Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13384. 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 28-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATE ST.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 2.51587 -1.17045 -0.23122 C 1.42825 -1.40181 0.54141 C 0.48969 -0.33541 0.88077 C 0.76234 0.99844 0.35257 C 1.9352 1.17393 -0.49841 C 2.77829 0.14961 -0.76703 H 3.22019 -1.96547 -0.47663 H 1.21569 -2.3938 0.9389 H 2.10883 2.17214 -0.90131 H 3.66117 0.28006 -1.38901 S -1.9298 -0.35842 -0.09131 O -1.59325 1.26492 -0.35786 O -1.68124 -1.46063 -0.96109 C -0.82281 -0.5857 1.3549 H -1.05414 -1.59233 1.67962 H -1.38965 0.16406 1.89439 C -0.29465 1.93205 0.42724 H -1.05162 1.95192 1.20368 H -0.22393 2.85979 -0.12751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 estimate D2E/DX2 ! ! R2 R(1,6) 1.4486 estimate D2E/DX2 ! ! R3 R(1,7) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.4606 estimate D2E/DX2 ! ! R5 R(2,8) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4603 estimate D2E/DX2 ! ! R7 R(3,14) 1.4178 estimate D2E/DX2 ! ! R8 R(4,5) 1.4596 estimate D2E/DX2 ! ! R9 R(4,17) 1.4122 estimate D2E/DX2 ! ! R10 R(5,6) 1.3536 estimate D2E/DX2 ! ! R11 R(5,9) 1.0904 estimate D2E/DX2 ! ! R12 R(6,10) 1.0878 estimate D2E/DX2 ! ! R13 R(11,12) 1.6791 estimate D2E/DX2 ! ! R14 R(11,13) 1.4259 estimate D2E/DX2 ! ! R15 R(11,14) 1.8354 estimate D2E/DX2 ! ! R16 R(12,17) 1.6576 estimate D2E/DX2 ! ! R17 R(14,15) 1.0827 estimate D2E/DX2 ! ! R18 R(14,16) 1.0837 estimate D2E/DX2 ! ! R19 R(17,18) 1.0845 estimate D2E/DX2 ! ! R20 R(17,19) 1.0833 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8152 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5216 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.6625 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6002 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.3603 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.0394 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5731 estimate D2E/DX2 ! ! A8 A(2,3,14) 122.9349 estimate D2E/DX2 ! ! A9 A(4,3,14) 117.0686 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0809 estimate D2E/DX2 ! ! A11 A(3,4,17) 116.4212 estimate D2E/DX2 ! ! A12 A(5,4,17) 123.5554 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6819 estimate D2E/DX2 ! ! A14 A(4,5,9) 116.9649 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.3503 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2215 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.8907 estimate D2E/DX2 ! ! A18 A(5,6,10) 121.8864 estimate D2E/DX2 ! ! A19 A(12,11,13) 127.9908 estimate D2E/DX2 ! ! A20 A(12,11,14) 97.1183 estimate D2E/DX2 ! ! A21 A(13,11,14) 106.2477 estimate D2E/DX2 ! ! A22 A(11,12,17) 118.093 estimate D2E/DX2 ! ! A23 A(3,14,11) 105.8415 estimate D2E/DX2 ! ! A24 A(3,14,15) 117.5306 estimate D2E/DX2 ! ! A25 A(3,14,16) 121.9067 estimate D2E/DX2 ! ! A26 A(11,14,15) 102.861 estimate D2E/DX2 ! ! A27 A(11,14,16) 89.491 estimate D2E/DX2 ! ! A28 A(15,14,16) 112.468 estimate D2E/DX2 ! ! A29 A(4,17,12) 107.1718 estimate D2E/DX2 ! ! A30 A(4,17,18) 124.9144 estimate D2E/DX2 ! ! A31 A(4,17,19) 119.3557 estimate D2E/DX2 ! ! A32 A(12,17,18) 78.4439 estimate D2E/DX2 ! ! A33 A(12,17,19) 98.8168 estimate D2E/DX2 ! ! A34 A(18,17,19) 113.3592 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.8465 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.2378 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.4653 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.4504 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0941 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.4819 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.794 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.218 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1665 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 161.9601 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9143 estimate D2E/DX2 ! ! D12 D(8,2,3,14) -18.1207 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.1877 estimate D2E/DX2 ! ! D14 D(2,3,4,17) 165.9081 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -161.6856 estimate D2E/DX2 ! ! D16 D(14,3,4,17) 3.0348 estimate D2E/DX2 ! ! D17 D(2,3,14,11) -100.4533 estimate D2E/DX2 ! ! D18 D(2,3,14,15) 13.6777 estimate D2E/DX2 ! ! D19 D(2,3,14,16) 160.0035 estimate D2E/DX2 ! ! D20 D(4,3,14,11) 61.4257 estimate D2E/DX2 ! ! D21 D(4,3,14,15) 175.5568 estimate D2E/DX2 ! ! D22 D(4,3,14,16) -38.1174 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -1.972 estimate D2E/DX2 ! ! D24 D(3,4,5,9) 178.644 estimate D2E/DX2 ! ! D25 D(17,4,5,6) -165.5208 estimate D2E/DX2 ! ! D26 D(17,4,5,9) 15.0952 estimate D2E/DX2 ! ! D27 D(3,4,17,12) -56.3651 estimate D2E/DX2 ! ! D28 D(3,4,17,18) 31.3417 estimate D2E/DX2 ! ! D29 D(3,4,17,19) -167.3344 estimate D2E/DX2 ! ! D30 D(5,4,17,12) 107.4341 estimate D2E/DX2 ! ! D31 D(5,4,17,18) -164.8591 estimate D2E/DX2 ! ! D32 D(5,4,17,19) -3.5351 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 1.3429 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.0985 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.3 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.2587 estimate D2E/DX2 ! ! D37 D(13,11,12,17) -104.4577 estimate D2E/DX2 ! ! D38 D(14,11,12,17) 12.627 estimate D2E/DX2 ! ! D39 D(12,11,14,3) -62.3417 estimate D2E/DX2 ! ! D40 D(12,11,14,15) 173.767 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 60.8133 estimate D2E/DX2 ! ! D42 D(13,11,14,3) 70.6988 estimate D2E/DX2 ! ! D43 D(13,11,14,15) -53.1925 estimate D2E/DX2 ! ! D44 D(13,11,14,16) -166.1462 estimate D2E/DX2 ! ! D45 D(11,12,17,4) 42.6694 estimate D2E/DX2 ! ! D46 D(11,12,17,18) -80.5787 estimate D2E/DX2 ! ! D47 D(11,12,17,19) 167.2224 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 2.515869 -1.170449 -0.231222 2 6 0 1.428247 -1.401810 0.541407 3 6 0 0.489688 -0.335408 0.880768 4 6 0 0.762341 0.998439 0.352570 5 6 0 1.935196 1.173928 -0.498408 6 6 0 2.778293 0.149612 -0.767034 7 1 0 3.220188 -1.965468 -0.476633 8 1 0 1.215690 -2.393802 0.938896 9 1 0 2.108826 2.172143 -0.901310 10 1 0 3.661168 0.280064 -1.389014 11 16 0 -1.929797 -0.358420 -0.091305 12 8 0 -1.593253 1.264920 -0.357859 13 8 0 -1.681237 -1.460629 -0.961085 14 6 0 -0.822814 -0.585701 1.354903 15 1 0 -1.054144 -1.592331 1.679619 16 1 0 -1.389647 0.164056 1.894389 17 6 0 -0.294654 1.932046 0.427242 18 1 0 -1.051617 1.951923 1.203680 19 1 0 -0.223930 2.859792 -0.127507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354033 0.000000 3 C 2.457483 1.460573 0.000000 4 C 2.849517 2.498056 1.460302 0.000000 5 C 2.429953 2.823586 2.503940 1.459640 0.000000 6 C 1.448628 2.437530 2.861505 2.457251 1.353586 7 H 1.090113 2.136625 3.457638 3.938697 3.392269 8 H 2.134534 1.089599 2.183448 3.472262 3.913084 9 H 3.433311 3.913791 3.476381 2.182388 1.090372 10 H 2.180867 3.397229 3.948291 3.457221 2.138025 11 S 4.521384 3.572876 2.607558 3.047244 4.177558 12 O 4.778279 4.129115 2.904116 2.474782 3.532420 13 O 4.269965 3.453959 3.061284 3.707260 4.498171 14 C 3.742263 2.528851 1.417785 2.454972 3.760010 15 H 4.071154 2.737534 2.145096 3.431147 4.618674 16 H 4.642433 3.496144 2.192896 2.775690 4.218993 17 C 4.237698 3.754466 2.441767 1.412245 2.530573 18 H 4.953292 4.223252 2.777008 2.219000 3.524688 19 H 4.874433 4.619349 3.425664 2.160518 2.764332 6 7 8 9 10 6 C 0.000000 7 H 2.180176 0.000000 8 H 3.438151 2.491025 0.000000 9 H 2.134677 4.305264 5.003189 0.000000 10 H 1.087817 2.463598 4.306865 2.495513 0.000000 11 S 4.783389 5.408643 3.885638 4.834287 5.774997 12 O 4.530094 5.798166 4.791449 3.850167 5.444462 13 O 4.745307 4.951113 3.587886 5.250255 5.635106 14 C 4.243969 4.648026 2.756409 4.614186 5.327732 15 H 4.869092 4.801934 2.518566 5.553093 5.929295 16 H 4.945211 5.604213 3.774041 4.907918 6.025357 17 C 3.747848 5.325572 4.610411 2.756703 4.655787 18 H 4.669073 6.034710 4.908780 3.803666 5.632718 19 H 4.094803 5.938600 5.550673 2.552133 4.831188 11 12 13 14 15 11 S 0.000000 12 O 1.679150 0.000000 13 O 1.425891 2.792891 0.000000 14 C 1.835370 2.636651 2.620341 0.000000 15 H 2.329265 3.550470 2.717335 1.082709 0.000000 16 H 2.123140 2.515150 3.298236 1.083734 1.800995 17 C 2.861611 1.657650 3.919223 2.734696 3.816610 18 H 2.790317 1.789902 4.090005 2.552402 3.576068 19 H 3.642552 2.114646 4.635152 3.798372 4.876101 16 17 18 19 16 H 0.000000 17 C 2.545059 0.000000 18 H 1.946231 1.084548 0.000000 19 H 3.565664 1.083264 1.811450 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 2.507663 -1.141347 -0.152707 2 6 0 1.376072 -1.400295 0.544325 3 6 0 0.414205 -0.347639 0.860546 4 6 0 0.712906 1.003414 0.393733 5 6 0 1.934565 1.209276 -0.378096 6 6 0 2.796675 0.196155 -0.628189 7 1 0 3.228889 -1.926358 -0.380605 8 1 0 1.143877 -2.405257 0.895555 9 1 0 2.128208 2.220552 -0.736893 10 1 0 3.715164 0.348861 -1.190687 11 16 0 -1.941624 -0.343959 -0.257228 12 8 0 -1.596252 1.287979 -0.449686 13 8 0 -1.636095 -1.416483 -1.145769 14 6 0 -0.923632 -0.616196 1.245491 15 1 0 -1.170083 -1.633440 1.522502 16 1 0 -1.525310 0.114221 1.773653 17 6 0 -0.350542 1.931780 0.434354 18 1 0 -1.153362 1.924524 1.163512 19 1 0 -0.250093 2.877387 -0.084490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7456685 0.8802675 0.7133651 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 346.3035151311 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) = -0.757466793641E-02 A.U. after 22 cycles NFock= 21 Conv=0.65D-08 -V/T= 0.9998 ********************************************************************** 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 -- -1.17538 -1.10201 -1.05866 -0.99328 -0.97314 Alpha occ. eigenvalues -- -0.92589 -0.86653 -0.79026 -0.78056 -0.70892 Alpha occ. eigenvalues -- -0.64964 -0.62572 -0.59742 -0.58041 -0.55767 Alpha occ. eigenvalues -- -0.53964 -0.53153 -0.52462 -0.50445 -0.49413 Alpha occ. eigenvalues -- -0.48006 -0.46740 -0.45290 -0.43546 -0.41539 Alpha occ. eigenvalues -- -0.39730 -0.36403 -0.34602 -0.31436 Alpha virt. eigenvalues -- -0.02036 -0.00060 0.00444 0.03100 0.05589 Alpha virt. eigenvalues -- 0.08122 0.10002 0.13485 0.13766 0.15501 Alpha virt. eigenvalues -- 0.16133 0.16696 0.16933 0.18382 0.19266 Alpha virt. eigenvalues -- 0.19957 0.20155 0.20372 0.21042 0.21314 Alpha virt. eigenvalues -- 0.21965 0.22404 0.22557 0.23430 0.24481 Alpha virt. eigenvalues -- 0.25688 0.26127 0.29322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069866 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.216274 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843587 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172350 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201157 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855122 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839961 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856651 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845758 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808096 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645945 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.650667 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.608637 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.802988 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807367 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.014427 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840428 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.850207 Mulliken charges: 1 1 C -0.069866 2 C -0.216274 3 C 0.156413 4 C -0.172350 5 C -0.070512 6 C -0.201157 7 H 0.144878 8 H 0.160039 9 H 0.143349 10 H 0.154242 11 S 1.191904 12 O -0.645945 13 O -0.650667 14 C -0.608637 15 H 0.197012 16 H 0.192633 17 C -0.014427 18 H 0.159572 19 H 0.149793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075012 2 C -0.056235 3 C 0.156413 4 C -0.172350 5 C 0.072837 6 C -0.046916 11 S 1.191904 12 O -0.645945 13 O -0.650667 14 C -0.218992 17 C 0.294939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2974 Y= 1.1430 Z= 3.1787 Tot= 3.3910 N-N= 3.463035151311D+02 E-N=-6.208861901963D+02 KE=-3.443044952865D+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 0.016795015 0.020449055 -0.014493205 2 6 -0.029411084 0.014278234 0.023962313 3 6 0.055944262 0.029733170 -0.039712843 4 6 0.032706806 -0.064184430 -0.003926693 5 6 -0.030583726 0.015677646 0.024229904 6 6 0.006779019 -0.029203909 0.005260912 7 1 -0.000527344 -0.000231219 -0.000467502 8 1 -0.000510329 -0.000193339 -0.000484347 9 1 -0.000565576 -0.000032500 -0.000221561 10 1 -0.000324376 -0.000002408 -0.000561597 11 16 -0.028267577 0.038475162 -0.023372979 12 8 0.028205311 -0.020728139 0.000713689 13 8 0.007169056 -0.011452533 -0.020156263 14 6 -0.023471495 -0.012414826 0.004055637 15 1 0.004949738 -0.010098275 0.015169866 16 1 0.009264580 0.008022853 0.032449283 17 6 -0.067438321 -0.001122172 -0.034853857 18 1 0.015835909 0.016686814 0.033118700 19 1 0.003450133 0.006340816 -0.000709459 ------------------------------------------------------------------- Cartesian Forces: Max 0.067438321 RMS 0.023097746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043673380 RMS 0.011884549 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 --- 0.00809 0.01508 0.01630 0.01802 0.01843 Eigenvalues --- 0.01976 0.02027 0.02086 0.02183 0.02316 Eigenvalues --- 0.02461 0.04875 0.05218 0.05675 0.06673 Eigenvalues --- 0.08685 0.09182 0.09989 0.10637 0.12468 Eigenvalues --- 0.14586 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16972 0.20899 0.21612 0.21998 0.22396 Eigenvalues --- 0.22708 0.23502 0.23959 0.33616 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35366 0.35450 Eigenvalues --- 0.35547 0.35603 0.35669 0.36382 0.37514 Eigenvalues --- 0.38051 0.40232 0.42818 0.51699 0.53324 Eigenvalues --- 1.07563 RFO step: Lambda=-5.43116732D-02 EMin= 8.08730613D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.04737585 RMS(Int)= 0.00267404 Iteration 2 RMS(Cart)= 0.00236345 RMS(Int)= 0.00124337 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00124334 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00124334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.01357 0.00000 0.01879 0.01881 2.57756 R2 2.73751 -0.02190 0.00000 -0.03549 -0.03550 2.70201 R3 2.06002 -0.00007 0.00000 -0.00013 -0.00013 2.05989 R4 2.76008 -0.02594 0.00000 -0.04923 -0.04921 2.71088 R5 2.05904 0.00010 0.00000 0.00019 0.00019 2.05923 R6 2.75957 -0.03813 0.00000 -0.07318 -0.07301 2.68656 R7 2.67922 0.03115 0.00000 0.04976 0.05001 2.72924 R8 2.75832 -0.02762 0.00000 -0.05195 -0.05196 2.70636 R9 2.66876 0.03168 0.00000 0.05058 0.05046 2.71921 R10 2.55791 0.01444 0.00000 0.02006 0.02003 2.57794 R11 2.06050 -0.00004 0.00000 -0.00007 -0.00007 2.06043 R12 2.05568 0.00006 0.00000 0.00011 0.00011 2.05579 R13 3.17313 -0.02096 0.00000 -0.03774 -0.03784 3.13530 R14 2.69454 0.02240 0.00000 0.01538 0.01538 2.70992 R15 3.46835 0.04367 0.00000 0.12123 0.12109 3.58944 R16 3.13250 -0.01934 0.00000 -0.06276 -0.06275 3.06976 R17 2.04602 0.01288 0.00000 0.02431 0.02431 2.07034 R18 2.04796 0.01686 0.00000 0.03191 0.03191 2.07988 R19 2.04950 0.01296 0.00000 0.02460 0.02460 2.07410 R20 2.04707 0.00602 0.00000 0.01138 0.01138 2.05845 A1 2.10862 -0.00561 0.00000 -0.00977 -0.00982 2.09881 A2 2.12095 0.00261 0.00000 0.00418 0.00419 2.12515 A3 2.05360 0.00300 0.00000 0.00558 0.00560 2.05920 A4 2.12232 -0.00156 0.00000 -0.00606 -0.00607 2.11626 A5 2.11814 0.00092 0.00000 0.00353 0.00353 2.12167 A6 2.04272 0.00064 0.00000 0.00253 0.00253 2.04526 A7 2.05204 0.00721 0.00000 0.01658 0.01661 2.06864 A8 2.14562 -0.00834 0.00000 -0.01479 -0.01479 2.13083 A9 2.04323 0.00142 0.00000 0.00212 0.00204 2.04528 A10 2.06090 0.00588 0.00000 0.01044 0.01064 2.07154 A11 2.03193 0.00632 0.00000 0.01520 0.01476 2.04669 A12 2.15645 -0.01191 0.00000 -0.02086 -0.02075 2.13570 A13 2.12375 -0.00083 0.00000 -0.00331 -0.00341 2.12034 A14 2.04142 0.00006 0.00000 0.00037 0.00042 2.04184 A15 2.11796 0.00077 0.00000 0.00295 0.00300 2.12096 A16 2.09826 -0.00507 0.00000 -0.00780 -0.00790 2.09036 A17 2.05758 0.00268 0.00000 0.00441 0.00446 2.06204 A18 2.12732 0.00239 0.00000 0.00337 0.00342 2.13074 A19 2.23386 -0.00662 0.00000 -0.04070 -0.04057 2.19329 A20 1.69503 -0.00464 0.00000 -0.01107 -0.01154 1.68349 A21 1.85437 0.00636 0.00000 0.01271 0.01193 1.86630 A22 2.06111 0.01398 0.00000 0.02865 0.02874 2.08985 A23 1.84728 -0.01727 0.00000 -0.02995 -0.02900 1.81829 A24 2.05130 -0.00247 0.00000 -0.01913 -0.02080 2.03050 A25 2.12767 -0.00624 0.00000 -0.04193 -0.04375 2.08393 A26 1.79526 0.01751 0.00000 0.07204 0.07172 1.86699 A27 1.56191 0.02181 0.00000 0.10876 0.10857 1.67048 A28 1.96294 -0.00226 0.00000 -0.01901 -0.02653 1.93641 A29 1.87050 -0.01169 0.00000 -0.01544 -0.01455 1.85595 A30 2.18017 -0.00680 0.00000 -0.02874 -0.03321 2.14696 A31 2.08315 -0.00005 0.00000 -0.01046 -0.01306 2.07009 A32 1.36910 0.02962 0.00000 0.15087 0.15165 1.52075 A33 1.72468 0.00289 0.00000 0.01399 0.01408 1.73876 A34 1.97849 0.00095 0.00000 -0.00524 -0.01039 1.96810 D1 -0.01477 0.00023 0.00000 0.00128 0.00127 -0.01350 D2 3.12829 0.00029 0.00000 -0.00112 -0.00110 3.12719 D3 3.13226 0.00039 0.00000 0.00537 0.00534 3.13760 D4 -0.00786 0.00045 0.00000 0.00296 0.00297 -0.00489 D5 0.00164 -0.00021 0.00000 0.00054 0.00051 0.00216 D6 -3.13255 0.00007 0.00000 0.00276 0.00276 -3.12979 D7 3.13800 -0.00036 0.00000 -0.00339 -0.00341 3.13459 D8 0.00380 -0.00008 0.00000 -0.00117 -0.00116 0.00265 D9 0.00291 0.00036 0.00000 -0.00114 -0.00111 0.00180 D10 2.82674 0.00184 0.00000 0.01386 0.01396 2.84069 D11 -3.14010 0.00030 0.00000 0.00117 0.00116 -3.13893 D12 -0.31627 0.00178 0.00000 0.01617 0.01623 -0.30004 D13 0.02073 -0.00070 0.00000 -0.00025 -0.00030 0.02043 D14 2.89564 -0.00153 0.00000 0.01476 0.01517 2.91081 D15 -2.82195 -0.00020 0.00000 -0.01101 -0.01134 -2.83328 D16 0.05297 -0.00102 0.00000 0.00400 0.00413 0.05710 D17 -1.75324 -0.00523 0.00000 -0.03971 -0.03986 -1.79311 D18 0.23872 0.00329 0.00000 0.01917 0.01811 0.25683 D19 2.79259 -0.01813 0.00000 -0.13796 -0.13653 2.65606 D20 1.07208 -0.00276 0.00000 -0.02231 -0.02246 1.04962 D21 3.06404 0.00575 0.00000 0.03657 0.03551 3.09955 D22 -0.66527 -0.01566 0.00000 -0.12056 -0.11913 -0.78440 D23 -0.03442 0.00077 0.00000 0.00212 0.00216 -0.03226 D24 3.11793 0.00046 0.00000 0.00185 0.00184 3.11977 D25 -2.88888 -0.00160 0.00000 -0.02042 -0.02029 -2.90917 D26 0.26346 -0.00190 0.00000 -0.02070 -0.02061 0.24285 D27 -0.98376 -0.00845 0.00000 -0.02715 -0.02700 -1.01076 D28 0.54702 0.01869 0.00000 0.14298 0.14166 0.68868 D29 -2.92054 -0.00368 0.00000 -0.02808 -0.02748 -2.94802 D30 1.87508 -0.00612 0.00000 -0.00555 -0.00537 1.86971 D31 -2.87733 0.02101 0.00000 0.16458 0.16329 -2.71404 D32 -0.06170 -0.00135 0.00000 -0.00648 -0.00585 -0.06755 D33 0.02344 -0.00042 0.00000 -0.00247 -0.00245 0.02099 D34 -3.12586 -0.00072 0.00000 -0.00477 -0.00479 -3.13065 D35 -3.12938 -0.00011 0.00000 -0.00219 -0.00214 -3.13151 D36 0.00451 -0.00041 0.00000 -0.00450 -0.00448 0.00004 D37 -1.82313 -0.00164 0.00000 0.00343 0.00271 -1.82042 D38 0.22038 -0.00080 0.00000 -0.01143 -0.01220 0.20818 D39 -1.08807 0.00154 0.00000 0.01612 0.01616 -1.07190 D40 3.03281 0.00372 0.00000 0.01618 0.01864 3.05145 D41 1.06139 -0.00079 0.00000 0.00292 0.00098 1.06237 D42 1.23393 -0.00553 0.00000 -0.03002 -0.03031 1.20362 D43 -0.92838 -0.00334 0.00000 -0.02996 -0.02783 -0.95621 D44 -2.89980 -0.00786 0.00000 -0.04322 -0.04549 -2.94528 D45 0.74472 0.00221 0.00000 0.01005 0.01046 0.75519 D46 -1.40636 0.00187 0.00000 0.00399 0.00388 -1.40249 D47 2.91858 -0.00114 0.00000 -0.00113 -0.00330 2.91528 Item Value Threshold Converged? Maximum Force 0.043673 0.000450 NO RMS Force 0.011885 0.000300 NO Maximum Displacement 0.212920 0.001800 NO RMS Displacement 0.047503 0.001200 NO Predicted change in Energy=-3.061715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.522143 -1.163234 -0.219650 2 6 0 1.423276 -1.388955 0.556236 3 6 0 0.498803 -0.335451 0.861795 4 6 0 0.748705 0.961105 0.334894 5 6 0 1.897223 1.154993 -0.498380 6 6 0 2.766496 0.137130 -0.761676 7 1 0 3.231883 -1.956675 -0.453997 8 1 0 1.209287 -2.374408 0.969199 9 1 0 2.050752 2.155165 -0.904471 10 1 0 3.647190 0.276089 -1.385006 11 16 0 -1.950630 -0.339674 -0.157066 12 8 0 -1.577040 1.259911 -0.390435 13 8 0 -1.670135 -1.406179 -1.073757 14 6 0 -0.832040 -0.601806 1.355530 15 1 0 -1.020820 -1.617333 1.720701 16 1 0 -1.331654 0.144401 1.991872 17 6 0 -0.322978 1.918814 0.404548 18 1 0 -0.990255 2.007507 1.271454 19 1 0 -0.225792 2.851506 -0.149694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363986 0.000000 3 C 2.438986 1.434534 0.000000 4 C 2.822307 2.454958 1.421665 0.000000 5 C 2.417104 2.794371 2.455011 1.432143 0.000000 6 C 1.429842 2.422822 2.828678 2.439853 1.364186 7 H 1.090045 2.148008 3.439390 3.911772 3.386113 8 H 2.145668 1.089700 2.161867 3.426386 3.883775 9 H 3.420959 3.884351 3.425114 2.158039 1.090333 10 H 2.166896 3.389187 3.915921 3.439261 2.149642 11 S 4.548391 3.604584 2.652888 3.036520 4.142040 12 O 4.764882 4.112733 2.902134 2.454480 3.477523 13 O 4.285290 3.496621 3.097920 3.665940 4.429075 14 C 3.747924 2.518913 1.444251 2.446046 3.737941 15 H 4.064942 2.716936 2.165686 3.420530 4.596204 16 H 4.631683 3.464371 2.204065 2.782171 4.200988 17 C 4.240679 3.743494 2.442562 1.438945 2.515551 18 H 4.961242 4.227602 2.806165 2.235192 3.492366 19 H 4.865612 4.604267 3.421234 2.181304 2.739879 6 7 8 9 10 6 C 0.000000 7 H 2.166857 0.000000 8 H 3.424711 2.508163 0.000000 9 H 2.145960 4.301770 4.973503 0.000000 10 H 1.087875 2.454484 4.302416 2.512062 0.000000 11 S 4.779557 5.437031 3.923480 4.774294 5.763904 12 O 4.501639 5.785863 4.777080 3.771814 5.408295 13 O 4.707747 4.971612 3.660902 5.153331 5.585771 14 C 4.240053 4.650326 2.731004 4.584646 5.323978 15 H 4.856346 4.788523 2.472104 5.527913 5.917836 16 H 4.937298 5.587724 3.721107 4.885964 6.017436 17 C 3.752243 5.328560 4.593302 2.721027 4.654383 18 H 4.663164 6.043043 4.912283 3.742215 5.617871 19 H 4.086092 5.930154 5.533674 2.497445 4.812355 11 12 13 14 15 11 S 0.000000 12 O 1.659127 0.000000 13 O 1.434028 2.753840 0.000000 14 C 1.899448 2.658836 2.692741 0.000000 15 H 2.454174 3.611760 2.876664 1.095574 0.000000 16 H 2.288098 2.641962 3.452094 1.100623 1.809381 17 C 2.839969 1.624444 3.880180 2.741721 3.837132 18 H 2.910712 1.914442 4.197083 2.615457 3.652701 19 H 3.627499 2.101666 4.589979 3.815573 4.909274 16 17 18 19 16 H 0.000000 17 C 2.585646 0.000000 18 H 2.026505 1.097565 0.000000 19 H 3.624590 1.089286 1.821097 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 2.532798 -1.098861 -0.165548 2 6 0 1.407170 -1.371043 0.555102 3 6 0 0.451080 -0.345298 0.857801 4 6 0 0.698064 0.973264 0.387140 5 6 0 1.876273 1.216536 -0.389826 6 6 0 2.774794 0.223946 -0.651415 7 1 0 3.266512 -1.871010 -0.397168 8 1 0 1.194907 -2.374084 0.924289 9 1 0 2.027576 2.232988 -0.754187 10 1 0 3.677791 0.400227 -1.231927 11 16 0 -1.953488 -0.356135 -0.262801 12 8 0 -1.600840 1.256982 -0.424659 13 8 0 -1.615123 -1.384453 -1.203284 14 6 0 -0.893817 -0.652134 1.285547 15 1 0 -1.078349 -1.683094 1.607033 16 1 0 -1.433396 0.062244 1.925773 17 6 0 -0.393493 1.909077 0.444768 18 1 0 -1.097693 1.955365 1.285368 19 1 0 -0.291055 2.862366 -0.072233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7482792 0.8756124 0.7209822 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 346.3310732455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.004865 -0.003128 -0.006387 Ang= -0.99 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) = -0.393371443984E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9989 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 0.012789217 0.010993920 -0.009515368 2 6 -0.016607535 0.002656768 0.018086039 3 6 0.018937885 0.008474478 -0.020217144 4 6 0.016155062 -0.027628903 -0.004289903 5 6 -0.014243374 0.015836700 0.012736937 6 6 0.006955293 -0.017803171 0.002365262 7 1 -0.001004216 -0.000931861 0.000269657 8 1 0.000754597 -0.001162514 -0.001120815 9 1 0.001149957 -0.000121255 -0.001540316 10 1 -0.000483956 0.001182517 -0.000659147 11 16 -0.009672557 0.021309486 0.004247417 12 8 0.031700969 -0.002362165 0.010195075 13 8 0.007295913 -0.005799494 -0.011733608 14 6 -0.022334191 -0.005680203 -0.003312091 15 1 0.002681912 -0.000333025 0.005027011 16 1 0.009611747 -0.001783640 0.013522618 17 6 -0.062553728 -0.008968018 -0.029429270 18 1 0.016264632 0.009222593 0.015583464 19 1 0.002602372 0.002897787 -0.000215818 ------------------------------------------------------------------- Cartesian Forces: Max 0.062553728 RMS 0.014563537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031463770 RMS 0.006366712 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= -3.18D-02 DEPred=-3.06D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D-01 1.2774D+00 Trust test= 1.04D+00 RLast= 4.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00801 0.01503 0.01602 0.01800 0.01831 Eigenvalues --- 0.01949 0.02028 0.02086 0.02182 0.02306 Eigenvalues --- 0.02436 0.04891 0.05406 0.05895 0.06887 Eigenvalues --- 0.08730 0.09370 0.09615 0.10858 0.12033 Eigenvalues --- 0.14577 0.15157 0.15999 0.16000 0.16000 Eigenvalues --- 0.16096 0.19525 0.21869 0.22000 0.22405 Eigenvalues --- 0.23002 0.23803 0.26943 0.34116 0.34766 Eigenvalues --- 0.34800 0.34857 0.35066 0.35334 0.35458 Eigenvalues --- 0.35543 0.35623 0.35764 0.36880 0.37468 Eigenvalues --- 0.39599 0.41535 0.42001 0.51629 0.53339 Eigenvalues --- 1.06869 RFO step: Lambda=-2.29665561D-02 EMin= 8.01017298D-03 Quartic linear search produced a step of 1.10306. Iteration 1 RMS(Cart)= 0.07166685 RMS(Int)= 0.02397075 Iteration 2 RMS(Cart)= 0.02330091 RMS(Int)= 0.00558793 Iteration 3 RMS(Cart)= 0.00116670 RMS(Int)= 0.00544989 Iteration 4 RMS(Cart)= 0.00001429 RMS(Int)= 0.00544987 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00544987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57756 0.01219 0.02075 0.02471 0.04548 2.62304 R2 2.70201 -0.00836 -0.03916 0.00248 -0.03686 2.66515 R3 2.05989 -0.00003 -0.00014 -0.00004 -0.00018 2.05970 R4 2.71088 -0.00879 -0.05428 0.00538 -0.04870 2.66218 R5 2.05923 0.00048 0.00021 0.00233 0.00254 2.06178 R6 2.68656 -0.00979 -0.08054 0.02695 -0.05254 2.63402 R7 2.72924 0.01284 0.05517 0.00462 0.06140 2.79064 R8 2.70636 -0.00890 -0.05732 0.00858 -0.04875 2.65761 R9 2.71921 0.01779 0.05566 0.02534 0.08017 2.79938 R10 2.57794 0.01206 0.02210 0.02343 0.04533 2.62327 R11 2.06043 0.00062 -0.00008 0.00340 0.00332 2.06375 R12 2.05579 0.00014 0.00012 0.00060 0.00073 2.05651 R13 3.13530 -0.00985 -0.04174 -0.01250 -0.05485 3.08044 R14 2.70992 0.01324 0.01696 0.00836 0.02533 2.73525 R15 3.58944 0.00705 0.13357 -0.07345 0.05959 3.64902 R16 3.06976 -0.03146 -0.06922 -0.21621 -0.28567 2.78409 R17 2.07034 0.00152 0.02682 -0.01809 0.00873 2.07906 R18 2.07988 0.00225 0.03520 -0.02244 0.01277 2.09264 R19 2.07410 0.00317 0.02713 -0.00979 0.01734 2.09144 R20 2.05845 0.00282 0.01255 0.00250 0.01506 2.07351 A1 2.09881 -0.00137 -0.01083 0.00853 -0.00244 2.09637 A2 2.12515 -0.00064 0.00463 -0.01777 -0.01310 2.11205 A3 2.05920 0.00202 0.00617 0.00920 0.01542 2.07461 A4 2.11626 -0.00190 -0.00669 -0.01338 -0.01982 2.09644 A5 2.12167 -0.00062 0.00390 -0.01084 -0.00707 2.11460 A6 2.04526 0.00253 0.00280 0.02422 0.02689 2.07215 A7 2.06864 0.00309 0.01832 0.00418 0.02209 2.09074 A8 2.13083 -0.00280 -0.01631 0.00832 -0.00923 2.12160 A9 2.04528 0.00002 0.00225 0.00245 0.00399 2.04926 A10 2.07154 0.00367 0.01174 0.00866 0.02122 2.09276 A11 2.04669 0.00197 0.01628 -0.00075 0.01256 2.05926 A12 2.13570 -0.00545 -0.02289 0.00335 -0.01972 2.11597 A13 2.12034 -0.00216 -0.00376 -0.01622 -0.02016 2.10019 A14 2.04184 0.00284 0.00046 0.02857 0.02911 2.07095 A15 2.12096 -0.00067 0.00330 -0.01233 -0.00894 2.11202 A16 2.09036 -0.00130 -0.00871 0.00828 -0.00078 2.08958 A17 2.06204 0.00203 0.00492 0.01004 0.01512 2.07716 A18 2.13074 -0.00073 0.00377 -0.01838 -0.01445 2.11629 A19 2.19329 -0.00512 -0.04475 -0.05465 -0.09982 2.09348 A20 1.68349 0.00114 -0.01273 0.02489 0.01054 1.69403 A21 1.86630 0.00024 0.01316 -0.03305 -0.02423 1.84207 A22 2.08985 0.00831 0.03170 0.02276 0.05509 2.14494 A23 1.81829 -0.00965 -0.03199 -0.00992 -0.03767 1.78062 A24 2.03050 -0.00111 -0.02294 0.00243 -0.02456 2.00594 A25 2.08393 -0.00314 -0.04825 -0.02772 -0.08007 2.00386 A26 1.86699 0.01018 0.07911 0.02306 0.09878 1.96576 A27 1.67048 0.01023 0.11976 0.03618 0.15392 1.82441 A28 1.93641 -0.00255 -0.02926 -0.00866 -0.06098 1.87543 A29 1.85595 -0.00505 -0.01605 0.02338 0.01108 1.86703 A30 2.14696 -0.00709 -0.03663 -0.06934 -0.12781 2.01915 A31 2.07009 -0.00066 -0.01441 -0.00393 -0.03102 2.03907 A32 1.52075 0.01735 0.16728 0.09571 0.26876 1.78952 A33 1.73876 0.00251 0.01554 0.02412 0.03911 1.77787 A34 1.96810 0.00131 -0.01146 0.00692 -0.03425 1.93385 D1 -0.01350 -0.00010 0.00140 -0.00077 0.00078 -0.01272 D2 3.12719 0.00013 -0.00121 0.00143 0.00054 3.12774 D3 3.13760 0.00014 0.00589 0.00472 0.01054 -3.13505 D4 -0.00489 0.00037 0.00328 0.00692 0.01030 0.00541 D5 0.00216 -0.00021 0.00057 -0.00035 0.00012 0.00228 D6 -3.12979 0.00027 0.00305 0.00577 0.00885 -3.12094 D7 3.13459 -0.00046 -0.00376 -0.00577 -0.00958 3.12502 D8 0.00265 0.00002 -0.00127 0.00035 -0.00085 0.00179 D9 0.00180 0.00058 -0.00122 0.00284 0.00160 0.00340 D10 2.84069 0.00180 0.01540 0.06064 0.07682 2.91751 D11 -3.13893 0.00037 0.00128 0.00075 0.00185 -3.13708 D12 -0.30004 0.00159 0.01790 0.05855 0.07706 -0.22297 D13 0.02043 -0.00064 -0.00033 -0.00357 -0.00419 0.01623 D14 2.91081 -0.00069 0.01673 0.04430 0.06295 2.97376 D15 -2.83328 -0.00127 -0.01251 -0.05955 -0.07386 -2.90715 D16 0.05710 -0.00132 0.00456 -0.01168 -0.00672 0.05038 D17 -1.79311 -0.00624 -0.04397 -0.10642 -0.15021 -1.94331 D18 0.25683 -0.00087 0.01997 -0.08333 -0.06741 0.18942 D19 2.65606 -0.01113 -0.15060 -0.13263 -0.27794 2.37812 D20 1.04962 -0.00452 -0.02478 -0.04908 -0.07365 0.97597 D21 3.09955 0.00085 0.03917 -0.02600 0.00915 3.10870 D22 -0.78440 -0.00942 -0.13141 -0.07529 -0.20138 -0.98578 D23 -0.03226 0.00039 0.00238 0.00285 0.00548 -0.02678 D24 3.11977 0.00009 0.00203 0.00096 0.00304 3.12281 D25 -2.90917 -0.00077 -0.02238 -0.04702 -0.06903 -2.97820 D26 0.24285 -0.00107 -0.02273 -0.04892 -0.07147 0.17138 D27 -1.01076 -0.00271 -0.02979 0.02427 -0.00347 -1.01424 D28 0.68868 0.01281 0.15626 0.13392 0.27783 0.96650 D29 -2.94802 -0.00199 -0.03031 -0.02020 -0.04337 -2.99139 D30 1.86971 -0.00131 -0.00592 0.07481 0.07101 1.94072 D31 -2.71404 0.01422 0.18012 0.18447 0.35232 -2.36173 D32 -0.06755 -0.00059 -0.00645 0.03034 0.03111 -0.03644 D33 0.02099 0.00001 -0.00270 -0.00077 -0.00352 0.01746 D34 -3.13065 -0.00047 -0.00528 -0.00696 -0.01228 3.14026 D35 -3.13151 0.00034 -0.00236 0.00145 -0.00080 -3.13231 D36 0.00004 -0.00014 -0.00494 -0.00474 -0.00956 -0.00952 D37 -1.82042 0.00087 0.00299 0.05666 0.05581 -1.76460 D38 0.20818 -0.00029 -0.01346 0.00807 -0.00897 0.19921 D39 -1.07190 0.00102 0.01783 0.02274 0.04083 -1.03107 D40 3.05145 0.00232 0.02056 0.01352 0.04065 3.09210 D41 1.06237 -0.00131 0.00108 0.00347 -0.00085 1.06152 D42 1.20362 -0.00406 -0.03343 -0.03970 -0.07365 1.12997 D43 -0.95621 -0.00276 -0.03070 -0.04892 -0.07384 -1.03005 D44 -2.94528 -0.00639 -0.05017 -0.05897 -0.11534 -3.06062 D45 0.75519 0.00123 0.01154 -0.01964 -0.00522 0.74997 D46 -1.40249 0.00383 0.00428 0.01957 0.02055 -1.38193 D47 2.91528 -0.00036 -0.00364 -0.00344 -0.01656 2.89873 Item Value Threshold Converged? Maximum Force 0.031464 0.000450 NO RMS Force 0.006367 0.000300 NO Maximum Displacement 0.340615 0.001800 NO RMS Displacement 0.086555 0.001200 NO Predicted change in Energy=-2.430880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550555 -1.147969 -0.177925 2 6 0 1.410075 -1.395379 0.573596 3 6 0 0.473712 -0.366784 0.796819 4 6 0 0.694025 0.899352 0.257170 5 6 0 1.838970 1.139345 -0.523414 6 6 0 2.768380 0.129863 -0.733574 7 1 0 3.281524 -1.934581 -0.364777 8 1 0 1.218171 -2.380906 1.000547 9 1 0 1.982290 2.133992 -0.950955 10 1 0 3.658877 0.298679 -1.335922 11 16 0 -2.006491 -0.265617 -0.170492 12 8 0 -1.564222 1.291360 -0.364009 13 8 0 -1.657734 -1.246208 -1.176405 14 6 0 -0.869260 -0.649152 1.342218 15 1 0 -1.007903 -1.670132 1.727966 16 1 0 -1.208040 0.052185 2.129392 17 6 0 -0.408022 1.886715 0.328302 18 1 0 -0.810009 2.084915 1.340231 19 1 0 -0.270486 2.823225 -0.226673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388053 0.000000 3 C 2.423562 1.408763 0.000000 4 C 2.797773 2.424591 1.393864 0.000000 5 C 2.420232 2.795033 2.423916 1.406346 0.000000 6 C 1.410336 2.424881 2.802546 2.424177 1.388173 7 H 1.089949 2.161852 3.419225 3.887563 3.399287 8 H 2.164297 1.091045 2.156945 3.404031 3.885875 9 H 3.419323 3.886920 3.403587 2.154885 1.092087 10 H 2.159195 3.401941 3.890592 3.418932 2.163088 11 S 4.641688 3.674636 2.664081 2.972009 4.109264 12 O 4.787102 4.116323 2.872305 2.374703 3.410313 13 O 4.326235 3.534997 3.034808 3.491323 4.283013 14 C 3.775551 2.518532 1.476741 2.453376 3.743503 15 H 4.070344 2.693451 2.181956 3.414973 4.589832 16 H 4.570680 3.372013 2.186224 2.800135 4.183727 17 C 4.268343 3.760025 2.464796 1.481369 2.516537 18 H 4.904052 4.198685 2.820295 2.200159 3.374073 19 H 4.871451 4.611002 3.431840 2.205828 2.715385 6 7 8 9 10 6 C 0.000000 7 H 2.158995 0.000000 8 H 3.422614 2.514109 0.000000 9 H 2.163730 4.311021 4.977605 0.000000 10 H 1.088259 2.464340 4.312345 2.515456 0.000000 11 S 4.824195 5.548539 4.030412 4.719917 5.811459 12 O 4.500788 5.821336 4.805129 3.692192 5.404701 13 O 4.656195 5.052610 3.781202 4.972560 5.538815 14 C 4.260071 4.668529 2.733693 4.597377 5.345544 15 H 4.853810 4.780030 2.447395 5.530753 5.919667 16 H 4.900462 5.506751 3.616728 4.899048 5.979636 17 C 3.782016 5.356810 4.616168 2.722359 4.672384 18 H 4.574688 5.983648 4.916550 3.612323 5.506667 19 H 4.092171 5.939072 5.550239 2.464676 4.800382 11 12 13 14 15 11 S 0.000000 12 O 1.630101 0.000000 13 O 1.447430 2.666080 0.000000 14 C 1.930981 2.675775 2.705851 0.000000 15 H 2.563977 3.668281 3.006221 1.100192 0.000000 16 H 2.455196 2.807039 3.579992 1.107379 1.779767 17 C 2.726982 1.473275 3.693390 2.769727 3.869118 18 H 3.039548 2.025586 4.260103 2.734710 3.780196 19 H 3.543701 2.009782 4.403037 3.857117 4.955265 16 17 18 19 16 H 0.000000 17 C 2.692481 0.000000 18 H 2.216574 1.106741 0.000000 19 H 3.756157 1.097253 1.814214 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 2.620051 -0.991186 -0.186945 2 6 0 1.474110 -1.369068 0.499142 3 6 0 0.473780 -0.418333 0.782082 4 6 0 0.636456 0.902407 0.367304 5 6 0 1.788137 1.275845 -0.348227 6 6 0 2.780041 0.342524 -0.616675 7 1 0 3.400382 -1.715948 -0.418873 8 1 0 1.326908 -2.398854 0.828159 9 1 0 1.886347 2.312091 -0.678686 10 1 0 3.676666 0.614792 -1.170065 11 16 0 -1.978559 -0.364213 -0.257358 12 8 0 -1.621373 1.225860 -0.293606 13 8 0 -1.544317 -1.227085 -1.335290 14 6 0 -0.866139 -0.823016 1.252843 15 1 0 -0.956932 -1.881324 1.539481 16 1 0 -1.267867 -0.217025 2.088113 17 6 0 -0.522351 1.817126 0.489399 18 1 0 -0.964737 1.898663 1.500597 19 1 0 -0.422804 2.807030 0.026640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8025028 0.8676052 0.7259659 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 347.2569930346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 -0.034426 -0.001390 -0.015066 Ang= -4.31 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) = -0.658325104055E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9981 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 0.001860677 0.002872825 -0.001142853 2 6 0.002212299 -0.002915686 0.005794349 3 6 -0.007398416 -0.013665574 0.000184205 4 6 0.008128906 0.008944773 -0.007952988 5 6 0.003526015 0.005877762 0.002407909 6 6 0.000605686 -0.003590584 0.001500832 7 1 -0.001087533 -0.000541826 0.000824670 8 1 0.001263135 0.000190978 -0.001845148 9 1 0.001067251 -0.001790237 -0.000886594 10 1 -0.000666949 0.001269110 -0.000061740 11 16 0.000417016 -0.014960110 0.020017004 12 8 0.003867682 0.014394130 -0.000116462 13 8 0.002878008 -0.000468383 -0.003976284 14 6 -0.010408740 0.005296869 -0.006017612 15 1 -0.000958871 0.002604186 -0.003958995 16 1 0.003206967 -0.004110062 -0.000712689 17 6 -0.018143696 -0.004887545 -0.005254676 18 1 0.006268665 0.003096895 0.001842726 19 1 0.003361897 0.002382481 -0.000645655 ------------------------------------------------------------------- Cartesian Forces: Max 0.020017004 RMS 0.006125441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014363058 RMS 0.003252275 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 2 3 DE= -2.65D-02 DEPred=-2.43D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.32D-01 DXNew= 8.4853D-01 2.4962D+00 Trust test= 1.09D+00 RLast= 8.