0.08 0.00 0.00 0.00 12 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.14 0.03 0.01 0.09 -0.45 -0.33 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.01 0.02 0.16 0.34 -0.73 0.00 0.00 0.01 18 1 0.06 -0.02 -0.03 0.00 0.00 0.01 0.06 -0.16 0.71 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6269 2732.1232 2747.7551 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.5921 102.8441 26.1278 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 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 7 1 0.00 0.03 0.02 -0.03 0.64 0.33 0.00 0.04 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 0.01 -0.11 0.01 -0.02 0.35 -0.04 10 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.01 0.00 0.01 0.00 -0.05 0.61 -0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 0.09 14 1 -0.15 0.62 0.51 0.01 -0.03 -0.02 0.00 0.02 0.02 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.12 0.20 -0.52 -0.01 -0.01 0.02 0.00 0.01 -0.02 18 1 0.00 0.00 -0.03 -0.05 0.11 -0.67 0.00 0.00 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4851 2757.7587 2767.2891 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2193 206.0219 130.5863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 7 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 8 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 9 1 0.03 -0.44 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 13 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 14 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.948172448.845772931.45180 X 0.99998 0.00115 0.00655 Y -0.00098 0.99966 -0.02610 Z -0.00657 0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14863 0.73698 0.61565 Zero-point vibrational energy 355782.5 (Joules/Mol) 85.03405 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.14 139.88 203.29 324.46 366.71 (Kelvin) 423.51 487.69 565.45 590.05 628.81 654.38 818.27 883.30 919.64 954.18 1074.70 1140.61 1191.42 1229.93 1256.73 1291.30 1357.98 1397.28 1416.37 1522.20 1539.84 1572.37 1603.62 1656.75 1662.33 1672.59 1732.90 1776.90 1787.95 1791.73 1835.61 1844.70 1876.60 1939.14 2126.31 2209.04 2366.90 2370.56 3809.86 3832.25 3901.42 3930.91 3953.40 3960.21 3967.79 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.896 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137605D-45 -45.861366 -105.599698 Total V=0 0.294409D+17 16.468950 37.921160 Vib (Bot) 0.182863D-59 -59.737875 -137.551541 Vib (Bot) 1 0.742260D+01 0.870556 2.004529 Vib (Bot) 2 0.211207D+01 0.324708 0.747667 Vib (Bot) 3 0.143863D+01 0.157949 0.363692 Vib (Bot) 4 0.875094D+00 -0.057945 -0.133424 Vib (Bot) 5 0.763960D+00 -0.116929 -0.269240 Vib (Bot) 6 0.648124D+00 -0.188342 -0.433674 Vib (Bot) 7 0.548158D+00 -0.261094 -0.601191 Vib (Bot) 8 0.455825D+00 -0.341202 -0.785646 Vib (Bot) 9 0.431368D+00 -0.365152 -0.840794 Vib (Bot) 10 0.396474D+00 -0.401785 -0.925144 Vib (Bot) 11 0.375566D+00 -0.425314 -0.979321 Vib (Bot) 12 0.270955D+00 -0.567103 -1.305803 Vib (Bot) 13 0.239734D+00 -0.620271 -1.428227 Vib (V=0) 0.391239D+03 2.592442 5.969317 Vib (V=0) 1 0.793942D+01 0.899789 2.071840 Vib (V=0) 2 0.267044D+01 0.426583 0.982245 Vib (V=0) 3 0.202304D+01 0.306005 0.704603 Vib (V=0) 4 0.150786D+01 0.178362 0.410694 Vib (V=0) 5 0.141304D+01 0.150153 0.345741 Vib (V=0) 6 0.131857D+01 0.120105 0.276551 Vib (V=0) 7 0.124194D+01 0.094101 0.216676 Vib (V=0) 8 0.117659D+01 0.070626 0.162622 Vib (V=0) 9 0.116036D+01 0.064594 0.148732 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112534D+01 0.051284 0.118085 Vib (V=0) 12 0.106870D+01 0.028855 0.066440 Vib (V=0) 13 0.105450D+01 0.023047 0.053068 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879012D+06 5.943995 13.686554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014735 -0.000011379 -0.000000674 2 6 -0.000023402 -0.000000932 -0.000002316 3 6 0.000007501 0.000011886 0.000002885 4 6 0.000005848 -0.000003084 0.000003996 5 6 -0.000019915 -0.000006032 -0.000001641 6 6 0.000011919 0.000014342 0.000002404 7 1 -0.000000526 0.000001134 0.000004502 8 1 -0.000001332 0.000002807 -0.000000284 9 1 0.000001989 0.000000705 -0.000000071 10 6 -0.000000903 -0.000006915 -0.000010084 11 6 -0.000011265 0.000000180 -0.000004425 12 1 0.000002171 -0.000000698 0.000000396 13 1 -0.000000250 -0.000003122 -0.000000176 14 1 0.000000395 -0.000000231 0.000000030 15 8 0.000007215 0.000007082 0.000005982 16 16 0.000000010 -0.000006209 -0.000001895 17 1 0.000002368 0.000000591 -0.000001325 18 1 0.000002212 -0.000001048 0.000002788 19 8 0.000001230 0.000000923 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023402 RMS 0.000006633 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014106 RMS 0.000002935 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03426 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08910 0.09104 Eigenvalues --- 0.09385 0.10664 0.10920 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16010 Eigenvalues --- 0.16695 0.19257 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37867 0.40882 Eigenvalues --- 0.48203 0.49703 0.52474 0.53131 0.53989 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 83.