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00807 0.01488 0.01506 0.01771 0.01797 Eigenvalues --- 0.01852 0.02014 0.02075 0.02137 0.02197 Eigenvalues --- 0.02388 0.04654 0.05249 0.06622 0.07337 Eigenvalues --- 0.08489 0.09197 0.09589 0.11023 0.11487 Eigenvalues --- 0.14650 0.15924 0.15996 0.16000 0.16001 Eigenvalues --- 0.17222 0.21030 0.21999 0.22223 0.22538 Eigenvalues --- 0.23338 0.24166 0.27005 0.33971 0.34777 Eigenvalues --- 0.34800 0.34865 0.35067 0.35379 0.35437 Eigenvalues --- 0.35528 0.35624 0.35889 0.36893 0.37991 Eigenvalues --- 0.40040 0.41369 0.44686 0.51609 0.53213 Eigenvalues --- 1.06703 RFO step: Lambda=-6.77557586D-03 EMin= 8.06688794D-03 Quartic linear search produced a step of 0.16400. Iteration 1 RMS(Cart)= 0.06498946 RMS(Int)= 0.00362320 Iteration 2 RMS(Cart)= 0.00340523 RMS(Int)= 0.00146463 Iteration 3 RMS(Cart)= 0.00001522 RMS(Int)= 0.00146456 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00146456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62304 0.00096 0.00746 0.00040 0.00780 2.63084 R2 2.66515 -0.00065 -0.00605 -0.00489 -0.01114 2.65401 R3 2.05970 -0.00048 -0.00003 -0.00152 -0.00155 2.05816 R4 2.66218 0.00292 -0.00799 0.00583 -0.00201 2.66017 R5 2.06178 -0.00112 0.00042 -0.00372 -0.00331 2.05847 R6 2.63402 0.01433 -0.00862 0.03935 0.03127 2.66529 R7 2.79064 0.00145 0.01007 0.00575 0.01623 2.80687 R8 2.65761 0.00261 -0.00799 0.00477 -0.00317 2.65444 R9 2.79938 0.00688 0.01315 0.01982 0.03286 2.83224 R10 2.62327 0.00104 0.00743 0.00097 0.00825 2.63152 R11 2.06375 -0.00114 0.00054 -0.00393 -0.00338 2.06036 R12 2.05651 -0.00031 0.00012 -0.00104 -0.00092 2.05559 R13 3.08044 0.01436 -0.00900 0.03821 0.02890 3.10935 R14 2.73525 0.00377 0.00415 0.00403 0.00818 2.74343 R15 3.64902 -0.01354 0.00977 -0.05101 -0.04128 3.60774 R16 2.78409 -0.00267 -0.04685 0.00477 -0.04230 2.74178 R17 2.07906 -0.00368 0.00143 -0.00837 -0.00694 2.07212 R18 2.09264 -0.00409 0.00209 -0.00886 -0.00676 2.08588 R19 2.09144 -0.00004 0.00284 0.00212 0.00496 2.09640 R20 2.07351 0.00278 0.00247 0.00898 0.01144 2.08495 A1 2.09637 0.00230 -0.00040 0.00690 0.00648 2.10285 A2 2.11205 -0.00258 -0.00215 -0.01161 -0.01375 2.09829 A3 2.07461 0.00028 0.00253 0.00471 0.00724 2.08185 A4 2.09644 -0.00044 -0.00325 -0.00222 -0.00512 2.09131 A5 2.11460 -0.00158 -0.00116 -0.00901 -0.01034 2.10426 A6 2.07215 0.00202 0.00441 0.01123 0.01546 2.08761 A7 2.09074 -0.00230 0.00362 -0.00585 -0.00271 2.08802 A8 2.12160 0.00202 -0.00151 0.00825 0.00536 2.12696 A9 2.04926 0.00051 0.00065 0.01063 0.01000 2.05927 A10 2.09276 -0.00055 0.00348 -0.00163 0.00197 2.09473 A11 2.05926 -0.00327 0.00206 -0.00380 -0.00317 2.05609 A12 2.11597 0.00395 -0.00323 0.01341 0.00949 2.12547 A13 2.10019 -0.00119 -0.00331 -0.00429 -0.00745 2.09274 A14 2.07095 0.00248 0.00477 0.01249 0.01719 2.08814 A15 2.11202 -0.00129 -0.00147 -0.00820 -0.00974 2.10228 A16 2.08958 0.00217 -0.00013 0.00702 0.00678 2.09636 A17 2.07716 0.00035 0.00248 0.00463 0.00716 2.08433 A18 2.11629 -0.00252 -0.00237 -0.01163 -0.01394 2.10235 A19 2.09348 -0.00337 -0.01637 -0.03021 -0.04673 2.04675 A20 1.69403 0.00313 0.00173 0.01238 0.01347 1.70750 A21 1.84207 -0.00025 -0.00397 0.00195 -0.00255 1.83952 A22 2.14494 -0.00279 0.00903 -0.00154 0.00670 2.15163 A23 1.78062 0.00416 -0.00618 0.02808 0.02251 1.80313 A24 2.00594 -0.00112 -0.00403 -0.00714 -0.01170 1.99424 A25 2.00386 -0.00105 -0.01313 -0.00626 -0.02070 1.98316 A26 1.96576 -0.00213 0.01620 -0.02121 -0.00541 1.96035 A27 1.82441 -0.00034 0.02524 0.01335 0.03854 1.86294 A28 1.87543 0.00051 -0.01000 -0.00478 -0.01749 1.85794 A29 1.86703 0.00353 0.00182 0.03606 0.03819 1.90522 A30 2.01915 -0.00382 -0.02096 -0.03232 -0.05909 1.96005 A31 2.03907 -0.00271 -0.00509 -0.02671 -0.03575 2.00331 A32 1.78952 0.00152 0.04408 0.03025 0.07601 1.86552 A33 1.77787 0.00305 0.00641 0.03268 0.03938 1.81725 A34 1.93385 0.00039 -0.00562 -0.01684 -0.03153 1.90232 D1 -0.01272 -0.00017 0.00013 -0.00095 -0.00081 -0.01353 D2 3.12774 -0.00016 0.00009 -0.00205 -0.00195 3.12578 D3 -3.13505 -0.00005 0.00173 -0.00050 0.00121 -3.13383 D4 0.00541 -0.00003 0.00169 -0.00160 0.00007 0.00548 D5 0.00228 0.00005 0.00002 0.00199 0.00202 0.00430 D6 -3.12094 0.00019 0.00145 0.00100 0.00246 -3.11848 D7 3.12502 -0.00011 -0.00157 0.00137 -0.00021 3.12481 D8 0.00179 0.00004 -0.00014 0.00038 0.00022 0.00202 D9 0.00340 0.00006 0.00026 -0.00242 -0.00213 0.00127 D10 2.91751 0.00132 0.01260 0.06662 0.07914 2.99665 D11 -3.13708 0.00005 0.00030 -0.00133 -0.00098 -3.13807 D12 -0.22297 0.00131 0.01264 0.06771 0.08029 -0.14268 D13 0.01623 0.00015 -0.00069 0.00468 0.00392 0.02015 D14 2.97376 0.00131 0.01032 0.05397 0.06431 3.03807 D15 -2.90715 -0.00127 -0.01211 -0.06136 -0.07371 -2.98086 D16 0.05038 -0.00012 -0.00110 -0.01207 -0.01333 0.03705 D17 -1.94331 -0.00227 -0.02463 -0.08194 -0.10675 -2.05006 D18 0.18942 -0.00265 -0.01106 -0.09272 -0.10453 0.08489 D19 2.37812 -0.00388 -0.04558 -0.11156 -0.15646 2.22166 D20 0.97597 -0.00139 -0.01208 -0.01653 -0.02833 0.94763 D21 3.10870 -0.00178 0.00150 -0.02730 -0.02611 3.08259 D22 -0.98578 -0.00300 -0.03303 -0.04615 -0.07804 -1.06383 D23 -0.02678 -0.00026 0.00090 -0.00360 -0.00263 -0.02941 D24 3.12281 -0.00027 0.00050 -0.00310 -0.00252 3.12028 D25 -2.97820 -0.00066 -0.01132 -0.05261 -0.06408 -3.04228 D26 0.17138 -0.00067 -0.01172 -0.05211 -0.06398 0.10741 D27 -1.01424 0.00357 -0.00057 0.06075 0.06063 -0.95361 D28 0.96650 0.00570 0.04556 0.10430 0.14555 1.11205 D29 -2.99139 -0.00115 -0.00711 0.01006 0.00593 -2.98546 D30 1.94072 0.00423 0.01165 0.10904 0.12128 2.06200 D31 -2.36173 0.00636 0.05778 0.15258 0.20620 -2.15553 D32 -0.03644 -0.00049 0.00510 0.05834 0.06658 0.03015 D33 0.01746 0.00020 -0.00058 0.00037 -0.00024 0.01723 D34 3.14026 0.00008 -0.00201 0.00157 -0.00044 3.13982 D35 -3.13231 0.00022 -0.00013 -0.00004 -0.00022 -3.13253 D36 -0.00952 0.00011 -0.00157 0.00116 -0.00042 -0.00994 D37 -1.76460 -0.00010 0.00915 0.03260 0.04131 -1.72330 D38 0.19921 0.00045 -0.00147 0.03205 0.02992 0.22913 D39 -1.03107 0.00061 0.00670 0.00922 0.01601 -1.01506 D40 3.09210 0.00042 0.00667 0.01111 0.01858 3.11067 D41 1.06152 0.00107 -0.00014 0.01939 0.01923 1.08075 D42 1.12997 -0.00185 -0.01208 -0.01791 -0.03019 1.09978 D43 -1.03005 -0.00203 -0.01211 -0.01602 -0.02762 -1.05767 D44 -3.06062 -0.00139 -0.01892 -0.00774 -0.02697 -3.08760 D45 0.74997 -0.00088 -0.00086 -0.05841 -0.05882 0.69115 D46 -1.38193 0.00111 0.00337 -0.05308 -0.05083 -1.43277 D47 2.89873 -0.00085 -0.00272 -0.05620 -0.06042 2.83831 Item Value Threshold Converged? Maximum Force 0.014363 0.000450 NO RMS Force 0.003252 0.000300 NO Maximum Displacement 0.236066 0.001800 NO RMS Displacement 0.065264 0.001200 NO Predicted change in Energy=-4.944359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582086 -1.132313 -0.142666 2 6 0 1.414441 -1.406206 0.564267 3 6 0 0.447803 -0.397572 0.737158 4 6 0 0.670802 0.883225 0.190264 5 6 0 1.840965 1.140228 -0.543058 6 6 0 2.796311 0.139193 -0.699298 7 1 0 3.331031 -1.909863 -0.286542 8 1 0 1.240326 -2.396203 0.983974 9 1 0 1.997748 2.126748 -0.980028 10 1 0 3.704949 0.327928 -1.266757 11 16 0 -2.089707 -0.252602 -0.097628 12 8 0 -1.641666 1.317293 -0.302604 13 8 0 -1.770850 -1.180479 -1.167665 14 6 0 -0.887524 -0.683087 1.321611 15 1 0 -1.013371 -1.713115 1.675953 16 1 0 -1.148777 -0.026633 2.169663 17 6 0 -0.440362 1.884972 0.280224 18 1 0 -0.685088 2.149171 1.329512 19 1 0 -0.274705 2.812220 -0.294285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392180 0.000000 3 C 2.422622 1.407702 0.000000 4 C 2.797542 2.436057 1.410412 0.000000 5 C 2.423637 2.809345 2.438172 1.404668 0.000000 6 C 1.404442 2.427843 2.804820 2.421300 1.392540 7 H 1.089130 2.156586 3.412915 3.886580 3.404284 8 H 2.160337 1.089295 2.164148 3.421839 3.898581 9 H 3.415275 3.899597 3.423923 2.162572 1.090296 10 H 2.157940 3.406801 3.892432 3.411350 2.158241 11 S 4.754111 3.748061 2.675228 2.998899 4.193873 12 O 4.885307 4.184341 2.896161 2.403923 3.495410 13 O 4.472247 3.632715 3.027163 3.473400 4.338320 14 C 3.792638 2.528936 1.485329 2.482269 3.774404 15 H 4.070874 2.687808 2.178766 3.432884 4.605737 16 H 4.526448 3.324245 2.176863 2.838438 4.202259 17 C 4.291624 3.788513 2.491512 1.498758 2.537103 18 H 4.858999 4.199325 2.849601 2.176912 3.302337 19 H 4.872739 4.624440 3.447993 2.202225 2.708045 6 7 8 9 10 6 C 0.000000 7 H 2.157527 0.000000 8 H 3.418000 2.494351 0.000000 9 H 2.160299 4.307296 4.988795 0.000000 10 H 1.087774 2.471506 4.308253 2.496498 0.000000 11 S 4.938490 5.671561 4.105363 4.811156 5.939858 12 O 4.608788 5.928112 4.873522 3.789387 5.522202 13 O 4.777014 5.228534 3.895473 5.017497 5.680623 14 C 4.281456 4.678392 2.752546 4.638697 5.367738 15 H 4.856598 4.771156 2.454505 5.555684 5.923507 16 H 4.880795 5.445014 3.567706 4.945525 5.957629 17 C 3.805689 5.380093 4.652788 2.755190 4.690537 18 H 4.502913 5.934358 4.948438 3.540069 5.415715 19 H 4.091486 5.941335 5.572875 2.470660 4.791143 11 12 13 14 15 11 S 0.000000 12 O 1.645396 0.000000 13 O 1.451759 2.646485 0.000000 14 C 1.909136 2.684833 2.687779 0.000000 15 H 2.537161 3.673257 2.990591 1.096519 0.000000 16 H 2.465161 2.856778 3.585539 1.103801 1.762471 17 C 2.726231 1.450890 3.641919 2.807021 3.901619 18 H 3.127011 2.066607 4.301318 2.839494 3.891663 19 H 3.567358 2.025699 4.352342 3.899210 4.990603 16 17 18 19 16 H 0.000000 17 C 2.779580 0.000000 18 H 2.378021 1.109368 0.000000 19 H 3.859291 1.103309 1.801324 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 2.681199 -0.975962 -0.185035 2 6 0 1.509619 -1.397611 0.437684 3 6 0 0.481730 -0.471214 0.696251 4 6 0 0.647869 0.877890 0.319981 5 6 0 1.823758 1.286235 -0.330889 6 6 0 2.839421 0.364688 -0.572440 7 1 0 3.477686 -1.688592 -0.394726 8 1 0 1.379553 -2.440122 0.725464 9 1 0 1.937269 2.326539 -0.636878 10 1 0 3.753064 0.670795 -1.077223 11 16 0 -2.032503 -0.357963 -0.210749 12 8 0 -1.669118 1.246790 -0.203786 13 8 0 -1.627523 -1.126642 -1.373816 14 6 0 -0.852667 -0.897975 1.189671 15 1 0 -0.930221 -1.969418 1.409551 16 1 0 -1.177626 -0.367414 2.101418 17 6 0 -0.521242 1.800154 0.489937 18 1 0 -0.813500 1.917825 1.553626 19 1 0 -0.391163 2.799388 0.040601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8415793 0.8393832 0.7011345 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 345.9419661626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.017378 -0.004570 0.001442 Ang= -2.07 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) = -0.716812098622E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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 0.001016578 0.001293853 -0.001018725 2 6 -0.001073027 0.001970651 0.003732077 3 6 -0.003287362 -0.002947791 -0.001764178 4 6 0.000361307 -0.000127659 -0.004095045 5 6 -0.001293207 0.002089104 0.004580159 6 6 0.000471161 -0.001974287 0.000646846 7 1 -0.000091717 -0.000462996 0.000458708 8 1 0.000258974 0.000249375 -0.000988633 9 1 0.000054851 -0.000980229 -0.000383060 10 1 0.000110078 0.000664955 -0.000113643 11 16 0.004045580 -0.013494120 0.015937169 12 8 0.002370111 0.013108090 0.001507306 13 8 0.001201259 0.000650696 -0.002309335 14 6 -0.004006143 0.007980315 -0.008422407 15 1 -0.001290745 -0.000182553 -0.003220543 16 1 0.001295536 -0.001463554 -0.000906424 17 6 0.000312216 -0.005828428 -0.000344464 18 1 -0.000149971 0.000153043 -0.001355651 19 1 -0.000305479 -0.000698465 -0.001940158 ------------------------------------------------------------------- Cartesian Forces: Max 0.015937169 RMS 0.004069714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013551460 RMS 0.002144949 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.85D-03 DEPred=-4.94D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 1.4270D+00 1.3945D+00 Trust test= 1.18D+00 RLast= 4.65D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00788 0.01150 0.01482 0.01715 0.01787 Eigenvalues --- 0.01793 0.01978 0.02004 0.02066 0.02180 Eigenvalues --- 0.02375 0.04802 0.05173 0.06834 0.07463 Eigenvalues --- 0.08533 0.09102 0.09732 0.11008 0.11633 Eigenvalues --- 0.14769 0.15949 0.15996 0.16000 0.16010 Eigenvalues --- 0.17143 0.21092 0.21998 0.22326 0.22773 Eigenvalues --- 0.23216 0.24395 0.25340 0.34713 0.34793 Eigenvalues --- 0.34832 0.35010 0.35078 0.35408 0.35503 Eigenvalues --- 0.35593 0.35735 0.35945 0.36868 0.37015 Eigenvalues --- 0.40120 0.42041 0.45253 0.51657 0.53048 Eigenvalues --- 1.06621 RFO step: Lambda=-3.76411739D-03 EMin= 7.87835344D-03 Quartic linear search produced a step of 0.74691. Iteration 1 RMS(Cart)= 0.08212346 RMS(Int)= 0.00477550 Iteration 2 RMS(Cart)= 0.00503929 RMS(Int)= 0.00117680 Iteration 3 RMS(Cart)= 0.00002610 RMS(Int)= 0.00117657 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00117657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63084 0.00059 0.00583 0.00141 0.00696 2.63780 R2 2.65401 -0.00120 -0.00832 -0.00572 -0.01461 2.63940 R3 2.05816 0.00021 -0.00116 0.00147 0.00032 2.05847 R4 2.66017 -0.00180 -0.00150 -0.01445 -0.01564 2.64453 R5 2.05847 -0.00065 -0.00247 -0.00202 -0.00449 2.05398 R6 2.66529 -0.00128 0.02336 -0.02697 -0.00250 2.66280 R7 2.80687 -0.00352 0.01212 -0.01418 -0.00160 2.80527 R8 2.65444 -0.00243 -0.00237 -0.01709 -0.01919 2.63525 R9 2.83224 -0.00183 0.02454 -0.01008 0.01453 2.84677 R10 2.63152 0.00070 0.00616 0.00185 0.00771 2.63923 R11 2.06036 -0.00073 -0.00253 -0.00242 -0.00495 2.05541 R12 2.05559 0.00027 -0.00068 0.00156 0.00088 2.05647 R13 3.10935 0.00914 0.02159 0.02533 0.04627 3.15561 R14 2.74343 0.00155 0.00611 0.00154 0.00765 2.75108 R15 3.60774 -0.01355 -0.03083 -0.06334 -0.09392 3.51383 R16 2.74178 -0.00390 -0.03160 -0.01894 -0.05118 2.69060 R17 2.07212 -0.00072 -0.00518 0.00250 -0.00268 2.06944 R18 2.08588 -0.00187 -0.00505 -0.00183 -0.00688 2.07900 R19 2.09640 -0.00121 0.00371 -0.00382 -0.00011 2.09629 R20 2.08495 0.00038 0.00855 -0.00052 0.00803 2.09298 A1 2.10285 -0.00047 0.00484 -0.00627 -0.00156 2.10129 A2 2.09829 -0.00037 -0.01027 0.00092 -0.00931 2.08899 A3 2.08185 0.00084 0.00541 0.00554 0.01099 2.09284 A4 2.09131 0.00036 -0.00383 0.00302 -0.00002 2.09129 A5 2.10426 -0.00070 -0.00772 -0.00190 -0.01002 2.09424 A6 2.08761 0.00034 0.01155 -0.00113 0.01003 2.09764 A7 2.08802 -0.00017 -0.00203 0.00278 0.00001 2.08803 A8 2.12696 0.00039 0.00400 0.00215 0.00290 2.12986 A9 2.05927 -0.00011 0.00747 0.00007 0.00517 2.06444 A10 2.09473 0.00053 0.00147 0.00264 0.00361 2.09834 A11 2.05609 -0.00135 -0.00237 0.00325 -0.00179 2.05430 A12 2.12547 0.00092 0.00709 0.00068 0.00489 2.13036 A13 2.09274 0.00015 -0.00557 0.00342 -0.00145 2.09128 A14 2.08814 0.00043 0.01284 -0.00191 0.01058 2.09872 A15 2.10228 -0.00058 -0.00727 -0.00148 -0.00911 2.09318 A16 2.09636 -0.00041 0.00506 -0.00531 -0.00041 2.09595 A17 2.08433 0.00083 0.00535 0.00518 0.01061 2.09494 A18 2.10235 -0.00042 -0.01041 0.00020 -0.01014 2.09221 A19 2.04675 -0.00225 -0.03490 -0.02422 -0.05891 1.98783 A20 1.70750 0.00033 0.01006 -0.00026 0.00843 1.71593 A21 1.83952 0.00088 -0.00190 0.01021 0.00834 1.84787 A22 2.15163 -0.00426 0.00500 -0.01374 -0.01143 2.14020 A23 1.80313 0.00479 0.01681 0.02605 0.04277 1.84590 A24 1.99424 -0.00100 -0.00874 -0.00782 -0.01656 1.97768 A25 1.98316 -0.00119 -0.01546 -0.00442 -0.02176 1.96140 A26 1.96035 -0.00315 -0.00404 -0.02793 -0.03174 1.92860 A27 1.86294 -0.00093 0.02878 0.00543 0.03458 1.89752 A28 1.85794 0.00130 -0.01306 0.00815 -0.00531 1.85263 A29 1.90522 0.00458 0.02853 0.03043 0.05843 1.96365 A30 1.96005 -0.00068 -0.04414 0.01231 -0.03542 1.92463 A31 2.00331 -0.00088 -0.02670 -0.00311 -0.03250 1.97081 A32 1.86552 -0.00289 0.05677 -0.03180 0.02572 1.89124 A33 1.81725 -0.00112 0.02942 -0.02022 0.01026 1.82752 A34 1.90232 0.00081 -0.02355 0.00772 -0.02132 1.88100 D1 -0.01353 0.00003 -0.00060 0.00386 0.00321 -0.01032 D2 3.12578 0.00001 -0.00146 0.00096 -0.00066 3.12512 D3 -3.13383 -0.00013 0.00091 -0.00659 -0.00561 -3.13944 D4 0.00548 -0.00014 0.00005 -0.00948 -0.00948 -0.00400 D5 0.00430 -0.00007 0.00151 -0.00536 -0.00376 0.00055 D6 -3.11848 -0.00011 0.00183 -0.00959 -0.00777 -3.12625 D7 3.12481 0.00007 -0.00016 0.00493 0.00484 3.12964 D8 0.00202 0.00003 0.00017 0.00070 0.00082 0.00284 D9 0.00127 0.00008 -0.00159 0.00496 0.00329 0.00456 D10 2.99665 0.00093 0.05911 0.04556 0.10415 3.10081 D11 -3.13807 0.00009 -0.00073 0.00783 0.00720 -3.13087 D12 -0.14268 0.00095 0.05997 0.04843 0.10806 -0.03462 D13 0.02015 -0.00012 0.00292 -0.01221 -0.00918 0.01097 D14 3.03807 0.00082 0.04803 0.04644 0.09425 3.13231 D15 -2.98086 -0.00099 -0.05506 -0.05141 -0.10610 -3.08696 D16 0.03705 -0.00004 -0.00995 0.00724 -0.00268 0.03437 D17 -2.05006 -0.00089 -0.07973 -0.05390 -0.13370 -2.18376 D18 0.08489 -0.00206 -0.07807 -0.07499 -0.15348 -0.06858 D19 2.22166 -0.00207 -0.11686 -0.07379 -0.19012 2.03154 D20 0.94763 -0.00005 -0.02116 -0.01372 -0.03456 0.91307 D21 3.08259 -0.00123 -0.01950 -0.03482 -0.05434 3.02825 D22 -1.06383 -0.00124 -0.05829 -0.03361 -0.09098 -1.15481 D23 -0.02941 0.00008 -0.00196 0.01073 0.00868 -0.02073 D24 3.12028 0.00000 -0.00189 0.00589 0.00405 3.12433 D25 -3.04228 -0.00074 -0.04786 -0.05051 -0.09888 -3.14117 D26 0.10741 -0.00082 -0.04778 -0.05535 -0.10351 0.00390 D27 -0.95361 0.00177 0.04528 0.02884 0.07472 -0.87889 D28 1.11205 0.00076 0.10871 0.01677 0.12267 1.23473 D29 -2.98546 0.00057 0.00443 0.03535 0.04238 -2.94308 D30 2.06200 0.00270 0.09059 0.08875 0.18005 2.24205 D31 -2.15553 0.00169 0.15401 0.07667 0.22801 -1.92752 D32 0.03015 0.00150 0.04973 0.09526 0.14772 0.17786 D33 0.01723 0.00000 -0.00018 -0.00206 -0.00224 0.01499 D34 3.13982 0.00006 -0.00033 0.00227 0.00200 -3.14137 D35 -3.13253 0.00009 -0.00016 0.00282 0.00247 -3.13006 D36 -0.00994 0.00014 -0.00031 0.00714 0.00670 -0.00324 D37 -1.72330 -0.00040 0.03085 0.03188 0.06271 -1.66059 D38 0.22913 0.00004 0.02234 0.03516 0.05699 0.28612 D39 -1.01506 0.00072 0.01196 -0.00313 0.00832 -1.00674 D40 3.11067 0.00058 0.01387 0.00500 0.01912 3.12979 D41 1.08075 0.00127 0.01436 0.00691 0.02242 1.10316 D42 1.09978 -0.00131 -0.02255 -0.02623 -0.04965 1.05013 D43 -1.05767 -0.00145 -0.02063 -0.01810 -0.03885 -1.09652 D44 -3.08760 -0.00076 -0.02015 -0.01620 -0.03556 -3.12315 D45 0.69115 -0.00112 -0.04393 -0.05221 -0.09584 0.59531 D46 -1.43277 -0.00121 -0.03797 -0.06546 -0.10453 -1.53730 D47 2.83831 -0.00040 -0.04512 -0.05157 -0.09629 2.74203 Item Value Threshold Converged? Maximum Force 0.013551 0.000450 NO RMS Force 0.002145 0.000300 NO Maximum Displacement 0.271475 0.001800 NO RMS Displacement 0.082883 0.001200 NO Predicted change in Energy=-3.408173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.616255 -1.113817 -0.100230 2 6 0 1.415165 -1.410460 0.546161 3 6 0 0.421942 -0.430441 0.653241 4 6 0 0.641676 0.847468 0.101695 5 6 0 1.836629 1.130971 -0.558898 6 6 0 2.828123 0.151759 -0.651799 7 1 0 3.387097 -1.878889 -0.184117 8 1 0 1.251179 -2.402219 0.959583 9 1 0 2.000087 2.112229 -0.998732 10 1 0 3.761043 0.372135 -1.166926 11 16 0 -2.170561 -0.235489 0.019402 12 8 0 -1.722671 1.359097 -0.193163 13 8 0 -1.914508 -1.079344 -1.138924 14 6 0 -0.892576 -0.707377 1.284937 15 1 0 -1.017600 -1.753192 1.584742 16 1 0 -1.055936 -0.107299 2.192445 17 6 0 -0.461364 1.865258 0.231249 18 1 0 -0.555218 2.198300 1.285213 19 1 0 -0.294349 2.764216 -0.393782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395864 0.000000 3 C 2.418622 1.399427 0.000000 4 C 2.790408 2.427772 1.409091 0.000000 5 C 2.420179 2.803152 2.430767 1.394515 0.000000 6 C 1.396711 2.423240 2.798535 2.415019 1.396620 7 H 1.089297 2.154355 3.404602 3.879697 3.406416 8 H 2.155601 1.086920 2.160877 3.415836 3.889983 9 H 3.405047 3.890781 3.418294 2.157740 1.087677 10 H 2.157877 3.408146 3.886738 3.400852 2.156130 11 S 4.868201 3.809916 2.675972 3.014671 4.273080 12 O 4.995020 4.250066 2.918597 2.436974 3.585306 13 O 4.648428 3.746448 3.015282 3.433048 4.392374 14 C 3.794177 2.523051 1.484483 2.484257 3.771977 15 H 4.056210 2.667295 2.165559 3.422873 4.589141 16 H 4.444595 3.242656 2.158169 2.857394 4.179729 17 C 4.296103 3.788253 2.495704 1.506445 2.538559 18 H 4.790387 4.177530 2.874806 2.158243 3.203259 19 H 4.857667 4.608021 3.437320 2.189877 2.689948 6 7 8 9 10 6 C 0.000000 7 H 2.157478 0.000000 8 H 3.406775 2.478723 0.000000 9 H 2.156258 4.303071 4.977560 0.000000 10 H 1.088237 2.484524 4.303313 2.481367 0.000000 11 S 5.058391 5.799115 4.157759 4.893126 6.079515 12 O 4.730512 6.049327 4.931542 3.882664 5.656273 13 O 4.923968 5.445910 4.021853 5.052707 5.858280 14 C 4.281666 4.673987 2.752096 4.640348 5.369651 15 H 4.839478 4.748265 2.441192 5.542767 5.909664 16 H 4.821074 5.341078 3.479854 4.944613 5.892242 17 C 3.812686 5.385333 4.655602 2.762714 4.691804 18 H 4.403106 5.858690 4.953169 3.428323 5.289421 19 H 4.079380 5.929201 5.559884 2.460790 4.771374 11 12 13 14 15 11 S 0.000000 12 O 1.669879 0.000000 13 O 1.455807 2.622453 0.000000 14 C 1.859436 2.672855 2.656654 0.000000 15 H 2.466380 3.653001 2.945653 1.095100 0.000000 16 H 2.445595 2.878538 3.574918 1.100159 1.754918 17 C 2.716500 1.423805 3.558045 2.813299 3.903143 18 H 3.183542 2.062233 4.297332 2.925195 3.989713 19 H 3.562180 2.013631 4.237111 3.902298 4.984439 16 17 18 19 16 H 0.000000 17 C 2.844431 0.000000 18 H 2.527761 1.109309 0.000000 19 H 3.938805 1.107557 1.790904 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 2.749397 -0.956283 -0.168328 2 6 0 1.544134 -1.414131 0.366605 3 6 0 0.490509 -0.517301 0.576287 4 6 0 0.654383 0.841156 0.239719 5 6 0 1.854863 1.287945 -0.311550 6 6 0 2.906166 0.389596 -0.507197 7 1 0 3.567415 -1.656608 -0.332526 8 1 0 1.424050 -2.465760 0.613690 9 1 0 1.976074 2.333333 -0.586346 10 1 0 3.843434 0.737370 -0.937129 11 16 0 -2.082523 -0.363612 -0.142540 12 8 0 -1.723201 1.266128 -0.084832 13 8 0 -1.731642 -1.000520 -1.403732 14 6 0 -0.828505 -0.959445 1.094361 15 1 0 -0.902084 -2.044491 1.222831 16 1 0 -1.062592 -0.518677 2.074808 17 6 0 -0.511914 1.765866 0.472184 18 1 0 -0.666326 1.924016 1.559249 19 1 0 -0.375047 2.759324 0.002087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9177891 0.8132450 0.6781773 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 345.5282303400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.018209 -0.005240 0.001060 Ang= -2.17 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) = -0.753382718407E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-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 0.001482356 -0.001862619 -0.000275116 2 6 0.000438073 -0.001330147 0.001065300 3 6 -0.000383755 -0.001192631 0.001965061 4 6 -0.006469162 0.002489766 0.000839264 5 6 0.001713113 0.001951154 0.000060326 6 6 0.001758249 0.000594048 -0.001433736 7 1 0.000266885 -0.000066953 0.000068811 8 1 -0.000190353 -0.000767710 0.000150942 9 1 0.000036987 0.000705155 -0.000603474 10 1 0.000305294 0.000068161 0.000048635 11 16 0.000849902 -0.006040818 0.004449977 12 8 -0.005121536 0.003840977 -0.000323377 13 8 -0.000289863 0.000615989 -0.001249715 14 6 -0.002087003 0.003282602 -0.004379216 15 1 -0.000886772 -0.003294709 -0.000298607 16 1 -0.000090992 0.000926793 0.001419199 17 6 0.012915694 0.001158811 0.000517728 18 1 -0.002523268 -0.000433285 0.000171422 19 1 -0.001723848 -0.000644584 -0.002193422 ------------------------------------------------------------------- Cartesian Forces: Max 0.012915694 RMS 0.002679415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005136258 RMS 0.001330668 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.66D-03 DEPred=-3.41D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 2.3452D+00 1.7911D+00 Trust test= 1.07D+00 RLast= 5.97D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00731 0.01061 0.01475 0.01623 0.01752 Eigenvalues --- 0.01784 0.01843 0.01996 0.02057 0.02177 Eigenvalues --- 0.02369 0.04975 0.05320 0.06697 0.07506 Eigenvalues --- 0.08417 0.09099 0.10030 0.11117 0.11955 Eigenvalues --- 0.14638 0.15992 0.15998 0.16000 0.16019 Eigenvalues --- 0.17007 0.20841 0.21999 0.22382 0.22892 Eigenvalues --- 0.23574 0.24639 0.25214 0.34529 0.34786 Eigenvalues --- 0.34803 0.34886 0.35066 0.35415 0.35484 Eigenvalues --- 0.35579 0.35631 0.36685 0.36922 0.37171 Eigenvalues --- 0.40445 0.42275 0.46081 0.51654 0.53324 Eigenvalues --- 1.06605 RFO step: Lambda=-1.50204444D-03 EMin= 7.30996924D-03 Quartic linear search produced a step of 0.20700. Iteration 1 RMS(Cart)= 0.04216655 RMS(Int)= 0.00121006 Iteration 2 RMS(Cart)= 0.00133746 RMS(Int)= 0.00031264 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00031264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63780 0.00249 0.00144 0.00366 0.00508 2.64288 R2 2.63940 0.00258 -0.00302 0.00767 0.00461 2.64401 R3 2.05847 0.00023 0.00007 0.00080 0.00086 2.05934 R4 2.64453 0.00288 -0.00324 0.01076 0.00753 2.65207 R5 2.05398 0.00079 -0.00093 0.00237 0.00144 2.05542 R6 2.66280 0.00297 -0.00052 0.01350 0.01298 2.67578 R7 2.80527 0.00114 -0.00033 0.00047 0.00026 2.80553 R8 2.63525 0.00356 -0.00397 0.01287 0.00892 2.64417 R9 2.84677 -0.00252 0.00301 -0.00791 -0.00505 2.84172 R10 2.63923 0.00239 0.00160 0.00353 0.00511 2.64434 R11 2.05541 0.00089 -0.00102 0.00266 0.00164 2.05705 R12 2.05647 0.00025 0.00018 0.00086 0.00104 2.05751 R13 3.15561 0.00457 0.00958 0.01727 0.02684 3.18245 R14 2.75108 0.00059 0.00158 -0.00002 0.00156 2.75264 R15 3.51383 -0.00255 -0.01944 -0.02037 -0.03961 3.47422 R16 2.69060 0.00514 -0.01059 0.03770 0.02692 2.71753 R17 2.06944 0.00317 -0.00055 0.00999 0.00944 2.07888 R18 2.07900 0.00169 -0.00142 0.00479 0.00336 2.08236 R19 2.09629 0.00025 -0.00002 0.00019 0.00016 2.09645 R20 2.09298 0.00045 0.00166 0.00135 0.00301 2.09599 A1 2.10129 0.00003 -0.00032 -0.00034 -0.00069 2.10060 A2 2.08899 0.00007 -0.00193 0.00079 -0.00113 2.08785 A3 2.09284 -0.00010 0.00228 -0.00043 0.00185 2.09469 A4 2.09129 0.00015 0.00000 0.00320 0.00322 2.09451 A5 2.09424 -0.00007 -0.00207 -0.00148 -0.00358 2.09066 A6 2.09764 -0.00008 0.00208 -0.00175 0.00030 2.09794 A7 2.08803 0.00002 0.00000 -0.00197 -0.00197 2.08606 A8 2.12986 0.00061 0.00060 -0.00301 -0.00254 2.12732 A9 2.06444 -0.00065 0.00107 0.00464 0.00490 2.06934 A10 2.09834 -0.00044 0.00075 -0.00450 -0.00379 2.09455 A11 2.05430 0.00101 -0.00037 0.01457 0.01298 2.06728 A12 2.13036 -0.00057 0.00101 -0.00989 -0.00906 2.12129 A13 2.09128 0.00017 -0.00030 0.00366 0.00339 2.09468 A14 2.09872 -0.00007 0.00219 -0.00188 0.00028 2.09900 A15 2.09318 -0.00010 -0.00189 -0.00176 -0.00368 2.08950 A16 2.09595 0.00006 -0.00008 -0.00001 -0.00011 2.09584 A17 2.09494 -0.00007 0.00220 -0.00033 0.00187 2.09680 A18 2.09221 0.00002 -0.00210 0.00039 -0.00170 2.09050 A19 1.98783 -0.00150 -0.01220 -0.01030 -0.02231 1.96553 A20 1.71593 0.00059 0.00175 0.00705 0.00784 1.72378 A21 1.84787 0.00137 0.00173 0.01424 0.01620 1.86406 A22 2.14020 -0.00160 -0.00237 -0.00106 -0.00509 2.13511 A23 1.84590 0.00209 0.00885 0.02102 0.02959 1.87549 A24 1.97768 -0.00022 -0.00343 -0.00310 -0.00633 1.97135 A25 1.96140 -0.00076 -0.00450 -0.00322 -0.00803 1.95337 A26 1.92860 -0.00121 -0.00657 -0.01400 -0.02022 1.90839 A27 1.89752 -0.00062 0.00716 -0.00570 0.00134 1.89886 A28 1.85263 0.00062 -0.00110 0.00399 0.00278 1.85541 A29 1.96365 0.00120 0.01209 0.01332 0.02437 1.98802 A30 1.92463 0.00098 -0.00733 0.01766 0.01040 1.93503 A31 1.97081 0.00105 -0.00673 0.00597 -0.00072 1.97009 A32 1.89124 -0.00309 0.00532 -0.03455 -0.02914 1.86210 A33 1.82752 -0.00129 0.00212 -0.01812 -0.01541 1.81211 A34 1.88100 0.00088 -0.00441 0.01240 0.00735 1.88836 D1 -0.01032 -0.00005 0.00066 0.00026 0.00085 -0.00947 D2 3.12512 -0.00020 -0.00014 -0.00564 -0.00583 3.11929 D3 -3.13944 -0.00004 -0.00116 -0.00145 -0.00264 3.14111 D4 -0.00400 -0.00020 -0.00196 -0.00735 -0.00931 -0.01331 D5 0.00055 0.00006 -0.00078 0.00134 0.00056 0.00111 D6 -3.12625 -0.00004 -0.00161 -0.00320 -0.00477 -3.13103 D7 3.12964 0.00006 0.00100 0.00306 0.00403 3.13368 D8 0.00284 -0.00004 0.00017 -0.00148 -0.00130 0.00154 D9 0.00456 -0.00002 0.00068 -0.00060 0.00015 0.00471 D10 3.10081 -0.00038 0.02156 -0.00927 0.01218 3.11298 D11 -3.13087 0.00013 0.00149 0.00531 0.00686 -3.12400 D12 -0.03462 -0.00023 0.02237 -0.00336 0.01889 -0.01573 D13 0.01097 0.00007 -0.00190 -0.00072 -0.00260 0.00837 D14 3.13231 0.00010 0.01951 0.00928 0.02879 -3.12208 D15 -3.08696 0.00039 -0.02196 0.00781 -0.01404 -3.10101 D16 0.03437 0.00042 -0.00055 0.01781 0.01735 0.05172 D17 -2.18376 -0.00014 -0.02768 -0.02258 -0.05054 -2.23430 D18 -0.06858 -0.00035 -0.03177 -0.02758 -0.05948 -0.12806 D19 2.03154 -0.00027 -0.03935 -0.02700 -0.06628 1.96527 D20 0.91307 -0.00048 -0.00715 -0.03129 -0.03879 0.87428 D21 3.02825 -0.00070 -0.01125 -0.03629 -0.04773 2.98052 D22 -1.15481 -0.00061 -0.01883 -0.03571 -0.05453 -1.20934 D23 -0.02073 -0.00006 0.00180 0.00229 0.00399 -0.01675 D24 3.12433 -0.00012 0.00084 -0.00403 -0.00332 3.12102 D25 -3.14117 -0.00011 -0.02047 -0.00845 -0.02866 3.11336 D26 0.00390 -0.00017 -0.02143 -0.01477 -0.03597 -0.03207 D27 -0.87889 0.00166 0.01547 0.04175 0.05763 -0.82126 D28 1.23473 -0.00078 0.02539 0.01912 0.04442 1.27914 D29 -2.94308 0.00175 0.00877 0.05160 0.06088 -2.88220 D30 2.24205 0.00169 0.03727 0.05202 0.08959 2.33165 D31 -1.92752 -0.00075 0.04720 0.02939 0.07638 -1.85113 D32 0.17786 0.00178 0.03058 0.06187 0.09284 0.27071 D33 0.01499 -0.00001 -0.00046 -0.00257 -0.00295 0.01204 D34 -3.14137 0.00009 0.00041 0.00195 0.00239 -3.13898 D35 -3.13006 0.00005 0.00051 0.00373 0.00432 -3.12574 D36 -0.00324 0.00016 0.00139 0.00825 0.00966 0.00642 D37 -1.66059 -0.00113 0.01298 0.02313 0.03628 -1.62431 D38 0.28612 0.00025 0.01180 0.03976 0.05136 0.33747 D39 -1.00674 0.00082 0.00172 0.00814 0.00968 -0.99706 D40 3.12979 0.00047 0.00396 0.00679 0.01082 3.14061 D41 1.10316 0.00076 0.00464 0.01315 0.01792 1.12108 D42 1.05013 -0.00014 -0.01028 0.00426 -0.00624 1.04389 D43 -1.09652 -0.00050 -0.00804 0.00291 -0.00511 -1.10163 D44 -3.12315 -0.00020 -0.00736 0.00928 0.00200 -3.12116 D45 0.59531 -0.00140 -0.01984 -0.06885 -0.08867 0.50664 D46 -1.53730 -0.00127 -0.02164 -0.07575 -0.09694 -1.63424 D47 2.74203 -0.00027 -0.01993 -0.06580 -0.08579 2.65624 Item Value Threshold Converged? Maximum Force 0.005136 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.148555 0.001800 NO RMS Displacement 0.042001 0.001200 NO Predicted change in Energy=-9.280995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.635968 -1.110162 -0.081426 2 6 0 1.425739 -1.414044 0.550205 3 6 0 0.417115 -0.442278 0.639200 4 6 0 0.633302 0.840893 0.080918 5 6 0 1.841764 1.129520 -0.562646 6 6 0 2.844894 0.156750 -0.637222 7 1 0 3.415083 -1.869303 -0.146608 8 1 0 1.265280 -2.408409 0.960740 9 1 0 2.004933 2.108367 -1.010042 10 1 0 3.784674 0.386336 -1.136784 11 16 0 -2.201627 -0.230761 0.074234 12 8 0 -1.763732 1.383262 -0.124025 13 8 0 -1.993119 -1.019997 -1.132172 14 6 0 -0.896273 -0.730532 1.268501 15 1 0 -1.024900 -1.792388 1.525645 16 1 0 -1.036591 -0.166304 2.204571 17 6 0 -0.453677 1.871676 0.212431 18 1 0 -0.513159 2.252795 1.252608 19 1 0 -0.311259 2.737483 -0.466034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398554 0.000000 3 C 2.426659 1.403414 0.000000 4 C 2.800650 2.435760 1.415960 0.000000 5 C 2.424564 2.807353 2.438156 1.399235 0.000000 6 C 1.399152 2.427216 2.807525 2.423822 1.399326 7 H 1.089754 2.156455 3.411994 3.890402 3.411944 8 H 2.156464 1.087680 2.165281 3.425119 3.894866 9 H 3.408733 3.895794 3.427382 2.162881 1.088544 10 H 2.161669 3.413484 3.896302 3.408895 2.157975 11 S 4.919340 3.845061 2.687329 3.030728 4.313351 12 O 5.057306 4.295607 2.944691 2.466160 3.640931 13 O 4.747699 3.830700 3.046432 3.439853 4.432958 14 C 3.800414 2.524852 1.484621 2.493858 3.782821 15 H 4.055867 2.664631 2.165176 3.430894 4.595244 16 H 4.427678 3.218206 2.154022 2.883208 4.197806 17 C 4.303907 3.800297 2.508943 1.503774 2.533888 18 H 4.796470 4.206947 2.916351 2.163492 3.178452 19 H 4.861938 4.613575 3.444264 2.188243 2.688938 6 7 8 9 10 6 C 0.000000 7 H 2.161182 0.000000 8 H 3.410089 2.477601 0.000000 9 H 2.157159 4.307655 4.983204 0.000000 10 H 1.088788 2.490974 4.307848 2.479704 0.000000 11 S 5.111136 5.855000 4.188972 4.933794 6.138662 12 O 4.796576 6.115539 4.972766 3.938736 5.727509 13 O 5.003607 5.562491 4.114016 5.077992 5.946486 14 C 4.291314 4.678367 2.753597 4.654900 5.379968 15 H 4.842772 4.745081 2.437934 5.552070 5.913321 16 H 4.821418 5.314663 3.445687 4.975814 5.891914 17 C 3.813588 5.393620 4.672677 2.755944 4.689375 18 H 4.386500 5.863496 4.997485 3.388396 5.259680 19 H 4.080537 5.933813 5.567887 2.460991 4.770164 11 12 13 14 15 11 S 0.000000 12 O 1.684081 0.000000 13 O 1.456635 2.616225 0.000000 14 C 1.838477 2.675770 2.655202 0.000000 15 H 2.435151 3.654044 2.932239 1.100093 0.000000 16 H 2.428950 2.890026 3.574576 1.101938 1.762165 17 C 2.737639 1.438053 3.541132 2.843002 3.933979 18 H 3.226072 2.053081 4.311453 3.007868 4.086555 19 H 3.560316 2.015084 4.170258 3.921477 4.999580 16 17 18 19 16 H 0.000000 17 C 2.908912 0.000000 18 H 2.651840 1.109395 0.000000 19 H 4.011261 1.109153 1.797058 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 2.782943 -0.952153 -0.164586 2 6 0 1.568261 -1.423528 0.343654 3 6 0 0.498799 -0.536598 0.541583 4 6 0 0.658755 0.832554 0.217886 5 6 0 1.873117 1.290854 -0.304747 6 6 0 2.936556 0.400189 -0.488934 7 1 0 3.609426 -1.646232 -0.315393 8 1 0 1.452286 -2.480386 0.573111 9 1 0 1.994301 2.338856 -0.572952 10 1 0 3.880570 0.761485 -0.893608 11 16 0 -2.101923 -0.372899 -0.115065 12 8 0 -1.756414 1.272465 -0.017443 13 8 0 -1.794608 -0.933110 -1.424075 14 6 0 -0.819621 -0.997735 1.044795 15 1 0 -0.893241 -2.093204 1.113590 16 1 0 -1.033696 -0.609288 2.053531 17 6 0 -0.494271 1.766120 0.463490 18 1 0 -0.620825 1.961025 1.548272 19 1 0 -0.377095 2.741080 -0.052205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9332924 0.7977578 0.6650916 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 344.5464466325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008931 -0.002669 0.000463 Ang= -1.07 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) = -0.762833956808E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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 -0.000754883 0.000636124 0.000066432 2 6 -0.000684939 0.001887124 -0.000754473 3 6 0.003947881 0.002406548 -0.001800752 4 6 -0.003560124 -0.002827866 0.002708449 5 6 -0.000554566 -0.001381292 0.000992350 6 6 -0.001037960 -0.000035219 0.000379161 7 1 -0.000073488 0.000370072 -0.000045674 8 1 -0.000187231 -0.000001804 0.000289629 9 1 -0.000189383 0.000269551 0.000013612 10 1 -0.000177932 -0.000241903 0.000200705 11 16 -0.001217419 0.001982763 -0.000942708 12 8 0.002934481 0.000138653 0.002318830 13 8 0.000153695 0.000151023 -0.000657061 14 6 0.000814246 0.000602163 -0.001384013 15 1 0.000188290 -0.002021180 0.000436846 16 1 0.000080406 0.000721161 0.001436763 17 6 0.002550148 -0.000800151 -0.002184144 18 1 -0.000983781 -0.000698555 0.000066435 19 1 -0.001247442 -0.001157210 -0.001140388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003947881 RMS 0.001397565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004500029 RMS 0.000957992 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -9.45D-04 DEPred=-9.28D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 3.0122D+00 9.0103D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00591 0.01033 0.01473 0.01534 0.01737 Eigenvalues --- 0.01782 0.01815 0.01997 0.02055 0.02176 Eigenvalues --- 0.02366 0.04873 0.05303 0.06568 0.07140 Eigenvalues --- 0.07729 0.09315 0.10210 0.11171 0.12110 Eigenvalues --- 0.14712 0.15981 0.15999 0.15999 0.16016 Eigenvalues --- 0.19219 0.21764 0.21999 0.22553 0.23445 Eigenvalues --- 0.23740 0.24656 0.25205 0.34381 0.34772 Eigenvalues --- 0.34830 0.34862 0.35095 0.35351 0.35443 Eigenvalues --- 0.35536 0.35611 0.36377 0.36877 0.37070 Eigenvalues --- 0.40180 0.42266 0.49735 0.51664 0.59638 Eigenvalues --- 1.06580 RFO step: Lambda=-5.76986884D-04 EMin= 5.90660306D-03 Quartic linear search produced a step of 0.13466. Iteration 1 RMS(Cart)= 0.02824943 RMS(Int)= 0.00063955 Iteration 2 RMS(Cart)= 0.00074686 RMS(Int)= 0.00020515 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00020515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64288 -0.00138 0.00068 -0.00114 -0.00041 2.64247 R2 2.64401 -0.00163 0.00062 -0.00490 -0.00420 2.63982 R3 2.05934 -0.00031 0.00012 -0.00096 -0.00084 2.05850 R4 2.65207 -0.00245 0.00101 -0.00555 -0.00457 2.64750 R5 2.05542 0.00014 0.00019 0.00062 0.00081 2.05623 R6 2.67578 -0.00450 0.00175 -0.00763 -0.00602 2.66976 R7 2.80553 -0.00021 0.00003 0.00097 0.00104 2.80657 R8 2.64417 -0.00184 0.00120 -0.00332 -0.00216 2.64201 R9 2.84172 -0.00316 -0.00068 -0.00563 -0.00639 2.83533 R10 2.64434 -0.00147 0.00069 -0.00125 -0.00052 2.64382 R11 2.05705 0.00021 0.00022 0.00090 0.00112 2.05817 R12 2.05751 -0.00030 0.00014 -0.00083 -0.00069 2.05682 R13 3.18245 -0.00153 0.00361 0.00169 0.00530 3.18776 R14 2.75264 0.00048 0.00021 0.00152 0.00174 2.75438 R15 3.47422 0.00149 -0.00533 -0.00197 -0.00711 3.46710 R16 2.71753 -0.00359 0.00363 -0.01856 -0.01506 2.70246 R17 2.07888 0.00203 0.00127 0.00778 0.00906 2.08793 R18 2.08236 0.00158 0.00045 0.00526 0.00571 2.08807 R19 2.09645 -0.00012 0.00002 0.00013 0.00015 2.09661 R20 2.09599 -0.00037 0.00041 0.00034 0.00074 2.09674 A1 2.10060 -0.00046 -0.00009 -0.00173 -0.00180 2.09880 A2 2.08785 0.00045 -0.00015 0.00137 0.00121 2.08906 A3 2.09469 0.00000 0.00025 0.00036 0.00060 2.09529 A4 2.09451 -0.00013 0.00043 0.00052 0.00085 2.09537 A5 2.09066 0.00033 -0.00048 0.00019 -0.00025 2.09042 A6 2.09794 -0.00020 0.00004 -0.00066 -0.00058 2.09736 A7 2.08606 0.00088 -0.00027 0.00262 0.00242 2.08848 A8 2.12732 -0.00007 -0.00034 -0.00450 -0.00446 2.12286 A9 2.06934 -0.00081 0.00066 0.00157 0.00174 2.07108 A10 2.09455 -0.00012 -0.00051 -0.00265 -0.00306 2.09150 A11 2.06728 0.00186 0.00175 0.01614 0.01729 2.08458 A12 2.12129 -0.00174 -0.00122 -0.01348 -0.01428 2.10702 A13 2.09468 0.00016 0.00046 0.00206 0.00241 2.09709 A14 2.09900 -0.00034 0.00004 -0.00134 -0.00125 2.09775 A15 2.08950 0.00018 -0.00049 -0.00071 -0.00116 2.08834 A16 2.09584 -0.00034 -0.00001 -0.00088 -0.00088 2.09496 A17 2.09680 -0.00004 0.00025 0.00011 0.00035 2.09715 A18 2.09050 0.00038 -0.00023 0.00079 0.00055 2.09105 A19 1.96553 -0.00055 -0.00300 -0.01172 -0.01472 1.95081 A20 1.72378 -0.00082 0.00106 0.00108 0.00165 1.72543 A21 1.86406 0.00053 0.00218 0.00611 0.00844 1.87250 A22 2.13511 0.00052 -0.00069 0.00662 0.00475 2.13986 A23 1.87549 -0.00015 0.00398 0.00752 0.01129 1.88677 A24 1.97135 -0.00012 -0.00085 -0.00517 -0.00588 1.96548 A25 1.95337 -0.00029 -0.00108 -0.00561 -0.00678 1.94659 A26 1.90839 0.00059 -0.00272 0.00129 -0.00132 1.90707 A27 1.89886 -0.00003 0.00018 0.00259 0.00281 1.90168 A28 1.85541 0.00001 0.00037 -0.00038 -0.00007 1.85533 A29 1.98802 0.00038 0.00328 0.01231 0.01478 2.00281 A30 1.93503 0.00004 0.00140 -0.00012 0.00151 1.93655 A31 1.97009 0.00073 -0.00010 0.00042 0.00054 1.97063 A32 1.86210 -0.00084 -0.00392 -0.01250 -0.01632 1.84578 A33 1.81211 -0.00125 -0.00208 -0.01269 -0.01438 1.79773 A34 1.88836 0.00084 0.00099 0.01156 0.01238 1.90074 D1 -0.00947 -0.00006 0.00011 -0.00419 -0.00410 -0.01358 D2 3.11929 0.00009 -0.00078 -0.00028 -0.00109 3.11820 D3 3.14111 -0.00010 -0.00036 -0.00418 -0.00454 3.13657 D4 -0.01331 0.00006 -0.00125 -0.00026 -0.00153 -0.01484 D5 0.00111 -0.00002 0.00007 0.00229 0.00237 0.00348 D6 -3.13103 -0.00001 -0.00064 0.00063 0.00001 -3.13102 D7 3.13368 0.00002 0.00054 0.00228 0.00281 3.13649 D8 0.00154 0.00003 -0.00017 0.00062 0.00045 0.00199 D9 0.00471 0.00014 0.00002 0.00248 0.00251 0.00722 D10 3.11298 0.00001 0.00164 -0.00856 -0.00697 3.10601 D11 -3.12400 -0.00002 0.00092 -0.00145 -0.00052 -3.12452 D12 -0.01573 -0.00015 0.00254 -0.01250 -0.01000 -0.02572 D13 0.00837 -0.00013 -0.00035 0.00110 0.00078 0.00916 D14 -3.12208 -0.00023 0.00388 0.00047 0.00436 -3.11772 D15 -3.10101 -0.00002 -0.00189 0.01190 0.01010 -3.09091 D16 0.05172 -0.00012 0.00234 0.01127 0.01368 0.06540 D17 -2.23430 -0.00052 -0.00681 -0.02040 -0.02728 -2.26158 D18 -0.12806 0.00005 -0.00801 -0.01688 -0.02492 -0.15298 D19 1.96527 -0.00023 -0.00892 -0.02508 -0.03393 1.93134 D20 0.87428 -0.00062 -0.00522 -0.03133 -0.03665 0.83763 D21 2.98052 -0.00005 -0.00643 -0.02781 -0.03429 2.94623 D22 -1.20934 -0.00032 -0.00734 -0.03601 -0.04330 -1.25264 D23 -0.01675 0.00005 0.00054 -0.00301 -0.00253 -0.01927 D24 3.12102 0.00001 -0.00045 -0.00257 -0.00306 3.11795 D25 3.11336 0.00018 -0.00386 -0.00217 -0.00594 3.10741 D26 -0.03207 0.00014 -0.00484 -0.00172 -0.00648 -0.03855 D27 -0.82126 0.00017 0.00776 0.03776 0.04579 -0.77548 D28 1.27914 -0.00062 0.00598 0.03005 0.03604 1.31518 D29 -2.88220 0.00100 0.00820 0.04523 0.05364 -2.82856 D30 2.33165 0.00006 0.01206 0.03704 0.04932 2.38096 D31 -1.85113 -0.00074 0.01029 0.02933 0.03957 -1.81156 D32 0.27071 0.00089 0.01250 0.04452 0.05717 0.32788 D33 0.01204 0.00002 -0.00040 0.00134 0.00097 0.01301 D34 -3.13898 0.00001 0.00032 0.00299 0.00332 -3.13565 D35 -3.12574 0.00006 0.00058 0.00090 0.00150 -3.12424 D36 0.00642 0.00005 0.00130 0.00255 0.00386 0.01028 D37 -1.62431 0.00006 0.00489 0.03961 0.04463 -1.57967 D38 0.33747 0.00006 0.00692 0.04313 0.05005 0.38753 D39 -0.99706 0.00075 0.00130 0.00555 0.00708 -0.98998 D40 3.14061 0.00063 0.00146 0.00641 0.00801 -3.13457 D41 1.12108 0.00030 0.00241 0.00473 0.00726 1.12834 D42 1.04389 -0.00002 -0.00084 -0.00483 -0.00560 1.03829 D43 -1.10163 -0.00014 -0.00069 -0.00398 -0.00467 -1.10630 D44 -3.12116 -0.00047 0.00027 -0.00565 -0.00542 -3.12658 D45 0.50664 -0.00099 -0.01194 -0.06911 -0.08108 0.42556 D46 -1.63424 -0.00068 -0.01305 -0.06785 -0.08058 -1.71483 D47 2.65624 -0.00073 -0.01155 -0.07017 -0.08183 2.57440 Item Value Threshold Converged? Maximum Force 0.004500 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.110844 0.001800 NO RMS Displacement 0.028278 0.001200 NO Predicted change in Energy=-3.096792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.642240 -1.105746 -0.069789 2 6 0 1.431046 -1.412873 0.557923 3 6 0 0.419414 -0.447263 0.641499 4 6 0 0.626861 0.832938 0.081153 5 6 0 1.833972 1.123583 -0.561554 6 6 0 2.843887 0.157825 -0.630273 7 1 0 3.426557 -1.859493 -0.127299 8 1 0 1.274147 -2.406556 0.972600 9 1 0 1.991612 2.101292 -1.014822 10 1 0 3.783539 0.391990 -1.127147 11 16 0 -2.210080 -0.218285 0.094965 12 8 0 -1.770271 1.401711 -0.071684 13 8 0 -2.016190 -0.961341 -1.143879 14 6 0 -0.896400 -0.749282 1.260493 15 1 0 -1.022661 -1.823211 1.487443 16 1 0 -1.027144 -0.212562 2.217455 17 6 0 -0.447841 1.873105 0.200532 18 1 0 -0.482640 2.291669 1.227435 19 1 0 -0.325637 2.705404 -0.522957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398335 0.000000 3 C 2.424971 1.400995 0.000000 4 C 2.800542 2.432631 1.412776 0.000000 5 C 2.421784 2.801640 2.432255 1.398093 0.000000 6 C 1.396931 2.423844 2.803855 2.424275 1.399049 7 H 1.089309 2.156631 3.410036 3.889850 3.409346 8 H 2.156469 1.088108 2.163105 3.421693 3.889590 9 H 3.406097 3.890645 3.422037 2.161580 1.089136 10 H 2.159579 3.410456 3.892272 3.408671 2.157761 11 S 4.935559 3.859944 2.695435 3.025474 4.311146 12 O 5.075194 4.308912 2.953312 2.468421 3.647999 13 O 4.782834 3.870846 3.063335 3.421383 4.416985 14 C 3.797195 2.520112 1.485172 2.492907 3.779207 15 H 4.046137 2.655760 2.165280 3.428367 4.587192 16 H 4.415161 3.199608 2.152035 2.896997 4.206443 17 C 4.300608 3.802052 2.516087 1.500394 2.519768 18 H 4.794799 4.223041 2.942579 2.161678 3.151444 19 H 4.851651 4.605914 3.442436 2.185938 2.677230 6 7 8 9 10 6 C 0.000000 7 H 2.159180 0.000000 8 H 3.407248 2.478290 0.000000 9 H 2.156690 4.305180 4.978483 0.000000 10 H 1.088422 2.489238 4.305559 2.478978 0.000000 11 S 5.119571 5.874916 4.206971 4.926081 6.147313 12 O 4.811416 6.135597 4.986171 3.940899 5.742677 13 O 5.013649 5.609243 4.170665 5.045677 5.955555 14 C 4.288075 4.674022 2.746036 4.652251 5.376351 15 H 4.833158 4.733312 2.425011 5.545168 5.902775 16 H 4.819920 5.295819 3.414559 4.991435 5.890205 17 C 3.803669 5.389872 4.677267 2.734975 4.675576 18 H 4.366938 5.860825 5.022406 3.344531 5.230021 19 H 4.067869 5.922312 5.561306 2.444694 4.754183 11 12 13 14 15 11 S 0.000000 12 O 1.686887 0.000000 13 O 1.457553 2.606548 0.000000 14 C 1.834712 2.676773 2.660809 0.000000 15 H 2.434080 3.659223 2.941730 1.104885 0.000000 16 H 2.429883 2.897977 3.582939 1.104961 1.768369 17 C 2.736885 1.430082 3.507313 2.863850 3.955921 18 H 3.250601 2.034141 4.307782 3.069149 4.158301 19 H 3.532832 1.997556 4.085160 3.929544 5.003589 16 17 18 19 16 H 0.000000 17 C 2.958645 0.000000 18 H 2.747326 1.109476 0.000000 19 H 4.064049 1.109545 1.805463 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 2.798805 -0.935263 -0.166747 2 6 0 1.585886 -1.422167 0.330338 3 6 0 0.508299 -0.549345 0.529769 4 6 0 0.651665 0.821109 0.217939 5 6 0 1.862268 1.294302 -0.297030 6 6 0 2.937527 0.418546 -0.481982 7 1 0 3.634296 -1.618296 -0.315115 8 1 0 1.479567 -2.481995 0.552693 9 1 0 1.972041 2.345473 -0.560105 10 1 0 3.879213 0.794047 -0.878073 11 16 0 -2.105258 -0.381687 -0.107868 12 8 0 -1.770005 1.264921 0.040050 13 8 0 -1.809153 -0.875570 -1.446847 14 6 0 -0.808883 -1.035864 1.013574 15 1 0 -0.871279 -2.138697 1.038847 16 1 0 -1.016111 -0.689811 2.042284 17 6 0 -0.495373 1.756907 0.462417 18 1 0 -0.601879 1.980006 1.543999 19 1 0 -0.399624 2.712102 -0.093934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9453980 0.7942368 0.6633129 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 344.5601700675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008384 -0.001189 -0.001742 Ang= -0.99 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) = -0.766322853509E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 -0.000524619 -0.000811763 0.000559281 2 6 0.000607545 -0.000092760 -0.000168154 3 6 0.000254855 0.001374097 -0.001588051 4 6 -0.001826620 -0.001577793 0.001636869 5 6 0.001134850 -0.000308179 -0.000089796 6 6 -0.000327663 0.001266184 -0.000219177 7 1 0.000030490 0.000063223 -0.000075087 8 1 -0.000070254 0.000015711 0.000177017 9 1 -0.000045149 0.000159698 0.000071720 10 1 0.000006493 -0.000113515 -0.000040580 11 16 -0.001146959 0.003047994 -0.001860720 12 8 -0.002438666 -0.004086420 0.001298176 13 8 0.000278728 -0.000119952 0.000209743 14 6 0.001098880 -0.000756407 0.000695587 15 1 0.000174261 0.000097445 0.000118048 16 1 -0.000205937 0.000077129 0.000184913 17 6 0.002219172 0.001590217 -0.000921459 18 1 0.000376140 0.000195644 0.000486969 19 1 0.000404455 -0.000020554 -0.000475299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004086420 RMS 0.001091609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528550 RMS 0.000488090 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.49D-04 DEPred=-3.10D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 3.0122D+00 6.5786D-01 Trust test= 1.13D+00 RLast= 2.19D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00395 0.01070 0.01472 0.01513 0.01737 Eigenvalues --- 0.01782 0.01806 0.01998 0.02056 0.02176 Eigenvalues --- 0.02373 0.04830 0.05183 0.06471 0.06979 Eigenvalues --- 0.07716 0.09386 0.10366 0.11606 0.12226 Eigenvalues --- 0.15142 0.15966 0.15999 0.16000 0.16014 Eigenvalues --- 0.19907 0.21856 0.21999 0.22557 0.23398 Eigenvalues --- 0.23835 0.24618 0.27810 0.34659 0.34806 Eigenvalues --- 0.34846 0.34999 0.35124 0.35248 0.35509 Eigenvalues --- 0.35541 0.35624 0.36573 0.36859 0.38712 Eigenvalues --- 0.40231 0.42103 0.50387 0.51673 0.59520 Eigenvalues --- 1.06584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.36512652D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22376 -0.22376 Iteration 1 RMS(Cart)= 0.01988487 RMS(Int)= 0.00040219 Iteration 2 RMS(Cart)= 0.00047210 RMS(Int)= 0.00016097 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64247 -0.00046 -0.00009 -0.00096 -0.00102 2.64145 R2 2.63982 0.00068 -0.00094 0.00235 0.00147 2.64128 R3 2.05850 -0.00002 -0.00019 -0.00007 -0.00026 2.05824 R4 2.64750 0.00024 -0.00102 0.00119 0.00015 2.64764 R5 2.05623 0.00006 0.00018 0.00051 0.00069 2.05692 R6 2.66976 -0.00146 -0.00135 -0.00442 -0.00581 2.66395 R7 2.80657 0.00020 0.00023 -0.00074 -0.00042 2.80615 R8 2.64201 0.00066 -0.00048 0.00318 0.00266 2.64468 R9 2.83533 -0.00056 -0.00143 -0.00368 -0.00518 2.83015 R10 2.64382 -0.00068 -0.00012 -0.00145 -0.00155 2.64227 R11 2.05817 0.00011 0.00025 0.00074 0.00099 2.05915 R12 2.05682 0.00000 -0.00015 0.00002 -0.00013 2.05669 R13 3.18776 -0.00253 0.00119 -0.00530 -0.00415 3.18361 R14 2.75438 -0.00008 0.00039 0.00005 0.00044 2.75482 R15 3.46710 0.00150 -0.00159 0.00026 -0.00124 3.46587 R16 2.70246 0.00241 -0.00337 0.01477 0.01129 2.71376 R17 2.08793 -0.00009 0.00203 0.00147 0.00349 2.09142 R18 2.08807 0.00022 0.00128 0.00138 0.00266 2.09074 R19 2.09661 0.00051 0.00003 0.00127 0.00131 2.09791 R20 2.09674 0.00034 0.00017 0.00117 0.00134 2.09807 A1 2.09880 -0.00012 -0.00040 -0.00103 -0.00141 2.09739 A2 2.08906 0.00016 0.00027 0.00125 0.00151 2.09057 A3 2.09529 -0.00004 0.00013 -0.00022 -0.00010 2.09519 A4 2.09537 -0.00004 0.00019 0.00065 0.00078 2.09615 A5 2.09042 0.00014 -0.00006 0.00060 0.00057 2.09098 A6 2.09736 -0.00011 -0.00013 -0.00123 -0.00133 2.09603 A7 2.08848 0.00025 0.00054 0.00133 0.00188 2.09036 A8 2.12286 -0.00024 -0.00100 -0.00303 -0.00379 2.11906 A9 2.07108 -0.00001 0.00039 0.00189 0.00202 2.07309 A10 2.09150 -0.00001 -0.00068 -0.00170 -0.00230 2.08919 A11 2.08458 0.00059 0.00387 0.00948 0.01294 2.09752 A12 2.10702 -0.00058 -0.00319 -0.00781 -0.01068 2.09634 A13 2.09709 0.00004 0.00054 0.00157 0.00202 2.09911 A14 2.09775 -0.00013 -0.00028 -0.00154 -0.00178 2.09597 A15 2.08834 0.00009 -0.00026 -0.00002 -0.00024 2.08811 A16 2.09496 -0.00013 -0.00020 -0.00082 -0.00101 2.09395 A17 2.09715 -0.00004 0.00008 -0.00028 -0.00021 2.09694 A18 2.09105 0.00017 0.00012 0.00111 0.00122 2.09228 A19 1.95081 0.00013 -0.00329 -0.00230 -0.00556 1.94525 A20 1.72543 -0.00039 0.00037 -0.00421 -0.00431 1.72112 A21 1.87250 -0.00037 0.00189 -0.00021 0.00178 1.87428 A22 2.13986 0.00081 0.00106 0.00514 0.00523 2.14509 A23 1.88677 0.00002 0.00253 0.00335 0.00585 1.89263 A24 1.96548 -0.00006 -0.00131 -0.00150 -0.00275 1.96273 A25 1.94659 0.00007 -0.00152 0.00082 -0.00077 1.94582 A26 1.90707 0.00014 -0.00029 0.00011 -0.00012 1.90695 A27 1.90168 -0.00012 0.00063 -0.00371 -0.00312 1.89855 A28 1.85533 -0.00005 -0.00002 0.00072 0.00069 1.85602 A29 2.00281 -0.00080 0.00331 0.00271 0.00527 2.00807 A30 1.93655 -0.00027 0.00034 -0.00136 -0.00085 1.93570 A31 1.97063 -0.00009 0.00012 -0.00193 -0.00162 1.96900 A32 1.84578 0.00039 -0.00365 -0.00751 -0.01095 1.83483 A33 1.79773 0.00070 -0.00322 0.00207 -0.00087 1.79686 A34 1.90074 0.00017 0.00277 0.00620 0.00890 1.90964 D1 -0.01358 0.00005 -0.00092 0.00127 0.00034 -0.01323 D2 3.11820 0.00007 -0.00024 0.00323 0.00299 3.12119 D3 3.13657 0.00004 -0.00101 0.00019 -0.00084 3.13573 D4 -0.01484 0.00006 -0.00034 0.00215 0.00181 -0.01303 D5 0.00348 0.00002 0.00053 0.00148 0.00200 0.00548 D6 -3.13102 0.00001 0.00000 0.00050 0.00051 -3.13051 D7 3.13649 0.00003 0.00063 0.00258 0.00319 3.13968 D8 0.00199 0.00002 0.00010 0.00160 0.00170 0.00369 D9 0.00722 -0.00009 0.00056 -0.00443 -0.00385 0.00337 D10 3.10601 0.00004 -0.00156 0.00066 -0.00089 3.10512 D11 -3.12452 -0.00012 -0.00012 -0.00641 -0.00652 -3.13103 D12 -0.02572 0.00002 -0.00224 -0.00132 -0.00356 -0.02928 D13 0.00916 0.00008 0.00018 0.00485 0.00502 0.01417 D14 -3.11772 0.00013 0.00098 0.00722 0.00814 -3.10958 D15 -3.09091 -0.00005 0.00226 0.00003 0.00227 -3.08863 D16 0.06540 0.00000 0.00306 0.00240 0.00540 0.07080 D17 -2.26158 -0.00009 -0.00610 -0.01404 -0.02027 -2.28184 D18 -0.15298 0.00006 -0.00558 -0.01257 -0.01817 -0.17115 D19 1.93134 0.00001 -0.00759 -0.01211 -0.01971 1.91163 D20 0.83763 0.00006 -0.00820 -0.00902 -0.01733 0.82030 D21 2.94623 0.00021 -0.00767 -0.00754 -0.01523 2.93099 D22 -1.25264 0.00015 -0.00969 -0.00709 -0.01678 -1.26942 D23 -0.01927 -0.00002 -0.00057 -0.00214 -0.00271 -0.02199 D24 3.11795 0.00003 -0.00069 -0.00013 -0.00084 3.11711 D25 3.10741 -0.00005 -0.00133 -0.00439 -0.00564 3.10178 D26 -0.03855 -0.00001 -0.00145 -0.00238 -0.00376 -0.04231 D27 -0.77548 0.00041 0.01025 0.03338 0.04373 -0.73175 D28 1.31518 0.00016 0.00806 0.02446 0.03248 1.34766 D29 -2.82856 0.00012 0.01200 0.03015 0.04229 -2.78627 D30 2.38096 0.00045 0.01104 0.03571 0.04680 2.42776 D31 -1.81156 0.00020 0.00885 0.02679 0.03554 -1.77602 D32 0.32788 0.00016 0.01279 0.03248 0.04536 0.37324 D33 0.01301 -0.00003 0.00022 -0.00103 -0.00079 0.01222 D34 -3.13565 -0.00003 0.00074 -0.00006 0.00069 -3.13497 D35 -3.12424 -0.00008 0.00034 -0.00302 -0.00265 -3.12689 D36 0.01028 -0.00007 0.00086 -0.00205 -0.00117 0.00911 D37 -1.57967 0.00056 0.00999 0.04323 0.05331 -1.52637 D38 0.38753 -0.00001 0.01120 0.04012 0.05133 0.43886 D39 -0.98998 0.00016 0.00158 -0.00745 -0.00566 -0.99564 D40 -3.13457 0.00013 0.00179 -0.00778 -0.00590 -3.14047 D41 1.12834 0.00018 0.00162 -0.00664 -0.00493 1.12341 D42 1.03829 0.00001 -0.00125 -0.01183 -0.01301 1.02528 D43 -1.10630 -0.00002 -0.00105 -0.01216 -0.01324 -1.11955 D44 -3.12658 0.00004 -0.00121 -0.01102 -0.01228 -3.13885 D45 0.42556 -0.00051 -0.01814 -0.05685 -0.07504 0.35052 D46 -1.71483 0.00004 -0.01803 -0.05137 -0.06930 -1.78412 D47 2.57440 -0.00059 -0.01831 -0.05624 -0.07463 2.49977 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.089388 0.001800 NO RMS Displacement 0.019889 0.001200 NO Predicted change in Energy=-1.172524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645873 -1.104021 -0.062554 2 6 0 1.433972 -1.412825 0.561762 3 6 0 0.418023 -0.451080 0.638551 4 6 0 0.620916 0.827443 0.080458 5 6 0 1.829787 1.120149 -0.561071 6 6 0 2.843607 0.159458 -0.626563 7 1 0 3.434149 -1.853837 -0.114472 8 1 0 1.279333 -2.404840 0.982197 9 1 0 1.984593 2.098752 -1.014641 10 1 0 3.783534 0.396004 -1.121631 11 16 0 -2.218783 -0.214283 0.106650 12 8 0 -1.783032 1.407798 -0.024382 13 8 0 -2.023346 -0.922288 -1.152586 14 6 0 -0.897054 -0.761909 1.254214 15 1 0 -1.020636 -1.841354 1.464895 16 1 0 -1.025621 -0.239347 2.220886 17 6 0 -0.442857 1.875599 0.193228 18 1 0 -0.453204 2.321806 1.209723 19 1 0 -0.334843 2.681679 -0.562569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397796 0.000000 3 C 2.425118 1.401072 0.000000 4 C 2.802045 2.431361 1.409700 0.000000 5 C 2.421043 2.798818 2.429184 1.399502 0.000000 6 C 1.397706 2.423068 2.802985 2.426198 1.398230 7 H 1.089174 2.156964 3.410541 3.891213 3.408522 8 H 2.156634 1.088473 2.162666 3.419693 3.887188 9 H 3.406100 3.888368 3.418893 2.162194 1.089658 10 H 2.160090 3.409709 3.891331 3.410764 2.157717 11 S 4.948247 3.871209 2.700322 3.024858 4.314798 12 O 5.091747 4.318402 2.956273 2.475231 3.663774 13 O 4.798209 3.890073 3.064392 3.402070 4.400918 14 C 3.795162 2.517313 1.484952 2.491580 3.777971 15 H 4.039808 2.650356 2.164589 3.425468 4.582570 16 H 4.409266 3.190508 2.152376 2.903542 4.211992 17 C 4.299280 3.804213 2.520488 1.497651 2.510893 18 H 4.791582 4.234236 2.962122 2.159188 3.129175 19 H 4.844193 4.599760 3.438557 2.182922 2.669082 6 7 8 9 10 6 C 0.000000 7 H 2.159707 0.000000 8 H 3.407446 2.479823 0.000000 9 H 2.156240 4.305169 4.976655 0.000000 10 H 1.088352 2.489623 4.306024 2.479312 0.000000 11 S 5.128847 5.890049 4.219235 4.927047 6.157024 12 O 4.829778 6.153483 4.992744 3.956391 5.763189 13 O 5.013393 5.632914 4.202732 5.020886 5.954722 14 C 4.287048 4.671716 2.740415 4.651341 5.375249 15 H 4.828024 4.726486 2.416686 5.541113 5.897112 16 H 4.820574 5.286778 3.396546 4.999673 5.891016 17 C 3.797109 5.388371 4.680873 2.720525 4.666952 18 H 4.349328 5.856705 5.039309 3.307628 5.205178 19 H 4.058107 5.914135 5.555587 2.433918 4.743194 11 12 13 14 15 11 S 0.000000 12 O 1.684694 0.000000 13 O 1.457787 2.599980 0.000000 14 C 1.834058 2.669718 2.662132 0.000000 15 H 2.434696 3.654611 2.949800 1.106734 0.000000 16 H 2.427810 2.885825 3.583599 1.106370 1.771432 17 C 2.743905 1.436057 3.483867 2.878964 3.970730 18 H 3.281126 2.031470 4.309292 3.115811 4.209393 19 H 3.519045 2.002416 4.023399 3.933838 5.003873 16 17 18 19 16 H 0.000000 17 C 2.987308 0.000000 18 H 2.812404 1.110167 0.000000 19 H 4.093555 1.110253 1.812329 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 2.808792 -0.926913 -0.164233 2 6 0 1.596206 -1.421096 0.324900 3 6 0 0.511767 -0.555479 0.519075 4 6 0 0.646720 0.814534 0.215585 5 6 0 1.858182 1.295938 -0.293549 6 6 0 2.939934 0.429124 -0.476560 7 1 0 3.650135 -1.603496 -0.308027 8 1 0 1.494816 -2.481587 0.548173 9 1 0 1.962128 2.349439 -0.551784 10 1 0 3.881075 0.811520 -0.867122 11 16 0 -2.109759 -0.388695 -0.106641 12 8 0 -1.785767 1.253442 0.084691 13 8 0 -1.809992 -0.837057 -1.460987 14 6 0 -0.803116 -1.056464 0.993603 15 1 0 -0.858244 -2.161820 0.996756 16 1 0 -1.010353 -0.731480 2.030662 17 6 0 -0.493104 1.755232 0.458173 18 1 0 -0.579231 2.003452 1.536801 19 1 0 -0.410397 2.692744 -0.130804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537894 0.7914429 0.6618843 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 344.5144306298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004873 -0.000393 -0.001069 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) = -0.767936639098E-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 -0.000621943 -0.000615132 0.000570268 2 6 0.001348208 -0.000767045 -0.000172570 3 6 -0.001095038 0.000362101 -0.000643970 4 6 0.000151223 -0.000580951 0.000126184 5 6 0.001532910 -0.000013315 -0.000260707 6 6 -0.000414557 0.001051577 -0.000069018 7 1 -0.000003327 0.000018932 -0.000098300 8 1 -0.000011963 0.000087685 -0.000021199 9 1 -0.000015859 -0.000054492 0.000100570 10 1 -0.000009814 -0.000099910 -0.000067182 11 16 -0.000003378 0.003581517 -0.001975121 12 8 0.000246179 -0.002653987 0.001764983 13 8 0.000070704 -0.000589664 0.000210936 14 6 0.000463992 -0.001608059 0.001620513 15 1 0.000142787 0.000953459 0.000062208 16 1 -0.000067553 -0.000242364 -0.000329690 17 6 -0.002337541 0.000879175 -0.000928969 18 1 0.000403390 0.000439984 -0.000066119 19 1 0.000221579 -0.000149510 0.000177184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581517 RMS 0.000944375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002392562 RMS 0.000419893 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= -1.61D-04 DEPred=-1.17D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 3.0122D+00 5.6523D-01 Trust test= 1.38D+00 RLast= 1.88D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.01081 0.01476 0.01498 0.01718 Eigenvalues --- 0.01780 0.01801 0.02003 0.02057 0.02175 Eigenvalues --- 0.02372 0.04803 0.04989 0.06388 0.07323 Eigenvalues --- 0.08391 0.09453 0.10449 0.11617 0.12328 Eigenvalues --- 0.15430 0.15962 0.16000 0.16001 0.16024 Eigenvalues --- 0.20590 0.21955 0.22012 0.22421 0.22859 Eigenvalues --- 0.24096 0.24643 0.29092 0.34403 0.34807 Eigenvalues --- 0.34826 0.34954 0.35086 0.35492 0.35532 Eigenvalues --- 0.35612 0.36016 0.36466 0.36878 0.38452 Eigenvalues --- 0.40425 0.43849 0.51643 0.53353 0.63851 Eigenvalues --- 1.06587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.85217921D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46007 -0.22057 -0.23950 Iteration 1 RMS(Cart)= 0.02584478 RMS(Int)= 0.00077620 Iteration 2 RMS(Cart)= 0.00083403 RMS(Int)= 0.00039597 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00039597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64145 -0.00055 -0.00057 -0.00110 -0.00158 2.63987 R2 2.64128 0.00068 -0.00033 0.00226 0.00206 2.64335 R3 2.05824 -0.00001 -0.00032 0.00002 -0.00030 2.05794 R4 2.64764 0.00103 -0.00103 0.00348 0.00240 2.65005 R5 2.05692 -0.00009 0.00051 -0.00005 0.00046 2.05737 R6 2.66395 0.00043 -0.00412 0.00031 -0.00391 2.66004 R7 2.80615 0.00025 0.00006 0.00078 0.00104 2.80720 R8 2.64468 0.00094 0.00071 0.00370 0.00433 2.64901 R9 2.83015 0.00116 -0.00391 0.00278 -0.00130 2.82885 R10 2.64227 -0.00061 -0.00084 -0.00130 -0.00208 2.64019 R11 2.05915 -0.00009 0.00072 -0.00001 0.00071 2.05986 R12 2.05669 0.00000 -0.00023 0.00009 -0.00013 2.05655 R13 3.18361 -0.00239 -0.00064 -0.00892 -0.00966 3.17395 R14 2.75482 0.00011 0.00062 0.00042 0.00104 2.75585 R15 3.46587 0.00106 -0.00227 0.00372 0.00170 3.46757 R16 2.71376 -0.00075 0.00159 -0.00227 -0.00097 2.71278 R17 2.09142 -0.00093 0.00378 -0.00183 0.00195 2.09337 R18 2.09074 -0.00039 0.00259 -0.00036 0.00224 2.09297 R19 2.09791 0.00011 0.00064 0.00077 0.00141 2.09932 R20 2.09807 -0.00021 0.00079 -0.00043 0.00037 2.09844 A1 2.09739 0.00019 -0.00108 0.00002 -0.00101 2.09638 A2 2.09057 -0.00004 0.00099 0.00067 0.00163 2.09221 A3 2.09519 -0.00016 0.00010 -0.00069 -0.00062 2.09457 A4 2.09615 -0.00011 0.00056 0.00007 0.00050 2.09665 A5 2.09098 0.00008 0.00020 0.00047 0.00074 2.09173 A6 2.09603 0.00002 -0.00075 -0.00056 -0.00124 2.09479 A7 2.09036 -0.00013 0.00144 0.00021 0.00170 2.09206 A8 2.11906 0.00010 -0.00281 -0.00210 -0.00433 2.11474 A9 2.07309 0.00004 0.00134 0.00195 0.00265 2.07574 A10 2.08919 -0.00006 -0.00179 -0.00115 -0.00275 2.08644 A11 2.09752 -0.00018 0.01010 0.00502 0.01413 2.11165 A12 2.09634 0.00024 -0.00833 -0.00390 -0.01146 2.08488 A13 2.09911 -0.00009 0.00151 0.00065 0.00196 2.10107 A14 2.09597 0.00002 -0.00112 -0.00082 -0.00185 2.09412 A15 2.08811 0.00007 -0.00039 0.00017 -0.00012 2.08799 A16 2.09395 0.00019 -0.00067 0.00026 -0.00039 2.09356 A17 2.09694 -0.00017 -0.00001 -0.00092 -0.00094 2.09600 A18 2.09228 -0.00002 0.00070 0.00065 0.00133 2.09361 A19 1.94525 0.00056 -0.00608 0.00556 -0.00048 1.94477 A20 1.72112 0.00013 -0.00159 -0.00265 -0.00536 1.71576 A21 1.87428 -0.00041 0.00284 -0.00045 0.00265 1.87693 A22 2.14509 0.00097 0.00354 0.00471 0.00579 2.15088 A23 1.89263 -0.00061 0.00540 -0.00343 0.00191 1.89453 A24 1.96273 0.00020 -0.00267 0.00121 -0.00126 1.96146 A25 1.94582 0.00021 -0.00198 0.00083 -0.00134 1.94448 A26 1.90695 0.00039 -0.00037 0.00301 0.00275 1.90970 A27 1.89855 0.00001 -0.00076 -0.00074 -0.00157 1.89698 A28 1.85602 -0.00018 0.00030 -0.00077 -0.00049 1.85553 A29 2.00807 -0.00057 0.00596 0.00239 0.00651 2.01459 A30 1.93570 -0.00003 -0.00003 -0.00085 -0.00044 1.93526 A31 1.96900 -0.00002 -0.00062 -0.00187 -0.00207 1.96694 A32 1.83483 0.00044 -0.00895 -0.00170 -0.01014 1.82469 A33 1.79686 0.00043 -0.00384 0.00269 -0.00047 1.79639 A34 1.90964 -0.00019 0.00706 -0.00052 0.00639 1.91603 D1 -0.01323 0.00005 -0.00083 0.00248 0.00163 -0.01161 D2 3.12119 0.00006 0.00111 0.00095 0.00206 3.12325 D3 3.13573 0.00005 -0.00147 0.00304 0.00155 3.13728 D4 -0.01303 0.00006 0.00047 0.00151 0.00199 -0.01105 D5 0.00548 -0.00004 0.00149 -0.00113 0.00034 0.00582 D6 -3.13051 0.00002 0.00024 0.00097 0.00123 -3.12928 D7 3.13968 -0.00004 0.00214 -0.00169 0.00043 3.14011 D8 0.00369 0.00002 0.00089 0.00041 0.00131 0.00501 D9 0.00337 0.00001 -0.00117 -0.00122 -0.00237 0.00100 D10 3.10512 0.00013 -0.00208 0.00049 -0.00156 3.10356 D11 -3.13103 0.00000 -0.00312 0.00031 -0.00281 -3.13385 D12 -0.02928 0.00012 -0.00403 0.00202 -0.00201 -0.03129 D13 0.01417 -0.00008 0.00250 -0.00139 0.00110 0.01527 D14 -3.10958 -0.00009 0.00479 0.00078 0.00547 -3.10411 D15 -3.08863 -0.00020 0.00347 -0.00296 0.00047 -3.08816 D16 0.07080 -0.00021 0.00576 -0.00080 0.00484 0.07564 D17 -2.28184 -0.00026 -0.01586 -0.00832 -0.02441 -2.30625 D18 -0.17115 -0.00006 -0.01433 -0.00611 -0.02046 -0.19160 D19 1.91163 0.00000 -0.01719 -0.00569 -0.02288 1.88875 D20 0.82030 -0.00014 -0.01675 -0.00666 -0.02363 0.79667 D21 2.93099 0.00006 -0.01522 -0.00446 -0.01968 2.91131 D22 -1.26942 0.00012 -0.01809 -0.00404 -0.02210 -1.29151 D23 -0.02199 0.00009 -0.00185 0.00273 0.00085 -0.02114 D24 3.11711 0.00004 -0.00112 0.00190 0.00072 3.11783 D25 3.10178 0.00009 -0.00402 0.00066 -0.00318 3.09859 D26 -0.04231 0.00005 -0.00328 -0.00017 -0.00331 -0.04562 D27 -0.73175 0.00014 0.03108 0.02785 0.05917 -0.67258 D28 1.34766 0.00030 0.02357 0.02667 0.05013 1.39779 D29 -2.78627 0.00001 0.03230 0.02399 0.05664 -2.72963 D30 2.42776 0.00014 0.03334 0.03000 0.06345 2.49120 D31 -1.77602 0.00029 0.02583 0.02881 0.05440 -1.72161 D32 0.37324 0.00000 0.03456 0.02614 0.06092 0.43416 D33 0.01222 -0.00003 -0.00013 -0.00148 -0.00157 0.01065 D34 -3.13497 -0.00009 0.00111 -0.00358 -0.00246 -3.13743 D35 -3.12689 0.00002 -0.00086 -0.00064 -0.00144 -3.12833 D36 0.00911 -0.00004 0.00038 -0.00274 -0.00233 0.00678 D37 -1.52637 0.00054 0.03522 0.03940 0.07486 -1.45150 D38 0.43886 0.00033 0.03561 0.03942 0.07507 0.51393 D39 -0.99564 -0.00017 -0.00091 -0.01026 -0.01062 -1.00626 D40 -3.14047 -0.00028 -0.00080 -0.01146 -0.01200 3.13072 D41 1.12341 -0.00029 -0.00053 -0.01177 -0.01204 1.11137 D42 1.02528 0.00036 -0.00733 -0.00544 -0.01255 1.01273 D43 -1.11955 0.00026 -0.00721 -0.00663 -0.01393 -1.13348 D44 -3.13885 0.00025 -0.00695 -0.00694 -0.01398 3.13036 D45 0.35052 -0.00021 -0.05394 -0.04977 -0.10376 0.24677 D46 -1.78412 -0.00014 -0.05118 -0.04894 -0.09984 -1.88396 D47 2.49977 -0.00027 -0.05393 -0.04881 -0.10288 2.39689 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.120422 0.001800 NO RMS Displacement 0.025858 0.001200 NO Predicted change in Energy=-1.137764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.650023 -1.102643 -0.054331 2 6 0 1.438077 -1.414502 0.566495 3 6 0 0.416377 -0.456529 0.637103 4 6 0 0.613537 0.820942 0.079771 5 6 0 1.826092 1.117117 -0.558204 6 6 0 2.843754 0.161870 -0.620113 7 1 0 3.442108 -1.848406 -0.103263 8 1 0 1.285680 -2.405687 0.990320 9 1 0 1.978010 2.096625 -1.011698 10 1 0 3.783808 0.400574 -1.113747 11 16 0 -2.224758 -0.205535 0.118020 12 8 0 -1.793054 1.415709 0.039342 13 8 0 -2.027506 -0.872195 -1.163930 14 6 0 -0.898341 -0.778447 1.249156 15 1 0 -1.020394 -1.862704 1.440551 16 1 0 -1.023439 -0.273874 2.227129 17 6 0 -0.441524 1.877907 0.182606 18 1 0 -0.417661 2.365468 1.180525 19 1 0 -0.356375 2.647216 -0.613638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396959 0.000000 3 C 2.425843 1.402344 0.000000 4 C 2.804539 2.431867 1.407630 0.000000 5 C 2.420761 2.797248 2.427430 1.401793 0.000000 6 C 1.398798 2.422585 2.802707 2.428597 1.397127 7 H 1.089016 2.157079 3.411820 3.893551 3.407757 8 H 2.156536 1.088714 2.163254 3.419358 3.885887 9 H 3.406386 3.887188 3.416992 2.163437 1.090033 10 H 2.160439 3.408837 3.890976 3.413475 2.157478 11 S 4.959637 3.883180 2.703339 3.018449 4.314635 12 O 5.108014 4.327608 2.957056 2.479327 3.680277 13 O 4.812857 3.911359 3.064158 3.374702 4.378868 14 C 3.794083 2.515837 1.485505 2.492244 3.779187 15 H 4.035384 2.647439 2.164987 3.423946 4.580048 16 H 4.402980 3.180848 2.152816 2.913667 4.220517 17 C 4.300870 3.810541 2.528271 1.496965 2.503934 18 H 4.792009 4.255463 2.992423 2.158840 3.100966 19 H 4.838667 4.594597 3.434346 2.181014 2.665978 6 7 8 9 10 6 C 0.000000 7 H 2.160179 0.000000 8 H 3.407849 2.481263 0.000000 9 H 2.155487 4.304893 4.975762 0.000000 10 H 1.088281 2.489127 4.306140 2.479497 0.000000 11 S 5.135138 5.904352 4.233763 4.923359 6.163399 12 O 4.848400 6.171038 4.998603 3.973569 5.784592 13 O 5.009411 5.656384 4.239056 4.988108 5.949271 14 C 4.287381 4.670476 2.735846 4.653052 5.375493 15 H 4.824612 4.722022 2.411538 5.538974 5.892981 16 H 4.822016 5.277403 3.377329 5.011782 5.892873 17 C 3.792386 5.389780 4.688796 2.707092 4.660094 18 H 4.328391 5.856848 5.069661 3.258429 5.174634 19 H 4.051889 5.907586 5.549851 2.431246 4.736942 11 12 13 14 15 11 S 0.000000 12 O 1.679581 0.000000 13 O 1.458335 2.595638 0.000000 14 C 1.834960 2.660542 2.665856 0.000000 15 H 2.438399 3.648066 2.962888 1.107765 0.000000 16 H 2.428205 2.869392 3.586840 1.107554 1.772878 17 C 2.743142 1.435543 3.448414 2.898694 3.988695 18 H 3.317314 2.023869 4.309354 3.181190 4.278825 19 H 3.487745 2.001759 3.934686 3.936864 4.999999 16 17 18 19 16 H 0.000000 17 C 3.024708 0.000000 18 H 2.903183 1.110913 0.000000 19 H 4.128886 1.110446 1.817185 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 2.820641 -0.914305 -0.161633 2 6 0 1.609910 -1.419977 0.317868 3 6 0 0.515363 -0.564073 0.507506 4 6 0 0.638159 0.806809 0.212506 5 6 0 1.851467 1.300450 -0.286720 6 6 0 2.941396 0.445279 -0.467553 7 1 0 3.669182 -1.581985 -0.303538 8 1 0 1.515593 -2.481951 0.538352 9 1 0 1.947526 2.356643 -0.538515 10 1 0 3.881290 0.836698 -0.851930 11 16 0 -2.111568 -0.396182 -0.108194 12 8 0 -1.802898 1.235362 0.144353 13 8 0 -1.806792 -0.790119 -1.478838 14 6 0 -0.796569 -1.084815 0.970526 15 1 0 -0.843167 -2.191358 0.947406 16 1 0 -1.003486 -0.786509 2.016889 17 6 0 -0.498672 1.751229 0.450393 18 1 0 -0.556795 2.039057 1.521796 19 1 0 -0.437699 2.662781 -0.180833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9627889 0.7890274 0.6609337 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 344.5000066147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006351 -0.000222 -0.001795 Ang= -0.76 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) = -0.769422573855E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-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 -0.000709651 -0.000273421 0.000513772 2 6 0.001273214 -0.000590862 -0.000253123 3 6 -0.001984391 -0.000433328 -0.000111010 4 6 0.002216006 0.000206948 -0.000726927 5 6 0.001048104 0.000021148 -0.000120321 6 6 -0.000538701 0.000634103 0.000028960 7 1 -0.000003762 -0.000021151 -0.000061306 8 1 0.000012756 0.000203120 -0.000116399 9 1 -0.000008193 -0.000216143 0.000158793 10 1 0.000013029 -0.000034118 -0.000033233 11 16 0.000326837 0.002394296 -0.001489958 12 8 -0.000377446 -0.001928658 0.001528480 13 8 0.000067316 -0.000771695 0.000486728 14 6 0.000357688 -0.001845386 0.001666417 