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042687 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00001 0.00000 -0.00007 -0.00007 2.63290 R2 2.64560 0.00000 0.00000 0.00005 0.00005 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66242 0.00001 0.00000 0.00007 0.00007 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65462 0.00000 0.00000 -0.00004 -0.00004 2.65458 R7 2.81651 0.00000 0.00000 0.00001 0.00001 2.81652 R8 2.65764 0.00001 0.00000 0.00005 0.00005 2.65769 R9 2.84452 0.00000 0.00000 -0.00001 -0.00001 2.84451 R10 2.63339 -0.00001 0.00000 -0.00006 -0.00006 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09409 R14 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R15 2.09677 0.00000 0.00000 0.00002 0.00002 2.09679 R16 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09963 R17 2.69688 0.00001 0.00000 0.00003 0.00003 2.69690 R18 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 R19 3.18843 0.00001 0.00000 0.00005 0.00005 3.18848 R20 2.76653 0.00000 0.00000 0.00001 0.00001 2.76654 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09564 0.00000 0.00000 0.00005 0.00005 2.09569 A3 2.09484 0.00000 0.00000 -0.00005 -0.00005 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08672 0.00000 0.00000 0.00004 0.00004 2.08676 A6 2.08778 0.00000 0.00000 -0.00004 -0.00004 2.08774 A7 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A8 2.05714 0.00000 0.00000 -0.00007 -0.00007 2.05707 A9 2.14541 0.00000 0.00000 0.00008 0.00008 2.14548 A10 2.08625 0.00000 0.00000 0.00001 0.00001 2.08626 A11 2.16008 0.00000 0.00000 -0.00002 -0.00002 2.16006 A12 2.03650 0.00000 0.00000 0.00001 0.00001 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08856 0.00000 0.00000 -0.00004 -0.00004 2.08852 A15 2.08579 0.00000 0.00000 0.00004 0.00004 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09647 0.00000 0.00000 -0.00005 -0.00005 2.09642 A18 2.09726 0.00000 0.00000 0.00005 0.00005 2.09731 A19 1.93647 0.00000 0.00000 -0.00002 -0.00002 1.93645 A20 1.98414 0.00000 0.00000 0.00011 0.00011 1.98425 A21 1.91350 0.00000 0.00000 -0.00002 -0.00002 1.91348 A22 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A23 1.85354 0.00000 0.00000 -0.00003 -0.00003 1.85352 A24 1.87508 0.00000 0.00000 -0.00005 -0.00005 1.87503 A25 1.95179 0.00000 0.00000 0.00004 0.00004 1.95183 A26 2.00166 0.00000 0.00000 -0.00008 -0.00008 2.00157 A27 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A28 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A29 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.88230 0.00000 0.00000 0.00003 0.00003 1.88234 A31 2.05615 0.00000 0.00000 -0.00012 -0.00012 2.05603 A32 1.69649 0.00000 0.00000 0.00010 0.00010 1.69659 A33 1.87769 0.00000 0.00000 -0.00001 -0.00001 1.87767 A34 1.91647 0.00000 0.00000 -0.00009 -0.00009 1.91639 D1 -0.00021 0.00000 0.00000 -0.00003 -0.00003 -0.00024 D2 -3.13875 0.00000 0.00000 -0.00003 -0.00003 -3.13877 D3 3.13926 0.00000 0.00000 -0.00002 -0.00002 3.13924 D4 0.00071 0.00000 0.00000 -0.00002 -0.00002 0.00070 D5 0.00181 0.00000 0.00000 0.00005 0.00005 0.00185 D6 3.14075 0.00000 0.00000 0.00003 0.00003 3.14078 D7 -3.13765 0.00000 0.00000 0.00004 0.00004 -3.13762 D8 0.00128 0.00000 0.00000 0.00003 0.00003 0.00131 D9 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D10 3.12198 0.00000 0.00000 -0.00003 -0.00003 3.12195 D11 3.13870 0.00000 0.00000 -0.00003 -0.00003 3.13867 D12 -0.02267 0.00000 0.00000 -0.00003 -0.00003 -0.02270 D13 -0.00170 0.00000 0.00000 0.00006 0.00006 -0.00164 D14 -3.11354 0.00000 0.00000 0.00014 0.00014 -3.11340 D15 -3.12247 0.00000 0.00000 0.00007 0.00007 -3.12240 D16 0.04888 0.00000 0.00000 0.00014 0.00014 0.04902 D17 0.61446 0.00000 0.00000 0.00051 0.00051 0.61497 D18 2.75696 0.00000 0.00000 0.00057 0.00057 2.75754 D19 -1.42737 0.00000 0.00000 0.00057 0.00057 -1.42680 D20 -2.54770 0.00000 0.00000 0.00050 0.00050 -2.54719 D21 -0.40519 0.00000 0.00000 0.00057 0.00057 -0.40462 D22 1.69366 0.00000 0.00000 0.00057 0.00057 1.69423 D23 0.00335 0.00000 0.00000 -0.00005 -0.00005 0.00330 D24 -3.13601 0.00000 0.00000 -0.00005 -0.00005 -3.13606 D25 3.11726 0.00000 0.00000 -0.00012 -0.00012 3.11714 D26 -0.02210 0.00000 0.00000 -0.00012 -0.00012 -0.02222 D27 -2.25430 0.00000 0.00000 -0.00077 -0.00077 -2.25507 D28 -0.23402 0.00000 0.00000 -0.00081 -0.00081 -0.23483 D29 1.89783 0.00000 0.00000 -0.00081 -0.00081 1.89702 D30 0.91627 0.00000 0.00000 -0.00070 -0.00070 0.91557 D31 2.93654 0.00000 0.00000 -0.00074 -0.00074 2.93581 D32 -1.21479 0.00000 0.00000 -0.00074 -0.00074 -1.21553 D33 -0.00340 0.00000 0.00000 -0.00001 -0.00001 -0.00340 D34 3.14085 0.00000 0.00000 0.00001 0.00001 3.14086 D35 3.13597 0.00000 0.00000 -0.00001 -0.00001 3.13596 D36 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79705 0.00000 0.00000 -0.00058 -0.00058 0.79647 D38 -1.18342 0.00000 0.00000 -0.00052 -0.00052 -1.18395 D39 2.96185 0.00000 0.00000 -0.00053 -0.00053 2.96132 D40 0.98138 0.00000 0.00000 -0.00047 -0.00047 0.98091 D41 -1.32336 0.00000 0.00000 -0.00059 -0.00059 -1.32394 D42 2.97936 0.00000 0.00000 -0.00053 -0.00053 2.97883 D43 0.84691 0.00000 0.00000 0.00066 0.00066 0.84757 D44 2.96222 0.00000 0.00000 0.00066 0.00066 2.96287 D45 -1.30994 