15 1 0.000052337 0.001577086 -0.000118348 16 1 -0.000063025 -0.000424048 -0.000887424 17 6 -0.002966954 0.000765675 -0.000515746 18 1 0.000626250 0.000572245 -0.000394892 19 1 0.000658585 0.000164188 0.000445537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966954 RMS 0.000941321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001762821 RMS 0.000438367 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= -1.49D-04 DEPred=-1.14D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 3.0122D+00 7.7856D-01 Trust test= 1.31D+00 RLast= 2.60D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.01091 0.01466 0.01493 0.01707 Eigenvalues --- 0.01780 0.01797 0.02004 0.02058 0.02175 Eigenvalues --- 0.02373 0.04810 0.04896 0.06317 0.07411 Eigenvalues --- 0.08940 0.09475 0.10520 0.11613 0.12375 Eigenvalues --- 0.15404 0.15998 0.16000 0.16002 0.16063 Eigenvalues --- 0.21039 0.21964 0.22001 0.22503 0.23634 Eigenvalues --- 0.24379 0.24713 0.28806 0.34731 0.34815 Eigenvalues --- 0.34841 0.35075 0.35085 0.35499 0.35538 Eigenvalues --- 0.35622 0.36117 0.36821 0.37139 0.38634 Eigenvalues --- 0.40710 0.44602 0.51642 0.54608 0.66544 Eigenvalues --- 1.06601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.77255897D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08258 -0.81031 -0.40224 0.12997 Iteration 1 RMS(Cart)= 0.04154127 RMS(Int)= 0.00201111 Iteration 2 RMS(Cart)= 0.00220579 RMS(Int)= 0.00090233 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00090232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63987 -0.00069 -0.00194 -0.00209 -0.00386 2.63601 R2 2.64335 0.00036 0.00318 -0.00122 0.00224 2.64558 R3 2.05794 0.00001 -0.00028 -0.00014 -0.00042 2.05752 R4 2.65005 0.00072 0.00323 -0.00069 0.00244 2.65249 R5 2.05737 -0.00023 0.00058 -0.00076 -0.00018 2.05719 R6 2.66004 0.00126 -0.00504 0.00077 -0.00437 2.65566 R7 2.80720 -0.00005 0.00088 -0.00018 0.00128 2.80848 R8 2.64901 0.00032 0.00569 -0.00157 0.00395 2.65295 R9 2.82885 0.00176 -0.00199 0.00294 0.00058 2.82943 R10 2.64019 -0.00063 -0.00261 -0.00195 -0.00446 2.63573 R11 2.05986 -0.00026 0.00089 -0.00078 0.00011 2.05997 R12 2.05655 0.00002 -0.00009 -0.00008 -0.00017 2.05638 R13 3.17395 -0.00132 -0.01228 -0.00323 -0.01578 3.15817 R14 2.75585 -0.00007 0.00102 0.00045 0.00147 2.75732 R15 3.46757 0.00022 0.00243 -0.00265 0.00025 3.46783 R16 2.71278 0.00015 0.00398 -0.00110 0.00223 2.71501 R17 2.09337 -0.00157 0.00188 -0.00301 -0.00113 2.09225 R18 2.09297 -0.00097 0.00240 -0.00188 0.00053 2.09350 R19 2.09932 -0.00009 0.00186 -0.00040 0.00147 2.10079 R20 2.09844 -0.00016 0.00066 -0.00024 0.00042 2.09886 A1 2.09638 0.00030 -0.00124 0.00016 -0.00096 2.09542 A2 2.09221 -0.00014 0.00202 0.00028 0.00224 2.09445 A3 2.09457 -0.00016 -0.00078 -0.00044 -0.00128 2.09329 A4 2.09665 -0.00002 0.00064 0.00072 0.00110 2.09775 A5 2.09173 0.00002 0.00099 0.00020 0.00133 2.09305 A6 2.09479 0.00000 -0.00163 -0.00091 -0.00241 2.09238 A7 2.09206 -0.00048 0.00204 -0.00147 0.00060 2.09266 A8 2.11474 -0.00001 -0.00514 -0.00329 -0.00728 2.10746 A9 2.07574 0.00049 0.00319 0.00487 0.00686 2.08261 A10 2.08644 0.00012 -0.00320 0.00048 -0.00228 2.08417 A11 2.11165 -0.00078 0.01657 0.00234 0.01680 2.12845 A12 2.08488 0.00066 -0.01346 -0.00280 -0.01460 2.07028 A13 2.10107 -0.00018 0.00236 0.00002 0.00199 2.10306 A14 2.09412 0.00010 -0.00232 -0.00036 -0.00248 2.09163 A15 2.08799 0.00008 -0.00004 0.00034 0.00050 2.08849 A16 2.09356 0.00025 -0.00058 0.00011 -0.00042 2.09314 A17 2.09600 -0.00016 -0.00113 -0.00045 -0.00160 2.09439 A18 2.09361 -0.00010 0.00170 0.00035 0.00202 2.09563 A19 1.94477 0.00079 -0.00012 0.00666 0.00666 1.95143 A20 1.71576 0.00022 -0.00719 -0.00238 -0.01223 1.70353 A21 1.87693 -0.00069 0.00226 -0.00216 0.00069 1.87763 A22 2.15088 0.00069 0.00708 0.00269 0.00410 2.15498 A23 1.89453 -0.00039 0.00219 -0.00017 0.00214 1.89667 A24 1.96146 0.00030 -0.00135 0.00115 0.00019 1.96166 A25 1.94448 0.00013 -0.00078 -0.00067 -0.00193 1.94255 A26 1.90970 0.00008 0.00312 0.00005 0.00336 1.91306 A27 1.89698 -0.00001 -0.00292 -0.00020 -0.00341 1.89357 A28 1.85553 -0.00011 -0.00034 -0.00018 -0.00049 1.85504 A29 2.01459 -0.00048 0.00656 0.00464 0.00688 2.02146 A30 1.93526 -0.00006 -0.00090 -0.00233 -0.00224 1.93302 A31 1.96694 -0.00029 -0.00275 -0.00351 -0.00538 1.96156 A32 1.82469 0.00053 -0.01184 -0.00083 -0.01132 1.81337 A33 1.79639 0.00080 0.00113 0.00670 0.00925 1.80565 A34 1.91603 -0.00043 0.00773 -0.00428 0.00319 1.91922 D1 -0.01161 0.00003 0.00239 -0.00078 0.00158 -0.01003 D2 3.12325 0.00005 0.00319 0.00069 0.00393 3.12718 D3 3.13728 0.00004 0.00204 -0.00049 0.00150 3.13877 D4 -0.01105 0.00005 0.00284 0.00097 0.00385 -0.00720 D5 0.00582 -0.00002 0.00061 -0.00009 0.00047 0.00629 D6 -3.12928 0.00000 0.00147 -0.00090 0.00058 -3.12870 D7 3.14011 -0.00002 0.00097 -0.00037 0.00056 3.14067 D8 0.00501 0.00000 0.00183 -0.00118 0.00068 0.00569 D9 0.00100 0.00000 -0.00394 0.00200 -0.00184 -0.00084 D10 3.10356 0.00017 -0.00103 0.00545 0.00458 3.10814 D11 -3.13385 -0.00001 -0.00475 0.00053 -0.00421 -3.13805 D12 -0.03129 0.00016 -0.00184 0.00398 0.00221 -0.02907 D13 0.01527 -0.00004 0.00246 -0.00234 0.00002 0.01530 D14 -3.10411 -0.00007 0.00757 -0.00333 0.00388 -3.10023 D15 -3.08816 -0.00020 -0.00018 -0.00554 -0.00599 -3.09415 D16 0.07564 -0.00022 0.00493 -0.00652 -0.00213 0.07351 D17 -2.30625 -0.00009 -0.02840 -0.00971 -0.03876 -2.34501 D18 -0.19160 -0.00007 -0.02386 -0.00903 -0.03293 -0.22454 D19 1.88875 0.00009 -0.02572 -0.00894 -0.03475 1.85400 D20 0.79667 0.00006 -0.02554 -0.00643 -0.03251 0.76415 D21 2.91131 0.00008 -0.02100 -0.00575 -0.02669 2.88463 D22 -1.29151 0.00024 -0.02286 -0.00566 -0.02850 -1.32002 D23 -0.02114 0.00006 0.00051 0.00148 0.00201 -0.01912 D24 3.11783 0.00004 0.00095 0.00199 0.00287 3.12071 D25 3.09859 0.00006 -0.00421 0.00252 -0.00132 3.09727 D26 -0.04562 0.00004 -0.00377 0.00303 -0.00046 -0.04608 D27 -0.67258 0.00022 0.07001 0.03581 0.10600 -0.56658 D28 1.39779 0.00054 0.05843 0.03620 0.09428 1.49207 D29 -2.72963 -0.00028 0.06586 0.02625 0.09284 -2.63679 D30 2.49120 0.00020 0.07502 0.03478 0.10968 2.60089 D31 -1.72161 0.00052 0.06343 0.03517 0.09796 -1.62366 D32 0.43416 -0.00029 0.07087 0.02522 0.09652 0.53067 D33 0.01065 -0.00002 -0.00204 -0.00027 -0.00226 0.00838 D34 -3.13743 -0.00004 -0.00291 0.00053 -0.00240 -3.13983 D35 -3.12833 0.00000 -0.00248 -0.00078 -0.00312 -3.13145 D36 0.00678 -0.00002 -0.00335 0.00003 -0.00325 0.00352 D37 -1.45150 0.00071 0.08976 0.03709 0.12740 -1.32411 D38 0.51393 0.00031 0.08874 0.03565 0.12432 0.63826 D39 -1.00626 -0.00022 -0.01395 -0.00457 -0.01726 -1.02351 D40 3.13072 -0.00040 -0.01563 -0.00591 -0.02100 3.10973 D41 1.11137 -0.00031 -0.01532 -0.00562 -0.02035 1.09102 D42 1.01273 0.00052 -0.01640 0.00104 -0.01488 0.99785 D43 -1.13348 0.00035 -0.01808 -0.00030 -0.01862 -1.15210 D44 3.13036 0.00043 -0.01777 0.00000 -0.01798 3.11238 D45 0.24677 -0.00003 -0.12222 -0.05060 -0.17281 0.07396 D46 -1.88396 -0.00005 -0.11647 -0.04986 -0.16591 -2.04987 D47 2.39689 -0.00010 -0.12106 -0.04747 -0.16875 2.22814 Item Value Threshold Converged? Maximum Force 0.001763 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.200258 0.001800 NO RMS Displacement 0.041437 0.001200 NO Predicted change in Energy=-1.201185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.654812 -1.099763 -0.042462 2 6 0 1.441580 -1.417110 0.568402 3 6 0 0.412193 -0.464906 0.630522 4 6 0 0.604841 0.812170 0.076561 5 6 0 1.823552 1.114719 -0.551207 6 6 0 2.845493 0.167136 -0.606872 7 1 0 3.452161 -1.839870 -0.086594 8 1 0 1.290878 -2.407396 0.994682 9 1 0 1.973249 2.096594 -1.000439 10 1 0 3.787984 0.409614 -1.093772 11 16 0 -2.234896 -0.191851 0.139738 12 8 0 -1.803951 1.422854 0.145314 13 8 0 -2.038256 -0.800858 -1.171540 14 6 0 -0.900064 -0.803261 1.240634 15 1 0 -1.021659 -1.891689 1.402995 16 1 0 -1.017248 -0.326038 2.233518 17 6 0 -0.441800 1.879377 0.162781 18 1 0 -0.358946 2.435850 1.121595 19 1 0 -0.395511 2.587334 -0.691760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394918 0.000000 3 C 2.425962 1.403635 0.000000 4 C 2.805715 2.431405 1.405315 0.000000 5 C 2.419452 2.794564 2.425621 1.403882 0.000000 6 C 1.399983 2.421173 2.802066 2.429748 1.394768 7 H 1.088794 2.156428 3.412652 3.894505 3.405559 8 H 2.155432 1.088619 2.162861 3.417484 3.883144 9 H 3.405722 3.884591 3.414413 2.163842 1.090090 10 H 2.160451 3.406663 3.890237 3.415279 2.156512 11 S 4.976620 3.898909 2.706013 3.012666 4.319205 12 O 5.126346 4.333344 2.951332 2.485949 3.706598 13 O 4.836222 3.939089 3.060227 3.338499 4.355205 14 C 3.790962 2.512370 1.486182 2.495881 3.782515 15 H 4.029011 2.643731 2.165260 3.422832 4.577403 16 H 4.388936 3.163683 2.152250 2.929019 4.230912 17 C 4.301907 3.818177 2.538454 1.497272 2.495256 18 H 4.789397 4.288732 3.041414 2.158083 3.050730 19 H 4.829156 4.582411 3.423009 2.177666 2.666944 6 7 8 9 10 6 C 0.000000 7 H 2.160280 0.000000 8 H 3.407348 2.482416 0.000000 9 H 2.153721 4.303260 4.973134 0.000000 10 H 1.088189 2.487441 4.304965 2.479491 0.000000 11 S 5.147490 5.925354 4.250959 4.923968 6.177248 12 O 4.874417 6.190789 4.997020 4.004237 5.816505 13 O 5.010675 5.692217 4.284462 4.951431 5.951165 14 C 4.287674 4.666686 2.726530 4.656983 5.375715 15 H 4.820082 4.715573 2.404267 5.536457 5.887487 16 H 4.819939 5.258349 3.345775 5.026996 5.890866 17 C 3.785556 5.390540 4.697942 2.689372 4.650828 18 H 4.289883 5.853721 5.118111 3.171317 5.119621 19 H 4.045822 5.896690 5.534919 2.438675 4.733468 11 12 13 14 15 11 S 0.000000 12 O 1.671232 0.000000 13 O 1.459112 2.594976 0.000000 14 C 1.835094 2.640516 2.667221 0.000000 15 H 2.440740 3.630418 2.975165 1.107168 0.000000 16 H 2.425817 2.835158 3.586409 1.107832 1.772301 17 C 2.739655 1.436723 3.393043 2.927169 4.011895 18 H 3.374618 2.016761 4.307532 3.286156 4.387023 19 H 3.434908 2.010077 3.795872 3.935080 4.984145 16 17 18 19 16 H 0.000000 17 C 3.079439 0.000000 18 H 3.049223 1.111689 0.000000 19 H 4.175110 1.110669 1.820039 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 2.835254 -0.900523 -0.155067 2 6 0 1.624906 -1.419708 0.304606 3 6 0 0.518024 -0.575728 0.485439 4 6 0 0.629878 0.796466 0.203512 5 6 0 1.847718 1.304943 -0.275237 6 6 0 2.946495 0.463658 -0.449325 7 1 0 3.692650 -1.557536 -0.291732 8 1 0 1.537017 -2.483195 0.519927 9 1 0 1.936401 2.364696 -0.514725 10 1 0 3.887673 0.865479 -0.819299 11 16 0 -2.116175 -0.402537 -0.109125 12 8 0 -1.821924 1.205690 0.237343 13 8 0 -1.807191 -0.723030 -1.498664 14 6 0 -0.789107 -1.122449 0.934038 15 1 0 -0.827263 -2.227317 0.873776 16 1 0 -0.992843 -0.861759 1.991310 17 6 0 -0.504902 1.746816 0.429197 18 1 0 -0.514495 2.106184 1.481154 19 1 0 -0.477011 2.611907 -0.266811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9794047 0.7855240 0.6591846 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 344.5308649013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008677 -0.000369 -0.001705 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) = -0.771252773158E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-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 -0.000019696 -0.000040085 0.000054824 2 6 0.000784130 -0.000743325 0.000065204 3 6 -0.002803705 -0.001023254 0.000686313 4 6 0.002974001 0.001033546 -0.001061766 5 6 0.000286061 0.000675811 -0.000123500 6 6 0.000167219 -0.000197530 -0.000019627 7 1 0.000052449 -0.000125852 -0.000012683 8 1 0.000038988 0.000047434 -0.000168049 9 1 0.000054438 -0.000198040 0.000070503 10 1 0.000087140 0.000063906 -0.000037207 11 16 0.000301305 0.000145096 -0.000851635 12 8 0.000602955 0.000877534 0.001043003 13 8 -0.000035960 -0.000728420 0.000513597 14 6 0.000289300 -0.001710240 0.001176286 15 1 0.000019761 0.001419423 -0.000180905 16 1 -0.000032647 -0.000350610 -0.000900126 17 6 -0.003629272 0.000193485 -0.000090871 18 1 0.000332440 0.000506397 -0.000713452 19 1 0.000531093 0.000154723 0.000550091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629272 RMS 0.000920129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219988 RMS 0.000474790 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= -1.83D-04 DEPred=-1.20D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 3.0122D+00 1.2986D+00 Trust test= 1.52D+00 RLast= 4.33D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.01135 0.01454 0.01478 0.01695 Eigenvalues --- 0.01782 0.01793 0.02007 0.02059 0.02175 Eigenvalues --- 0.02377 0.04810 0.04949 0.06226 0.07396 Eigenvalues --- 0.08587 0.09493 0.10575 0.11607 0.12421 Eigenvalues --- 0.15092 0.15993 0.16000 0.16001 0.16035 Eigenvalues --- 0.21401 0.21868 0.22000 0.22513 0.23495 Eigenvalues --- 0.24527 0.24948 0.29499 0.34788 0.34817 Eigenvalues --- 0.34869 0.35083 0.35474 0.35523 0.35585 Eigenvalues --- 0.35842 0.36705 0.36835 0.38245 0.38371 Eigenvalues --- 0.40832 0.44539 0.51668 0.53371 0.65630 Eigenvalues --- 1.06616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.84528781D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01532 -1.12648 -0.11560 0.33874 -0.11199 Iteration 1 RMS(Cart)= 0.05273783 RMS(Int)= 0.00318699 Iteration 2 RMS(Cart)= 0.00340299 RMS(Int)= 0.00137218 Iteration 3 RMS(Cart)= 0.00001291 RMS(Int)= 0.00137213 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63601 0.00016 -0.00356 0.00115 -0.00212 2.63390 R2 2.64558 0.00034 0.00124 0.00085 0.00256 2.64814 R3 2.05752 0.00012 -0.00043 0.00057 0.00014 2.05766 R4 2.65249 0.00107 0.00167 0.00255 0.00405 2.65653 R5 2.05719 -0.00011 -0.00030 0.00015 -0.00015 2.05704 R6 2.65566 0.00222 -0.00336 0.00236 -0.00132 2.65434 R7 2.80848 -0.00032 0.00139 -0.00048 0.00185 2.81032 R8 2.65295 0.00045 0.00268 0.00152 0.00392 2.65687 R9 2.82943 0.00215 0.00119 0.00374 0.00419 2.83363 R10 2.63573 0.00043 -0.00400 0.00163 -0.00220 2.63353 R11 2.05997 -0.00020 -0.00007 -0.00011 -0.00018 2.05979 R12 2.05638 0.00011 -0.00021 0.00054 0.00033 2.05671 R13 3.15817 0.00086 -0.01341 0.00285 -0.01093 3.14724 R14 2.75732 -0.00016 0.00147 0.00042 0.00188 2.75921 R15 3.46783 -0.00020 -0.00045 -0.00185 -0.00138 3.46645 R16 2.71501 -0.00055 -0.00188 -0.00174 -0.00468 2.71033 R17 2.09225 -0.00142 -0.00114 -0.00205 -0.00319 2.08905 R18 2.09350 -0.00095 0.00032 -0.00099 -0.00067 2.09283 R19 2.10079 -0.00034 0.00105 -0.00028 0.00078 2.10156 R20 2.09886 -0.00030 0.00017 -0.00018 -0.00001 2.09885 A1 2.09542 0.00030 -0.00075 -0.00027 -0.00082 2.09460 A2 2.09445 -0.00020 0.00189 -0.00005 0.00173 2.09618 A3 2.09329 -0.00010 -0.00114 0.00033 -0.00091 2.09238 A4 2.09775 0.00009 0.00098 0.00148 0.00202 2.09977 A5 2.09305 -0.00012 0.00111 -0.00097 0.00036 2.09341 A6 2.09238 0.00003 -0.00208 -0.00052 -0.00238 2.09000 A7 2.09266 -0.00063 0.00027 -0.00182 -0.00151 2.09115 A8 2.10746 0.00001 -0.00655 -0.00366 -0.00833 2.09913 A9 2.08261 0.00062 0.00641 0.00566 0.01010 2.09271 A10 2.08417 0.00016 -0.00183 0.00035 -0.00069 2.08348 A11 2.12845 -0.00101 0.01449 0.00264 0.01356 2.14201 A12 2.07028 0.00085 -0.01273 -0.00288 -0.01282 2.05746 A13 2.10306 -0.00016 0.00161 0.00057 0.00151 2.10457 A14 2.09163 0.00017 -0.00205 0.00008 -0.00163 2.09001 A15 2.08849 0.00000 0.00044 -0.00066 0.00012 2.08861 A16 2.09314 0.00025 -0.00025 -0.00028 -0.00045 2.09269 A17 2.09439 -0.00009 -0.00143 0.00033 -0.00115 2.09324 A18 2.09563 -0.00016 0.00169 -0.00005 0.00160 2.09723 A19 1.95143 0.00068 0.00643 0.00436 0.01101 1.96244 A20 1.70353 0.00042 -0.01066 -0.00137 -0.01576 1.68777 A21 1.87763 -0.00064 0.00095 -0.00203 -0.00049 1.87714 A22 2.15498 0.00014 0.00287 0.00027 -0.00527 2.14972 A23 1.89667 -0.00026 0.00189 0.00296 0.00466 1.90133 A24 1.96166 0.00031 0.00030 -0.00079 0.00011 1.96177 A25 1.94255 0.00001 -0.00239 -0.00159 -0.00453 1.93802 A26 1.91306 -0.00002 0.00299 -0.00021 0.00309 1.91616 A27 1.89357 -0.00002 -0.00226 -0.00037 -0.00285 1.89073 A28 1.85504 -0.00003 -0.00060 -0.00007 -0.00070 1.85434 A29 2.02146 0.00000 0.00672 0.00561 0.00561 2.02707 A30 1.93302 0.00013 -0.00187 -0.00034 -0.00056 1.93246 A31 1.96156 -0.00032 -0.00480 -0.00477 -0.00832 1.95323 A32 1.81337 0.00018 -0.00971 -0.00162 -0.00939 1.80398 A33 1.80565 0.00053 0.00804 0.00596 0.01635 1.82199 A34 1.91922 -0.00050 0.00190 -0.00469 -0.00324 1.91598 D1 -0.01003 0.00003 0.00088 0.00146 0.00231 -0.00773 D2 3.12718 0.00000 0.00296 -0.00030 0.00267 3.12985 D3 3.13877 0.00002 0.00103 0.00059 0.00159 3.14036 D4 -0.00720 0.00000 0.00311 -0.00118 0.00195 -0.00525 D5 0.00629 -0.00003 0.00025 -0.00204 -0.00182 0.00447 D6 -3.12870 -0.00002 0.00034 -0.00161 -0.00124 -3.12994 D7 3.14067 -0.00003 0.00011 -0.00117 -0.00109 3.13958 D8 0.00569 -0.00001 0.00021 -0.00074 -0.00051 0.00518 D9 -0.00084 0.00002 -0.00045 0.00051 0.00014 -0.00070 D10 3.10814 0.00014 0.00424 0.00678 0.01106 3.11920 D11 -3.13805 0.00004 -0.00254 0.00228 -0.00023 -3.13828 D12 -0.02907 0.00016 0.00216 0.00854 0.01069 -0.01838 D13 0.01530 -0.00005 -0.00115 -0.00189 -0.00307 0.01223 D14 -3.10023 -0.00016 0.00198 -0.00712 -0.00560 -3.10583 D15 -3.09415 -0.00016 -0.00552 -0.00790 -0.01360 -3.10775 D16 0.07351 -0.00026 -0.00239 -0.01313 -0.01614 0.05737 D17 -2.34501 -0.00007 -0.03510 -0.01441 -0.05025 -2.39526 D18 -0.22454 -0.00007 -0.02984 -0.01314 -0.04303 -0.26756 D19 1.85400 0.00011 -0.03207 -0.01487 -0.04695 1.80706 D20 0.76415 0.00003 -0.03056 -0.00831 -0.03953 0.72462 D21 2.88463 0.00003 -0.02529 -0.00705 -0.03231 2.85232 D22 -1.32002 0.00021 -0.02753 -0.00877 -0.03623 -1.35625 D23 -0.01912 0.00004 0.00228 0.00131 0.00356 -0.01556 D24 3.12071 0.00000 0.00269 0.00055 0.00315 3.12386 D25 3.09727 0.00011 -0.00038 0.00645 0.00636 3.10363 D26 -0.04608 0.00008 0.00003 0.00568 0.00595 -0.04013 D27 -0.56658 0.00024 0.09626 0.04519 0.14188 -0.42470 D28 1.49207 0.00057 0.08682 0.04667 0.13303 1.62510 D29 -2.63679 -0.00022 0.08438 0.03685 0.12245 -2.51434 D30 2.60089 0.00014 0.09922 0.03996 0.13921 2.74009 D31 -1.62366 0.00047 0.08978 0.04144 0.13036 -1.49330 D32 0.53067 -0.00032 0.08734 0.03162 0.11978 0.65045 D33 0.00838 0.00001 -0.00184 0.00064 -0.00114 0.00724 D34 -3.13983 -0.00001 -0.00194 0.00022 -0.00173 -3.14155 D35 -3.13145 0.00004 -0.00224 0.00140 -0.00073 -3.13218 D36 0.00352 0.00002 -0.00235 0.00098 -0.00131 0.00221 D37 -1.32411 0.00053 0.11394 0.03214 0.14659 -1.17752 D38 0.63826 0.00022 0.11185 0.03055 0.14163 0.77989 D39 -1.02351 -0.00013 -0.01426 0.00296 -0.00961 -1.03312 D40 3.10973 -0.00034 -0.01775 0.00216 -0.01478 3.09495 D41 1.09102 -0.00028 -0.01740 0.00257 -0.01403 1.07699 D42 0.99785 0.00059 -0.01139 0.00654 -0.00427 0.99358 D43 -1.15210 0.00039 -0.01488 0.00574 -0.00944 -1.16154 D44 3.11238 0.00044 -0.01452 0.00615 -0.00870 3.10369 D45 0.07396 0.00012 -0.15599 -0.05293 -0.20858 -0.13462 D46 -2.04987 -0.00018 -0.15067 -0.05465 -0.20438 -2.25425 D47 2.22814 0.00010 -0.15214 -0.05118 -0.20345 2.02470 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.239883 0.001800 NO RMS Displacement 0.053088 0.001200 NO Predicted change in Energy=-9.198810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.662248 -1.096486 -0.029259 2 6 0 1.444476 -1.421427 0.565819 3 6 0 0.406480 -0.474945 0.620092 4 6 0 0.598475 0.804252 0.072612 5 6 0 1.826144 1.116115 -0.537537 6 6 0 2.853339 0.175522 -0.585335 7 1 0 3.464369 -1.831806 -0.068430 8 1 0 1.293450 -2.413468 0.987676 9 1 0 1.975814 2.101379 -0.979061 10 1 0 3.800961 0.424258 -1.059343 11 16 0 -2.250019 -0.169616 0.176184 12 8 0 -1.802980 1.431832 0.272255 13 8 0 -2.070856 -0.718798 -1.164792 14 6 0 -0.902221 -0.831691 1.229746 15 1 0 -1.025775 -1.923257 1.353448 16 1 0 -1.002771 -0.391909 2.241173 17 6 0 -0.446799 1.877614 0.134015 18 1 0 -0.296124 2.522974 1.027084 19 1 0 -0.453796 2.502361 -0.784251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393798 0.000000 3 C 2.428262 1.405777 0.000000 4 C 2.807550 2.431587 1.404615 0.000000 5 C 2.419301 2.793239 2.426319 1.405955 0.000000 6 C 1.401335 2.420805 2.804154 2.431585 1.393603 7 H 1.088866 2.156537 3.415526 3.896414 3.405008 8 H 2.154578 1.088539 2.163262 3.416731 3.881751 9 H 3.405827 3.883187 3.414316 2.164629 1.089996 10 H 2.161111 3.405984 3.892502 3.417840 2.156583 11 S 5.003165 3.920222 2.710584 3.012153 4.333314 12 O 5.140191 4.332809 2.939133 2.490121 3.731753 13 O 4.882045 3.980737 3.063082 3.313032 4.352811 14 C 3.789545 2.509098 1.487160 2.503469 3.789619 15 H 4.024543 2.640896 2.164895 3.423162 4.576795 16 H 4.368484 3.139384 2.149602 2.949144 4.242419 17 C 4.305589 3.827146 2.549292 1.499491 2.489404 18 H 4.792527 4.335984 3.105933 2.159938 2.988530 19 H 4.819900 4.563139 3.402442 2.173721 2.679677 6 7 8 9 10 6 C 0.000000 7 H 2.160998 0.000000 8 H 3.407416 2.483260 0.000000 9 H 2.152672 4.302905 4.971672 0.000000 10 H 1.088366 2.486972 4.304717 2.479988 0.000000 11 S 5.171392 5.956252 4.271950 4.934540 6.204319 12 O 4.898478 6.205833 4.988591 4.036505 5.847436 13 O 5.038182 5.751480 4.338615 4.935934 5.982970 14 C 4.291064 4.663968 2.716908 4.665278 5.379336 15 H 4.817809 4.710785 2.398520 5.536049 5.884706 16 H 4.814635 5.230957 3.306143 5.045629 5.885182 17 C 3.782260 5.394258 4.708565 2.675456 4.645407 18 H 4.246121 5.857096 5.186208 3.060076 5.054097 19 H 4.048566 5.886376 5.509806 2.470170 4.743115 11 12 13 14 15 11 S 0.000000 12 O 1.665446 0.000000 13 O 1.460109 2.600399 0.000000 14 C 1.834365 2.617574 2.666884 0.000000 15 H 2.441307 3.609661 2.980680 1.105480 0.000000 16 H 2.422648 2.800537 3.584448 1.107476 1.770201 17 C 2.728467 1.434245 3.326532 2.957764 4.033467 18 H 3.433916 2.007729 4.296869 3.414997 4.517508 19 H 3.359810 2.020529 3.624302 3.920864 4.948032 16 17 18 19 16 H 0.000000 17 C 3.146420 0.000000 18 H 3.235724 1.112100 0.000000 19 H 4.222721 1.110662 1.818302 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 2.853338 -0.889869 -0.148795 2 6 0 1.639736 -1.422819 0.282260 3 6 0 0.520227 -0.590073 0.453846 4 6 0 0.626134 0.785521 0.190275 5 6 0 1.851534 1.309586 -0.257452 6 6 0 2.959436 0.480419 -0.422277 7 1 0 3.718652 -1.537776 -0.279475 8 1 0 1.555629 -2.489216 0.483855 9 1 0 1.935930 2.373335 -0.479723 10 1 0 3.904754 0.893383 -0.769228 11 16 0 -2.125899 -0.403265 -0.103273 12 8 0 -1.828797 1.173067 0.344632 13 8 0 -1.828383 -0.648010 -1.511641 14 6 0 -0.781752 -1.164000 0.886397 15 1 0 -0.814016 -2.263733 0.778545 16 1 0 -0.974029 -0.951827 1.956217 17 6 0 -0.512279 1.739998 0.393904 18 1 0 -0.466750 2.196344 1.407039 19 1 0 -0.526588 2.538706 -0.377738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0012085 0.7798318 0.6551865 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 344.4604257337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009744 -0.001073 -0.000814 Ang= -1.13 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) = -0.772922994410E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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 0.000145517 0.000568549 -0.000252989 2 6 0.000089071 -0.000139558 0.000011859 3 6 -0.002003198 -0.001149153 0.000812488 4 6 0.002863362 0.001049035 -0.000699081 5 6 -0.000452997 0.000429288 0.000116789 6 6 0.000173783 -0.000901909 0.000141758 7 1 -0.000045303 -0.000076563 0.000035594 8 1 0.000076784 -0.000010304 -0.000141526 9 1 0.000081928 -0.000167237 0.000055775 10 1 -0.000025711 0.000107970 0.000049379 11 16 -0.000208565 -0.002611595 -0.000129703 12 8 0.000437171 0.003213092 0.000308541 13 8 -0.000101689 -0.000169567 0.000497398 14 6 0.000632876 -0.001182971 0.000193917 15 1 -0.000028434 0.000661080 -0.000213825 16 1 -0.000128900 -0.000096891 -0.000500469 17 6 -0.001815290 0.000118697 0.000061872 18 1 0.000030162 0.000269699 -0.000592859 19 1 0.000279432 0.000088336 0.000245083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213092 RMS 0.000856672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002999932 RMS 0.000453730 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 10 11 DE= -1.67D-04 DEPred=-9.20D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 3.0122D+00 1.6030D+00 Trust test= 1.82D+00 RLast= 5.34D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.01198 0.01442 0.01471 0.01693 Eigenvalues --- 0.01782 0.01789 0.02008 0.02061 0.02176 Eigenvalues --- 0.02376 0.04808 0.05038 0.06126 0.07297 Eigenvalues --- 0.08494 0.09591 0.10599 0.11630 0.12477 Eigenvalues --- 0.15383 0.15972 0.16000 0.16001 0.16017 Eigenvalues --- 0.21489 0.21782 0.22000 0.22495 0.23487 Eigenvalues --- 0.24411 0.24760 0.29397 0.34784 0.34818 Eigenvalues --- 0.34875 0.35087 0.35449 0.35521 0.35612 Eigenvalues --- 0.35834 0.36688 0.36830 0.37827 0.40444 Eigenvalues --- 0.41784 0.45010 0.51649 0.53360 0.62181 Eigenvalues --- 1.06663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.87969242D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46205 -2.95884 1.57805 0.76090 -0.84216 Iteration 1 RMS(Cart)= 0.05815784 RMS(Int)= 0.00275090 Iteration 2 RMS(Cart)= 0.00323830 RMS(Int)= 0.00050460 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00050458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63390 0.00009 0.00169 -0.00278 -0.00095 2.63295 R2 2.64814 -0.00046 0.00179 -0.00397 -0.00198 2.64616 R3 2.05766 0.00002 0.00059 -0.00076 -0.00018 2.05748 R4 2.65653 0.00023 0.00258 -0.00145 0.00107 2.65760 R5 2.05704 -0.00006 0.00067 -0.00091 -0.00024 2.05680 R6 2.65434 0.00184 -0.00060 0.00271 0.00166 2.65600 R7 2.81032 -0.00059 0.00052 0.00012 0.00101 2.81134 R8 2.65687 -0.00027 0.00241 -0.00267 -0.00040 2.65647 R9 2.83363 0.00164 0.00079 0.00544 0.00561 2.83924 R10 2.63353 0.00039 0.00198 -0.00260 -0.00056 2.63297 R11 2.05979 -0.00016 0.00047 -0.00118 -0.00071 2.05908 R12 2.05671 -0.00002 0.00063 -0.00076 -0.00014 2.05658 R13 3.14724 0.00300 0.00335 0.00497 0.00852 3.15576 R14 2.75921 -0.00041 0.00101 0.00055 0.00156 2.76077 R15 3.46645 -0.00029 -0.00330 -0.00313 -0.00592 3.46053 R16 2.71033 0.00005 -0.00075 -0.00508 -0.00622 2.70411 R17 2.08905 -0.00067 0.00012 -0.00227 -0.00215 2.08690 R18 2.09283 -0.00048 0.00065 -0.00110 -0.00045 2.09238 R19 2.10156 -0.00032 0.00016 -0.00007 0.00008 2.10165 R20 2.09885 -0.00015 0.00051 0.00008 0.00059 2.09944 A1 2.09460 0.00023 -0.00103 0.00057 -0.00038 2.09422 A2 2.09618 -0.00021 0.00059 -0.00086 -0.00031 2.09587 A3 2.09238 -0.00002 0.00045 0.00028 0.00069 2.09308 A4 2.09977 0.00013 0.00201 0.00082 0.00264 2.10240 A5 2.09341 -0.00018 -0.00092 -0.00109 -0.00191 2.09150 A6 2.09000 0.00005 -0.00109 0.00027 -0.00072 2.08928 A7 2.09115 -0.00053 -0.00140 -0.00201 -0.00341 2.08774 A8 2.09913 -0.00019 -0.00484 -0.00532 -0.00933 2.08979 A9 2.09271 0.00071 0.00640 0.00742 0.01291 2.10562 A10 2.08348 0.00005 0.00024 -0.00007 0.00060 2.08408 A11 2.14201 -0.00051 0.00672 0.00436 0.00919 2.15121 A12 2.05746 0.00046 -0.00681 -0.00415 -0.00961 2.04785 A13 2.10457 -0.00007 0.00109 0.00025 0.00100 2.10557 A14 2.09001 0.00014 -0.00031 0.00042 0.00028 2.09028 A15 2.08861 -0.00007 -0.00077 -0.00068 -0.00128 2.08733 A16 2.09269 0.00019 -0.00091 0.00050 -0.00040 2.09229 A17 2.09324 0.00001 0.00046 0.00034 0.00080 2.09404 A18 2.09723 -0.00019 0.00045 -0.00084 -0.00039 2.09683 A19 1.96244 0.00007 0.00140 0.00059 0.00237 1.96481 A20 1.68777 0.00053 -0.00879 0.00225 -0.00740 1.68037 A21 1.87714 -0.00039 -0.00004 0.00038 -0.00004 1.87710 A22 2.14972 -0.00054 -0.00897 -0.00266 -0.01344 2.13627 A23 1.90133 -0.00005 0.00870 0.00404 0.01225 1.91358 A24 1.96177 0.00022 -0.00255 0.00023 -0.00235 1.95942 A25 1.93802 -0.00003 -0.00449 -0.00177 -0.00599 1.93204 A26 1.91616 -0.00010 -0.00039 -0.00065 -0.00067 1.91549 A27 1.89073 -0.00012 -0.00182 -0.00156 -0.00343 1.88730 A28 1.85434 0.00006 0.00025 -0.00051 -0.00035 1.85399 A29 2.02707 0.00017 0.00287 0.00348 0.00368 2.03075 A30 1.93246 0.00022 0.00180 -0.00060 0.00186 1.93432 A31 1.95323 -0.00026 -0.00565 -0.00490 -0.00996 1.94327 A32 1.80398 -0.00016 -0.00683 0.00010 -0.00613 1.79785 A33 1.82199 0.00033 0.00928 0.00694 0.01733 1.83932 A34 1.91598 -0.00032 -0.00150 -0.00475 -0.00641 1.90957 D1 -0.00773 -0.00001 0.00143 -0.00050 0.00085 -0.00687 D2 3.12985 -0.00005 0.00070 0.00023 0.00083 3.13067 D3 3.14036 0.00000 -0.00050 0.00055 0.00003 3.14039 D4 -0.00525 -0.00003 -0.00123 0.00128 0.00000 -0.00525 D5 0.00447 -0.00001 -0.00164 -0.00166 -0.00329 0.00118 D6 -3.12994 -0.00002 -0.00216 -0.00138 -0.00350 -3.13343 D7 3.13958 -0.00002 0.00029 -0.00271 -0.00247 3.13711 D8 0.00518 -0.00003 -0.00023 -0.00243 -0.00268 0.00250 D9 -0.00070 0.00002 -0.00048 0.00464 0.00420 0.00350 D10 3.11920 0.00002 0.00844 0.00921 0.01741 3.13661 D11 -3.13828 0.00005 0.00025 0.00392 0.00423 -3.13405 D12 -0.01838 0.00005 0.00916 0.00849 0.01744 -0.00094 D13 0.01223 0.00000 -0.00021 -0.00657 -0.00677 0.00546 D14 -3.10583 -0.00018 -0.00671 -0.01318 -0.02010 -3.12593 D15 -3.10775 0.00001 -0.00897 -0.01096 -0.01982 -3.12757 D16 0.05737 -0.00016 -0.01547 -0.01757 -0.03315 0.02422 D17 -2.39526 -0.00003 -0.03449 -0.02085 -0.05562 -2.45088 D18 -0.26756 -0.00004 -0.03057 -0.01870 -0.04942 -0.31698 D19 1.80706 0.00017 -0.03507 -0.02040 -0.05547 1.75159 D20 0.72462 -0.00004 -0.02565 -0.01639 -0.04248 0.68214 D21 2.85232 -0.00006 -0.02172 -0.01424 -0.03628 2.81604 D22 -1.35625 0.00015 -0.02623 -0.01595 -0.04233 -1.39858 D23 -0.01556 -0.00003 -0.00002 0.00445 0.00437 -0.01120 D24 3.12386 -0.00003 -0.00035 0.00365 0.00327 3.12712 D25 3.10363 0.00013 0.00627 0.01085 0.01716 3.12080 D26 -0.04013 0.00013 0.00595 0.01005 0.01606 -0.02407 D27 -0.42470 0.00041 0.09040 0.05986 0.15073 -0.27397 D28 1.62510 0.00048 0.08481 0.06190 0.14662 1.77171 D29 -2.51434 0.00005 0.08029 0.05187 0.13272 -2.38163 D30 2.74009 0.00024 0.08392 0.05329 0.13753 2.87762 D31 -1.49330 0.00031 0.07832 0.05534 0.13342 -1.35988 D32 0.65045 -0.00012 0.07381 0.04531 0.11952 0.76996 D33 0.00724 0.00003 0.00093 -0.00033 0.00066 0.00790 D34 -3.14155 0.00004 0.00144 -0.00060 0.00087 -3.14068 D35 -3.13218 0.00003 0.00126 0.00047 0.00175 -3.13043 D36 0.00221 0.00004 0.00177 0.00019 0.00196 0.00418 D37 -1.17752 0.00003 0.07461 0.02999 0.10415 -1.07336 D38 0.77989 -0.00013 0.07032 0.03170 0.10115 0.88104 D39 -1.03312 0.00018 0.00615 0.01241 0.01845 -1.01468 D40 3.09495 0.00000 0.00387 0.00989 0.01369 3.10863 D41 1.07699 0.00004 0.00482 0.01172 0.01637 1.09336 D42 0.99358 0.00036 0.00405 0.01408 0.01799 1.01157 D43 -1.16154 0.00018 0.00178 0.01157 0.01323 -1.14831 D44 3.10369 0.00022 0.00272 0.01340 0.01591 3.11960 D45 -0.13462 0.00014 -0.11791 -0.06418 -0.18196 -0.31658 D46 -2.25425 -0.00011 -0.11695 -0.06551 -0.18199 -2.43623 D47 2.02470 0.00017 -0.11607 -0.06297 -0.17905 1.84565 Item Value Threshold Converged? Maximum Force 0.003000 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.227328 0.001800 NO RMS Displacement 0.057891 0.001200 NO Predicted change in Energy=-7.291014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670590 -1.091520 -0.016965 2 6 0 1.445450 -1.425154 0.556617 3 6 0 0.401866 -0.483772 0.606872 4 6 0 0.598180 0.800238 0.070041 5 6 0 1.834913 1.121810 -0.515797 6 6 0 2.866401 0.186001 -0.555848 7 1 0 3.474725 -1.824726 -0.051614 8 1 0 1.292631 -2.422173 0.965565 9 1 0 1.988819 2.111069 -0.945852 10 1 0 3.820872 0.443933 -1.010645 11 16 0 -2.270801 -0.143765 0.233709 12 8 0 -1.788704 1.448308 0.380807 13 8 0 -2.140709 -0.645239 -1.132283 14 6 0 -0.901837 -0.859230 1.217306 15 1 0 -1.028842 -1.953647 1.292744 16 1 0 -0.977831 -0.467034 2.249967 17 6 0 -0.452310 1.874071 0.097240 18 1 0 -0.246387 2.608301 0.906787 19 1 0 -0.512614 2.405433 -0.876557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393296 0.000000 3 C 2.430152 1.406341 0.000000 4 C 2.807347 2.430431 1.405493 0.000000 5 C 2.417854 2.790838 2.427325 1.405746 0.000000 6 C 1.400285 2.419195 2.806145 2.431841 1.393309 7 H 1.088773 2.155820 3.416757 3.896120 3.403899 8 H 2.152852 1.088411 2.163220 3.415869 3.879216 9 H 3.403559 3.880404 3.415051 2.164299 1.089618 10 H 2.160594 3.404766 3.894433 3.417686 2.156021 11 S 5.037700 3.944205 2.719927 3.024729 4.361230 12 O 5.147257 4.329833 2.929614 2.492747 3.747145 13 O 4.959001 4.039949 3.084706 3.322123 4.394096 14 C 3.786769 2.503306 1.487696 2.513982 3.797100 15 H 4.018009 2.635017 2.162840 3.424338 4.574970 16 H 4.340500 3.107688 2.145601 2.973528 4.252694 17 C 4.308164 3.833720 2.559056 1.502460 2.484572 18 H 4.801119 4.387903 3.173500 2.163915 2.926638 19 H 4.806285 4.534469 3.374070 2.169462 2.699763 6 7 8 9 10 6 C 0.000000 7 H 2.160402 0.000000 8 H 3.405000 2.480550 0.000000 9 H 2.151310 4.300937 4.968750 0.000000 10 H 1.088294 2.487243 4.302555 2.477894 0.000000 11 S 5.207974 5.993172 4.292413 4.961855 6.245181 12 O 4.913323 6.213166 4.981686 4.058196 5.866196 13 O 5.108267 5.838847 4.398441 4.968399 6.061480 14 C 4.293741 4.657965 2.705893 4.675235 5.382006 15 H 4.813348 4.701706 2.390775 5.535296 5.879943 16 H 4.803871 5.192866 3.259948 5.065657 5.872735 17 C 3.780205 5.396746 4.717682 2.665205 4.640344 18 H 4.206696 5.866595 5.260961 2.945447 4.990354 19 H 4.055426 5.871427 5.473400 2.519647 4.758631 11 12 13 14 15 11 S 0.000000 12 O 1.669956 0.000000 13 O 1.460936 2.606970 0.000000 14 C 1.831233 2.609788 2.664800 0.000000 15 H 2.437148 3.603098 2.971352 1.104341 0.000000 16 H 2.416934 2.796392 3.581013 1.107241 1.768868 17 C 2.719779 1.430955 3.272513 2.987902 4.051302 18 H 3.482120 2.000245 4.281564 3.542571 4.644628 19 H 3.289730 2.031122 3.467375 3.897920 4.896319 16 17 18 19 16 H 0.000000 17 C 3.223535 0.000000 18 H 3.434651 1.112144 0.000000 19 H 4.271141 1.110974 1.814483 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 2.871297 -0.887056 -0.146891 2 6 0 1.650648 -1.429303 0.249667 3 6 0 0.524191 -0.603888 0.415736 4 6 0 0.633016 0.776565 0.175078 5 6 0 1.867002 1.310588 -0.235068 6 6 0 2.980334 0.487480 -0.390944 7 1 0 3.739769 -1.531572 -0.272515 8 1 0 1.566224 -2.499546 0.428809 9 1 0 1.954440 2.377882 -0.436325 10 1 0 3.931948 0.909690 -0.708045 11 16 0 -2.142251 -0.398874 -0.080305 12 8 0 -1.817110 1.156988 0.431880 13 8 0 -1.887944 -0.584362 -1.506928 14 6 0 -0.772869 -1.200814 0.833532 15 1 0 -0.803407 -2.292423 0.669132 16 1 0 -0.944096 -1.046118 1.916460 17 6 0 -0.511084 1.735359 0.345771 18 1 0 -0.420409 2.292652 1.303929 19 1 0 -0.563228 2.456821 -0.497459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0248055 0.7718317 0.6477126 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 344.1940385761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007985 -0.002551 0.001032 Ang= -0.97 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) = -0.774969866985E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-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 0.000456845 0.000019749 -0.000203306 2 6 -0.000357944 -0.000187551 0.000197922 3 6 -0.001027911 -0.000259969 0.000417713 4 6 0.000775749 0.000449054 0.000113428 5 6 -0.000497108 0.000423449 0.000011098 6 6 0.000549523 -0.000420274 -0.000147454 7 1 0.000033905 -0.000116624 0.000025267 8 1 0.000034609 -0.000122902 0.000012869 9 1 0.000059632 0.000077210 0.000015064 10 1 0.000059664 0.000103251 0.000005605 11 16 -0.000311702 -0.002371089 -0.000078034 12 8 0.000102614 0.002486415 -0.000025482 13 8 -0.000066566 0.000417041 0.000496149 14 6 0.000684392 -0.000312459 -0.000358790 15 1 -0.000097880 -0.000126859 -0.000179139 16 1 -0.000148401 0.000098421 0.000057288 17 6 0.000028370 -0.000011328 -0.000137203 18 1 -0.000161766 -0.000000543 -0.000224407 19 1 -0.000116025 -0.000144992 0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486415 RMS 0.000543093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085107 RMS 0.000295130 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 11 12 DE= -2.05D-04 DEPred=-7.29D-05 R= 2.81D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 3.0122D+00 1.5062D+00 Trust test= 2.81D+00 RLast= 5.02D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.01007 0.01400 0.01470 0.01674 Eigenvalues --- 0.01780 0.01794 0.02008 0.02060 0.02177 Eigenvalues --- 0.02372 0.04554 0.04843 0.06060 0.07261 Eigenvalues --- 0.08904 0.09509 0.10707 0.11381 0.12445 Eigenvalues --- 0.15102 0.15996 0.16000 0.16001 0.16131 Eigenvalues --- 0.20555 0.21910 0.22001 0.22246 0.22975 Eigenvalues --- 0.24507 0.24700 0.28791 0.30674 0.34796 Eigenvalues --- 0.34819 0.34886 0.35088 0.35473 0.35529 Eigenvalues --- 0.35611 0.36022 0.36826 0.37251 0.39458 Eigenvalues --- 0.41255 0.45088 0.51638 0.57832 0.63302 Eigenvalues --- 1.06628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.85046901D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.11608 -3.04851 0.74508 1.90184 -1.71449 Iteration 1 RMS(Cart)= 0.08500556 RMS(Int)= 0.03519946 Iteration 2 RMS(Cart)= 0.03960723 RMS(Int)= 0.00655775 Iteration 3 RMS(Cart)= 0.00169900 RMS(Int)= 0.00639351 Iteration 4 RMS(Cart)= 0.00000823 RMS(Int)= 0.00639351 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00639351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 0.00059 -0.00203 0.00204 0.00156 2.63451 R2 2.64616 0.00019 -0.00346 0.00376 0.00268 2.64883 R3 2.05748 0.00010 -0.00093 0.00106 0.00013 2.05761 R4 2.65760 0.00031 0.00214 0.00130 0.00264 2.66023 R5 2.05680 0.00011 0.00045 0.00022 0.00067 2.05747 R6 2.65600 0.00073 -0.00114 -0.00017 -0.00323 2.65277 R7 2.81134 -0.00045 0.00197 -0.00102 0.00631 2.81765 R8 2.65647 0.00013 0.00219 0.00053 0.00119 2.65766 R9 2.83924 0.00054 0.00563 0.00060 0.00146 2.84070 R10 2.63297 0.00075 -0.00186 0.00219 0.00114 2.63412 R11 2.05908 0.00007 -0.00015 0.00035 0.00020 2.05927 R12 2.05658 0.00007 -0.00080 0.00105 0.00025 2.05683 R13 3.15576 0.00209 0.01462 0.00170 0.01469 3.17045 R14 2.76077 -0.00061 0.00305 -0.00066 0.00239 2.76316 R15 3.46053 -0.00007 -0.00836 -0.00579 -0.00928 3.45125 R16 2.70411 0.00018 -0.01087 0.00320 -0.01306 2.69106 R17 2.08690 0.00012 0.00197 -0.00051 0.00146 2.08837 R18 2.09238 0.00010 0.00342 -0.00043 0.00300 2.09538 R19 2.10165 -0.00019 0.00160 -0.00095 0.00064 2.10229 R20 2.09944 -0.00006 0.00181 0.00021 0.00202 2.10145 A1 2.09422 -0.00002 -0.00159 -0.00077 -0.00127 2.09295 A2 2.09587 -0.00006 0.00011 -0.00003 -0.00047 2.09540 A3 2.09308 0.00008 0.00149 0.00081 0.00176 2.09483 A4 2.10240 0.00010 0.00434 0.00093 0.00311 2.10551 A5 2.09150 -0.00011 -0.00336 -0.00021 -0.00249 2.08901 A6 2.08928 0.00001 -0.00098 -0.00072 -0.00062 2.08866 A7 2.08774 -0.00011 -0.00299 -0.00062 -0.00376 2.08398 A8 2.08979 -0.00024 -0.01804 -0.00217 -0.01111 2.07869 A9 2.10562 0.00034 0.02116 0.00283 0.01481 2.12043 A10 2.08408 0.00002 -0.00237 0.00108 0.00316 2.08725 A11 2.15121 -0.00005 0.02789 -0.00079 0.00755 2.15876 A12 2.04785 0.00003 -0.02529 -0.00029 -0.01072 2.03713 A13 2.10557 0.00005 0.00371 0.00040 0.00047 2.10604 A14 2.09028 0.00001 -0.00060 -0.00061 0.00062 2.09090 A15 2.08733 -0.00006 -0.00311 0.00021 -0.00108 2.08625 A16 2.09229 -0.00004 -0.00103 -0.00101 -0.00169 2.09060 A17 2.09404 0.00009 0.00144 0.00091 0.00217 2.09621 A18 2.09683 -0.00005 -0.00042 0.00013 -0.00046 2.09637 A19 1.96481 -0.00036 -0.00732 -0.00447 -0.00955 1.95526 A20 1.68037 0.00037 -0.00786 -0.00171 -0.02691 1.65346 A21 1.87710 -0.00001 0.00479 0.00036 0.00502 1.88212 A22 2.13627 -0.00062 -0.01437 -0.00683 -0.05530 2.08097 A23 1.91358 0.00003 0.02445 0.00412 0.02544 1.93902 A24 1.95942 0.00005 -0.00727 0.00039 -0.00447 1.95496 A25 1.93204 0.00006 -0.01038 -0.00035 -0.01163 1.92040 A26 1.91549 -0.00006 -0.00021 -0.00405 -0.00221 1.91328 A27 1.88730 -0.00018 -0.00666 -0.00124 -0.00809 1.87921 A28 1.85399 0.00008 -0.00085 0.00087 -0.00041 1.85358 A29 2.03075 0.00023 0.01244 0.00209 -0.01797 2.01279 A30 1.93432 0.00016 0.00412 -0.00022 0.01372 1.94804 A31 1.94327 -0.00008 -0.01585 -0.00326 -0.01401 1.92927 A32 1.79785 -0.00032 -0.01949 -0.00055 -0.01010 1.78775 A33 1.83932 -0.00001 0.01889 0.00405 0.03371 1.87303 A34 1.90957 -0.00001 -0.00020 -0.00196 -0.00394 1.90562 D1 -0.00687 -0.00001 0.00215 0.00115 0.00315 -0.00373 D2 3.13067 -0.00003 0.00206 0.00324 0.00535 3.13602 D3 3.14039 -0.00001 0.00095 -0.00129 -0.00046 3.13992 D4 -0.00525 -0.00002 0.00087 0.00081 0.00174 -0.00351 D5 0.00118 -0.00001 -0.00477 -0.00096 -0.00584 -0.00466 D6 -3.13343 -0.00002 -0.00425 -0.00463 -0.00879 3.14096 D7 3.13711 -0.00001 -0.00358 0.00147 -0.00224 3.13487 D8 0.00250 -0.00003 -0.00306 -0.00220 -0.00519 -0.00269 D9 0.00350 0.00001 0.00505 -0.00022 0.00514 0.00865 D10 3.13661 -0.00007 0.02300 0.00488 0.02804 -3.11853 D11 -3.13405 0.00003 0.00513 -0.00231 0.00295 -3.13110 D12 -0.00094 -0.00006 0.02308 0.00279 0.02584 0.02491 D13 0.00546 0.00001 -0.00958 -0.00088 -0.01065 -0.00519 D14 -3.12593 -0.00013 -0.02866 -0.00119 -0.03147 3.12578 D15 -3.12757 0.00010 -0.02732 -0.00600 -0.03398 3.12164 D16 0.02422 -0.00004 -0.04641 -0.00631 -0.05480 -0.03058 D17 -2.45088 -0.00007 -0.10544 -0.01371 -0.12201 -2.57289 D18 -0.31698 -0.00009 -0.09336 -0.01569 -0.10965 -0.42663 D19 1.75159 0.00009 -0.10631 -0.01456 -0.12070 1.63088 D20 0.68214 -0.00016 -0.08746 -0.00857 -0.09871 0.58343 D21 2.81604 -0.00017 -0.07538 -0.01055 -0.08635 2.72969 D22 -1.39858 0.00000 -0.08833 -0.00942 -0.09741 -1.49598 D23 -0.01120 -0.00004 0.00701 0.00107 0.00804 -0.00315 D24 3.12712 -0.00001 0.00468 0.00515 0.00960 3.13672 D25 3.12080 0.00010 0.02518 0.00136 0.02754 -3.13484 D26 -0.02407 0.00013 0.02285 0.00543 0.02910 0.00503 D27 -0.27397 0.00036 0.26825 0.03184 0.29982 0.02585 D28 1.77171 0.00022 0.25450 0.03238 0.28460 2.05631 D29 -2.38163 0.00027 0.24638 0.02746 0.27932 -2.10231 D30 2.87762 0.00022 0.24945 0.03153 0.27948 -3.12609 D31 -1.35988 0.00008 0.23569 0.03207 0.26425 -1.09563 D32 0.76996 0.00012 0.22758 0.02715 0.25897 1.02894 D33 0.00790 0.00003 0.00018 -0.00016 0.00022 0.00812 D34 -3.14068 0.00004 -0.00032 0.00352 0.00318 -3.13750 D35 -3.13043 0.00000 0.00250 -0.00423 -0.00133 -3.13176 D36 0.00418 0.00002 0.00199 -0.00055 0.00163 0.00580 D37 -1.07336 -0.00028 0.18820 0.02268 0.21027 -0.86309 D38 0.88104 -0.00021 0.18740 0.02096 0.20040 1.08144 D39 -1.01468 0.00020 0.03303 0.00209 0.04100 -0.97368 D40 3.10863 0.00015 0.02611 0.00155 0.03081 3.13944 D41 1.09336 0.00018 0.03090 0.00336 0.03689 1.13025 D42 1.01157 -0.00004 0.02332 -0.00335 0.02121 1.03278 D43 -1.14831 -0.00009 0.01640 -0.00390 0.01103 -1.13728 D44 3.11960 -0.00006 0.02119 -0.00209 0.01711 3.13671 D45 -0.31658 0.00004 -0.33606 -0.03794 -0.36707 -0.68364 D46 -2.43623 -0.00006 -0.33461 -0.03847 -0.36694 -2.80318 D47 1.84565 0.00008 -0.33396 -0.03762 -0.37120 1.47445 Item Value Threshold Converged? Maximum Force 0.002085 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.504957 0.001800 NO RMS Displacement 0.118914 0.001200 NO Predicted change in Energy=-9.620488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.691644 -1.082119 0.010536 2 6 0 1.452182 -1.432165 0.544187 3 6 0 0.397212 -0.500743 0.578972 4 6 0 0.598370 0.788104 0.060301 5 6 0 1.850577 1.131659 -0.479917 6 6 0 2.893376 0.206946 -0.501701 7 1 0 3.501570 -1.809552 -0.010210 8 1 0 1.297946 -2.436087 0.936313 9 1 0 2.009095 2.129732 -0.887612 10 1 0 3.860002 0.483674 -0.918507 11 16 0 -2.301636 -0.073793 0.348751 12 8 0 -1.714632 1.477278 0.602502 13 8 0 -2.265134 -0.449712 -1.063828 14 6 0 -0.904894 -0.902210 1.184393 15 1 0 -1.053566 -1.996979 1.158713 16 1 0 -0.932178 -0.611274 2.254022 17 6 0 -0.465038 1.850169 0.030337 18 1 0 -0.177345 2.735427 0.639576 19 1 0 -0.663137 2.174550 -1.014732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394124 0.000000 3 C 2.434242 1.407735 0.000000 4 C 2.807491 2.427496 1.403784 0.000000 5 C 2.418419 2.789391 2.428632 1.406374 0.000000 6 C 1.401702 2.420249 2.810607 2.433237 1.393915 7 H 1.088839 2.156332 3.420111 3.896326 3.405455 8 H 2.152368 1.088765 2.164387 3.413533 3.878133 9 H 3.404192 3.879086 3.415909 2.165329 1.089721 10 H 2.163305 3.406980 3.899030 3.418916 2.156394 11 S 5.105288 3.996814 2.742092 3.039096 4.402349 12 O 5.129933 4.300811 2.893615 2.473646 3.741898 13 O 5.111150 4.167657 3.128815 3.315948 4.447557 14 C 3.787532 2.499305 1.491037 2.525974 3.807778 15 H 4.022671 2.641104 2.163234 3.419370 4.572475 16 H 4.288008 3.046732 2.141329 3.018816 4.272700 17 C 4.308520 3.835817 2.563447 1.503235 2.477637 18 H 4.816684 4.475855 3.287337 2.174709 2.817411 19 H 4.786609 4.462421 3.289594 2.160863 2.773519 6 7 8 9 10 6 C 0.000000 7 H 2.162806 0.000000 8 H 3.405716 2.478792 0.000000 9 H 2.151275 4.302938 4.967810 0.000000 10 H 1.088426 2.492461 4.304590 2.477159 0.000000 11 S 5.271644 6.067860 4.345418 4.996651 6.315259 12 O 4.905787 6.195760 4.949898 4.063531 5.863213 13 O 5.230432 6.017820 4.543324 4.995360 6.197550 14 C 4.301162 4.654812 2.695706 4.687986 5.389536 15 H 4.815871 4.706461 2.402476 5.531463 5.883165 16 H 4.785223 5.120619 3.168557 5.102359 5.850542 17 C 3.776531 5.397146 4.722382 2.653699 4.633959 18 H 4.138243 5.883321 5.386009 2.734902 4.878338 19 H 4.096761 5.850378 5.376839 2.675630 4.829814 11 12 13 14 15 11 S 0.000000 12 O 1.677732 0.000000 13 O 1.462200 2.606339 0.000000 14 C 1.826325 2.579968 2.666366 0.000000 15 H 2.431535 3.580062 2.966752 1.105117 0.000000 16 H 2.407148 2.775213 3.579247 1.108826 1.770485 17 C 2.678826 1.424046 3.118814 3.016771 4.052178 18 H 3.533965 1.986848 4.171998 3.749474 4.840758 19 H 3.098195 2.051164 3.074989 3.789598 4.719953 16 17 18 19 16 H 0.000000 17 C 3.349880 0.000000 18 H 3.791651 1.112484 0.000000 19 H 4.303249 1.112042 1.813095 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 2.910637 -0.869593 -0.143263 2 6 0 1.680051 -1.438737 0.181259 3 6 0 0.535026 -0.633923 0.332619 4 6 0 0.637725 0.753263 0.143464 5 6 0 1.882076 1.318747 -0.187754 6 6 0 3.013442 0.516329 -0.326080 7 1 0 3.790563 -1.500841 -0.256522 8 1 0 1.603304 -2.516239 0.317305 9 1 0 1.964742 2.394632 -0.339838 10 1 0 3.972805 0.963954 -0.578918 11 16 0 -2.171225 -0.392651 -0.037607 12 8 0 -1.765597 1.097929 0.616932 13 8 0 -1.999431 -0.419151 -1.489437 14 6 0 -0.757362 -1.275082 0.709234 15 1 0 -0.790581 -2.341173 0.420048 16 1 0 -0.887741 -1.248904 1.810057 17 6 0 -0.524662 1.699150 0.261236 18 1 0 -0.371990 2.436000 1.080604 19 1 0 -0.682884 2.243848 -0.695272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0849863 0.7582244 0.6373075 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 344.1041084663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.021081 -0.005055 0.000496 Ang= -2.49 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) = -0.776545466014E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 -0.000416505 0.001104343 -0.000250147 2 6 0.000237715 0.000110879 -0.000080403 3 6 -0.001054729 -0.001557338 0.001170441 4 6 0.002041091 0.001284519 0.000151156 5 6 0.000458341 -0.000708790 -0.000000457 6 6 -0.000345945 -0.001059787 0.000396318 7 1 -0.000078747 0.000134068 -0.000052898 8 1 0.000027613 0.000090074 -0.000010223 9 1 -0.000083363 -0.000060860 0.000035343 10 1 -0.000121308 -0.000159301 0.000050959 11 16 -0.000886233 -0.004061732 0.001508039 12 8 -0.002672954 0.004034274 -0.000625439 13 8 -0.000134648 0.000941974 -0.000118563 14 6 0.001357828 -0.001481680 -0.000812034 15 1 0.000205780 -0.000061297 -0.000286071 16 1 0.000016468 -0.000011171 0.000035308 17 6 0.001727513 0.001890084 -0.001105291 18 1 0.000052474 -0.000386023 -0.000082104 19 1 -0.000330391 -0.000042234 0.000076066 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061732 RMS 0.001121168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003730918 RMS 0.000713285 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 12 13 DE= -1.58D-04 DEPred=-9.62D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 3.0122D+00 3.0668D+00 Trust test= 1.64D+00 RLast= 1.02D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.01136 0.01301 0.01473 0.01590 Eigenvalues --- 0.01779 0.01786 0.02009 0.02059 0.02175 Eigenvalues --- 0.02372 0.04638 0.04762 0.05970 0.07145 Eigenvalues --- 0.08905 0.09563 0.10984 0.11200 0.12289 Eigenvalues --- 0.14322 0.15959 0.16000 0.16004 0.16022 Eigenvalues --- 0.19552 0.21760 0.22000 0.22246 0.22808 Eigenvalues --- 0.24409 0.24712 0.28562 0.31636 0.34793 Eigenvalues --- 0.34817 0.34886 0.35084 0.35490 0.35542 Eigenvalues --- 0.35589 0.35948 0.36878 0.37745 0.38914 Eigenvalues --- 0.40548 0.43616 0.51617 0.53478 0.61404 Eigenvalues --- 1.06661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.17249303D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51843 1.46764 -2.53799 1.62758 -0.07566 Iteration 1 RMS(Cart)= 0.06400588 RMS(Int)= 0.01296133 Iteration 2 RMS(Cart)= 0.01219238 RMS(Int)= 0.00473588 Iteration 3 RMS(Cart)= 0.00019980 RMS(Int)= 0.00473280 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00473280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 -0.00071 0.00130 0.00077 0.00095 2.63547 R2 2.64883 -0.00142 -0.00704 0.00241 -0.00631 2.64252 R3 2.05761 -0.00015 -0.00048 0.00061 0.00014 2.05775 R4 2.66023 -0.00041 -0.00632 0.00266 -0.00311 2.65713 R5 2.05747 -0.00009 -0.00034 0.00018 -0.00016 2.05731 R6 2.65277 0.00208 0.00491 0.00112 0.00739 2.66016 R7 2.81765 -0.00105 -0.00481 -0.00064 -0.00940 2.80825 R8 2.65766 -0.00006 -0.00674 0.00295 -0.00269 2.65497 R9 2.84070 0.00217 -0.00164 0.00250 0.00440 2.84510 R10 2.63412 -0.00026 0.00198 0.00108 0.00250 2.63662 R11 2.05927 -0.00008 -0.00051 0.00033 -0.00018 2.05909 R12 2.05683 -0.00017 -0.00079 0.00063 -0.00015 2.05668 R13 3.17045 0.00373 0.01710 -0.00163 0.01650 3.18695 R14 2.76316 -0.00013 -0.00242 -0.00003 -0.00245 2.76071 R15 3.45125 0.00082 0.00079 0.00248 -0.00039 3.45086 R16 2.69106 0.00296 0.00759 0.00071 0.01248 2.70354 R17 2.08837 0.00004 0.00204 -0.00092 0.00113 2.08949 R18 2.09538 0.00003 -0.00080 -0.00017 -0.00097 2.09441 R19 2.10229 -0.00034 -0.00132 -0.00076 -0.00208 2.10021 R20 2.10145 -0.00002 -0.00034 -0.00062 -0.00096 2.10050 A1 2.09295 0.00037 0.00143 -0.00015 0.00049 2.09344 A2 2.09540 -0.00012 -0.00260 0.00064 -0.00156 2.09384 A3 2.09483 -0.00025 0.00116 -0.00049 0.00106 2.09590 A4 2.10551 0.00009 -0.00195 0.00041 -0.00007 2.10545 A5 2.08901 -0.00005 -0.00115 0.00035 -0.00154 2.08747 A6 2.08866 -0.00004 0.00310 -0.00076 0.00160 2.09026 A7 2.08398 -0.00016 0.00085 0.00006 0.00115 2.08513 A8 2.07869 -0.00086 0.00853 -0.00267 -0.00042 2.07827 A9 2.12043 0.00102 -0.00955 0.00258 -0.00064 2.11978 A10 2.08725 -0.00078 -0.00003 -0.00068 -0.00400 2.08325 A11 2.15876 0.00014 -0.01435 -0.00019 -0.00068 2.15807 A12 2.03713 0.00064 0.01448 0.00082 0.00464 2.04178 A13 2.10604 0.00016 -0.00143 0.00062 0.00181 2.10784 A14 2.09090 -0.00016 0.00232 -0.00115 -0.00014 2.09076 A15 2.08625 -0.00001 -0.00089 0.00052 -0.00168 2.08457 A16 2.09060 0.00032 0.00108 -0.00024 0.00062 2.09121 A17 2.09621 -0.00028 0.00140 -0.00070 0.00082 2.09703 A18 2.09637 -0.00004 -0.00249 0.00094 -0.00144 2.09493 A19 1.95526 -0.00125 -0.00965 -0.00348 -0.01465 1.94061 A20 1.65346 0.00118 0.02919 0.00248 0.04372 1.69718 A21 1.88212 0.00016 -0.00164 0.00053 -0.00146 1.88066 A22 2.08097 -0.00096 0.02186 -0.00359 0.04530 2.12627 A23 1.93902 0.00000 -0.00724 0.00238 -0.00331 1.93571 A24 1.95496 -0.00016 -0.00032 -0.00084 -0.00258 1.95237 A25 1.92040 -0.00005 0.00658 -0.00129 0.00601 1.92641 A26 1.91328 0.00032 -0.00414 0.00059 -0.00483 1.90845 A27 1.87921 -0.00022 0.00468 -0.00093 0.00415 1.88336 A28 1.85358 0.00010 0.00090 -0.00005 0.00101 1.85459 A29 2.01279 -0.00039 0.00410 -0.00162 0.02682 2.03961 A30 1.94804 0.00018 -0.00408 0.00007 -0.01034 1.93770 A31 1.92927 0.00009 0.00943 -0.00013 0.00471 1.93397 A32 1.78775 -0.00008 0.01253 0.00024 0.00557 1.79332 A33 1.87303 0.00014 -0.02381 0.00131 -0.03077 1.84226 A34 1.90562 0.00007 0.00084 0.00026 0.00265 1.90827 D1 -0.00373 -0.00005 -0.00413 0.00290 -0.00109 -0.00482 D2 3.13602 -0.00011 -0.00560 0.00221 -0.00335 3.13267 D3 3.13992 0.00004 -0.00210 0.00203 0.00001 3.13993 D4 -0.00351 -0.00003 -0.00357 0.00133 -0.00224 -0.00576 D5 -0.00466 0.00004 0.00242 -0.00115 0.00132 -0.00334 D6 3.14096 0.00009 0.00276 -0.00027 0.00238 -3.13985 D7 3.13487 -0.00005 0.00037 -0.00028 0.00021 3.13508 D8 -0.00269 0.00000 0.00071 0.00061 0.00127 -0.00142 D9 0.00865 -0.00003 0.00131 -0.00206 -0.00098 0.00767 D10 -3.11853 -0.00029 -0.01315 0.00071 -0.01234 -3.13088 D11 -3.13110 0.00004 0.00279 -0.00137 0.00128 -3.12982 D12 0.02491 -0.00022 -0.01168 0.00141 -0.01009 0.01482 D13 -0.00519 0.00011 0.00321 -0.00050 0.00281 -0.00238 D14 3.12578 -0.00034 0.00433 -0.00642 -0.00076 3.12502 D15 3.12164 0.00036 0.01748 -0.00339 0.01445 3.13609 D16 -0.03058 -0.00008 0.01859 -0.00931 0.01088 -0.01970 D17 -2.57289 -0.00033 0.07895 -0.01285 0.06824 -2.50465 D18 -0.42663 -0.00003 0.06835 -0.01094 0.05775 -0.36888 D19 1.63088 -0.00003 0.07366 -0.01237 0.06129 1.69218 D20 0.58343 -0.00059 0.06453 -0.01000 0.05663 0.64006 D21 2.72969 -0.00028 0.05393 -0.00809 0.04614 2.77583 D22 -1.49598 -0.00029 0.05924 -0.00951 0.04968 -1.44630 D23 -0.00315 -0.00011 -0.00494 0.00224 -0.00261 -0.00576 D24 3.13672 -0.00016 -0.00607 0.00094 -0.00493 3.13179 D25 -3.13484 0.00030 -0.00631 0.00776 0.00076 -3.13409 D26 0.00503 0.00026 -0.00744 0.00646 -0.00157 0.00346 D27 0.02585 0.00064 -0.20792 0.02645 -0.18220 -0.15635 D28 2.05631 0.00040 -0.19180 0.02571 -0.16425 1.89206 D29 -2.10231 0.00067 -0.18665 0.02600 -0.16470 -2.26701 D30 -3.12609 0.00020 -0.20672 0.02068 -0.18574 2.97136 D31 -1.09563 -0.00004 -0.19060 0.01994 -0.16779 -1.26342 D32 1.02894 0.00024 -0.18545 0.02023 -0.16824 0.86070 D33 0.00812 0.00004 0.00214 -0.00142 0.00055 0.00866 D34 -3.13750 -0.00001 0.00182 -0.00231 -0.00051 -3.13801 D35 -3.13176 0.00009 0.00326 -0.00012 0.00286 -3.12890 D36 0.00580 0.00004 0.00295 -0.00101 0.00181 0.00761 D37 -0.86309 -0.00130 -0.21641 0.00518 -0.21118 -1.07427 D38 1.08144 -0.00088 -0.20717 0.00607 -0.19629 0.88515 D39 -0.97368 0.00060 0.01206 0.01037 0.01844 -0.95524 D40 3.13944 0.00057 0.02001 0.00936 0.02740 -3.11634 D41 1.13025 0.00040 0.01862 0.00962 0.02648 1.15673 D42 1.03278 -0.00024 0.01303 0.00772 0.01980 1.05259 D43 -1.13728 -0.00027 0.02098 0.00671 0.02876 -1.10852 D44 3.13671 -0.00044 0.01959 0.00697 0.02784 -3.11864 D45 -0.68364 0.00066 0.30797 -0.02334 0.28182 -0.40183 D46 -2.80318 0.00071 0.30189 -0.02270 0.27564 -2.52754 D47 1.47445 0.00061 0.30517 -0.02360 0.28206 1.75651 Item Value Threshold Converged? Maximum Force 0.003731 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.329984 0.001800 NO RMS Displacement 0.071638 0.001200 NO Predicted change in Energy=-1.616436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.679338 -1.088580 -0.008395 2 6 0 1.444995 -1.427330 0.545350 3 6 0 0.400037 -0.487825 0.595230 4 6 0 0.603650 0.802889 0.071586 5 6 0 1.849521 1.130092 -0.489331 6 6 0 2.883828 0.194372 -0.525734 7 1 0 3.481586 -1.824193 -0.040049 8 1 0 1.289197 -2.430342 0.938948 9 1 0 2.011825 2.124167 -0.904964 10 1 0 3.845232 0.461803 -0.960109 11 16 0 -2.295301 -0.121955 0.310193 12 8 0 -1.778713 1.479121 0.427882 13 8 0 -2.247420 -0.591980 -1.072203 14 6 0 -0.896557 -0.881506 1.205344 15 1 0 -1.026396 -1.979412 1.223887 16 1 0 -0.944377 -0.545501 2.260415 17 6 0 -0.454493 1.873795 0.057160 18 1 0 -0.222047 2.673871 0.792700 19 1 0 -0.549489 2.321420 -0.955816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394629 0.000000 3 C 2.433204 1.406092 0.000000 4 C 2.809365 2.430265 1.407695 0.000000 5 C 2.417106 2.788299 2.427948 1.404950 0.000000 6 C 1.398364 2.418135 2.809123 2.434399 1.395238 7 H 1.088912 2.155897 3.418392 3.898274 3.404892 8 H 2.151808 1.088681 2.163821 3.417027 3.876936 9 H 3.401640 3.877865 3.416277 2.163881 1.089623 10 H 2.160730 3.405344 3.897466 3.418858 2.156642 11 S 5.077687 3.968516 2.734951 3.052243 4.403000 12 O 5.163104 4.342067 2.940040 2.501977 3.758614 13 O 5.064706 4.116821 3.130529 3.373798 4.482209 14 C 3.781940 2.493268 1.486062 2.524523 3.802551 15 H 4.005567 2.621637 2.157487 3.424331 4.568920 16 H 4.309727 3.070532 2.140938 3.000919 4.263166 17 C 4.312871 3.839767 2.568461 1.505561 2.481980 18 H 4.818281 4.433967 3.228360 2.168491 2.884138 19 H 4.790723 4.503841 3.346521 2.165922 2.718845 6 7 8 9 10 6 C 0.000000 7 H 2.160511 0.000000 8 H 3.402538 2.476372 0.000000 9 H 2.151352 4.300910 4.966463 0.000000 10 H 1.088346 2.490889 4.301655 2.475455 0.000000 11 S 5.255684 6.032637 4.309595 5.007295 6.297665 12 O 4.929427 6.229092 4.995714 4.069489 5.881344 13 O 5.219836 5.950227 4.464523 5.054364 6.184127 14 C 4.294818 4.648419 2.692096 4.684673 5.383143 15 H 4.803786 4.684391 2.376236 5.531921 5.870445 16 H 4.792201 5.149401 3.207453 5.087817 5.858907 17 C 3.782144 5.401600 4.726902 2.659152 4.638555 18 H 4.187200 5.885826 5.325246 2.859094 4.950590 19 H 4.061646 5.854425 5.436004 2.569401 4.771976 11 12 13 14 15 11 S 0.000000 12 O 1.686463 0.000000 13 O 1.460903 2.599885 0.000000 14 C 1.826116 2.637272 2.663809 0.000000 15 H 2.427984 3.627817 2.947524 1.105712 0.000000 16 H 2.409928 2.855414 3.578607 1.108314 1.771220 17 C 2.726833 1.430651 3.251169 3.017521 4.066390 18 H 3.513949 1.995928 4.271509 3.642245 4.741935 19 H 3.258944 2.033489 3.374080 3.879408 4.845173 16 17 18 19 16 H 0.000000 17 C 3.308672 0.000000 18 H 3.611136 1.111383 0.000000 19 H 4.326582 1.111536 1.813491 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 2.890147 -0.892122 -0.153220 2 6 0 1.659630 -1.437290 0.212305 3 6 0 0.532239 -0.613698 0.378974 4 6 0 0.649605 0.772636 0.164718 5 6 0 1.893082 1.309039 -0.209344 6 6 0 3.008699 0.485332 -0.362947 7 1 0 3.756573 -1.539821 -0.277810 8 1 0 1.571673 -2.511468 0.366034 9 1 0 1.989700 2.379911 -0.385916 10 1 0 3.966988 0.914121 -0.649864 11 16 0 -2.162088 -0.397609 -0.037996 12 8 0 -1.802136 1.171593 0.464195 13 8 0 -1.985073 -0.543984 -1.480728 14 6 0 -0.758663 -1.229468 0.782436 15 1 0 -0.788682 -2.310663 0.552839 16 1 0 -0.902897 -1.140693 1.877733 17 6 0 -0.498855 1.737253 0.296125 18 1 0 -0.386888 2.369207 1.203467 19 1 0 -0.570699 2.390172 -0.600562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0441175 0.7610688 0.6358039 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 343.5307043102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.016386 0.001197 0.001561 Ang= 1.89 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) = -0.775542488499E-01 A.U. after 17 cycles NFock= 16 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 -0.000133933 -0.000698886 0.000376477 2 6 0.000512127 -0.000109776 -0.000063593 3 6 0.000838570 0.001546434 -0.000781193 4 6 -0.001808133 -0.000843548 0.000210729 5 6 0.000275143 -0.000136129 -0.000004060 6 6 -0.000216339 0.001054630 -0.000128116 7 1 0.000026636 0.000006610 -0.000075206 8 1 -0.000041531 -0.000011976 0.000072189 9 1 -0.000005886 0.000112622 0.000015332 10 1 0.000008274 -0.000024123 -0.000043696 11 16 0.000982070 0.003565708 -0.001345886 12 8 0.000944525 -0.003211292 0.001260921 13 8 0.000044406 -0.000223415 0.000300736 14 6 -0.000614556 0.000656395 0.000440431 15 1 -0.000271551 -0.000128945 0.000052513 16 1 -0.000068421 -0.000037745 0.000126936 17 6 -0.000448285 -0.001367393 -0.000471757 18 1 -0.000082012 -0.000031388 0.000120909 19 1 0.000058898 -0.000117782 -0.000063664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565708 RMS 0.000856730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003530308 RMS 0.000514701 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 12 13 14 DE= 1.00D-04 DEPred=-1.62D-05 R=-6.20D+00 Trust test=-6.20D+00 RLast= 7.26D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00970 0.01299 0.01467 0.01627 Eigenvalues --- 0.01778 0.01783 0.02008 0.02058 0.02176 Eigenvalues --- 0.02374 0.04627 0.04756 0.05895 0.07186 Eigenvalues --- 0.07856 0.09468 0.10790 0.11315 0.12494 Eigenvalues --- 0.14313 0.15987 0.16000 0.16003 0.16019 Eigenvalues --- 0.20640 0.21874 0.22000 0.22402 0.23043 Eigenvalues --- 0.24525 0.24921 0.29339 0.32946 0.34789 Eigenvalues --- 0.34820 0.34885 0.35092 0.35507 0.35562 Eigenvalues --- 0.35599 0.35920 0.36889 0.37647 0.39058 Eigenvalues --- 0.41144 0.43372 0.51637 0.53772 0.62386 Eigenvalues --- 1.06498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.95772770D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63192 0.65944 -0.21202 -0.53334 0.45400 Iteration 1 RMS(Cart)= 0.04925232 RMS(Int)= 0.00279897 Iteration 2 RMS(Cart)= 0.00240384 RMS(Int)= 0.00194463 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00194463 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00194463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63547 -0.00005 0.00099 -0.00138 -0.00083 2.63464 R2 2.64252 0.00070 0.00179 -0.00059 0.00054 2.64307 R3 2.05775 0.00002 -0.00009 -0.00016 -0.00025 2.05749 R4 2.65713 0.00044 0.00016 0.00098 0.00135 2.65847 R5 2.05731 0.00004 0.00030 -0.00022 0.00009 2.05740 R6 2.66016 -0.00171 -0.00293 0.00029 -0.00241 2.65775 R7 2.80825 0.00073 0.00454 -0.00005 0.00274 2.81099 R8 2.65497 0.00003 -0.00047 0.00083 0.00079 2.65576 R9 2.84510 -0.00171 -0.00265 0.00105 -0.00032 2.84477 R10 2.63662 -0.00047 0.00037 -0.00142 -0.00126 2.63536 R11 2.05909 0.00010 0.00015 -0.00006 0.00009 2.05918 R12 2.05668 0.00002 -0.00003 -0.00015 -0.00018 2.05649 R13 3.18695 -0.00353 0.00385 -0.00326 0.00129 3.18824 R14 2.76071 -0.00021 0.00087 0.00011 0.00098 2.76168 R15 3.45086 -0.00023 -0.00240 0.00197 -0.00180 3.44906 R16 2.70354 -0.00158 -0.00677 0.00173 -0.00323 2.70031 R17 2.08949 0.00016 0.00129 -0.00071 0.00058 2.09008 R18 2.09441 0.00011 0.00150 -0.00026 0.00124 2.09565 R19 2.10021 0.00004 0.00061 -0.00057 0.00004 2.10025 R20 2.10050 0.00001 0.00099 -0.00026 0.00073 2.10123 A1 2.09344 -0.00020 -0.00021 0.00017 -0.00038 2.09306 A2 2.09384 0.00016 -0.00038 0.00075 0.00055 2.09439 A3 2.09590 0.00005 0.00059 -0.00093 -0.00017 2.09573 A4 2.10545 -0.00014 0.00022 0.00019 0.00095 2.10640 A5 2.08747 0.00012 -0.00047 0.00044 -0.00030 2.08717 A6 2.09026 0.00001 0.00026 -0.00064 -0.00065 2.08960 A7 2.08513 0.00012 -0.00110 -0.00027 -0.00119 2.08394 A8 2.07827 0.00060 -0.00004 -0.00224 -0.00458 2.07368 A9 2.11978 -0.00072 0.00099 0.00251 0.00573 2.12552 A10 2.08325 0.00038 0.00275 -0.00076 0.00072 2.08397 A11 2.15807 0.00007 -0.00298 0.00143 0.00374 2.16181 A12 2.04178 -0.00045 0.00022 -0.00071 -0.00458 2.03720 A13 2.10784 -0.00003 -0.00113 0.00050 0.00037 2.10822 A14 2.09076 -0.00002 0.00099 -0.00099 -0.00049 2.09027 A15 2.08457 0.00005 0.00014 0.00048 0.00012 2.08469 A16 2.09121 -0.00013 -0.00055 0.00018 -0.00048 2.09074 A17 2.09703 0.00005 0.00092 -0.00103 -0.00006 2.09697 A18 2.09493 0.00008 -0.00036 0.00084 0.00053 2.09547 A19 1.94061 0.00051 -0.00220 -0.00143 -0.00409 1.93652 A20 1.69718 -0.00042 -0.01737 0.00239 -0.00965 1.68753 A21 1.88066 0.00011 0.00222 0.00071 0.00272 1.88337 A22 2.12627 0.00036 -0.03146 -0.00204 -0.02189 2.10438 A23 1.93571 -0.00017 0.00749 0.00212 0.01002 1.94573 A24 1.95237 0.00015 -0.00059 -0.00016 -0.00143 1.95094 A25 1.92641 0.00019 -0.00402 -0.00088 -0.00439 1.92202 A26 1.90845 -0.00006 -0.00032 0.00048 -0.00019 1.90827 A27 1.88336 -0.00003 -0.00287 -0.00154 -0.00428 1.87908 A28 1.85459 -0.00008 -0.00020 -0.00017 -0.00035 1.85424 A29 2.03961 0.00035 -0.01736 -0.00082 -0.00846 2.03115 A30 1.93770 -0.00027 0.00820 -0.00118 0.00436 1.94205 A31 1.93397 0.00004 -0.00282 0.00047 -0.00407 1.92990 A32 1.79332 -0.00011 -0.00121 -0.00141 -0.00574 1.78758 A33 1.84226 -0.00014 0.01510 0.00202 0.01404 1.85630 A34 1.90827 0.00012 -0.00116 0.00104 0.00050 1.90878 D1 -0.00482 0.00002 0.00034 0.00124 0.00159 -0.00323 D2 3.13267 0.00007 0.00164 0.00082 0.00240 3.13507 D3 3.13993 0.00001 -0.00086 0.00244 0.00162 3.14155 D4 -0.00576 0.00006 0.00045 0.00201 0.00242 -0.00334 D5 -0.00334 -0.00004 -0.00163 -0.00017 -0.00175 -0.00510 D6 -3.13985 -0.00001 -0.00315 0.00182 -0.00134 -3.14119 D7 3.13508 -0.00003 -0.00044 -0.00137 -0.00177 3.13331 D8 -0.00142 0.00000 -0.00196 0.00063 -0.00136 -0.00278 D9 0.00767 0.00004 0.00213 -0.00122 0.00083 0.00849 D10 -3.13088 0.00009 0.00907 -0.00094 0.00797 -3.12291 D11 -3.12982 -0.00001 0.00083 -0.00080 0.00002 -3.12980 D12 0.01482 0.00005 0.00777 -0.00052 0.00716 0.02198 D13 -0.00238 -0.00009 -0.00328 0.00014 -0.00305 -0.00543 D14 3.12502 0.00012 -0.00794 -0.00367 -0.01116 3.11386 D15 3.13609 -0.00014 -0.01062 -0.00015 -0.01044 3.12565 D16 -0.01970 0.00006 -0.01527 -0.00396 -0.01854 -0.03824 D17 -2.50465 -0.00009 -0.04227 -0.01209 -0.05355 -2.55820 D18 -0.36888 -0.00019 -0.03759 -0.01007 -0.04758 -0.41645 D19 1.69218 -0.00007 -0.04082 -0.01096 -0.05176 1.64042 D20 0.64006 -0.00004 -0.03503 -0.01180 -0.04622 0.59384 D21 2.77583 -0.00013 -0.03035 -0.00978 -0.04024 2.73559 D22 -1.44630 -0.00001 -0.03358 -0.01067 -0.04443 -1.49073 D23 -0.00576 0.00007 0.00203 0.00093 0.00293 -0.00283 D24 3.13179 0.00009 0.00344 -0.00055 0.00294 3.13473 D25 -3.13409 -0.00012 0.00622 0.00447 0.01040 -3.12369 D26 0.00346 -0.00010 0.00763 0.00300 0.01041 0.01387 D27 -0.15635 -0.00016 0.10196 0.02158 0.12380 -0.03255 D28 1.89206 -0.00026 0.09461 0.01824 0.11373 2.00579 D29 -2.26701 -0.00027 0.09694 0.01908 0.11455 -2.15246 D30 2.97136 0.00005 0.09750 0.01785 0.11594 3.08729 D31 -1.26342 -0.00006 0.09015 0.01451 0.10587 -1.15755 D32 0.86070 -0.00006 0.09248 0.01536 0.10668 0.96738 D33 0.00866 -0.00001 0.00043 -0.00091 -0.00052 0.00815 D34 -3.13801 -0.00004 0.00197 -0.00291 -0.00093 -3.13894 D35 -3.12890 -0.00003 -0.00097 0.00056 -0.00053 -3.12943 D36 0.00761 -0.00006 0.00056 -0.00144 -0.00094 0.00667 D37 -1.07427 0.00057 0.08071 0.00661 0.08722 -0.98705 D38 0.88515 0.00064 0.07436 0.00810 0.08456 0.96971 D39 -0.95524 -0.00034 0.01098 0.00914 0.01816 -0.93708 D40 -3.11634 -0.00037 0.00669 0.00757 0.01325 -3.10309 D41 1.15673 -0.00023 0.00867 0.00835 0.01606 1.17279 D42 1.05259 0.00007 0.00226 0.00878 0.01052 1.06310 D43 -1.10852 0.00003 -0.00204 0.00721 0.00561 -1.10291 D44 -3.11864 0.00017 -0.00005 0.00799 0.00842 -3.11022 D45 -0.40183 -0.00059 -0.13042 -0.02255 -0.15453 -0.55636 D46 -2.52754 -0.00038 -0.13002 -0.01954 -0.15100 -2.67854 D47 1.75651 -0.00041 -0.13381 -0.02088 -0.15445 1.60206 Item Value Threshold Converged? Maximum Force 0.003530 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.207275 0.001800 NO RMS Displacement 0.049388 0.001200 NO Predicted change in Energy=-1.634976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.688483 -1.083408 0.004825 2 6 0 1.449680 -1.429034 0.543039 3 6 0 0.399060 -0.494398 0.584890 4 6 0 0.603171 0.797435 0.067660 5 6 0 1.855011 1.133275 -0.475631 6 6 0 2.893756 0.203199 -0.503831 7 1 0 3.493833 -1.815621 -0.021885 8 1 0 1.294035 -2.433967 0.931897 9 1 0 2.017620 2.130429 -0.883821 10 1 0 3.859140 0.476766 -0.925115 11 16 0 -2.306185 -0.091779 0.357030 12 8 0 -1.748701 1.492141 0.520960 13 8 0 -2.297645 -0.506458 -1.044296 14 6 0 -0.897752 -0.900142 1.190147 15 1 0 -1.037406 -1.997005 1.164240 16 1 0 -0.927278 -0.608919 2.259786 17 6 0 -0.459229 1.863295 0.029657 18 1 0 -0.192522 2.721904 0.683015 19 1 0 -0.612657 2.225191 -1.010469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394190 0.000000 3 C 2.434105 1.406804 0.000000 4 C 2.808922 2.428934 1.406420 0.000000 5 C 2.416443 2.787007 2.427718 1.405367 0.000000 6 C 1.398651 2.417742 2.809886 2.434439 1.394570 7 H 1.088778 2.155726 3.419273 3.897692 3.404058 8 H 2.151269 1.088727 2.164099 3.415575 3.875699 9 H 3.401250 3.876630 3.415635 2.163991 1.089669 10 H 2.160872 3.404856 3.898131 3.419029 2.156286 11 S 5.104321 3.991162 2.744517 3.055944 4.416971 12 O 5.156399 4.331672 2.926312 2.493873 3.756158 13 O 5.127866 4.172915 3.150653 3.369172 4.500740 14 C 3.781489 2.491768 1.487510 2.528737 3.806219 15 H 4.007637 2.625658 2.157988 3.420946 4.566608 16 H 4.287624 3.044624 2.139525 3.020849 4.273041 17 C 4.311817 3.840172 2.569758 1.505389 2.478699 18 H 4.820844 4.466174 3.271727 2.171491 2.838767 19 H 4.782800 4.474369 3.311330 2.163120 2.750949 6 7 8 9 10 6 C 0.000000 7 H 2.160556 0.000000 8 H 3.402215 2.476119 0.000000 9 H 2.150865 4.300401 4.965292 0.000000 10 H 1.088249 2.490846 4.301235 2.475378 0.000000 11 S 5.278966 6.062625 4.333348 5.017291 6.322845 12 O 4.925847 6.222551 4.984118 4.070135 5.879625 13 O 5.267481 6.024986 4.529988 5.059688 6.235939 14 C 4.296796 4.646843 2.687609 4.688827 5.385000 15 H 4.803893 4.687422 2.383388 5.528422 5.870359 16 H 4.785125 5.119412 3.166752 5.104775 5.850821 17 C 3.779290 5.400350 4.728047 2.653410 4.634906 18 H 4.156632 5.888569 5.371667 2.773004 4.903335 19 H 4.079223 5.845402 5.395926 2.635029 4.802212 11 12 13 14 15 11 S 0.000000 12 O 1.687146 0.000000 13 O 1.461419 2.597260 0.000000 14 C 1.825163 2.625822 2.665975 0.000000 15 H 2.427195 3.618548 2.947467 1.106021 0.000000 16 H 2.406097 2.848281 3.578458 1.108968 1.771760 17 C 2.709379 1.428941 3.185730 3.029129 4.064909 18 H 3.534212 1.990044 4.223443 3.724748 4.818040 19 H 3.179063 2.042850 3.209710 3.832975 4.768303 16 17 18 19 16 H 0.000000 17 C 3.362201 0.000000 18 H 3.757720 1.111404 0.000000 19 H 4.338864 1.111922 1.814146 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 2.907110 -0.881956 -0.150432 2 6 0 1.674413 -1.439635 0.186046 3 6 0 0.537795 -0.626103 0.345301 4 6 0 0.649965 0.762422 0.151822 5 6 0 1.896895 1.312820 -0.190647 6 6 0 3.020366 0.499607 -0.336666 7 1 0 3.779550 -1.522103 -0.270845 8 1 0 1.591171 -2.516409 0.323727 9 1 0 1.989097 2.387084 -0.348232 10 1 0 3.980707 0.938727 -0.599734 11 16 0 -2.172424 -0.396441 -0.021224 12 8 0 -1.783130 1.145217 0.542870 13 8 0 -2.030160 -0.472872 -1.473692 14 6 0 -0.751166 -1.262194 0.728255 15 1 0 -0.781914 -2.330658 0.444139 16 1 0 -0.880155 -1.230203 1.829231 17 6 0 -0.505722 1.720768 0.262081 18 1 0 -0.367659 2.422771 1.112581 19 1 0 -0.623628 2.300716 -0.679264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0703133 0.7556335 0.6319506 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 343.5309467052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009045 -0.002014 -0.000157 Ang= -1.06 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) = -0.777823148987E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 -0.000112231 -0.000659795 0.000285934 2 6 0.000328882 -0.000166154 0.000074361 3 6 0.000371777 0.000730052 -0.000299494 4 6 -0.001068399 -0.000348372 0.000139115 5 6 0.000286205 -0.000000443 -0.000089120 6 6 -0.000049539 0.000819447 -0.000211039 7 1 0.000066842 -0.000019032 -0.000028201 8 1 -0.000045246 -0.000003030 0.000065809 9 1 -0.000019905 0.000100664 0.000010330 10 1 0.000065289 -0.000009388 -0.000033300 11 16 0.000723931 0.002321554 -0.000461428 12 8 0.000439365 -0.001948573 0.000612660 13 8 0.000056417 -0.000168593 0.000000158 14 6 -0.000397115 0.000341055 0.000180290 15 1 -0.000162277 -0.000028272 -0.000059544 16 1 0.000008683 -0.000101657 0.000074790 17 6 -0.000470963 -0.000760626 -0.000403712 18 1 -0.000012845 0.000025227 0.000079330 19 1 -0.000008872 -0.000124064 0.000063060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002321554 RMS 0.000520073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002192446 RMS 0.000303893 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 13 14 15 DE= -2.28D-04 DEPred=-1.63D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 