0.00000 0.00000 0.00066 0.00066 -1.30928 D46 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D47 0.88435 0.00000 0.00000 0.00001 0.00001 0.88435 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001708 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-4.929790D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6872 -DE/DX = 0.0 ! ! R20 R(16,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0714 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6211 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2015 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8655 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9227 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5334 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7635 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6826 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6657 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5071 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1188 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1644 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9516 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6828 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6357 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.609 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.2003 -DE/DX = 0.0 ! ! A24 A(16,10,18) 107.4344 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8294 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6866 -DE/DX = 0.0 ! ! A27 A(4,11,17) 110.508 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1914 -DE/DX = 0.0 ! ! A29 A(14,11,17) 109.3759 -DE/DX = 0.0 ! ! A30 A(15,11,17) 107.848 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8085 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2018 -DE/DX = 0.0 ! ! A33 A(10,16,19) 107.5835 -DE/DX = 0.0 ! ! A34 A(15,16,19) 109.8058 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0118 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.837 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0409 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1037 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9515 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7744 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0735 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0092 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8762 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8344 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2987 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0976 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3928 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9042 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8005 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2061 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 157.9624 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7821 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9722 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.2159 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.0396 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1918 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6802 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6057 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2663 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.1618 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4085 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 108.7378 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4982 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.2515 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -69.6022 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1947 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9575 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6776 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1702 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6674 -DE/DX = 0.0 ! ! D38 D(3,10,16,19) -67.8052 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.7018 -DE/DX = 0.0 ! ! D40 D(7,10,16,19) 56.2292 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -75.8227 -DE/DX = 0.0 ! ! D42 D(18,10,16,19) 170.7047 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.5244 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.7225 -DE/DX = 0.0 ! ! D45 D(17,11,15,16) -75.0542 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -60.9938 -DE/DX = 0.0 ! ! 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00000400,0.00001991,0.00000603,0.00000164,-0.00001192,-0.00001434,-0.0 0000240,0.00000053,-0.00000113,-0.00000450,0.00000133,-0.00000281,0.00 000028,-0.00000199,-0.00000070,0.00000007,0.00000090,0.00000692,0.0000 1008,0.00001127,-0.00000018,0.00000442,-0.00000217,0.00000070,-0.00000 040,0.00000025,0.00000312,0.00000018,-0.00000040,0.00000023,-0.0000000 3,-0.00000722,-0.00000708,-0.00000598,0.,0.00000621,0.00000190,-0.0000 0237,-0.00000059,0.00000132,-0.00000221,0.00000105,-0.00000279,-0.0000 0123,-0.00000092,0.00000009|||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 10:50:32 2018.