2.5227D+00 1.2706D+00 Trust test= 1.39D+00 RLast= 4.24D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.01154 0.01297 0.01481 0.01614 Eigenvalues --- 0.01780 0.01789 0.02008 0.02058 0.02174 Eigenvalues --- 0.02378 0.04640 0.05127 0.05897 0.07189 Eigenvalues --- 0.08100 0.09502 0.10881 0.11378 0.12454 Eigenvalues --- 0.14376 0.15946 0.16000 0.16002 0.16021 Eigenvalues --- 0.20427 0.21912 0.22000 0.22312 0.22930 Eigenvalues --- 0.24475 0.25070 0.29012 0.33541 0.34788 Eigenvalues --- 0.34829 0.34885 0.35105 0.35498 0.35582 Eigenvalues --- 0.35891 0.35947 0.36953 0.38085 0.38827 Eigenvalues --- 0.43225 0.43582 0.51667 0.54650 0.67061 Eigenvalues --- 1.06925 Eigenvalue 1 is 4.17D-05 Eigenvector: D47 D45 D46 D27 D29 1 -0.35633 -0.35363 -0.34767 0.29958 0.28064 D28 D30 D32 D31 D37 1 0.27823 0.27444 0.25549 0.25308 0.18426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.49567942D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.00336 0.46126 0.53538 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08965612 RMS(Int)= 0.04557164 Iteration 2 RMS(Cart)= 0.05247174 RMS(Int)= 0.00465079 Iteration 3 RMS(Cart)= 0.00286126 RMS(Int)= 0.00395356 Iteration 4 RMS(Cart)= 0.00001056 RMS(Int)= 0.00395355 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00395355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63464 0.00006 0.00032 -0.00161 -0.00027 2.63437 R2 2.64307 0.00075 0.00284 -0.00011 0.00429 2.64736 R3 2.05749 0.00006 0.00018 -0.00070 -0.00052 2.05697 R4 2.65847 0.00035 0.00032 0.00304 0.00284 2.66132 R5 2.05740 0.00003 0.00000 0.00032 0.00032 2.05771 R6 2.65775 -0.00075 -0.00156 -0.00545 -0.00837 2.64938 R7 2.81099 0.00032 0.00231 0.00646 0.01242 2.82340 R8 2.65576 0.00023 0.00066 0.00097 0.00060 2.65636 R9 2.84477 -0.00081 -0.00203 0.00001 -0.00536 2.83941 R10 2.63536 -0.00014 -0.00008 -0.00252 -0.00208 2.63328 R11 2.05918 0.00009 0.00001 0.00026 0.00027 2.05945 R12 2.05649 0.00007 0.00026 -0.00062 -0.00035 2.05614 R13 3.18824 -0.00219 -0.01012 0.01422 0.00357 3.19181 R14 2.76168 0.00005 0.00034 0.00222 0.00256 2.76425 R15 3.44906 -0.00017 0.00201 -0.00579 -0.00083 3.44823 R16 2.70031 -0.00092 -0.00346 -0.00739 -0.01453 2.68578 R17 2.09008 0.00005 -0.00119 0.00275 0.00157 2.09165 R18 2.09565 0.00005 -0.00071 0.00409 0.00337 2.09902 R19 2.10025 0.00006 0.00107 -0.00090 0.00017 2.10042 R20 2.10123 -0.00010 -0.00022 0.00212 0.00190 2.10313 A1 2.09306 -0.00011 0.00011 -0.00089 -0.00005 2.09302 A2 2.09439 0.00010 0.00029 0.00084 0.00076 2.09515 A3 2.09573 0.00001 -0.00040 0.00005 -0.00071 2.09501 A4 2.10640 -0.00010 -0.00092 0.00286 0.00053 2.10693 A5 2.08717 0.00011 0.00112 -0.00170 0.00013 2.08730 A6 2.08960 -0.00001 -0.00021 -0.00115 -0.00065 2.08895 A7 2.08394 0.00014 0.00057 -0.00380 -0.00339 2.08054 A8 2.07368 0.00032 0.00479 -0.01428 -0.00363 2.07005 A9 2.12552 -0.00045 -0.00537 0.01790 0.00669 2.13221 A10 2.08397 0.00018 0.00142 0.00207 0.00651 2.09048 A11 2.16181 0.00002 -0.00336 0.00715 -0.00917 2.15264 A12 2.03720 -0.00020 0.00208 -0.00981 0.00201 2.03921 A13 2.10822 -0.00003 -0.00134 0.00117 -0.00259 2.10563 A14 2.09027 -0.00003 0.00057 -0.00122 0.00056 2.09083 A15 2.08469 0.00006 0.00078 0.00005 0.00203 2.08673 A16 2.09074 -0.00008 0.00014 -0.00144 -0.00108 2.08966 A17 2.09697 0.00001 -0.00038 0.00046 -0.00003 2.09694 A18 2.09547 0.00006 0.00024 0.00097 0.00110 2.09657 A19 1.93652 0.00024 0.01192 -0.02269 -0.00893 1.92759 A20 1.68753 -0.00007 -0.01379 -0.01731 -0.04084 1.64668 A21 1.88337 0.00002 -0.00192 0.00901 0.00511 1.88848 A22 2.10438 0.00006 -0.00243 -0.06805 -0.08938 2.01500 A23 1.94573 -0.00011 -0.00821 0.03416 0.02288 1.96860 A24 1.95094 0.00006 0.00281 -0.00579 -0.00174 1.94921 A25 1.92202 0.00011 0.00116 -0.01335 -0.01184 1.91018 A26 1.90827 -0.00001 0.00277 -0.00287 0.00146 1.90973 A27 1.87908 -0.00002 0.00205 -0.01372 -0.01145 1.86762 A28 1.85424 -0.00004 -0.00019 -0.00054 -0.00109 1.85315 A29 2.03115 0.00025 -0.00593 -0.02662 -0.05294 1.97821 A30 1.94205 -0.00020 0.00119 0.01362 0.02071 1.96276 A31 1.92990 0.00007 0.00154 -0.01111 -0.00614 1.92376 A32 1.78758 -0.00008 0.00274 -0.01497 -0.00525 1.78233 A33 1.85630 -0.00011 0.00248 0.03867 0.04701 1.90331 A34 1.90878 0.00007 -0.00192 0.00232 -0.00083 1.90794 D1 -0.00323 0.00000 -0.00100 0.00508 0.00403 0.00080 D2 3.13507 0.00003 -0.00060 0.00710 0.00672 -3.14139 D3 3.14155 -0.00001 -0.00162 0.00530 0.00355 -3.13808 D4 -0.00334 0.00002 -0.00121 0.00732 0.00624 0.00291 D5 -0.00510 -0.00001 0.00104 -0.00593 -0.00506 -0.01016 D6 -3.14119 -0.00001 0.00006 -0.00445 -0.00437 3.13762 D7 3.13331 0.00000 0.00165 -0.00614 -0.00458 3.12873 D8 -0.00278 0.00000 0.00068 -0.00467 -0.00389 -0.00668 D9 0.00849 0.00002 -0.00030 0.00291 0.00293 0.01143 D10 -3.12291 0.00002 -0.00133 0.02261 0.02184 -3.10107 D11 -3.12980 -0.00001 -0.00070 0.00088 0.00024 -3.12956 D12 0.02198 -0.00001 -0.00174 0.02059 0.01914 0.04113 D13 -0.00543 -0.00003 0.00154 -0.00994 -0.00883 -0.01426 D14 3.11386 0.00005 0.01153 -0.04327 -0.03240 3.08146 D15 3.12565 -0.00003 0.00266 -0.03045 -0.02850 3.09715 D16 -0.03824 0.00005 0.01265 -0.06378 -0.05207 -0.09031 D17 -2.55820 -0.00013 0.01683 -0.16226 -0.14716 -2.70535 D18 -0.41645 -0.00018 0.01650 -0.14532 -0.12955 -0.54600 D19 1.64042 -0.00012 0.01877 -0.15824 -0.13952 1.50090 D20 0.59384 -0.00014 0.01574 -0.14193 -0.12760 0.46624 D21 2.73559 -0.00018 0.01541 -0.12499 -0.10999 2.62559 D22 -1.49073 -0.00012 0.01768 -0.13791 -0.11996 -1.61069 D23 -0.00283 0.00003 -0.00152 0.00920 0.00789 0.00506 D24 3.13473 0.00005 -0.00029 0.00865 0.00831 -3.14015 D25 -3.12369 -0.00005 -0.01077 0.03998 0.03011 -3.09358 D26 0.01387 -0.00003 -0.00953 0.03943 0.03052 0.04439 D27 -0.03255 -0.00001 -0.02584 0.36091 0.33323 0.30068 D28 2.00579 -0.00010 -0.02541 0.33326 0.30558 2.31137 D29 -2.15246 -0.00010 -0.02598 0.33784 0.31445 -1.83801 D30 3.08729 0.00007 -0.01611 0.32853 0.31036 -2.88553 D31 -1.15755 -0.00002 -0.01568 0.30089 0.28271 -0.87485 D32 0.96738 -0.00002 -0.01625 0.30547 0.29158 1.25896 D33 0.00815 0.00000 0.00022 -0.00123 -0.00090 0.00725 D34 -3.13894 -0.00001 0.00120 -0.00271 -0.00159 -3.14053 D35 -3.12943 -0.00003 -0.00101 -0.00068 -0.00131 -3.13073 D36 0.00667 -0.00003 -0.00003 -0.00216 -0.00200 0.00467 D37 -0.98705 0.00033 0.02613 0.20809 0.23195 -0.75510 D38 0.96971 0.00039 0.02082 0.20369 0.21711 1.18682 D39 -0.93708 -0.00022 -0.02797 0.07914 0.05358 -0.88349 D40 -3.10309 -0.00021 -0.02788 0.06499 0.03858 -3.06451 D41 1.17279 -0.00015 -0.03019 0.07447 0.04522 1.21800 D42 1.06310 0.00002 -0.02108 0.04989 0.02889 1.09199 D43 -1.10291 0.00003 -0.02099 0.03575 0.01389 -1.08902 D44 -3.11022 0.00008 -0.02330 0.04522 0.02052 -3.08969 D45 -0.55636 -0.00041 0.00313 -0.41827 -0.40992 -0.96628 D46 -2.67854 -0.00024 0.00292 -0.40956 -0.40332 -3.08185 D47 1.60206 -0.00024 0.00292 -0.42039 -0.41835 1.18371 Item Value Threshold Converged? Maximum Force 0.002192 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.604283 0.001800 NO RMS Displacement 0.135365 0.001200 NO Predicted change in Energy=-4.178640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713725 -1.069385 0.039749 2 6 0 1.462716 -1.433678 0.535368 3 6 0 0.399540 -0.510289 0.553950 4 6 0 0.607670 0.782789 0.053742 5 6 0 1.872595 1.144567 -0.441267 6 6 0 2.922277 0.228101 -0.445659 7 1 0 3.526864 -1.792912 0.027566 8 1 0 1.306580 -2.443542 0.911517 9 1 0 2.035109 2.150051 -0.828928 10 1 0 3.898239 0.517463 -0.829908 11 16 0 -2.320835 0.007700 0.480051 12 8 0 -1.613445 1.515595 0.760569 13 8 0 -2.411375 -0.254937 -0.956103 14 6 0 -0.906059 -0.934427 1.143694 15 1 0 -1.086153 -2.017320 1.002165 16 1 0 -0.888676 -0.764441 2.241226 17 6 0 -0.478737 1.816461 -0.040604 18 1 0 -0.162767 2.802611 0.363242 19 1 0 -0.802854 1.938498 -1.098275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394048 0.000000 3 C 2.435660 1.408309 0.000000 4 C 2.804677 2.424003 1.401990 0.000000 5 C 2.416704 2.787321 2.428764 1.405686 0.000000 6 C 1.400923 2.419554 2.812230 2.431972 1.393471 7 H 1.088501 2.155834 3.420871 3.893150 3.403703 8 H 2.151358 1.088895 2.165189 3.410787 3.876200 9 H 3.402924 3.877119 3.415384 2.164739 1.089813 10 H 2.162745 3.406274 3.900286 3.417467 2.155815 11 S 5.167279 4.049184 2.770238 3.059190 4.441413 12 O 5.091768 4.267516 2.863391 2.443351 3.706015 13 O 5.284098 4.315378 3.201048 3.348327 4.536085 14 C 3.786785 2.496078 1.494082 2.535390 3.815132 15 H 4.032852 2.656175 2.163174 3.407220 4.564560 16 H 4.232822 2.981085 2.137988 3.068885 4.297057 17 C 4.304227 3.829410 2.557074 1.502550 2.478050 18 H 4.834378 4.540701 3.365689 2.183814 2.745732 19 H 4.765374 4.378717 3.189382 2.156939 2.867057 6 7 8 9 10 6 C 0.000000 7 H 2.161935 0.000000 8 H 3.404421 2.476762 0.000000 9 H 2.151245 4.301846 4.965985 0.000000 10 H 1.088063 2.492190 4.303116 2.477217 0.000000 11 S 5.328766 6.135351 4.399193 5.027658 6.375950 12 O 4.866765 6.156809 4.921799 4.030011 5.822762 13 O 5.379751 6.212540 4.701190 5.056813 6.357968 14 C 4.305075 4.651188 2.688328 4.696351 5.392993 15 H 4.817221 4.720183 2.432088 5.519254 5.884367 16 H 4.767374 5.045298 3.067027 5.144767 5.830069 17 C 3.775427 5.392314 4.716091 2.655590 4.633391 18 H 4.098771 5.902956 5.475556 2.584137 4.810123 19 H 4.150659 5.825581 5.262248 2.858555 4.918500 11 12 13 14 15 11 S 0.000000 12 O 1.689035 0.000000 13 O 1.462776 2.591995 0.000000 14 C 1.824724 2.578718 2.671484 0.000000 15 H 2.428528 3.580209 2.949071 1.106852 0.000000 16 H 2.397712 2.813575 3.577865 1.110754 1.773126 17 C 2.633633 1.421254 2.977233 3.025317 4.019228 18 H 3.533048 1.979582 4.018147 3.889349 4.948999 19 H 2.919479 2.071522 2.723731 3.645651 4.487828 16 17 18 19 16 H 0.000000 17 C 3.469272 0.000000 18 H 4.096050 1.111495 0.000000 19 H 4.297152 1.112930 1.814507 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 2.947473 -0.850498 -0.141926 2 6 0 1.711796 -1.443174 0.113429 3 6 0 0.551468 -0.656959 0.250682 4 6 0 0.648101 0.734977 0.113742 5 6 0 1.897802 1.326345 -0.140200 6 6 0 3.042868 0.541878 -0.263474 7 1 0 3.836745 -1.468972 -0.249267 8 1 0 1.643803 -2.525902 0.207085 9 1 0 1.973510 2.408426 -0.245364 10 1 0 4.006090 1.008590 -0.459085 11 16 0 -2.196329 -0.387466 0.024407 12 8 0 -1.690658 1.054076 0.744887 13 8 0 -2.144110 -0.275913 -1.433173 14 6 0 -0.738727 -1.336550 0.576000 15 1 0 -0.781787 -2.357467 0.150565 16 1 0 -0.826416 -1.456061 1.676819 17 6 0 -0.539104 1.654392 0.167387 18 1 0 -0.370788 2.526657 0.835402 19 1 0 -0.791804 2.016421 -0.854225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1518101 0.7451165 0.6261214 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 344.0397405763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 -0.025145 -0.005573 -0.000729 Ang= -2.95 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) = -0.773417539051E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-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 -0.000522742 0.000549776 -0.000161574 2 6 0.000057310 -0.000163430 0.000417588 3 6 -0.001984370 -0.003235120 0.002178339 4 6 0.002905666 0.001932929 -0.002144178 5 6 0.000760248 -0.000378415 -0.000178641 6 6 0.000058356 -0.000807810 0.000086979 7 1 0.000087120 0.000026521 0.000056619 8 1 -0.000037527 0.000153422 -0.000026487 9 1 -0.000086116 -0.000101222 0.000052756 10 1 0.000107148 -0.000104757 0.000054779 11 16 -0.000894396 -0.004470999 0.004133488 12 8 -0.005528539 0.003348148 -0.001492946 13 8 -0.000034003 0.000746842 -0.001173117 14 6 0.001254312 -0.001867842 -0.000846937 15 1 0.000438145 0.000517746 -0.000438194 16 1 0.000253085 -0.000266443 -0.000319712 17 6 0.003026077 0.003903129 -0.000130339 18 1 0.000658579 -0.000122042 -0.000396481 19 1 -0.000518353 0.000339566 0.000328057 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528539 RMS 0.001644876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005361131 RMS 0.001077722 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 14 16 15 DE= 4.41D-04 DEPred=-4.18D-04 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.14D+00 DXMaxT set to 7.50D-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 -0.58628. Iteration 1 RMS(Cart)= 0.07558190 RMS(Int)= 0.00725686 Iteration 2 RMS(Cart)= 0.00867614 RMS(Int)= 0.00109439 Iteration 3 RMS(Cart)= 0.00007215 RMS(Int)= 0.00109223 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00109223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63437 -0.00042 0.00016 0.00000 -0.00012 2.63425 R2 2.64736 -0.00051 -0.00252 0.00000 -0.00294 2.64442 R3 2.05697 0.00005 0.00031 0.00000 0.00031 2.05728 R4 2.66132 -0.00040 -0.00167 0.00000 -0.00152 2.65979 R5 2.05771 -0.00015 -0.00019 0.00000 -0.00019 2.05753 R6 2.64938 0.00436 0.00491 0.00000 0.00528 2.65466 R7 2.82340 -0.00131 -0.00728 0.00000 -0.00821 2.81519 R8 2.65636 0.00061 -0.00035 0.00000 -0.00008 2.65628 R9 2.83941 0.00386 0.00315 0.00000 0.00400 2.84341 R10 2.63328 0.00043 0.00122 0.00000 0.00107 2.63435 R11 2.05945 -0.00012 -0.00016 0.00000 -0.00016 2.05929 R12 2.05614 0.00005 0.00021 0.00000 0.00021 2.05635 R13 3.19181 0.00387 -0.00209 0.00000 -0.00200 3.18981 R14 2.76425 0.00102 -0.00150 0.00000 -0.00150 2.76274 R15 3.44823 0.00069 0.00049 0.00000 -0.00025 3.44798 R16 2.68578 0.00536 0.00852 0.00000 0.00947 2.69525 R17 2.09165 -0.00052 -0.00092 0.00000 -0.00092 2.09073 R18 2.09902 -0.00035 -0.00198 0.00000 -0.00198 2.09704 R19 2.10042 -0.00007 -0.00010 0.00000 -0.00010 2.10032 R20 2.10313 -0.00012 -0.00112 0.00000 -0.00112 2.10202 A1 2.09302 0.00056 0.00003 0.00000 -0.00016 2.09285 A2 2.09515 -0.00023 -0.00045 0.00000 -0.00035 2.09480 A3 2.09501 -0.00033 0.00042 0.00000 0.00051 2.09553 A4 2.10693 0.00016 -0.00031 0.00000 0.00008 2.10701 A5 2.08730 -0.00001 -0.00007 0.00000 -0.00027 2.08703 A6 2.08895 -0.00015 0.00038 0.00000 0.00019 2.08914 A7 2.08054 -0.00015 0.00199 0.00000 0.00201 2.08256 A8 2.07005 -0.00153 0.00213 0.00000 0.00052 2.07057 A9 2.13221 0.00168 -0.00392 0.00000 -0.00230 2.12991 A10 2.09048 -0.00105 -0.00381 0.00000 -0.00461 2.08587 A11 2.15264 -0.00065 0.00538 0.00000 0.00885 2.16149 A12 2.03921 0.00169 -0.00118 0.00000 -0.00379 2.03542 A13 2.10563 0.00007 0.00152 0.00000 0.00216 2.10779 A14 2.09083 -0.00011 -0.00033 0.00000 -0.00065 2.09017 A15 2.08673 0.00004 -0.00119 0.00000 -0.00151 2.08521 A16 2.08966 0.00041 0.00063 0.00000 0.00057 2.09023 A17 2.09694 -0.00035 0.00002 0.00000 0.00005 2.09699 A18 2.09657 -0.00006 -0.00065 0.00000 -0.00062 2.09595 A19 1.92759 -0.00149 0.00524 0.00000 0.00477 1.93236 A20 1.64668 0.00136 0.02394 0.00000 0.02673 1.67342 A21 1.88848 -0.00035 -0.00299 0.00000 -0.00261 1.88587 A22 2.01500 0.00032 0.05240 0.00000 0.05799 2.07299 A23 1.96860 0.00040 -0.01341 0.00000 -0.01260 1.95601 A24 1.94921 -0.00034 0.00102 0.00000 0.00066 1.94987 A25 1.91018 -0.00040 0.00694 0.00000 0.00688 1.91705 A26 1.90973 0.00021 -0.00086 0.00000 -0.00134 1.90839 A27 1.86762 -0.00004 0.00672 0.00000 0.00673 1.87435 A28 1.85315 0.00017 0.00064 0.00000 0.00073 1.85388 A29 1.97821 -0.00086 0.03104 0.00000 0.03666 2.01487 A30 1.96276 0.00045 -0.01214 0.00000 -0.01360 1.94916 A31 1.92376 0.00001 0.00360 0.00000 0.00246 1.92622 A32 1.78233 0.00100 0.00308 0.00000 0.00122 1.78355 A33 1.90331 -0.00035 -0.02756 0.00000 -0.02923 1.87408 A34 1.90794 -0.00020 0.00049 0.00000 0.00087 1.90881 D1 0.00080 -0.00002 -0.00236 0.00000 -0.00234 -0.00154 D2 -3.14139 -0.00004 -0.00394 0.00000 -0.00400 3.13779 D3 -3.13808 -0.00004 -0.00208 0.00000 -0.00204 -3.14012 D4 0.00291 -0.00006 -0.00366 0.00000 -0.00370 -0.00079 D5 -0.01016 0.00002 0.00297 0.00000 0.00302 -0.00714 D6 3.13762 -0.00001 0.00256 0.00000 0.00255 3.14017 D7 3.12873 0.00004 0.00269 0.00000 0.00272 3.13145 D8 -0.00668 0.00001 0.00228 0.00000 0.00225 -0.00443 D9 0.01143 -0.00003 -0.00172 0.00000 -0.00183 0.00960 D10 -3.10107 -0.00011 -0.01280 0.00000 -0.01297 -3.11404 D11 -3.12956 -0.00001 -0.00014 0.00000 -0.00016 -3.12973 D12 0.04113 -0.00010 -0.01122 0.00000 -0.01130 0.02982 D13 -0.01426 0.00007 0.00518 0.00000 0.00530 -0.00896 D14 3.08146 -0.00006 0.01899 0.00000 0.01925 3.10071 D15 3.09715 0.00010 0.01671 0.00000 0.01689 3.11404 D16 -0.09031 -0.00003 0.03053 0.00000 0.03083 -0.05948 D17 -2.70535 -0.00038 0.08628 0.00000 0.08686 -2.61850 D18 -0.54600 -0.00006 0.07595 0.00000 0.07617 -0.46984 D19 1.50090 -0.00031 0.08180 0.00000 0.08183 1.58273 D20 0.46624 -0.00043 0.07481 0.00000 0.07532 0.54156 D21 2.62559 -0.00011 0.06449 0.00000 0.06463 2.69022 D22 -1.61069 -0.00036 0.07033 0.00000 0.07030 -1.54039 D23 0.00506 -0.00006 -0.00463 0.00000 -0.00468 0.00038 D24 -3.14015 -0.00007 -0.00487 0.00000 -0.00484 3.13820 D25 -3.09358 0.00012 -0.01765 0.00000 -0.01797 -3.11155 D26 0.04439 0.00012 -0.01790 0.00000 -0.01812 0.02627 D27 0.30068 -0.00051 -0.19536 0.00000 -0.19511 0.10558 D28 2.31137 0.00050 -0.17915 0.00000 -0.17855 2.13282 D29 -1.83801 0.00056 -0.18436 0.00000 -0.18508 -2.02309 D30 -2.88553 -0.00071 -0.18196 0.00000 -0.18156 -3.06710 D31 -0.87485 0.00030 -0.16574 0.00000 -0.16501 -1.03986 D32 1.25896 0.00036 -0.17095 0.00000 -0.17154 1.08742 D33 0.00725 0.00001 0.00053 0.00000 0.00048 0.00773 D34 -3.14053 0.00004 0.00093 0.00000 0.00095 -3.13957 D35 -3.13073 0.00001 0.00077 0.00000 0.00064 -3.13010 D36 0.00467 0.00005 0.00117 0.00000 0.00111 0.00578 D37 -0.75510 -0.00149 -0.13599 0.00000 -0.13551 -0.89061 D38 1.18682 -0.00163 -0.12729 0.00000 -0.12546 1.06136 D39 -0.88349 0.00092 -0.03141 0.00000 -0.03214 -0.91563 D40 -3.06451 0.00092 -0.02262 0.00000 -0.02301 -3.08752 D41 1.21800 0.00064 -0.02651 0.00000 -0.02676 1.19124 D42 1.09199 -0.00023 -0.01694 0.00000 -0.01702 1.07497 D43 -1.08902 -0.00023 -0.00814 0.00000 -0.00789 -1.09692 D44 -3.08969 -0.00051 -0.01203 0.00000 -0.01165 -3.10134 D45 -0.96628 0.00211 0.24033 0.00000 0.23930 -0.72698 D46 -3.08185 0.00138 0.23646 0.00000 0.23572 -2.84614 D47 1.18371 0.00126 0.24527 0.00000 0.24569 1.42940 Item Value Threshold Converged? Maximum Force 0.005361 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.361169 0.001800 NO RMS Displacement 0.080097 0.001200 NO Predicted change in Energy=-4.402519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698686 -1.077969 0.019366 2 6 0 1.454747 -1.431112 0.540042 3 6 0 0.398617 -0.501279 0.572651 4 6 0 0.604159 0.791415 0.062637 5 6 0 1.862004 1.137356 -0.460796 6 6 0 2.905352 0.213009 -0.479529 7 1 0 3.507235 -1.806668 -0.001519 8 1 0 1.298878 -2.438154 0.923513 9 1 0 2.024952 2.138004 -0.860371 10 1 0 3.875233 0.493214 -0.885648 11 16 0 -2.315035 -0.053679 0.408543 12 8 0 -1.702403 1.504583 0.622462 13 8 0 -2.348965 -0.405810 -1.009991 14 6 0 -0.900412 -0.917084 1.171769 15 1 0 -1.054550 -2.010106 1.097016 16 1 0 -0.909889 -0.676083 2.254948 17 6 0 -0.465769 1.847524 0.000084 18 1 0 -0.170433 2.764505 0.554364 19 1 0 -0.687994 2.111239 -1.057446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393986 0.000000 3 C 2.434957 1.407502 0.000000 4 C 2.807760 2.427147 1.404785 0.000000 5 C 2.416249 2.786497 2.427888 1.405643 0.000000 6 C 1.399368 2.418038 2.810873 2.433924 1.394039 7 H 1.088664 2.155698 3.420119 3.896409 3.403674 8 H 2.151057 1.088797 2.164499 3.413775 3.875267 9 H 3.401520 3.876193 3.415309 2.164231 1.089728 10 H 2.161464 3.405051 3.899040 3.418786 2.156041 11 S 5.132059 4.015703 2.755211 3.058681 4.429670 12 O 5.138374 4.311925 2.905211 2.478355 3.743434 13 O 5.195205 4.233447 3.172236 3.362265 4.518323 14 C 3.782516 2.492003 1.489735 2.532366 3.810109 15 H 4.014597 2.634773 2.159447 3.416105 4.565039 16 H 4.263936 3.017031 2.138426 3.041730 4.283365 17 C 4.309601 3.837889 2.567465 1.504668 2.476949 18 H 4.825212 4.499401 3.315041 2.175976 2.794452 19 H 4.774953 4.437517 3.265454 2.160135 2.794088 6 7 8 9 10 6 C 0.000000 7 H 2.160983 0.000000 8 H 3.402638 2.476145 0.000000 9 H 2.150756 4.300607 4.964941 0.000000 10 H 1.088172 2.491297 4.301579 2.475786 0.000000 11 S 5.302097 6.094255 4.360193 5.024849 6.347712 12 O 4.910596 6.204358 4.964221 4.061181 5.865773 13 O 5.317158 6.105284 4.601698 5.062067 6.290020 14 C 4.299736 4.647076 2.685547 4.692644 5.387828 15 H 4.807136 4.696600 2.398323 5.524628 5.873698 16 H 4.777437 5.087322 3.123502 5.122264 5.841917 17 C 3.777053 5.397952 4.725859 2.651123 4.632816 18 H 4.127895 5.893205 5.418745 2.685832 4.857964 19 H 4.104802 5.836516 5.344982 2.720226 4.844643 11 12 13 14 15 11 S 0.000000 12 O 1.687975 0.000000 13 O 1.461980 2.594715 0.000000 14 C 1.824593 2.609482 2.668292 0.000000 15 H 2.427019 3.605267 2.947669 1.106365 0.000000 16 H 2.402298 2.836969 3.578243 1.109707 1.772386 17 C 2.683505 1.426263 3.105511 3.033944 4.053546 18 H 3.544396 1.984685 4.152602 3.803702 4.886004 19 H 3.079490 2.054056 3.016059 3.766332 4.664928 16 17 18 19 16 H 0.000000 17 C 3.413246 0.000000 18 H 3.908507 1.111442 0.000000 19 H 4.334784 1.112339 1.814540 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 2.924824 -0.869807 -0.146976 2 6 0 1.690267 -1.441638 0.156464 3 6 0 0.543679 -0.639292 0.306922 4 6 0 0.649798 0.751094 0.136662 5 6 0 1.899094 1.317798 -0.169828 6 6 0 3.031441 0.516312 -0.306777 7 1 0 3.804082 -1.501332 -0.262174 8 1 0 1.612807 -2.521066 0.276111 9 1 0 1.985392 2.395549 -0.305889 10 1 0 3.993513 0.966900 -0.542373 11 16 0 -2.183078 -0.393883 -0.002528 12 8 0 -1.752428 1.111375 0.628343 13 8 0 -2.078798 -0.392480 -1.460783 14 6 0 -0.744628 -1.295343 0.666330 15 1 0 -0.778697 -2.346420 0.322643 16 1 0 -0.856463 -1.326323 1.769953 17 6 0 -0.516790 1.697439 0.223429 18 1 0 -0.358639 2.473720 1.002966 19 1 0 -0.689051 2.190580 -0.758629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1018627 0.7505111 0.6286948 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 343.6430256004 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010206 -0.002265 -0.000237 Ang= -1.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.014881 0.003331 0.000494 Ang= 1.75 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) = -0.779166486873E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000220333 -0.000316054 0.000134828 2 6 0.000207563 -0.000182955 0.000204332 3 6 -0.000393185 -0.000579620 0.000486848 4 6 0.000210976 0.000447987 -0.000319941 5 6 0.000429856 -0.000058365 -0.000139969 6 6 0.000020104 0.000305217 -0.000160246 7 1 0.000083811 -0.000009595 0.000010950 8 1 -0.000043749 0.000042942 0.000039318 9 1 -0.000043668 0.000040896 0.000013890 10 1 0.000091126 -0.000033777 -0.000006252 11 16 0.000300099 0.000213593 0.000998965 12 8 -0.001108974 -0.000107665 -0.000302485 13 8 0.000030131 0.000060034 -0.000429776 14 6 0.000095401 -0.000302068 -0.000186120 15 1 0.000035531 0.000147176 -0.000203879 16 1 0.000100980 -0.000177401 -0.000042487 17 6 0.000199767 0.000523848 -0.000277525 18 1 0.000167106 0.000007587 -0.000035737 19 1 -0.000162545 -0.000021781 0.000215287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108974 RMS 0.000299280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843253 RMS 0.000192714 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 13 15 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 --- 0.00050 0.00945 0.01323 0.01446 0.01638 Eigenvalues --- 0.01780 0.01785 0.02010 0.02058 0.02178 Eigenvalues --- 0.02384 0.04607 0.04865 0.05962 0.07149 Eigenvalues --- 0.07391 0.09581 0.10961 0.11282 0.12307 Eigenvalues --- 0.14208 0.15862 0.16000 0.16001 0.16018 Eigenvalues --- 0.19722 0.21687 0.21999 0.22267 0.22818 Eigenvalues --- 0.24377 0.24954 0.28777 0.33903 0.34786 Eigenvalues --- 0.34827 0.34883 0.35102 0.35477 0.35576 Eigenvalues --- 0.35781 0.35874 0.37149 0.37577 0.38836 Eigenvalues --- 0.42629 0.43539 0.51653 0.53181 0.65216 Eigenvalues --- 1.06867 RFO step: Lambda=-5.15302193D-05 EMin= 5.04961463D-04 Quartic linear search produced a step of -0.00771. Iteration 1 RMS(Cart)= 0.02755949 RMS(Int)= 0.00047792 Iteration 2 RMS(Cart)= 0.00058545 RMS(Int)= 0.00009723 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63425 -0.00005 0.00000 -0.00001 0.00002 2.63427 R2 2.64442 0.00041 -0.00001 0.00074 0.00078 2.64520 R3 2.05728 0.00007 0.00000 0.00014 0.00014 2.05742 R4 2.65979 0.00012 -0.00001 0.00028 0.00025 2.66004 R5 2.05753 -0.00002 0.00000 0.00000 0.00000 2.05753 R6 2.65466 0.00084 0.00002 0.00079 0.00074 2.65540 R7 2.81519 -0.00031 -0.00003 0.00014 0.00013 2.81532 R8 2.65628 0.00041 0.00000 0.00056 0.00053 2.65681 R9 2.84341 0.00070 0.00001 0.00102 0.00097 2.84438 R10 2.63435 0.00011 0.00001 0.00013 0.00016 2.63451 R11 2.05929 0.00003 0.00000 0.00016 0.00016 2.05945 R12 2.05635 0.00007 0.00000 0.00015 0.00015 2.05649 R13 3.18981 -0.00017 -0.00001 0.00397 0.00398 3.19379 R14 2.76274 0.00040 -0.00001 0.00071 0.00070 2.76344 R15 3.44798 0.00004 0.00001 -0.00249 -0.00243 3.44556 R16 2.69525 0.00076 0.00004 0.00066 0.00067 2.69592 R17 2.09073 -0.00014 -0.00001 0.00073 0.00072 2.09145 R18 2.09704 -0.00008 -0.00001 0.00073 0.00072 2.09776 R19 2.10032 0.00003 0.00000 -0.00032 -0.00032 2.10000 R20 2.10202 -0.00018 -0.00001 -0.00010 -0.00011 2.10191 A1 2.09285 0.00009 0.00000 -0.00001 0.00000 2.09286 A2 2.09480 -0.00001 0.00000 0.00007 0.00005 2.09486 A3 2.09553 -0.00009 0.00000 -0.00005 -0.00006 2.09547 A4 2.10701 -0.00003 0.00000 0.00033 0.00027 2.10728 A5 2.08703 0.00007 0.00000 -0.00004 -0.00002 2.08702 A6 2.08914 -0.00005 0.00000 -0.00028 -0.00025 2.08889 A7 2.08256 0.00009 0.00001 -0.00018 -0.00014 2.08241 A8 2.07057 -0.00023 0.00002 -0.00384 -0.00359 2.06698 A9 2.12991 0.00014 -0.00003 0.00396 0.00368 2.13358 A10 2.08587 -0.00022 -0.00001 -0.00021 -0.00016 2.08571 A11 2.16149 -0.00015 0.00000 -0.00026 -0.00061 2.16088 A12 2.03542 0.00036 0.00001 0.00039 0.00068 2.03610 A13 2.10779 -0.00001 0.00000 0.00030 0.00023 2.10802 A14 2.09017 -0.00005 0.00000 -0.00050 -0.00047 2.08971 A15 2.08521 0.00006 0.00000 0.00021 0.00024 2.08545 A16 2.09023 0.00007 0.00000 -0.00021 -0.00020 2.09003 A17 2.09699 -0.00010 0.00000 -0.00005 -0.00006 2.09693 A18 2.09595 0.00003 0.00000 0.00027 0.00026 2.09621 A19 1.93236 -0.00028 0.00003 -0.01033 -0.01024 1.92212 A20 1.67342 0.00046 0.00011 0.00452 0.00436 1.67777 A21 1.88587 -0.00008 -0.00002 0.00107 0.00103 1.88690 A22 2.07299 -0.00016 0.00024 -0.01123 -0.01130 2.06169 A23 1.95601 0.00000 -0.00008 0.00911 0.00881 1.96482 A24 1.94987 -0.00009 0.00001 -0.00319 -0.00311 1.94676 A25 1.91705 -0.00001 0.00004 -0.00264 -0.00255 1.91450 A26 1.90839 0.00010 0.00000 -0.00230 -0.00219 1.90620 A27 1.87435 -0.00001 0.00004 -0.00137 -0.00131 1.87304 A28 1.85388 0.00002 0.00000 -0.00006 -0.00009 1.85379 A29 2.01487 -0.00007 0.00013 -0.00395 -0.00428 2.01060 A30 1.94916 -0.00006 -0.00005 0.00133 0.00141 1.95057 A31 1.92622 0.00012 0.00003 -0.00104 -0.00094 1.92528 A32 1.78355 0.00013 0.00003 0.00005 0.00021 1.78376 A33 1.87408 -0.00012 -0.00014 0.00267 0.00268 1.87676 A34 1.90881 -0.00001 0.00000 0.00128 0.00125 1.91007 D1 -0.00154 -0.00002 -0.00001 0.00138 0.00136 -0.00017 D2 3.13779 -0.00001 -0.00002 0.00231 0.00229 3.14008 D3 -3.14012 -0.00002 -0.00001 0.00018 0.00016 -3.13996 D4 -0.00079 -0.00001 -0.00002 0.00111 0.00109 0.00029 D5 -0.00714 0.00002 0.00002 -0.00022 -0.00020 -0.00734 D6 3.14017 0.00000 0.00001 -0.00183 -0.00181 3.13837 D7 3.13145 0.00002 0.00001 0.00099 0.00100 3.13245 D8 -0.00443 0.00000 0.00001 -0.00062 -0.00061 -0.00503 D9 0.00960 -0.00001 -0.00001 -0.00132 -0.00132 0.00828 D10 -3.11404 -0.00007 -0.00007 0.00215 0.00208 -3.11196 D11 -3.12973 -0.00001 0.00000 -0.00226 -0.00225 -3.13197 D12 0.02982 -0.00008 -0.00006 0.00122 0.00115 0.03097 D13 -0.00896 0.00003 0.00003 0.00011 0.00013 -0.00883 D14 3.10071 -0.00002 0.00010 -0.00307 -0.00299 3.09772 D15 3.11404 0.00009 0.00009 -0.00358 -0.00348 3.11056 D16 -0.05948 0.00004 0.00016 -0.00676 -0.00660 -0.06608 D17 -2.61850 -0.00021 0.00046 -0.03810 -0.03769 -2.65619 D18 -0.46984 -0.00015 0.00041 -0.03673 -0.03636 -0.50620 D19 1.58273 -0.00018 0.00044 -0.04046 -0.04000 1.54273 D20 0.54156 -0.00027 0.00040 -0.03448 -0.03414 0.50742 D21 2.69022 -0.00021 0.00035 -0.03311 -0.03281 2.65741 D22 -1.54039 -0.00025 0.00038 -0.03684 -0.03645 -1.57684 D23 0.00038 -0.00003 -0.00002 0.00105 0.00102 0.00140 D24 3.13820 -0.00002 -0.00003 0.00227 0.00224 3.14043 D25 -3.11155 0.00002 -0.00009 0.00402 0.00395 -3.10761 D26 0.02627 0.00004 -0.00010 0.00524 0.00516 0.03143 D27 0.10558 0.00004 -0.00106 0.05504 0.05399 0.15956 D28 2.13282 0.00012 -0.00098 0.05340 0.05239 2.18521 D29 -2.02309 0.00016 -0.00100 0.05521 0.05429 -1.96880 D30 -3.06710 -0.00002 -0.00099 0.05193 0.05093 -3.01616 D31 -1.03986 0.00006 -0.00091 0.05029 0.04934 -0.99052 D32 1.08742 0.00010 -0.00093 0.05211 0.05124 1.13866 D33 0.00773 0.00000 0.00000 -0.00100 -0.00099 0.00674 D34 -3.13957 0.00002 0.00000 0.00061 0.00061 -3.13896 D35 -3.13010 -0.00001 0.00001 -0.00222 -0.00220 -3.13230 D36 0.00578 0.00001 0.00001 -0.00061 -0.00060 0.00518 D37 -0.89061 -0.00018 -0.00074 0.01276 0.01198 -0.87862 D38 1.06136 -0.00013 -0.00071 0.01325 0.01236 1.07371 D39 -0.91563 0.00006 -0.00017 0.02831 0.02819 -0.88745 D40 -3.08752 0.00011 -0.00012 0.02769 0.02760 -3.05992 D41 1.19124 0.00004 -0.00014 0.02966 0.02951 1.22075 D42 1.07497 -0.00007 -0.00009 0.01922 0.01912 1.09409 D43 -1.09692 -0.00003 -0.00005 0.01859 0.01853 -1.07839 D44 -3.10134 -0.00009 -0.00007 0.02056 0.02044 -3.08090 D45 -0.72698 0.00016 0.00131 -0.05316 -0.05175 -0.77872 D46 -2.84614 0.00018 0.00129 -0.05269 -0.05131 -2.89745 D47 1.42940 0.00018 0.00133 -0.05517 -0.05384 1.37556 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.111589 0.001800 NO RMS Displacement 0.027530 0.001200 NO Predicted change in Energy=-2.630581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.704632 -1.074941 0.028769 2 6 0 1.457961 -1.430674 0.541108 3 6 0 0.399094 -0.503520 0.565874 4 6 0 0.605435 0.790185 0.057675 5 6 0 1.866716 1.139209 -0.456107 6 6 0 2.912199 0.217039 -0.468307 7 1 0 3.515089 -1.801775 0.013858 8 1 0 1.302118 -2.437541 0.925048 9 1 0 2.030561 2.141194 -0.852180 10 1 0 3.884772 0.499741 -0.866390 11 16 0 -2.320334 -0.035084 0.443623 12 8 0 -1.684759 1.516634 0.654807 13 8 0 -2.390216 -0.360805 -0.980276 14 6 0 -0.900092 -0.926326 1.159904 15 1 0 -1.061254 -2.015856 1.051086 16 1 0 -0.897124 -0.720856 2.250805 17 6 0 -0.468493 1.842242 -0.015951 18 1 0 -0.162123 2.780151 0.495314 19 1 0 -0.719769 2.063889 -1.076565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393996 0.000000 3 C 2.435263 1.407632 0.000000 4 C 2.808231 2.427494 1.405175 0.000000 5 C 2.416540 2.786721 2.428357 1.405923 0.000000 6 C 1.399779 2.418405 2.811483 2.434402 1.394124 7 H 1.088738 2.155802 3.420469 3.896956 3.404024 8 H 2.151055 1.088796 2.164461 3.414077 3.875500 9 H 3.402053 3.876514 3.415710 2.164265 1.089814 10 H 2.161866 3.405432 3.899726 3.419401 2.156340 11 S 5.148173 4.028982 2.762185 3.064335 4.440705 12 O 5.135653 4.310017 2.903683 2.475739 3.740261 13 O 5.242675 4.274073 3.192366 3.372840 4.543816 14 C 3.780951 2.489517 1.489806 2.535337 3.812237 15 H 4.014019 2.636088 2.157592 3.411537 4.560600 16 H 4.246818 2.995552 2.136915 3.057899 4.292554 17 C 4.310531 3.838427 2.567845 1.505180 2.478143 18 H 4.826767 4.511964 3.332033 2.177300 2.777424 19 H 4.774991 4.423951 3.246698 2.159858 2.816008 6 7 8 9 10 6 C 0.000000 7 H 2.161381 0.000000 8 H 3.403027 2.476229 0.000000 9 H 2.151050 4.301261 4.965278 0.000000 10 H 1.088250 2.491681 4.301974 2.476422 0.000000 11 S 5.317385 6.112124 4.373297 5.034439 6.364394 12 O 4.907378 6.201699 4.962858 4.057670 5.862405 13 O 5.358323 6.159328 4.645043 5.081307 6.334744 14 C 4.300223 4.644745 2.681167 4.695412 5.388364 15 H 4.804446 4.697296 2.404003 5.519312 5.870955 16 H 4.773276 5.063590 3.088900 5.137235 5.837233 17 C 3.778226 5.398951 4.726213 2.652155 4.634272 18 H 4.116985 5.894721 5.436266 2.651767 4.840647 19 H 4.119711 5.836642 5.325162 2.760551 4.867497 11 12 13 14 15 11 S 0.000000 12 O 1.690083 0.000000 13 O 1.462350 2.587652 0.000000 14 C 1.823310 2.615125 2.668456 0.000000 15 H 2.424408 3.608917 2.937987 1.106747 0.000000 16 H 2.400358 2.859011 3.577548 1.110086 1.772933 17 C 2.676728 1.426618 3.078370 3.038731 4.046586 18 H 3.547688 1.985028 4.123999 3.837220 4.911110 19 H 3.046058 2.056293 2.945981 3.738409 4.613874 16 17 18 19 16 H 0.000000 17 C 3.448388 0.000000 18 H 3.984850 1.111273 0.000000 19 H 4.342540 1.112281 1.815160 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 2.935277 -0.865360 -0.144690 2 6 0 1.699292 -1.442653 0.142184 3 6 0 0.548558 -0.644795 0.285925 4 6 0 0.652559 0.747520 0.127299 5 6 0 1.903855 1.319946 -0.161156 6 6 0 3.039857 0.522619 -0.292873 7 1 0 3.817585 -1.493632 -0.254949 8 1 0 1.623912 -2.522971 0.254922 9 1 0 1.988586 2.399264 -0.286001 10 1 0 4.003422 0.977583 -0.513869 11 16 0 -2.188833 -0.394375 0.014545 12 8 0 -1.739935 1.103961 0.654748 13 8 0 -2.118136 -0.359300 -1.445674 14 6 0 -0.738373 -1.311646 0.630367 15 1 0 -0.773790 -2.349223 0.246870 16 1 0 -0.837973 -1.385349 1.733516 17 6 0 -0.519175 1.689124 0.204673 18 1 0 -0.353324 2.492428 0.954421 19 1 0 -0.713625 2.146096 -0.790584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1169864 0.7466566 0.6250826 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 343.5286469708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004241 -0.001621 0.000022 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) = -0.779525071239E-01 A.U. after 15 cycles NFock= 14 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 -0.000178256 0.000022757 0.000045892 2 6 0.000367582 -0.000063447 0.000129097 3 6 -0.000247059 -0.000025105 0.000240513 4 6 0.000249701 0.000141899 -0.000299859 5 6 0.000226769 -0.000165328 0.000007070 6 6 -0.000137003 0.000044990 0.000032116 7 1 0.000038020 0.000033819 -0.000011094 8 1 -0.000021912 0.000022172 -0.000008078 9 1 -0.000047764 -0.000034404 -0.000018299 10 1 0.000011660 -0.000061621 -0.000017837 11 16 0.000221070 0.000712401 0.000887432 12 8 -0.000716078 -0.000414752 -0.000199447 13 8 -0.000011095 -0.000215199 -0.000524319 14 6 -0.000006170 -0.000291160 0.000030155 15 1 -0.000010340 0.000110437 -0.000175767 16 1 0.000076979 -0.000206601 -0.000077255 17 6 0.000155793 0.000314112 -0.000111188 18 1 0.000066462 -0.000029784 -0.000054617 19 1 -0.000038357 0.000104814 0.000125483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887432 RMS 0.000242055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558996 RMS 0.000123238 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 13 16 17 18 DE= -3.59D-05 DEPred=-2.63D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.2613D+00 5.7563D-01 Trust test= 1.36D+00 RLast= 1.92D-01 DXMaxT set to 7.50D-01 ITU= 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00882 0.01347 0.01417 0.01628 Eigenvalues --- 0.01782 0.01807 0.02019 0.02058 0.02176 Eigenvalues --- 0.02385 0.04641 0.05151 0.06031 0.07108 Eigenvalues --- 0.07619 0.09630 0.11042 0.11294 0.12193 Eigenvalues --- 0.14694 0.15819 0.16000 0.16001 0.16028 Eigenvalues --- 0.19555 0.21631 0.21999 0.22179 0.22789 Eigenvalues --- 0.24338 0.24970 0.28687 0.33702 0.34790 Eigenvalues --- 0.34827 0.34883 0.35101 0.35541 0.35576 Eigenvalues --- 0.35843 0.35951 0.37185 0.38141 0.38703 Eigenvalues --- 0.42299 0.43620 0.51650 0.52926 0.66570 Eigenvalues --- 1.06886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-4.26630138D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67723 -0.67723 Iteration 1 RMS(Cart)= 0.02215142 RMS(Int)= 0.00031222 Iteration 2 RMS(Cart)= 0.00035871 RMS(Int)= 0.00013030 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63427 -0.00018 0.00001 -0.00054 -0.00049 2.63378 R2 2.64520 -0.00008 0.00053 -0.00105 -0.00046 2.64474 R3 2.05742 0.00001 0.00009 -0.00004 0.00006 2.05747 R4 2.66004 0.00017 0.00017 0.00078 0.00092 2.66096 R5 2.05753 -0.00002 0.00000 -0.00005 -0.00005 2.05748 R6 2.65540 0.00033 0.00050 -0.00002 0.00037 2.65577 R7 2.81532 -0.00004 0.00009 0.00014 0.00025 2.81558 R8 2.65681 0.00005 0.00036 -0.00037 -0.00005 2.65676 R9 2.84438 0.00038 0.00065 0.00037 0.00096 2.84534 R10 2.63451 -0.00011 0.00011 -0.00054 -0.00040 2.63411 R11 2.05945 -0.00003 0.00011 -0.00015 -0.00004 2.05941 R12 2.05649 0.00000 0.00010 -0.00008 0.00002 2.05651 R13 3.19379 -0.00036 0.00270 -0.00144 0.00130 3.19510 R14 2.76344 0.00056 0.00047 0.00063 0.00111 2.76455 R15 3.44556 0.00010 -0.00164 0.00071 -0.00088 3.44468 R16 2.69592 0.00048 0.00045 0.00079 0.00123 2.69714 R17 2.09145 -0.00009 0.00049 -0.00015 0.00034 2.09179 R18 2.09776 -0.00011 0.00049 -0.00036 0.00012 2.09788 R19 2.10000 -0.00003 -0.00022 -0.00033 -0.00054 2.09946 R20 2.10191 -0.00009 -0.00007 -0.00025 -0.00032 2.10158 A1 2.09286 0.00006 0.00000 -0.00004 -0.00002 2.09283 A2 2.09486 0.00002 0.00004 0.00047 0.00050 2.09535 A3 2.09547 -0.00008 -0.00004 -0.00043 -0.00047 2.09500 A4 2.10728 -0.00001 0.00018 0.00029 0.00039 2.10767 A5 2.08702 0.00003 -0.00001 -0.00006 -0.00003 2.08698 A6 2.08889 -0.00002 -0.00017 -0.00023 -0.00036 2.08853 A7 2.08241 -0.00004 -0.00010 -0.00052 -0.00057 2.08185 A8 2.06698 -0.00008 -0.00243 -0.00145 -0.00356 2.06342 A9 2.13358 0.00012 0.00249 0.00200 0.00412 2.13771 A10 2.08571 -0.00012 -0.00011 -0.00023 -0.00025 2.08546 A11 2.16088 -0.00008 -0.00041 0.00046 -0.00041 2.16047 A12 2.03610 0.00020 0.00046 -0.00026 0.00057 2.03667 A13 2.10802 0.00004 0.00016 0.00047 0.00054 2.10857 A14 2.08971 -0.00005 -0.00032 -0.00051 -0.00078 2.08892 A15 2.08545 0.00002 0.00016 0.00003 0.00024 2.08569 A16 2.09003 0.00008 -0.00013 0.00005 -0.00007 2.08997 A17 2.09693 -0.00010 -0.00004 -0.00047 -0.00051 2.09642 A18 2.09621 0.00002 0.00018 0.00041 0.00057 2.09679 A19 1.92212 -0.00004 -0.00693 0.00070 -0.00615 1.91598 A20 1.67777 0.00024 0.00295 0.00426 0.00681 1.68458 A21 1.88690 -0.00018 0.00070 -0.00174 -0.00106 1.88584 A22 2.06169 0.00002 -0.00766 0.00201 -0.00604 2.05565 A23 1.96482 -0.00005 0.00597 0.00166 0.00727 1.97209 A24 1.94676 0.00002 -0.00211 -0.00117 -0.00316 1.94359 A25 1.91450 -0.00005 -0.00173 0.00038 -0.00128 1.91322 A26 1.90620 0.00003 -0.00149 -0.00120 -0.00252 1.90368 A27 1.87304 0.00005 -0.00088 0.00049 -0.00035 1.87270 A28 1.85379 0.00000 -0.00006 -0.00020 -0.00031 1.85348 A29 2.01060 -0.00008 -0.00290 0.00029 -0.00317 2.00743 A30 1.95057 -0.00001 0.00095 -0.00105 0.00007 1.95064 A31 1.92528 0.00009 -0.00063 0.00127 0.00073 1.92601 A32 1.78376 0.00011 0.00014 -0.00024 0.00007 1.78384 A33 1.87676 -0.00005 0.00182 -0.00002 0.00198 1.87874 A34 1.91007 -0.00006 0.00085 -0.00039 0.00043 1.91049 D1 -0.00017 -0.00001 0.00092 -0.00016 0.00075 0.00058 D2 3.14008 -0.00002 0.00155 -0.00185 -0.00030 3.13978 D3 -3.13996 0.00001 0.00011 0.00138 0.00148 -3.13848 D4 0.00029 -0.00001 0.00074 -0.00031 0.00043 0.00073 D5 -0.00734 0.00002 -0.00014 0.00150 0.00136 -0.00598 D6 3.13837 0.00003 -0.00122 0.00283 0.00161 3.13998 D7 3.13245 0.00000 0.00068 -0.00004 0.00063 3.13308 D8 -0.00503 0.00001 -0.00041 0.00130 0.00089 -0.00415 D9 0.00828 -0.00001 -0.00089 -0.00191 -0.00279 0.00549 D10 -3.11196 -0.00003 0.00141 -0.00375 -0.00234 -3.11430 D11 -3.13197 0.00000 -0.00152 -0.00023 -0.00174 -3.13371 D12 0.03097 -0.00002 0.00078 -0.00206 -0.00129 0.02968 D13 -0.00883 0.00002 0.00009 0.00263 0.00270 -0.00612 D14 3.09772 0.00000 -0.00202 0.00154 -0.00052 3.09720 D15 3.11056 0.00004 -0.00236 0.00449 0.00213 3.11270 D16 -0.06608 0.00002 -0.00447 0.00340 -0.00108 -0.06717 D17 -2.65619 -0.00015 -0.02552 -0.00841 -0.03401 -2.69020 D18 -0.50620 -0.00013 -0.02462 -0.00963 -0.03431 -0.54051 D19 1.54273 -0.00015 -0.02709 -0.01035 -0.03741 1.50532 D20 0.50742 -0.00017 -0.02312 -0.01027 -0.03348 0.47394 D21 2.65741 -0.00015 -0.02222 -0.01149 -0.03379 2.62363 D22 -1.57684 -0.00017 -0.02468 -0.01221 -0.03688 -1.61373 D23 0.00140 -0.00001 0.00069 -0.00131 -0.00062 0.00078 D24 3.14043 -0.00004 0.00151 -0.00338 -0.00187 3.13856 D25 -3.10761 0.00001 0.00267 -0.00031 0.00239 -3.10521 D26 0.03143 -0.00001 0.00349 -0.00238 0.00114 0.03257 D27 0.15956 -0.00004 0.03656 0.00093 0.03749 0.19706 D28 2.18521 0.00003 0.03548 0.00006 0.03551 2.22071 D29 -1.96880 0.00001 0.03677 -0.00025 0.03661 -1.93218 D30 -3.01616 -0.00007 0.03449 -0.00013 0.03434 -2.98182 D31 -0.99052 0.00001 0.03341 -0.00100 0.03236 -0.95816 D32 1.13866 -0.00001 0.03470 -0.00131 0.03346 1.17212 D33 0.00674 -0.00001 -0.00067 -0.00077 -0.00143 0.00531 D34 -3.13896 -0.00002 0.00041 -0.00210 -0.00168 -3.14065 D35 -3.13230 0.00002 -0.00149 0.00130 -0.00018 -3.13248 D36 0.00518 0.00001 -0.00040 -0.00004 -0.00043 0.00475 D37 -0.87862 0.00002 0.00812 -0.00734 0.00073 -0.87789 D38 1.07371 -0.00009 0.00837 -0.00721 0.00091 1.07462 D39 -0.88745 0.00009 0.01909 0.01095 0.03010 -0.85735 D40 -3.05992 0.00008 0.01869 0.01218 0.03093 -3.02899 D41 1.22075 0.00004 0.01999 0.01276 0.03274 1.25349 D42 1.09409 0.00010 0.01295 0.01297 0.02591 1.12000 D43 -1.07839 0.00008 0.01255 0.01420 0.02674 -1.05165 D44 -3.08090 0.00004 0.01384 0.01478 0.02855 -3.05235 D45 -0.77872 0.00012 -0.03504 0.00222 -0.03270 -0.81142 D46 -2.89745 0.00010 -0.03475 0.00351 -0.03113 -2.92858 D47 1.37556 0.00014 -0.03646 0.00405 -0.03241 1.34315 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.084331 0.001800 NO RMS Displacement 0.022132 0.001200 NO Predicted change in Energy=-1.771700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.710037 -1.071374 0.038689 2 6 0 1.461738 -1.428516 0.545342 3 6 0 0.399885 -0.503861 0.562062 4 6 0 0.607120 0.790054 0.054215 5 6 0 1.870488 1.140019 -0.453691 6 6 0 2.917394 0.219726 -0.460072 7 1 0 3.522220 -1.796407 0.028669 8 1 0 1.305982 -2.434930 0.930425 9 1 0 2.033969 2.141591 -0.850895 10 1 0 3.891169 0.502636 -0.855083 11 16 0 -2.324307 -0.018734 0.473403 12 8 0 -1.671435 1.527784 0.675289 13 8 0 -2.428361 -0.329877 -0.952271 14 6 0 -0.900198 -0.934383 1.148876 15 1 0 -1.067243 -2.019327 1.006460 16 1 0 -0.888599 -0.764235 2.245848 17 6 0 -0.469443 1.839478 -0.028379 18 1 0 -0.155494 2.790427 0.452683 19 1 0 -0.740510 2.032836 -1.089475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393735 0.000000 3 C 2.435732 1.408118 0.000000 4 C 2.808454 2.427680 1.405373 0.000000 5 C 2.416100 2.786129 2.428326 1.405896 0.000000 6 C 1.399535 2.417952 2.811794 2.434570 1.393912 7 H 1.088768 2.155895 3.421134 3.897209 3.403452 8 H 2.150778 1.088769 2.164654 3.414187 3.874881 9 H 3.401701 3.875898 3.415420 2.163740 1.089790 10 H 2.161344 3.404801 3.900051 3.419708 2.156507 11 S 5.161554 4.040643 2.768471 3.069710 4.449552 12 O 5.134022 4.309683 2.903579 2.474226 3.737671 13 O 5.285352 4.310768 3.212857 3.388422 4.570479 14 C 3.779560 2.487400 1.489938 2.538499 3.814193 15 H 4.012858 2.637694 2.155595 3.406300 4.554533 16 H 4.232737 2.976084 2.136147 3.075102 4.304214 17 C 4.311223 3.839062 2.568188 1.505689 2.478994 18 H 4.826610 4.519237 3.342565 2.177578 2.765857 19 H 4.776520 4.416274 3.234642 2.160704 2.831723 6 7 8 9 10 6 C 0.000000 7 H 2.160896 0.000000 8 H 3.402547 2.476407 0.000000 9 H 2.150987 4.300738 4.964636 0.000000 10 H 1.088260 2.490529 4.301223 2.476970 0.000000 11 S 5.329509 6.126972 4.384731 5.041362 6.377212 12 O 4.904836 6.200195 4.963185 4.054136 5.859653 13 O 5.396426 6.206639 4.681998 5.102040 6.374870 14 C 4.300545 4.642815 2.677048 4.697876 5.388698 15 H 4.800146 4.697759 2.410540 5.511852 5.866130 16 H 4.772397 5.043470 3.055772 5.155099 5.836687 17 C 3.778970 5.399656 4.726732 2.652334 4.635247 18 H 4.109047 5.894439 5.446880 2.629459 4.829050 19 H 4.130832 5.838169 5.313102 2.786841 4.883534 11 12 13 14 15 11 S 0.000000 12 O 1.690774 0.000000 13 O 1.462936 2.583174 0.000000 14 C 1.822845 2.623234 2.667495 0.000000 15 H 2.422133 3.613408 2.922928 1.106927 0.000000 16 H 2.399706 2.886666 3.575961 1.110150 1.772922 17 C 2.673062 1.427266 3.065458 3.043976 4.039632 18 H 3.549022 1.985421 4.108054 3.861797 4.926630 19 H 3.026539 2.058176 2.906901 3.720229 4.573807 16 17 18 19 16 H 0.000000 17 C 3.482403 0.000000 18 H 4.048272 1.110985 0.000000 19 H 4.355447 1.112110 1.815058 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 2.943976 -0.862185 -0.141276 2 6 0 1.707207 -1.442935 0.133731 3 6 0 0.552846 -0.648229 0.270440 4 6 0 0.655896 0.745257 0.119942 5 6 0 1.908476 1.320714 -0.156523 6 6 0 3.046765 0.526286 -0.283694 7 1 0 3.828643 -1.487873 -0.247546 8 1 0 1.633190 -2.523800 0.241769 9 1 0 1.991594 2.400668 -0.276659 10 1 0 4.011060 0.983414 -0.496951 11 16 0 -2.193389 -0.393447 0.030209 12 8 0 -1.729833 1.100995 0.670890 13 8 0 -2.154775 -0.338943 -1.431202 14 6 0 -0.733332 -1.324545 0.599468 15 1 0 -0.770073 -2.347649 0.178522 16 1 0 -0.823369 -1.439096 1.700015 17 6 0 -0.519106 1.684163 0.190113 18 1 0 -0.347808 2.504623 0.919353 19 1 0 -0.728518 2.117300 -0.812547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1286448 0.7431948 0.6217098 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 343.3895652503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002771 -0.001445 0.000117 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) = -0.779770559724E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 -0.000079367 -0.000182222 0.000058412 2 6 0.000080530 0.000046724 0.000117732 3 6 0.000001074 0.000151242 0.000092209 4 6 -0.000187765 -0.000173523 -0.000317445 5 6 0.000067706 0.000028911 -0.000069294 6 6 0.000017753 0.000185049 -0.000053558 7 1 0.000018813 -0.000004249 0.000034021 8 1 -0.000012417 0.000004370 0.000007352 9 1 0.000015381 0.000011972 -0.000001922 10 1 0.000014669 0.000014603 -0.000004671 11 16 0.000146888 0.000900556 0.000551792 12 8 -0.000150973 -0.000684531 -0.000228477 13 8 0.000004495 -0.000306002 -0.000342440 14 6 -0.000021559 0.000033479 0.000136779 15 1 -0.000076060 -0.000016838 -0.000171148 16 1 0.000050527 -0.000170752 -0.000070502 17 6 0.000091424 0.000014207 0.000229266 18 1 -0.000002270 0.000052059 -0.000022796 19 1 0.000021151 0.000094946 0.000054689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900556 RMS 0.000204077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553956 RMS 0.000094017 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 13 16 17 18 19 DE= -2.45D-05 DEPred=-1.77D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.2613D+00 4.5735D-01 Trust test= 1.39D+00 RLast= 1.52D-01 DXMaxT set to 7.50D-01 ITU= 1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00614 0.01333 0.01416 0.01652 Eigenvalues --- 0.01783 0.01809 0.02038 0.02061 0.02175 Eigenvalues --- 0.02391 0.04620 0.05362 0.06058 0.07103 Eigenvalues --- 0.07950 0.09660 0.11082 0.11309 0.12034 Eigenvalues --- 0.14808 0.15997 0.16001 0.16030 0.16178 Eigenvalues --- 0.19741 0.21764 0.22000 0.22164 0.22771 Eigenvalues --- 0.24356 0.25055 0.28109 0.33828 0.34789 Eigenvalues --- 0.34831 0.34884 0.35109 0.35530 0.35601 Eigenvalues --- 0.35864 0.35891 0.37232 0.38193 0.39046 Eigenvalues --- 0.43536 0.44376 0.51653 0.54848 0.67747 Eigenvalues --- 1.06168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.75541442D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79248 -0.87171 0.07923 Iteration 1 RMS(Cart)= 0.01858971 RMS(Int)= 0.00021021 Iteration 2 RMS(Cart)= 0.00024536 RMS(Int)= 0.00006635 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 -0.00002 -0.00039 -0.00002 -0.00040 2.63338 R2 2.64474 0.00021 -0.00043 0.00101 0.00062 2.64536 R3 2.05747 0.00002 0.00003 0.00008 0.00012 2.05759 R4 2.66096 0.00000 0.00071 -0.00021 0.00048 2.66144 R5 2.05748 0.00000 -0.00004 0.00000 -0.00004 2.05743 R6 2.65577 -0.00003 0.00024 -0.00009 0.00009 2.65586 R7 2.81558 0.00004 0.00019 0.00015 0.00030 2.81588 R8 2.65676 0.00010 -0.00008 0.00060 0.00050 2.65726 R9 2.84534 -0.00007 0.00069 -0.00041 0.00028 2.84562 R10 2.63411 -0.00002 -0.00033 -0.00001 -0.00032 2.63379 R11 2.05941 0.00001 -0.00005 0.00014 0.00009 2.05950 R12 2.05651 0.00002 0.00000 0.00011 0.00011 2.05662 R13 3.19510 -0.00055 0.00072 -0.00183 -0.00108 3.19402 R14 2.76455 0.00040 0.00082 0.00046 0.00128 2.76583 R15 3.44468 -0.00002 -0.00050 -0.00027 -0.00078 3.44390 R16 2.69714 0.00000 0.00092 -0.00041 0.00054 2.69768 R17 2.09179 0.00005 0.00021 0.00042 0.00063 2.09242 R18 2.09788 -0.00010 0.00004 -0.00025 -0.00021 2.09767 R19 2.09946 0.00003 -0.00041 0.00020 -0.00020 2.09925 R20 2.10158 -0.00004 -0.00025 -0.00012 -0.00036 2.10122 A1 2.09283 0.00000 -0.00002 0.00002 0.00000 2.09283 A2 2.09535 -0.00001 0.00039 -0.00014 0.00025 2.09560 A3 2.09500 0.00001 -0.00037 0.00012 -0.00025 2.09475 A4 2.10767 0.00001 0.00029 0.00017 0.00041 2.10808 A5 2.08698 0.00001 -0.00003 0.00008 0.00008 2.08707 A6 2.08853 -0.00002 -0.00027 -0.00025 -0.00049 2.08804 A7 2.08185 0.00000 -0.00044 -0.00008 -0.00047 2.08137 A8 2.06342 -0.00002 -0.00254 -0.00089 -0.00324 2.06018 A9 2.13771 0.00001 0.00298 0.00096 0.00371 2.14141 A10 2.08546 0.00005 -0.00019 0.00027 0.00011 2.08557 A11 2.16047 -0.00006 -0.00028 0.00021 -0.00027 2.16020 A12 2.03667 0.00001 0.00040 -0.00031 0.00025 2.03692 A13 2.10857 -0.00003 0.00041 -0.00017 0.00020 2.10877 A14 2.08892 0.00003 -0.00058 0.00020 -0.00036 2.08856 A15 2.08569 0.00000 0.00017 -0.00003 0.00016 2.08585 A16 2.08997 -0.00002 -0.00004 -0.00021 -0.00024 2.08973 A17 2.09642 0.00002 -0.00040 0.00026 -0.00014 2.09628 A18 2.09679 0.00000 0.00043 -0.00004 0.00039 2.09718 A19 1.91598 0.00012 -0.00406 0.00103 -0.00297 1.91301 A20 1.68458 0.00000 0.00505 0.00174 0.00654 1.69113 A21 1.88584 -0.00023 -0.00092 -0.00183 -0.00275 1.88309 A22 2.05565 0.00021 -0.00389 0.00236 -0.00166 2.05399 A23 1.97209 -0.00001 0.00506 0.00122 0.00601 1.97810 A24 1.94359 0.00007 -0.00226 -0.00095 -0.00312 1.94047 A25 1.91322 -0.00006 -0.00081 0.00033 -0.00043 1.91279 A26 1.90368 -0.00006 -0.00182 -0.00146 -0.00316 1.90052 A27 1.87270 0.00007 -0.00017 0.00085 0.00072 1.87342 A28 1.85348 0.00000 -0.00024 0.00001 -0.00026 1.85321 A29 2.00743 -0.00003 -0.00217 0.00006 -0.00230 2.00514 A30 1.95064 0.00004 -0.00006 -0.00001 -0.00001 1.95063 A31 1.92601 0.00003 0.00065 0.00041 0.00109 1.92711 A32 1.78384 0.00006 0.00004 0.00015 0.00024 1.78408 A33 1.87874 -0.00004 0.00136 -0.00036 0.00106 1.87981 A34 1.91049 -0.00007 0.00024 -0.00033 -0.00010 1.91039 D1 0.00058 0.00000 0.00049 -0.00048 0.00001 0.00059 D2 3.13978 0.00002 -0.00042 0.00099 0.00057 3.14036 D3 -3.13848 -0.00002 0.00116 -0.00198 -0.00082 -3.13930 D4 0.00073 -0.00001 0.00025 -0.00052 -0.00026 0.00047 D5 -0.00598 0.00000 0.00110 0.00029 0.00139 -0.00459 D6 3.13998 -0.00001 0.00142 -0.00107 0.00035 3.14033 D7 3.13308 0.00002 0.00042 0.00180 0.00222 3.13530 D8 -0.00415 0.00001 0.00075 0.00043 0.00118 -0.00297 D9 0.00549 0.00000 -0.00211 -0.00006 -0.00216 0.00333 D10 -3.11430 0.00004 -0.00202 0.00009 -0.00193 -3.11624 D11 -3.13371 -0.00002 -0.00120 -0.00153 -0.00272 -3.13644 D12 0.02968 0.00002 -0.00111 -0.00138 -0.00249 0.02719 D13 -0.00612 0.00000 0.00213 0.00077 0.00290 -0.00323 D14 3.09720 0.00006 -0.00017 0.00634 0.00614 3.10334 D15 3.11270 -0.00004 0.00197 0.00059 0.00256 3.11526 D16 -0.06717 0.00002 -0.00034 0.00615 0.00581 -0.06136 D17 -2.69020 -0.00008 -0.02397 -0.00785 -0.03186 -2.72206 D18 -0.54051 -0.00012 -0.02431 -0.00959 -0.03394 -0.57445 D19 1.50532 -0.00012 -0.02648 -0.00995 -0.03641 1.46892 D20 0.47394 -0.00005 -0.02383 -0.00768 -0.03156 0.44238 D21 2.62363 -0.00009 -0.02418 -0.00942 -0.03364 2.58998 D22 -1.61373 -0.00008 -0.02634 -0.00978 -0.03611 -1.64983 D23 0.00078 0.00000 -0.00057 -0.00096 -0.00154 -0.00075 D24 3.13856 0.00002 -0.00166 0.00170 0.00004 3.13861 D25 -3.10521 -0.00006 0.00158 -0.00615 -0.00455 -3.10976 D26 0.03257 -0.00004 0.00050 -0.00348 -0.00297 0.02960 D27 0.19706 -0.00014 0.02544 -0.00386 0.02157 0.21863 D28 2.22071 -0.00005 0.02399 -0.00363 0.02034 2.24106 D29 -1.93218 -0.00009 0.02471 -0.00376 0.02098 -1.91120 D30 -2.98182 -0.00008 0.02318 0.00157 0.02473 -2.95708 D31 -0.95816 0.00001 0.02173 0.00180 0.02351 -0.93466 D32 1.17212 -0.00002 0.02246 0.00167 0.02415 1.19627 D33 0.00531 0.00000 -0.00105 0.00043 -0.00062 0.00469 D34 -3.14065 0.00001 -0.00138 0.00180 0.00041 -3.14023 D35 -3.13248 -0.00002 0.00003 -0.00224 -0.00219 -3.13467 D36 0.00475 -0.00001 -0.00030 -0.00087 -0.00116 0.00359 D37 -0.87789 0.00018 -0.00037 -0.00309 -0.00347 -0.88137 D38 1.07462 -0.00004 -0.00026 -0.00406 -0.00445 1.07017 D39 -0.85735 0.00008 0.02162 0.00651 0.02818 -0.82917 D40 -3.02899 0.00005 0.02232 0.00798 0.03035 -2.99865 D41 1.25349 0.00004 0.02361 0.00826 0.03186 1.28535 D42 1.12000 0.00014 0.01902 0.00785 0.02687 1.14686 D43 -1.05165 0.00011 0.01972 0.00932 0.02904 -1.02261 D44 -3.05235 0.00010 0.02100 0.00960 0.03055 -3.02180 D45 -0.81142 0.00006 -0.02182 0.00304 -0.01872 -0.83015 D46 -2.92858 -0.00002 -0.02061 0.00292 -0.01765 -2.94623 D47 1.34315 0.00005 -0.02142 0.00335 -0.01806 1.32508 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.078619 0.001800 NO RMS Displacement 0.018584 0.001200 NO Predicted change in Energy=-1.233515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714739 -1.068041 0.048425 2 6 0 1.464884 -1.426011 0.550055 3 6 0 0.400205 -0.504103 0.557614 4 6 0 0.607786 0.789010 0.047734 5 6 0 1.872882 1.139705 -0.456082 6 6 0 2.921627 0.221744 -0.454831 7 1 0 3.529128 -1.790755 0.046263 8 1 0 1.309620 -2.430960 0.939082 9 1 0 2.036168 2.140796 -0.854710 10 1 0 3.896769 0.505110 -0.846288 11 16 0 -2.327480 -0.004614 0.499338 12 8 0 -1.660239 1.536633 0.689427 13 8 0 -2.463097 -0.308740 -0.925894 14 6 0 -0.900622 -0.941061 1.138398 15 1 0 -1.073670 -2.020860 0.964856 16 1 0 -0.881385 -0.803943 2.239766 17 6 0 -0.469188 1.838012 -0.037530 18 1 0 -0.148255 2.796250 0.423803 19 1 0 -0.755458 2.014734 -1.097332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393525 0.000000 3 C 2.436056 1.408373 0.000000 4 C 2.808538 2.427604 1.405420 0.000000 5 C 2.416070 2.785978 2.428675 1.406160 0.000000 6 C 1.399863 2.418056 2.812378 2.434794 1.393743 7 H 1.088829 2.155909 3.421566 3.897361 3.403395 8 H 2.150622 1.088747 2.164562 3.413982 3.874712 9 H 3.401874 3.875802 3.415630 2.163795 1.089840 10 H 2.161599 3.404858 3.900693 3.420129 2.156638 11 S 5.172830 4.050305 2.773653 3.074016 4.457055 12 O 5.131827 4.308490 2.903000 2.472782 3.735330 13 O 5.323140 4.342322 3.230706 3.403429 4.595588 14 C 3.778227 2.485346 1.490099 2.541257 3.816318 15 H 4.012449 2.640106 2.153765 3.400555 4.548671 16 H 4.219458 2.957545 2.135887 3.091947 4.316405 17 C 4.311604 3.839237 2.568179 1.505839 2.479539 18 H 4.823939 4.521687 3.348290 2.177623 2.757415 19 H 4.781060 4.413902 3.227839 2.161484 2.843423 6 7 8 9 10 6 C 0.000000 7 H 2.161089 0.000000 8 H 3.402705 2.476531 0.000000 9 H 2.150977 4.300904 4.964526 0.000000 10 H 1.088317 2.490542 4.301324 2.477373 0.000000 11 S 5.339926 6.139660 4.394203 5.047540 6.388411 12 O 4.902220 6.197960 4.962276 4.051272 5.856859 13 O 5.431259 6.248857 4.713316 5.123347 6.412221 14 C 4.301173 4.640843 2.672956 4.700539 5.389374 15 H 4.796580 4.699203 2.418453 5.504661 5.862254 16 H 4.772399 5.023731 3.023154 5.172948 5.836788 17 C 3.779430 5.400139 4.726738 2.652597 4.635979 18 H 4.101738 5.891205 5.451113 2.614559 4.819198 19 H 4.141084 5.843564 5.308081 2.804984 4.897469 11 12 13 14 15 11 S 0.000000 12 O 1.690204 0.000000 13 O 1.463615 2.580551 0.000000 14 C 1.822431 2.630126 2.665044 0.000000 15 H 2.419503 3.616031 2.904617 1.107261 0.000000 16 H 2.399836 2.913497 3.573296 1.110038 1.772923 17 C 2.671470 1.427550 3.061602 3.048310 4.032502 18 H 3.549588 1.985772 4.101359 3.878686 4.934945 19 H 3.016351 2.059057 2.888590 3.708947 4.543116 16 17 18 19 16 H 0.000000 17 C 3.512252 0.000000 18 H 4.098365 1.110877 0.000000 19 H 4.370014 1.111917 1.814749 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 2.951039 -0.860787 -0.136162 2 6 0 1.713102 -1.443353 0.128487 3 6 0 0.556063 -0.650669 0.256659 4 6 0 0.658932 0.743349 0.110582 5 6 0 1.912943 1.320803 -0.156421 6 6 0 3.053075 0.528254 -0.276766 7 1 0 3.837724 -1.484927 -0.235103 8 1 0 1.639719 -2.524323 0.235678 9 1 0 1.995441 2.401246 -0.272993 10 1 0 4.018476 0.986716 -0.482307 11 16 0 -2.197269 -0.391253 0.044489 12 8 0 -1.720434 1.099848 0.681698 13 8 0 -2.187813 -0.326176 -1.417648 14 6 0 -0.729820 -1.334146 0.572506 15 1 0 -0.769021 -2.342859 0.117546 16 1 0 -0.811137 -1.486016 1.669094 17 6 0 -0.517088 1.681283 0.179911 18 1 0 -0.340255 2.511280 0.896766 19 1 0 -0.738132 2.101157 -0.825676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1382929 0.7401982 0.6187140 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 343.2554075718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001883 -0.001270 0.000273 Ang= -0.26 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) = -0.779951017332E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000031648 0.000010212 -0.000004246 2 6 0.000107536 0.000065851 0.000080925 3 6 0.000046998 0.000409492 -0.000061009 4 6 -0.000254517 -0.000286022 -0.000119871 5 6 -0.000069922 0.000042563 0.000038912 6 6 -0.000011370 -0.000018681 0.000008666 7 1 -0.000020899 0.000004907 0.000006842 8 1 0.000007714 -0.000039580 -0.000017516 9 1 0.000008546 -0.000020463 -0.000029362 10 1 -0.000032789 0.000006737 -0.000003986 11 16 0.000047165 0.000856380 0.000032860 12 8 0.000166033 -0.000682513 -0.000107794 13 8 -0.000003563 -0.000267070 -0.000040854 14 6 0.000001934 0.000175220 0.000182514 15 1 -0.000086349 -0.000104078 -0.000137923 16 1 0.000025531 -0.000104792 -0.000048891 17 6 0.000038777 -0.000202972 0.000248923 18 1 -0.000055761 0.000075187 0.000006756 19 1 0.000053289 0.000079623 -0.000034947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856380 RMS 0.000183809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560508 RMS 0.000099155 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 16 17 18 19 20 DE= -1.80D-05 DEPred=-1.23D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.2613D+00 3.8599D-01 Trust test= 1.46D+00 RLast= 1.29D-01 DXMaxT set to 7.50D-01 ITU= 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00439 0.01320 0.01424 0.01652 Eigenvalues --- 0.01783 0.01819 0.02053 0.02072 0.02173 Eigenvalues --- 0.02391 0.04595 0.05451 0.06068 0.07087 Eigenvalues --- 0.08126 0.09683 0.11113 0.11319 0.11971 Eigenvalues --- 0.14451 0.16001 0.16002 0.16034 0.16231 Eigenvalues --- 0.19779 0.21855 0.22003 0.22248 0.22768 Eigenvalues --- 0.24368 0.25147 0.28102 0.33656 0.34790 Eigenvalues --- 0.34834 0.34885 0.35113 0.35552 0.35589 Eigenvalues --- 0.35864 0.35940 0.37288 0.38472 0.39046 Eigenvalues --- 0.43646 0.44524 0.51654 0.56314 0.71042 Eigenvalues --- 1.06169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.18979939D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98017 -0.77056 -0.64057 0.43097 Iteration 1 RMS(Cart)= 0.01542582 RMS(Int)= 0.00016531 Iteration 2 RMS(Cart)= 0.00017507 RMS(Int)= 0.00007550 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 -0.00002 -0.00050 -0.00002 -0.00054 2.63284 R2 2.64536 -0.00005 0.00018 0.00017 0.00031 2.64567 R3 2.05759 -0.00002 0.00007 -0.00004 0.00002 2.05761 R4 2.66144 0.00008 0.00056 0.00044 0.00101 2.66245 R5 2.05743 0.00003 -0.00005 0.00013 0.00008 2.05752 R6 2.65586 -0.00035 -0.00015 -0.00057 -0.00067 2.65519 R7 2.81588 0.00008 0.00029 0.00010 0.00033 2.81621 R8 2.65726 -0.00007 0.00025 0.00017 0.00044 2.65770 R9 2.84562 -0.00029 0.00006 -0.00053 -0.00037 2.84525 R10 2.63379 -0.00004 -0.00047 0.00001 -0.00047 2.63333 R11 2.05950 -0.00001 0.00001 0.00002 0.00003 2.05953 R12 2.05662 -0.00003 0.00005 -0.00007 -0.00002 2.05660 R13 3.19402 -0.00056 -0.00250 -0.00114 -0.00365 3.19037 R14 2.76583 0.00010 0.00119 -0.00008 0.00111 2.76694 R15 3.44390 0.00001 0.00009 0.00041 0.00042 3.44432 R16 2.69768 -0.00024 0.00049 -0.00050 0.00006 2.69774 R17 2.09242 0.00014 0.00038 0.00045 0.00083 2.09325 R18 2.09767 -0.00006 -0.00049 -0.00010 -0.00059 2.09707 R19 2.09925 0.00005 -0.00018 0.00029 0.00011 2.09936 R20 2.10122 0.00003 -0.00038 0.00012 -0.00026 2.10096 A1 2.09283 -0.00004 0.00000 -0.00007 -0.00009 2.09275 A2 2.09560 0.00001 0.00033 -0.00006 0.00028 2.09588 A3 2.09475 0.00003 -0.00032 0.00012 -0.00019 2.09455 A4 2.10808 0.00000 0.00037 0.00005 0.00045 2.10853 A5 2.08707 -0.00002 0.00008 -0.00015 -0.00008 2.08699 A6 2.08804 0.00002 -0.00045 0.00009 -0.00037 2.08766 A7 2.08137 -0.00002 -0.00052 -0.00012 -0.00064 2.08073 A8 2.06018 0.00008 -0.00237 -0.00032 -0.00281 2.05737 A9 2.14141 -0.00005 0.00291 0.00045 0.00349 2.14490 A10 2.08557 0.00008 0.00012 0.00023 0.00028 2.08585 A11 2.16020 0.00001 -0.00009 -0.00016 0.00003 2.16023 A12 2.03692 -0.00010 0.00008 -0.00007 -0.00021 2.03671 A13 2.10877 -0.00001 0.00021 -0.00007 0.00020 2.10897 A14 2.08856 0.00002 -0.00032 0.00005 -0.00029 2.08827 A15 2.08585 -0.00002 0.00011 0.00001 0.00009 2.08595 A16 2.08973 -0.00002 -0.00016 -0.00002 -0.00019 2.08954 A17 2.09628 0.00003 -0.00022 0.00008 -0.00015 2.09613 A18 2.09718 -0.00001 0.00039 -0.00005 0.00034 2.09751 A19 1.91301 0.00019 0.00022 0.00093 0.00113 1.91414 A20 1.69113 -0.00014 0.00596 -0.00041 0.00565 1.69678 A21 1.88309 -0.00018 -0.00336 -0.00076 -0.00410 1.87899 A22 2.05399 0.00021 0.00198 -0.00067 0.00162 2.05561 A23 1.97810 0.00000 0.00362 0.00107 0.00471 1.98281 A24 1.94047 0.00007 -0.00238 -0.00068 -0.00305 1.93742 A25 1.91279 -0.00006 0.00041 0.00002 0.00041 1.91320 A26 1.90052 -0.00009 -0.00268 -0.00078 -0.00348 1.89704 A27 1.87342 0.00006 0.00119 0.00005 0.00124 1.87466 A28 1.85321 0.00001 -0.00028 0.00029 0.00002 1.85323 A29 2.00514 0.00000 -0.00107 -0.00145 -0.00210 2.00304 A30 1.95063 0.00005 -0.00060 0.00099 0.00027 1.95091 A31 1.92711 0.00001 0.00163 -0.00011 0.00145 1.92855 A32 1.78408 0.00000 0.00016 -0.00012 -0.00009 1.78399 A33 1.87981 -0.00001 0.00030 0.00095 0.00112 1.88093 A34 1.91039 -0.00006 -0.00055 -0.00023 -0.00075 1.90964 D1 0.00059 0.00001 -0.00042 0.00036 -0.00005 0.00054 D2 3.14036 0.00000 -0.00049 -0.00104 -0.00152 3.13883 D3 -3.13930 0.00001 -0.00056 0.00099 0.00043 -3.13886 D4 0.00047 0.00000 -0.00063 -0.00040 -0.00104 -0.00057 D5 -0.00459 0.00000 0.00173 0.00058 0.00231 -0.00228 D6 3.14033 0.00000 0.00146 0.00032 0.00178 -3.14108 D7 3.13530 0.00000 0.00188 -0.00005 0.00183 3.13713 D8 -0.00297 0.00000 0.00160 -0.00031 0.00129 -0.00167 D9 0.00333 -0.00001 -0.00213 -0.00097 -0.00311 0.00022 D10 -3.11624 0.00003 -0.00328 -0.00172 -0.00499 -3.12123 D11 -3.13644 0.00000 -0.00206 0.00043 -0.00164 -3.13807 D12 0.02719 0.00004 -0.00321 -0.00032 -0.00352 0.02367 D13 -0.00323 0.00000 0.00335 0.00063 0.00399 0.00076 D14 3.10334 0.00004 0.00720 0.00037 0.00757 3.11092 D15 3.11526 -0.00004 0.00446 0.00141 0.00588 3.12114 D16 -0.06136 0.00001 0.00831 0.00114 0.00947 -0.05189 D17 -2.72206 -0.00002 -0.02211 -0.00539 -0.02748 -2.74953 D18 -0.57445 -0.00008 -0.02479 -0.00614 -0.03092 -0.60537 D19 1.46892 -0.00006 -0.02629 -0.00618 -0.03247 1.43645 D20 0.44238 0.00002 -0.02324 -0.00616 -0.02937 0.41301 D21 2.58998 -0.00004 -0.02592 -0.00691 -0.03281 2.55717 D22 -1.64983 -0.00002 -0.02741 -0.00695 -0.03436 -1.68420 D23 -0.00075 0.00002 -0.00208 0.00030 -0.00178 -0.00253 D24 3.13861 0.00000 -0.00132 -0.00092 -0.00224 3.13637 D25 -3.10976 -0.00003 -0.00565 0.00055 -0.00512 -3.11487 D26 0.02960 -0.00005 -0.00490 -0.00067 -0.00558 0.02402 D27 0.21863 -0.00012 0.00574 0.00586 0.01161 0.23024 D28 2.24106 -0.00008 0.00481 0.00544 0.01028 2.25134 D29 -1.91120 -0.00011 0.00484 0.00575 0.01053 -1.90067 D30 -2.95708 -0.00007 0.00949 0.00560 0.01511 -2.94197 D31 -0.93466 -0.00003 0.00856 0.00518 0.01378 -0.92087 D32 1.19627 -0.00006 0.00860 0.00549 0.01403 1.21030 D33 0.00469 -0.00002 -0.00048 -0.00091 -0.00140 0.00329 D34 -3.14023 -0.00002 -0.00021 -0.00065 -0.00086 -3.14110 D35 -3.13467 0.00000 -0.00124 0.00031 -0.00094 -3.13561 D36 0.00359 0.00000 -0.00097 0.00057 -0.00040 0.00319 D37 -0.88137 0.00020 -0.00842 0.00332 -0.00507 -0.88644 D38 1.07017 0.00000 -0.00950 0.00257 -0.00681 1.06336 D39 -0.82917 0.00004 0.02178 0.00440 0.02618 -0.80299 D40 -2.99865 0.00001 0.02433 0.00511 0.02945 -2.96920 D41 1.28535 0.00001 0.02538 0.00514 0.03053 1.31588 D42 1.14686 0.00015 0.02353 0.00504 0.02856 1.17542 D43 -1.02261 0.00012 0.02608 0.00575 0.03183 -0.99078 D44 -3.02180 0.00012 0.02712 0.00577 0.03291 -2.98889 D45 -0.83015 -0.00003 -0.00290 -0.00769 -0.01069 -0.84083 D46 -2.94623 -0.00010 -0.00171 -0.00805 -0.00984 -2.95607 D47 1.32508 -0.00003 -0.00130 -0.00811 -0.00939 1.31569 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.072920 0.001800 NO RMS Displacement 0.015427 0.001200 NO Predicted change in Energy=-6.925257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718873 -1.064656 0.057868 2 6 0 1.468235 -1.422591 0.556772 3 6 0 0.400677 -0.503171 0.555497 4 6 0 0.608472 0.788362 0.042688 5 6 0 1.874494 1.138914 -0.459551 6 6 0 2.924604 0.222922 -0.451932 7 1 0 3.534975 -1.785442 0.062266 8 1 0 1.313496 -2.426197 0.949578 9 1 0 2.036833 2.138508 -0.862345 10 1 0 3.900107 0.505722 -0.842868 11 16 0 -2.329934 0.007648 0.519839 12 8 0 -1.651212 1.543136 0.698369 13 8 0 -2.493101 -0.296746 -0.903049 14 6 0 -0.901419 -0.946423 1.129067 15 1 0 -1.079491 -2.020741 0.926269 16 1 0 -0.877641 -0.839949 2.233414 17 6 0 -0.467727 1.837794 -0.043611 18 1 0 -0.142021 2.800132 0.405828 19 1 0 -0.763806 2.005685 -1.102007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.436582 1.408905 0.000000 4 C 2.808505 2.427300 1.405065 0.000000 5 C 2.415869 2.785546 2.428765 1.406393 0.000000 6 C 1.400028 2.417893 2.812886 2.434920 1.393496 7 H 1.088841 2.155832 3.422180 3.897341 3.403138 8 H 2.150355 1.088792 2.164849 3.413635 3.874324 9 H 3.401798 3.875386 3.415515 2.163837 1.089855 10 H 2.161649 3.404612 3.901191 3.420373 2.156611 11 S 5.182057 4.058699 2.778209 3.077568 4.462755 12 O 5.129178 4.306568 2.901384 2.470986 3.732931 13 O 5.355158 4.369300 3.247140 3.419303 4.618841 14 C 3.777295 2.483851 1.490272 2.543515 3.818118 15 H 4.011956 2.642957 2.152067 3.394260 4.542020 16 H 4.209324 2.941723 2.136101 3.107927 4.329227 17 C 4.311488 3.839077 2.567717 1.505642 2.479402 18 H 4.821035 4.521846 3.350930 2.177689 2.752246 19 H 4.785536 4.414366 3.224546 2.162255 2.850380 6 7 8 9 10 6 C 0.000000 7 H 2.161129 0.000000 8 H 3.402607 2.476461 0.000000 9 H 2.150824 4.300781 4.964153 0.000000 10 H 1.088307 2.490386 4.301113 2.477530 0.000000 11 S 5.347977 6.149936 4.402597 5.051698 6.396754 12 O 4.899413 6.195207 4.960666 4.048700 5.853954 13 O 5.461235 6.283769 4.738878 5.143191 6.443654 14 C 4.301787 4.639354 2.669793 4.702748 5.389981 15 H 4.792310 4.700550 2.427205 5.496359 5.857410 16 H 4.774709 5.007896 2.994244 5.191251 5.839625 17 C 3.779212 5.400062 4.726605 2.652089 4.635860 18 H 4.096578 5.887769 5.452404 2.606418 4.812728 19 H 4.147916 5.848734 5.307143 2.814011 4.906029 11 12 13 14 15 11 S 0.000000 12 O 1.688272 0.000000 13 O 1.464203 2.580404 0.000000 14 C 1.822654 2.635449 2.661771 0.000000 15 H 2.417262 3.616631 2.883895 1.107699 0.000000 16 H 2.400816 2.938345 3.569619 1.109723 1.773032 17 C 2.671091 1.427583 3.065458 3.052069 4.025322 18 H 3.549356 1.985768 4.102607 3.890556 4.938676 19 H 3.012523 2.059804 2.886387 3.702913 4.519476 16 17 18 19 16 H 0.000000 17 C 3.538811 0.000000 18 H 4.139009 1.110934 0.000000 19 H 4.385844 1.111779 1.814202 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 2.956547 -0.860424 -0.130795 2 6 0 1.717805 -1.443522 0.127340 3 6 0 0.558516 -0.651882 0.247213 4 6 0 0.661880 0.741934 0.102984 5 6 0 1.916942 1.320142 -0.158618 6 6 0 3.058066 0.528623 -0.273349 7 1 0 3.844488 -1.483727 -0.223682 8 1 0 1.644601 -2.524536 0.234658 9 1 0 1.998907 2.400579 -0.275761 10 1 0 4.024031 0.987380 -0.475501 11 16 0 -2.200506 -0.387665 0.056333 12 8 0 -1.712013 1.099792 0.688084 13 8 0 -2.216425 -0.320706 -1.406251 14 6 0 -0.727648 -1.341026 0.550153 15 1 0 -0.769240 -2.335630 0.064324 16 1 0 -0.802842 -1.526606 1.641661 17 6 0 -0.513658 1.680096 0.173120 18 1 0 -0.332836 2.515087 0.883238 19 1 0 -0.742217 2.093745 -0.833214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1457823 0.7376532 0.6162079 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 343.1351710780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001052 -0.001071 0.000352 Ang= -0.18 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) = -0.780061149686E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 0.000065906 0.000025245 -0.000027411 2 6 -0.000059799 0.000071729 -0.000013059 3 6 0.000145643 0.000216834 -0.000097350 4 6 -0.000216955 -0.000203159 0.000024889 5 6 -0.000110016 0.000051756 -0.000010620 6 6 0.000021156 -0.000031941 0.000029530 7 1 -0.000025487 -0.000000565 0.000013615 8 1 0.000014965 -0.000018000 0.000009159 9 1 0.000019148 -0.000007007 0.000000055 10 1 -0.000028885 0.000020932 0.000001961 11 16 -0.000039340 0.000358710 -0.000346891 12 8 0.000302435 -0.000333280 -0.000009762 13 8 0.000016007 -0.000076895 0.000241503 14 6 0.000013307 0.000253326 0.000131099 15 1 -0.000064996 -0.000135493 -0.000073475 16 1 0.000000923 -0.000022868 -0.000003919 17 6 -0.000034192 -0.000244075 0.000180649 18 1 -0.000058848 0.000051420 0.000022650 19 1 0.000039027 0.000023330 -0.000072621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358710 RMS 0.000128197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311880 RMS 0.000078023 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 16 17 18 19 20 21 DE= -1.10D-05 DEPred=-6.93D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.2613D+00 3.4334D-01 Trust test= 1.59D+00 RLast= 1.14D-01 DXMaxT set to 7.50D-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 --- 0.00053 0.00383 0.01310 0.01423 0.01636 Eigenvalues --- 0.01782 0.01815 0.02055 0.02083 0.02171 Eigenvalues --- 0.02392 0.04568 0.05191 0.06069 0.07068 Eigenvalues --- 0.07747 0.09703 0.11127 0.11331 0.12023 Eigenvalues --- 0.13664 0.15982 0.16001 0.16009 0.16036 Eigenvalues --- 0.19681 0.21830 0.22001 0.22258 0.22775 Eigenvalues --- 0.24386 0.25079 0.28309 0.33246 0.34790 Eigenvalues --- 0.34832 0.34885 0.35109 0.35535 0.35564 Eigenvalues --- 0.35854 0.35913 0.37302 0.38330 0.38990 Eigenvalues --- 0.43309 0.43889 0.51656 0.54967 0.68412 Eigenvalues --- 1.07199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.00961418D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97314 -1.60378 0.21604 0.85875 -0.44415 Iteration 1 RMS(Cart)= 0.00728880 RMS(Int)= 0.00008649 Iteration 2 RMS(Cart)= 0.00003851 RMS(Int)= 0.00008074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 0.00003 -0.00006 -0.00005 -0.00009 2.63275 R2 2.64567 -0.00004 0.00045 -0.00040 0.00009 2.64576 R3 2.05761 -0.00002 -0.00001 -0.00006 -0.00007 2.05754 R4 2.66245 -0.00004 0.00040 -0.00016 0.00023 2.66267 R5 2.05752 0.00002 0.00013 -0.00005 0.00008 2.05760 R6 2.65519 -0.00031 -0.00054 -0.00019 -0.00079 2.65440 R7 2.81621 0.00006 0.00008 0.00031 0.00045 2.81665 R8 2.65770 -0.00007 0.00037 -0.00025 0.00010 2.65779 R9 2.84525 -0.00029 -0.00051 -0.00008 -0.00068 2.84458 R10 2.63333 -0.00002 -0.00002 -0.00016 -0.00017 2.63316 R11 2.05953 0.00000 0.00006 -0.00008 -0.00002 2.05951 R12 2.05660 -0.00002 -0.00003 -0.00006 -0.00009 2.05652 R13 3.19037 -0.00030 -0.00164 0.00003 -0.00160 3.18878 R14 2.76694 -0.00022 0.00012 -0.00010 0.00002 2.76696 R15 3.44432 -0.00001 0.00019 0.00013 0.00039 3.44470 R16 2.69774 -0.00029 -0.00049 -0.00028 -0.00082 2.69692 R17 2.09325 0.00016 0.00059 0.00021 0.00080 2.09404 R18 2.09707 -0.00001 -0.00018 0.00000 -0.00018 2.09689 R19 2.09936 0.00004 0.00032 -0.00011 0.00020 2.09957 R20 2.10096 0.00006 0.00006 0.00017 0.00023 2.10119 A1 2.09275 -0.00004 -0.00007 0.00003 -0.00003 2.09272 A2 2.09588 0.00000 -0.00007 0.00001 -0.00007 2.09581 A3 2.09455 0.00004 0.00014 -0.00004 0.00010 2.09465 A4 2.10853 0.00000 0.00013 0.00005 0.00015 2.10868 A5 2.08699 -0.00002 -0.00012 -0.00004 -0.00014 2.08685 A6 2.08766 0.00002 -0.00001 -0.00001 -0.00001 2.08766 A7 2.08073 0.00000 -0.00015 -0.00019 -0.00033 2.08040 A8 2.05737 0.00009 -0.00081 0.00006 -0.00059 2.05678 A9 2.14490 -0.00009 0.00098 0.00012 0.00093 2.14583 A10 2.08585 0.00008 0.00023 0.00015 0.00045 2.08630 A11 2.16023 0.00004 0.00010 -0.00012 -0.00033 2.15990 A12 2.03671 -0.00012 -0.00030 -0.00003 -0.00010 2.03661 A13 2.10897 -0.00002 -0.00006 -0.00003 -0.00014 2.10883 A14 2.08827 0.00003 0.00006 0.00005 0.00014 2.08841 A15 2.08595 -0.00001 -0.00001 -0.00002 0.00000 2.08595 A16 2.08954 -0.00003 -0.00009 -0.00002 -0.00010 2.08944 A17 2.09613 0.00004 0.00013 0.00004 0.00017 2.09630 A18 2.09751 -0.00001 -0.00004 -0.00002 -0.00006 2.09745 A19 1.91414 0.00013 0.00097 0.00027 0.00127 1.91542 A20 1.69678 -0.00014 0.00048 -0.00010 0.00024 1.69701 A21 1.87899 -0.00005 -0.00136 -0.00002 -0.00140 1.87759 A22 2.05561 0.00011 0.00011 -0.00052 -0.00073 2.05489 A23 1.98281 0.00002 0.00169 0.00042 0.00203 1.98484 A24 1.93742 0.00003 -0.00107 -0.00012 -0.00118 1.93624 A25 1.91320 -0.00002 0.00007 -0.00001 0.00009 1.91329 A26 1.89704 -0.00007 -0.00132 -0.00024 -0.00151 1.89553 A27 1.87466 0.00002 0.00032 -0.00003 0.00030 1.87496 A28 1.85323 0.00001 0.00027 -0.00005 0.00020 1.85343 A29 2.00304 0.00003 -0.00118 -0.00052 -0.00212 2.00092 A30 1.95091 0.00003 0.00087 0.00002 0.00101 1.95191 A31 1.92855 -0.00002 0.00000 0.00013 0.00020 1.92875 A32 1.78399 -0.00004 -0.00018 -0.00039 -0.00043 1.78355 A33 1.88093 0.00001 0.00079 0.00097 0.00189 1.88282 A34 1.90964 -0.00002 -0.00029 -0.00022 -0.00054 1.90911 D1 0.00054 0.00000 0.00023 -0.00067 -0.00044 0.00010 D2 3.13883 0.00002 -0.00070 0.00104 0.00033 3.13916 D3 -3.13886 -0.00001 0.00040 -0.00103 -0.00064 -3.13950 D4 -0.00057 0.00001 -0.00054 0.00067 0.00013 -0.00044 D5 -0.00228 0.00000 0.00072 -0.00029 0.00043 -0.00185 D6 -3.14108 -0.00001 0.00004 0.00033 0.00037 -3.14071 D7 3.13713 0.00000 0.00056 0.00007 0.00063 3.13775 D8 -0.00167 0.00000 -0.00012 0.00069 0.00057 -0.00111 D9 0.00022 0.00001 -0.00109 0.00081 -0.00027 -0.00006 D10 -3.12123 0.00003 -0.00174 0.00138 -0.00036 -3.12159 D11 -3.13807 -0.00001 -0.00015 -0.00090 -0.00104 -3.13912 D12 0.02367 0.00002 -0.00081 -0.00032 -0.00113 0.02254 D13 0.00076 -0.00001 0.00099 0.00000 0.00099 0.00174 D14 3.11092 0.00002 0.00238 -0.00008 0.00228 3.11320 D15 3.12114 -0.00003 0.00167 -0.00060 0.00106 3.12220 D16 -0.05189 0.00000 0.00307 -0.00069 0.00236 -0.04953 D17 -2.74953 0.00002 -0.00929 -0.00260 -0.01193 -2.76146 D18 -0.60537 -0.00003 -0.01060 -0.00269 -0.01332 -0.61869 D19 1.43645 -0.00001 -0.01089 -0.00284 -0.01373 1.42272 D20 0.41301 0.00004 -0.00996 -0.00200 -0.01200 0.40100 D21 2.55717 0.00000 -0.01128 -0.00210 -0.01340 2.54377 D22 -1.68420 0.00001 -0.01156 -0.00224 -0.01380 -1.69800 D23 -0.00253 0.00000 -0.00005 -0.00096 -0.00101 -0.00354 D24 3.13637 0.00001 -0.00043 0.00029 -0.00015 3.13622 D25 -3.11487 -0.00003 -0.00135 -0.00088 -0.00221 -3.11709 D26 0.02402 -0.00002 -0.00174 0.00037 -0.00135 0.02267 D27 0.23024 -0.00004 0.00612 0.00363 0.00973 0.23997 D28 2.25134 -0.00006 0.00572 0.00280 0.00848 2.25982 D29 -1.90067 -0.00007 0.00595 0.00262 0.00863 -1.89204 D30 -2.94197 -0.00001 0.00749 0.00355 0.01101 -2.93097 D31 -0.92087 -0.00002 0.00709 0.00271 0.00975 -0.91112 D32 1.21030 -0.00004 0.00732 0.00254 0.00990 1.22021 D33 0.00329 0.00000 -0.00082 0.00111 0.00030 0.00359 D34 -3.14110 0.00000 -0.00013 0.00049 0.00036 -3.14074 D35 -3.13561 -0.00001 -0.00043 -0.00014 -0.00056 -3.13617 D36 0.00319 -0.00001 0.00025 -0.00076 -0.00051 0.00268 D37 -0.88644 0.00011 0.00227 0.00099 0.00323 -0.88321 D38 1.06336 0.00003 0.00130 0.00100 0.00215 1.06551 D39 -0.80299 0.00000 0.00774 0.00181 0.00957 -0.79343 D40 -2.96920 -0.00001 0.00896 0.00185 0.01081 -2.95839 D41 1.31588 0.00000 0.00914 0.00204 0.01118 1.32706 D42 1.17542 0.00007 0.00860 0.00206 0.01066 1.18608 D43 -0.99078 0.00006 0.00981 0.00210 0.01190 -0.97888 D44 -2.98889 0.00007 0.01000 0.00229 0.01227 -2.97662 D45 -0.84083 -0.00007 -0.00802 -0.00365 -0.01158 -0.85241 D46 -2.95607 -0.00009 -0.00832 -0.00314 -0.01140 -2.96746 D47 1.31569 -0.00006 -0.00823 -0.00309 -0.01134 1.30436 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.030658 0.001800 NO RMS Displacement 0.007289 0.001200 NO Predicted change in Energy=-1.084505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720789 -1.063127 0.061636 2 6 0 1.469473 -1.421640 0.558289 3 6 0 0.400836 -0.503298 0.553743 4 6 0 0.608775 0.787487 0.040250 5 6 0 1.875207 1.138724 -0.460614 6 6 0 2.926212 0.223925 -0.449746 7 1 0 3.537647 -1.782971 0.069201 8 1 0 1.315181 -2.424768 0.952605 9 1 0 2.037348 2.138055 -0.864105 10 1 0 3.902066 0.507256 -0.839291 11 16 0 -2.330918 0.013896 0.529119 12 8 0 -1.644448 1.545212 0.705873 13 8 0 -2.505852 -0.288657 -0.892774 14 6 0 -0.901960 -0.948323 1.124960 15 1 0 -1.083108 -2.020204 0.910045 16 1 0 -0.875725 -0.854462 2.230299 17 6 0 -0.467411 1.836354 -0.046838 18 1 0 -0.139872 2.802128 0.394087 19 1 0 -0.769826 1.997320 -1.104646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393193 0.000000 3 C 2.436751 1.409027 0.000000 4 C 2.808173 2.426810 1.404649 0.000000 5 C 2.415761 2.785363 2.428770 1.406443 0.000000 6 C 1.400076 2.417872 2.813070 2.434792 1.393408 7 H 1.088801 2.155716 3.422269 3.896971 3.403044 8 H 2.150261 1.088833 2.164986 3.413208 3.874183 9 H 3.401714 3.875193 3.415437 2.163958 1.089843 10 H 2.161756 3.404611 3.901329 3.420217 2.156456 11 S 5.186353 4.062583 2.780392 3.078836 4.465008 12 O 5.125794 4.303544 2.898745 2.468646 3.730134 13 O 5.369216 4.380918 3.253816 3.424838 4.627943 14 C 3.777320 2.483715 1.490508 2.544003 3.818700 15 H 4.013156 2.645313 2.151754 3.391480 4.539731 16 H 4.204944 2.935517 2.136298 3.113849 4.333755 17 C 4.310844 3.838257 2.566811 1.505285 2.479064 18 H 4.820176 4.522960 3.353162 2.178176 2.749176 19 H 4.786538 4.412380 3.220837 2.162180 2.854499 6 7 8 9 10 6 C 0.000000 7 H 2.161201 0.000000 8 H 3.402585 2.476219 0.000000 9 H 2.150737 4.300744 4.964002 0.000000 10 H 1.088261 2.490642 4.301119 2.477356 0.000000 11 S 5.351608 6.154698 4.406865 5.053204 6.400472 12 O 4.896140 6.191628 4.957925 4.046223 5.850530 13 O 5.474151 6.299385 4.750652 5.150769 6.457379 14 C 4.302181 4.639113 2.669328 4.703365 5.390330 15 H 4.791638 4.702624 2.432545 5.493266 5.856636 16 H 4.774965 5.001033 2.983025 5.197740 5.839859 17 C 3.778748 5.399395 4.725853 2.651936 4.635387 18 H 4.093905 5.886665 5.454316 2.600832 4.808838 19 H 4.151448 5.850029 5.304187 2.820974 4.910935 11 12 13 14 15 11 S 0.000000 12 O 1.687427 0.000000 13 O 1.464213 2.580845 0.000000 14 C 1.822859 2.635268 2.660617 0.000000 15 H 2.416547 3.615104 2.876216 1.108121 0.000000 16 H 2.401176 2.945038 3.568058 1.109627 1.773424 17 C 2.669408 1.427149 3.063743 3.052273 4.020914 18 H 3.548683 1.985144 4.099612 3.896259 4.940728 19 H 3.006687 2.060908 2.878257 3.696676 4.505288 16 17 18 19 16 H 0.000000 17 C 3.548601 0.000000 18 H 4.157379 1.111043 0.000000 19 H 4.389275 1.111900 1.814045 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 2.958995 -0.859976 -0.128452 2 6 0 1.719736 -1.443730 0.125431 3 6 0 0.559494 -0.652774 0.241983 4 6 0 0.662964 0.740748 0.099052 5 6 0 1.918340 1.319932 -0.159135 6 6 0 3.060219 0.529186 -0.270571 7 1 0 3.847534 -1.482822 -0.218163 8 1 0 1.646941 -2.524816 0.232723 9 1 0 2.000062 2.400472 -0.275384 10 1 0 4.026431 0.988614 -0.469751 11 16 0 -2.202143 -0.385739 0.061342 12 8 0 -1.706200 1.098022 0.693722 13 8 0 -2.228820 -0.316149 -1.400974 14 6 0 -0.727082 -1.343773 0.540072 15 1 0 -0.770422 -2.332397 0.041398 16 1 0 -0.799375 -1.543135 1.629246 17 6 0 -0.512690 1.678228 0.168700 18 1 0 -0.330513 2.517921 0.873075 19 1 0 -0.746066 2.085950 -0.839080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1503971 0.7366197 0.6153097 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 343.1161715727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000673 -0.000490 0.000173 Ang= -0.10 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) = -0.780081056623E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.000025685 0.000013531 -0.000014242 2 6 -0.000039824 0.000026769 0.000046288 3 6 0.000010420 -0.000061647 0.000026776 4 6 -0.000000467 0.000028343 -0.000048314 5 6 -0.000032205 0.000039108 0.000031550 6 6 0.000020531 -0.000040419 -0.000014041 7 1 -0.000006790 -0.000007960 -0.000001042 8 1 -0.000000925 -0.000006124 -0.000016900 9 1 0.000002537 -0.000006624 -0.000009772 10 1 -0.000000686 0.000008785 0.000000433 11 16 -0.000038041 -0.000003549 -0.000150861 12 8 -0.000004004 -0.000025947 -0.000008770 13 8 0.000010379 0.000010261 0.000145121 14 6 0.000032338 0.000032839 0.000017295 15 1 -0.000004380 -0.000025549 -0.000013471 16 1 -0.000001308 -0.000000204 -0.000013953 17 6 0.000036425 -0.000002280 0.000038488 18 1 -0.000003969 0.000012779 -0.000005328 19 1 -0.000005717 0.000007889 -0.000009254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150861 RMS 0.000035703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144287 RMS 0.000017708 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 16 18 19 20 21 22 DE= -1.99D-06 DEPred=-1.08D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 1.2613D+00 1.5815D-01 Trust test= 1.84D+00 RLast= 5.27D-02 DXMaxT set to 7.50D-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 --- 0.00051 0.00438 0.01313 0.01425 0.01609 Eigenvalues --- 0.01781 0.01810 0.02057 0.02117 0.02170 Eigenvalues --- 0.02392 0.04489 0.04757 0.06095 0.07045 Eigenvalues --- 0.07304 0.09712 0.11129 0.11334 0.11996 Eigenvalues --- 0.13375 0.15710 0.16001 0.16004 0.16037 Eigenvalues --- 0.19492 0.21529 0.21999 0.22158 0.22771 Eigenvalues --- 0.24372 0.24905 0.27961 0.32606 0.34787 Eigenvalues --- 0.34823 0.34886 0.35096 0.35351 0.35561 Eigenvalues --- 0.35855 0.35901 0.37258 0.38439 0.38995 Eigenvalues --- 0.42825 0.43793 0.51654 0.52065 0.66024 Eigenvalues --- 1.05613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.68313217D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87024 0.29814 -0.25801 0.03206 0.05757 Iteration 1 RMS(Cart)= 0.00139520 RMS(Int)= 0.00001888 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00001883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 0.00002 -0.00002 0.00004 0.00002 2.63277 R2 2.64576 0.00000 0.00001 0.00001 0.00001 2.64577 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R4 2.66267 -0.00003 0.00004 -0.00013 -0.00009 2.66259 R5 2.05760 0.00000 0.00001 -0.00001 0.00000 2.05760 R6 2.65440 0.00004 -0.00004 0.00010 0.00008 2.65448 R7 2.81665 -0.00002 -0.00004 -0.00004 -0.00008 2.81657 R8 2.65779 -0.00001 0.00002 -0.00002 0.00000 2.65779 R9 2.84458 -0.00001 -0.00006 -0.00003 -0.00008 2.84449 R10 2.63316 0.00003 -0.00001 0.00005 0.00004 2.63320 R11 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05950 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18878 0.00000 -0.00039 0.00004 -0.00036 3.18842 R14 2.76696 -0.00014 0.00001 -0.00016 -0.00016 2.76681 R15 3.44470 0.00001 0.00014 0.00003 0.00017 3.44488 R16 2.69692 0.00001 0.00000 0.00001 0.00001 2.69693 R17 2.09404 0.00003 -0.00004 0.00010 0.00006 2.09411 R18 2.09689 -0.00001 -0.00006 -0.00002 -0.00009 2.09680 R19 2.09957 0.00001 0.00004 0.00001 0.00005 2.09962 R20 2.10119 0.00001 -0.00002 0.00004 0.00002 2.10121 A1 2.09272 0.00000 -0.00001 0.00001 0.00000 2.09271 A2 2.09581 -0.00001 0.00000 -0.00006 -0.00006 2.09576 A3 2.09465 0.00001 0.00000 0.00005 0.00006 2.09471 A4 2.10868 0.00000 0.00000 0.00000 0.00001 2.10869 A5 2.08685 -0.00001 0.00000 -0.00001 -0.00002 2.08683 A6 2.08766 0.00000 0.00000 0.00001 0.00001 2.08766 A7 2.08040 0.00000 0.00001 0.00001 0.00001 2.08041 A8 2.05678 0.00000 0.00010 0.00000 0.00005 2.05682 A9 2.14583 0.00000 -0.00010 -0.00002 -0.00006 2.14577 A10 2.08630 0.00000 -0.00001 0.00000 -0.00002 2.08629 A11 2.15990 -0.00001 0.00010 -0.00001 0.00014 2.16004 A12 2.03661 0.00000 -0.00008 0.00002 -0.00011 2.03650 A13 2.10883 -0.00001 0.00000 -0.00002 -0.00001 2.10882 A14 2.08841 0.00001 0.00001 0.00004 0.00005 2.08845 A15 2.08595 0.00000 -0.00001 -0.00002 -0.00004 2.08591 A16 2.08944 0.00000 0.00001 0.00000 0.00000 2.08944 A17 2.09630 0.00001 0.00000 0.00006 0.00005 2.09635 A18 2.09745 -0.00001 0.00000 -0.00005 -0.00005 2.09739 A19 1.91542 0.00002 0.00065 0.00007 0.00070 1.91612 A20 1.69701 -0.00002 -0.00006 -0.00002 -0.00001 1.69701 A21 1.87759 -0.00001 -0.00020 0.00004 -0.00016 1.87743 A22 2.05489 0.00002 0.00086 0.00004 0.00094 2.05583 A23 1.98484 0.00001 -0.00043 0.00011 -0.00024 1.98459 A24 1.93624 0.00000 0.00010 -0.00006 0.00001 1.93625 A25 1.91329 -0.00001 0.00017 0.00001 0.00017 1.91346 A26 1.89553 -0.00001 0.00004 -0.00007 -0.00006 1.89547 A27 1.87496 0.00000 0.00013 -0.00004 0.00008 1.87503 A28 1.85343 0.00000 0.00002 0.00004 0.00007 1.85350 A29 2.00092 0.00000 0.00031 -0.00001 0.00036 2.00128 A30 1.95191 0.00001 -0.00009 0.00009 -0.00001 1.95190 A31 1.92875 0.00000 0.00008 0.00000 0.00006 1.92882 A32 1.78355 0.00001 0.00001 -0.00002 -0.00002 1.78353 A33 1.88282 -0.00001 -0.00027 -0.00003 -0.00032 1.88250 A34 1.90911 -0.00001 -0.00007 -0.00003 -0.00010 1.90900 D1 0.00010 0.00001 0.00000 0.00018 0.00019 0.00029 D2 3.13916 -0.00001 -0.00033 -0.00012 -0.00045 3.13871 D3 -3.13950 0.00001 0.00014 0.00016 0.00031 -3.13920 D4 -0.00044 -0.00001 -0.00019 -0.00014 -0.00033 -0.00077 D5 -0.00185 0.00000 0.00013 -0.00007 0.00006 -0.00179 D6 -3.14071 0.00000 0.00013 -0.00016 -0.00003 -3.14074 D7 3.13775 0.00000 -0.00001 -0.00005 -0.00005 3.13770 D8 -0.00111 0.00000 -0.00001 -0.00014 -0.00015 -0.00126 D9 -0.00006 -0.00001 -0.00013 -0.00009 -0.00023 -0.00028 D10 -3.12159 -0.00001 -0.00049 -0.00016 -0.00064 -3.12223 D11 -3.13912 0.00001 0.00020 0.00021 0.00041 -3.13871 D12 0.02254 0.00001 -0.00015 0.00015 0.00000 0.02253 D13 0.00174 0.00000 0.00013 -0.00011 0.00002 0.00177 D14 3.11320 0.00000 0.00046 -0.00003 0.00043 3.11363 D15 3.12220 0.00000 0.00050 -0.00004 0.00046 3.12266 D16 -0.04953 0.00000 0.00083 0.00004 0.00087 -0.04866 D17 -2.76146 0.00001 0.00173 -0.00013 0.00162 -2.75984 D18 -0.61869 0.00000 0.00154 -0.00018 0.00137 -0.61732 D19 1.42272 0.00000 0.00173 -0.00016 0.00156 1.42429 D20 0.40100 0.00001 0.00137 -0.00019 0.00119 0.40219 D21 2.54377 0.00000 0.00117 -0.00025 0.00094 2.54471 D22 -1.69800 0.00000 0.00137 -0.00023 0.00113 -1.69687 D23 -0.00354 0.00001 0.00001 0.00023 0.00023 -0.00331 D24 3.13622 0.00000 -0.00025 0.00006 -0.00019 3.13603 D25 -3.11709 0.00001 -0.00030 0.00015 -0.00016 -3.11725 D26 0.02267 -0.00001 -0.00056 -0.00001 -0.00058 0.02209 D27 0.23997 -0.00002 -0.00340 0.00013 -0.00327 0.23670 D28 2.25982 0.00000 -0.00324 0.00016 -0.00307 2.25675 D29 -1.89204 0.00000 -0.00333 0.00018 -0.00316 -1.89520 D30 -2.93097 -0.00001 -0.00308 0.00021 -0.00287 -2.93383 D31 -0.91112 0.00000 -0.00291 0.00024 -0.00266 -0.91379 D32 1.22021 0.00000 -0.00301 0.00026 -0.00276 1.21745 D33 0.00359 -0.00001 -0.00014 -0.00014 -0.00027 0.00331 D34 -3.14074 -0.00001 -0.00013 -0.00005 -0.00018 -3.14092 D35 -3.13617 0.00000 0.00012 0.00003 0.00015 -3.13603 D36 0.00268 0.00001 0.00013 0.00012 0.00025 0.00293 D37 -0.88321 0.00001 -0.00100 -0.00012 -0.00112 -0.88433 D38 1.06551 -0.00001 -0.00108 -0.00007 -0.00111 1.06440 D39 -0.79343 0.00000 -0.00109 0.00020 -0.00090 -0.79433 D40 -2.95839 0.00000 -0.00094 0.00026 -0.00070 -2.95908 D41 1.32706 0.00000 -0.00105 0.00026 -0.00079 1.32627 D42 1.18608 0.00001 -0.00047 0.00028 -0.00019 1.18589 D43 -0.97888 0.00001 -0.00033 0.00034 0.00001 -0.97886 D44 -2.97662 0.00001 -0.00043 0.00034 -0.00008 -2.97670 D45 -0.85241 0.00001 0.00326 -0.00012 0.00313 -0.84928 D46 -2.96746 -0.00001 0.00320 -0.00022 0.00297 -2.96450 D47 1.30436 0.00000 0.00337 -0.00016 0.00322 1.30757 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006190 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-7.965965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720524 -1.063258 0.061298 2 6 0 1.469395 -1.421475 0.558664 3 6 0 0.400867 -0.503076 0.554292 4 6 0 0.608734 0.787640 0.040485 5 6 0 1.875030 1.138670 -0.460871 6 6 0 2.925890 0.223668 -0.450438 7 1 0 3.537202 -1.783308 0.068506 8 1 0 1.315050 -2.424644 0.952858 9 1 0 2.037126 2.137840 -0.864773 10 1 0 3.901577 0.506834 -0.840524 11 16 0 -2.330895 0.013039 0.527472 12 8 0 -1.645610 1.544701 0.704005 13 8 0 -2.504518 -0.291382 -0.894098 14 6 0 -0.901928 -0.947994 1.125485 15 1 0 -1.082582 -2.020210 0.911658 16 1 0 -0.876393 -0.852809 2.230681 17 6 0 -0.467107 1.836846 -0.046027 18 1 0 -0.140021 2.801675 0.397363 19 1 0 -0.767929 2.000148 -1.103941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393203 0.000000 3 C 2.436730 1.408981 0.000000 4 C 2.808186 2.426815 1.404690 0.000000 5 C 2.415783 2.785379 2.428795 1.406444 0.000000 6 C 1.400081 2.417883 2.813073 2.434806 1.393429 7 H 1.088801 2.155691 3.422218 3.896984 3.403089 8 H 2.150258 1.088834 2.164950 3.413220 3.874199 9 H 3.401716 3.875205 3.415483 2.163986 1.089841 10 H 2.161795 3.404645 3.901333 3.420210 2.156442 11 S 5.185804 4.062143 2.780219 3.078731 4.464715 12 O 5.126172 4.303787 2.898943 2.468900 3.730510 13 O 5.367461 4.379454 3.253293 3.424920 4.627438 14 C 3.777292 2.483675 1.490465 2.543963 3.818663 15 H 4.012791 2.644935 2.151750 3.391683 4.539805 16 H 4.205749 2.936281 2.136349 3.113460 4.333679 17 C 4.310813 3.838274 2.566905 1.505242 2.478941 18 H 4.820100 4.522304 3.352397 2.178149 2.750014 19 H 4.786600 4.413319 3.222104 2.162196 2.853229 6 7 8 9 10 6 C 0.000000 7 H 2.161240 0.000000 8 H 3.402588 2.476157 0.000000 9 H 2.150728 4.300772 4.964014 0.000000 10 H 1.088262 2.490753 4.301151 2.477286 0.000000 11 S 5.351117 6.154029 4.406378 5.052992 6.399918 12 O 4.896578 6.192014 4.958138 4.046655 5.850984 13 O 5.472791 6.297209 4.748806 5.150583 6.455855 14 C 4.302152 4.639055 2.669323 4.703353 5.390303 15 H 4.791466 4.702067 2.431852 5.493420 5.856444 16 H 4.775412 5.002065 2.984279 5.197539 5.840370 17 C 3.778666 5.399363 4.725902 2.651815 4.635251 18 H 4.094471 5.886610 5.453459 2.602620 4.809695 19 H 4.150571 5.850071 5.305470 2.818597 4.909547 11 12 13 14 15 11 S 0.000000 12 O 1.687237 0.000000 13 O 1.464130 2.581251 0.000000 14 C 1.822951 2.635192 2.660479 0.000000 15 H 2.416606 3.615067 2.876022 1.108154 0.000000 16 H 2.401289 2.944569 3.567945 1.109581 1.773460 17 C 2.669997 1.427153 3.065881 3.052350 4.021549 18 H 3.548711 1.985147 4.101917 3.894955 4.939989 19 H 3.008817 2.060685 2.882861 3.698626 4.508318 16 17 18 19 16 H 0.000000 17 C 3.547557 0.000000 18 H 4.154341 1.111069 0.000000 19 H 4.389856 1.111910 1.814009 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 2.958543 -0.860339 -0.128650 2 6 0 1.719335 -1.443709 0.126417 3 6 0 0.559333 -0.652513 0.243176 4 6 0 0.662964 0.740963 0.099519 5 6 0 1.918311 1.319791 -0.159612 6 6 0 3.059952 0.528734 -0.271544 7 1 0 3.846836 -1.483475 -0.218782 8 1 0 1.646345 -2.524765 0.233882 9 1 0 2.000193 2.400235 -0.276611 10 1 0 4.026096 0.987919 -0.471619 11 16 0 -2.202010 -0.385533 0.060620 12 8 0 -1.706893 1.098607 0.692251 13 8 0 -2.227484 -0.318102 -1.401735 14 6 0 -0.727306 -1.343110 0.541710 15 1 0 -0.770467 -2.332429 0.044326 16 1 0 -0.800246 -1.540917 1.631078 17 6 0 -0.512264 1.678859 0.169822 18 1 0 -0.330349 2.517116 0.876014 19 1 0 -0.744444 2.088755 -0.837363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1495590 0.7367312 0.6154021 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 343.1144195452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000226 0.000058 0.000020 Ang= 0.03 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) = -0.780082311514E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 0.000029405 0.000027209 -0.000014679 2 6 -0.000026667 -0.000002603 0.000000177 3 6 -0.000000974 -0.000019463 -0.000001502 4 6 0.000016335 0.000016405 -0.000002527 5 6 -0.000034325 0.000010161 0.000003427 6 6 0.000015383 -0.000037507 0.000009443 7 1 -0.000001896 -0.000001887 0.000000790 8 1 0.000004851 -0.000001777 0.000002386 9 1 0.000002199 -0.000001978 0.000000877 10 1 -0.000001080 0.000002493 -0.000000108 11 16 -0.000012621 -0.000027933 -0.000108324 12 8 0.000003871 0.000002011 0.000005096 13 8 0.000007709 0.000019686 0.000098143 14 6 0.000005875 0.000027859 0.000008918 15 1 -0.000003280 -0.000008804 -0.000002370 16 1 0.000000030 0.000001475 -0.000003488 17 6 -0.000004345 -0.000008133 0.000011904 18 1 0.000000898 0.000001409 -0.000002824 19 1 -0.000001366 0.000001376 -0.000005339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108324 RMS 0.000023174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100298 RMS 0.000011266 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 16 18 19 20 21 22 23 DE= -1.25D-07 DEPred=-7.97D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.01D-02 DXMaxT set to 7.50D-01 ITU= 0 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 0.00346 0.01316 0.01418 0.01636 Eigenvalues --- 0.01785 0.01813 0.02060 0.02170 0.02355 Eigenvalues --- 0.02460 0.04441 0.04768 0.06033 0.07035 Eigenvalues --- 0.07119 0.09703 0.11145 0.11314 0.12011 Eigenvalues --- 0.13004 0.15403 0.16001 0.16005 0.16051 Eigenvalues --- 0.19306 0.21258 0.21999 0.22146 0.22776 Eigenvalues --- 0.24384 0.24889 0.27888 0.32466 0.34778 Eigenvalues --- 0.34820 0.34884 0.35074 0.35140 0.35573 Eigenvalues --- 0.35860 0.35946 0.37221 0.38867 0.39117 Eigenvalues --- 0.42939 0.43878 0.51130 0.51710 0.66046 Eigenvalues --- 1.00495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.54984171D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21203 -0.18789 -0.06631 0.02730 0.01488 Iteration 1 RMS(Cart)= 0.00107353 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 0.00002 0.00003 0.00005 0.00008 2.63285 R2 2.64577 -0.00002 -0.00002 -0.00007 -0.00009 2.64568 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66259 0.00000 -0.00006 0.00002 -0.00004 2.66254 R5 2.05760 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65448 0.00001 0.00002 0.00002 0.00005 2.65453 R7 2.81657 0.00000 -0.00002 -0.00001 -0.00003 2.81654 R8 2.65779 -0.00001 -0.00002 -0.00004 -0.00007 2.65773 R9 2.84449 0.00000 -0.00002 0.00002 0.00000 2.84449 R10 2.63320 0.00002 0.00003 0.00005 0.00008 2.63328 R11 2.05950 0.00000 0.00000 0.00000 -0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18842 0.00000 0.00006 -0.00002 0.00004 3.18845 R14 2.76681 -0.00010 -0.00010 -0.00008 -0.00018 2.76663 R15 3.44488 0.00000 0.00004 -0.00003 0.00002 3.44489 R16 2.69693 0.00000 -0.00003 0.00000 -0.00003 2.69690 R17 2.09411 0.00001 -0.00001 0.00001 0.00000 2.09411 R18 2.09680 0.00000 0.00001 -0.00001 -0.00001 2.09680 R19 2.09962 0.00000 0.00001 0.00000 0.00001 2.09963 R20 2.10121 0.00001 0.00003 0.00001 0.00003 2.10124 A1 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09271 A2 2.09576 0.00000 -0.00003 -0.00001 -0.00004 2.09572 A3 2.09471 0.00000 0.00003 0.00002 0.00004 2.09476 A4 2.10869 0.00000 -0.00002 0.00000 -0.00001 2.10868 A5 2.08683 0.00000 -0.00001 -0.00003 -0.00004 2.08679 A6 2.08766 0.00000 0.00002 0.00003 0.00005 2.08772 A7 2.08041 0.00000 0.00003 0.00000 0.00003 2.08044 A8 2.05682 0.00001 0.00016 0.00004 0.00020 2.05702 A9 2.14577 -0.00001 -0.00019 -0.00004 -0.00022 2.14555 A10 2.08629 0.00000 -0.00001 -0.00001 -0.00002 2.08626 A11 2.16004 0.00000 0.00002 0.00000 0.00003 2.16007 A12 2.03650 0.00000 -0.00002 0.00002 -0.00001 2.03649 A13 2.10882 0.00000 -0.00002 0.00002 0.00000 2.10883 A14 2.08845 0.00000 0.00003 0.00001 0.00004 2.08849 A15 2.08591 0.00000 -0.00001 -0.00003 -0.00004 2.08587 A16 2.08944 0.00000 0.00001 0.00001 0.00001 2.08945 A17 2.09635 0.00000 0.00002 0.00001 0.00003 2.09638 A18 2.09739 0.00000 -0.00003 -0.00002 -0.00005 2.09735 A19 1.91612 0.00001 0.00018 0.00005 0.00022 1.91634 A20 1.69701 -0.00001 -0.00033 0.00000 -0.00032 1.69669 A21 1.87743 0.00000 0.00015 0.00002 0.00017 1.87760 A22 2.05583 0.00000 0.00014 0.00006 0.00021 2.05603 A23 1.98459 0.00001 -0.00029 0.00001 -0.00026 1.98433 A24 1.93625 0.00000 0.00015 -0.00001 0.00014 1.93639 A25 1.91346 0.00000 0.00003 0.00000 0.00003 1.91348 A26 1.89547 -0.00001 0.00014 -0.00005 0.00009 1.89556 A27 1.87503 0.00000 -0.00004 0.00004 0.00000 1.87504 A28 1.85350 0.00000 0.00002 0.00000 0.00002 1.85352 A29 2.00128 0.00000 0.00015 0.00008 0.00024 2.00152 A30 1.95190 0.00000 0.00001 -0.00005 -0.00004 1.95186 A31 1.92882 0.00000 -0.00006 0.00000 -0.00006 1.92876 A32 1.78353 0.00000 -0.00002 0.00004 0.00002 1.78355 A33 1.88250 0.00000 -0.00009 -0.00005 -0.00013 1.88236 A34 1.90900 0.00000 0.00000 -0.00003 -0.00003 1.90897 D1 0.00029 0.00000 0.00003 -0.00011 -0.00008 0.00021 D2 3.13871 0.00000 -0.00003 0.00008 0.00005 3.13876 D3 -3.13920 0.00000 0.00004 -0.00010 -0.00005 -3.13925 D4 -0.00077 0.00000 -0.00002 0.00010 0.00008 -0.00069 D5 -0.00179 0.00000 -0.00009 0.00006 -0.00003 -0.00182 D6 -3.14074 0.00000 -0.00008 0.00005 -0.00003 -3.14077 D7 3.13770 0.00000 -0.00011 0.00004 -0.00006 3.13764 D8 -0.00126 0.00000 -0.00009 0.00004 -0.00006 -0.00131 D9 -0.00028 0.00000 0.00011 0.00003 0.00014 -0.00014 D10 -3.12223 0.00000 0.00009 0.00015 0.00024 -3.12199 D11 -3.13871 0.00000 0.00017 -0.00016 0.00001 -3.13870 D12 0.02253 0.00000 0.00016 -0.00005 0.00011 0.02264 D13 0.00177 0.00000 -0.00018 0.00009 -0.00009 0.00168 D14 3.11363 0.00000 -0.00026 0.00012 -0.00014 3.11349 D15 3.12266 0.00000 -0.00016 -0.00003 -0.00019 3.12247 D16 -0.04866 0.00000 -0.00024 0.00000 -0.00024 -0.04890 D17 -2.75984 0.00000 0.00169 0.00010 0.00179 -2.75805 D18 -0.61732 0.00000 0.00178 0.00003 0.00181 -0.61551 D19 1.42429 0.00000 0.00191 0.00003 0.00194 1.42623 D20 0.40219 0.00001 0.00167 0.00021 0.00189 0.40408 D21 2.54471 0.00000 0.00176 0.00015 0.00191 2.54662 D22 -1.69687 0.00000 0.00189 0.00015 0.00204 -1.69483 D23 -0.00331 0.00000 0.00012 -0.00014 -0.00002 -0.00333 D24 3.13603 0.00000 0.00005 -0.00003 0.00002 3.13605 D25 -3.11725 0.00000 0.00020 -0.00017 0.00003 -3.11722 D26 0.02209 0.00000 0.00012 -0.00005 0.00007 0.02216 D27 0.23670 0.00000 -0.00127 -0.00029 -0.00155 0.23515 D28 2.25675 0.00000 -0.00118 -0.00021 -0.00139 2.25535 D29 -1.89520 0.00000 -0.00122 -0.00029 -0.00151 -1.89671 D30 -2.93383 0.00000 -0.00135 -0.00026 -0.00160 -2.93544 D31 -0.91379 0.00000 -0.00126 -0.00019 -0.00145 -0.91523 D32 1.21745 0.00000 -0.00130 -0.00026 -0.00156 1.21589 D33 0.00331 0.00000 0.00002 0.00007 0.00008 0.00340 D34 -3.14092 0.00000 0.00000 0.00008 0.00008 -3.14084 D35 -3.13603 0.00000 0.00009 -0.00005 0.00004 -3.13598 D36 0.00293 0.00000 0.00007 -0.00004 0.00004 0.00296 D37 -0.88433 0.00000 0.00011 -0.00018 -0.00007 -0.88441 D38 1.06440 0.00000 0.00017 -0.00014 0.00003 1.06444 D39 -0.79433 -0.00001 -0.00148 -0.00015 -0.00164 -0.79596 D40 -2.95908 0.00000 -0.00158 -0.00011 -0.00169 -2.96078 D41 1.32627 0.00000 -0.00166 -0.00011 -0.00177 1.32450 D42 1.18589 0.00000 -0.00139 -0.00009 -0.00148 1.18442 D43 -0.97886 0.00000 -0.00148 -0.00005 -0.00153 -0.98040 D44 -2.97670 0.00000 -0.00156 -0.00005 -0.00161 -2.97830 D45 -0.84928 0.00000 0.00111 0.00034 0.00145 -0.84784 D46 -2.96450 0.00000 0.00103 0.00032 0.00135 -2.96314 D47 1.30757 0.00000 0.00107 0.00036 0.00144 1.30901 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004377 0.001800 NO RMS Displacement 0.001074 0.001200 YES Predicted change in Energy=-2.608352D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720307 -1.063437 0.060771 2 6 0 1.469215 -1.421630 0.558363 3 6 0 0.400828 -0.503100 0.554455 4 6 0 0.608675 0.787684 0.040744 5 6 0 1.874853 1.138638 -0.460867 6 6 0 2.925665 0.223515 -0.450774 7 1 0 3.536886 -1.783599 0.067674 8 1 0 1.314915 -2.424848 0.952459 9 1 0 2.036992 2.137831 -0.864682 10 1 0 3.901284 0.506704 -0.841010 11 16 0 -2.330819 0.012229 0.525975 12 8 0 -1.646382 1.544228 0.703065 13 8 0 -2.502780 -0.292756 -0.895579 14 6 0 -0.901906 -0.947605 1.126064 15 1 0 -1.082235 -2.020223 0.913974 16 1 0 -0.876724 -0.850542 2.231100 17 6 0 -0.467089 1.836993 -0.045449 18 1 0 -0.140301 2.801317 0.399273 19 1 0 -0.766968 2.001506 -1.103462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393245 0.000000 3 C 2.436736 1.408958 0.000000 4 C 2.808209 2.426835 1.404715 0.000000 5 C 2.415788 2.785380 2.428772 1.406410 0.000000 6 C 1.400034 2.417872 2.813051 2.434814 1.393470 7 H 1.088799 2.155704 3.422206 3.897005 3.403113 8 H 2.150273 1.088837 2.164965 3.413263 3.874203 9 H 3.401690 3.875202 3.415479 2.163974 1.089836 10 H 2.161772 3.404655 3.901309 3.420192 2.156449 11 S 5.185300 4.061682 2.779977 3.078539 4.464339 12 O 5.126444 4.303975 2.899088 2.469071 3.730729 13 O 5.365556 4.377790 3.252350 3.424208 4.626179 14 C 3.777392 2.483787 1.490449 2.543817 3.818527 15 H 4.012819 2.644744 2.151834 3.392057 4.540149 16 H 4.206457 2.937281 2.136351 3.112532 4.332978 17 C 4.310831 3.838292 2.566944 1.505239 2.478904 18 H 4.820165 4.522072 3.352026 2.178125 2.750489 19 H 4.786481 4.413620 3.222653 2.162166 2.852488 6 7 8 9 10 6 C 0.000000 7 H 2.161223 0.000000 8 H 3.402558 2.476126 0.000000 9 H 2.150736 4.300765 4.964014 0.000000 10 H 1.088261 2.490779 4.301143 2.477240 0.000000 11 S 5.350635 6.153454 4.405974 5.052710 6.399395 12 O 4.896860 6.192288 4.958330 4.046905 5.851258 13 O 5.471051 6.295080 4.747194 5.149586 6.454002 14 C 4.302120 4.639176 2.669584 4.703201 5.390271 15 H 4.791675 4.701967 2.431363 5.493870 5.856687 16 H 4.775375 5.003095 2.986074 5.196535 5.840320 17 C 3.778674 5.399380 4.725954 2.651805 4.635220 18 H 4.094850 5.886690 5.453116 2.603537 4.810194 19 H 4.150035 5.849935 5.306002 2.817409 4.908757 11 12 13 14 15 11 S 0.000000 12 O 1.687257 0.000000 13 O 1.464037 2.581393 0.000000 14 C 1.822959 2.634844 2.660576 0.000000 15 H 2.416685 3.614976 2.876903 1.108156 0.000000 16 H 2.401295 2.943160 3.568095 1.109576 1.773473 17 C 2.670164 1.427136 3.066364 3.052129 4.022065 18 H 3.548723 1.985156 4.102589 3.893929 4.939576 19 H 3.009638 2.060586 2.884423 3.699494 4.510404 16 17 18 19 16 H 0.000000 17 C 3.545887 0.000000 18 H 4.151384 1.111076 0.000000 19 H 4.389252 1.111928 1.814007 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 2.958222 -0.860422 -0.128906 2 6 0 1.719033 -1.443695 0.126695 3 6 0 0.559175 -0.652393 0.243894 4 6 0 0.662826 0.741080 0.099974 5 6 0 1.918082 1.319759 -0.159742 6 6 0 3.059660 0.528583 -0.271979 7 1 0 3.846410 -1.483664 -0.219323 8 1 0 1.646057 -2.524737 0.234345 9 1 0 2.000039 2.400171 -0.276933 10 1 0 4.025745 0.987722 -0.472438 11 16 0 -2.201844 -0.385623 0.059837 12 8 0 -1.707492 1.098756 0.691557 13 8 0 -2.225792 -0.318968 -1.402486 14 6 0 -0.727481 -1.342554 0.543279 15 1 0 -0.770527 -2.332814 0.047756 16 1 0 -0.800837 -1.538262 1.632993 17 6 0 -0.512305 1.679076 0.170528 18 1 0 -0.330601 2.516643 0.877603 19 1 0 -0.743783 2.089998 -0.836421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490145 0.7368695 0.6155404 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 343.1195820085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 0.000065 -0.000013 Ang= 0.02 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) = -0.780082664942E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 0.000005581 0.000002837 -0.000004911 2 6 -0.000017125 0.000004951 0.000005402 3 6 0.000004834 -0.000019983 0.000003113 4 6 0.000009922 0.000009231 -0.000002255 5 6 -0.000009616 0.000003896 0.000002586 6 6 0.000006278 -0.000005741 0.000001043 7 1 -0.000000715 -0.000001639 0.000001037 8 1 0.000000608 0.000001212 -0.000001052 9 1 0.000001453 -0.000000091 -0.000000743 10 1 0.000000057 0.000001922 -0.000001211 11 16 -0.000001358 -0.000008938 -0.000040918 12 8 -0.000004259 0.000000860 0.000005401 13 8 0.000003064 0.000008079 0.000036826 14 6 0.000004290 0.000002615 0.000000360 15 1 -0.000000514 0.000001010 0.000000843 16 1 0.000000522 -0.000000021 -0.000001573 17 6 -0.000004071 0.000000909 -0.000003784 18 1 0.000000913 -0.000001322 -0.000000923 19 1 0.000000136 0.000000214 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040918 RMS 0.000008920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037800 RMS 0.000004403 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 16 18 19 20 21 22 23 24 DE= -3.53D-08 DEPred=-2.61D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.61D-03 DXMaxT set to 7.50D-01 ITU= 0 0 1 1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00041 0.00370 0.01314 0.01426 0.01646 Eigenvalues --- 0.01787 0.01814 0.02067 0.02169 0.02370 Eigenvalues --- 0.02560 0.04405 0.04806 0.06057 0.06955 Eigenvalues --- 0.07066 0.09703 0.11028 0.11308 0.11972 Eigenvalues --- 0.13107 0.15008 0.16001 0.16007 0.16069 Eigenvalues --- 0.19355 0.20992 0.22004 0.22208 0.22752 Eigenvalues --- 0.24381 0.24897 0.27995 0.32097 0.34789 Eigenvalues --- 0.34820 0.34872 0.34989 0.35090 0.35590 Eigenvalues --- 0.35857 0.35962 0.37277 0.38415 0.39809 Eigenvalues --- 0.42318 0.44139 0.50431 0.51695 0.66070 Eigenvalues --- 0.88027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.56273816D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13896 -0.07633 -0.06031 -0.01660 0.01428 Iteration 1 RMS(Cart)= 0.00036749 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00001 0.00002 0.00001 0.00003 2.63288 R2 2.64568 0.00000 -0.00002 0.00000 -0.00001 2.64567 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66254 -0.00001 -0.00003 -0.00003 -0.00006 2.66249 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65453 0.00001 0.00002 0.00001 0.00003 2.65456 R7 2.81654 -0.00001 -0.00001 -0.00001 -0.00002 2.81652 R8 2.65773 0.00000 -0.00002 -0.00001 -0.00002 2.65770 R9 2.84449 0.00000 0.00000 0.00001 0.00001 2.84450 R10 2.63328 0.00001 0.00002 0.00001 0.00003 2.63330 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 3.18845 0.00000 0.00003 -0.00001 0.00002 3.18847 R14 2.76663 -0.00004 -0.00005 -0.00002 -0.00007 2.76655 R15 3.44489 0.00000 0.00001 0.00000 0.00001 3.44490 R16 2.69690 0.00000 -0.00001 0.00001 0.00000 2.69690 R17 2.09411 0.00000 -0.00001 -0.00001 -0.00001 2.09410 R18 2.09680 0.00000 0.00000 0.00000 0.00000 2.09679 R19 2.09963 0.00000 0.00000 -0.00001 0.00000 2.09963 R20 2.10124 0.00000 0.00001 -0.00001 0.00000 2.10124 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09572 0.00000 -0.00001 -0.00001 -0.00002 2.09570 A3 2.09476 0.00000 0.00001 0.00001 0.00002 2.09478 A4 2.10868 0.00000 -0.00001 0.00000 -0.00001 2.10867 A5 2.08679 0.00000 -0.00001 0.00000 -0.00001 2.08678 A6 2.08772 0.00000 0.00001 0.00000 0.00001 2.08773 A7 2.08044 0.00000 0.00001 0.00000 0.00002 2.08045 A8 2.05702 0.00000 0.00007 -0.00001 0.00006 2.05708 A9 2.14555 0.00000 -0.00008 0.00001 -0.00007 2.14548 A10 2.08626 0.00000 -0.00001 0.00000 -0.00001 2.08626 A11 2.16007 0.00000 0.00001 -0.00001 0.00000 2.16007 A12 2.03649 0.00000 -0.00001 0.00001 0.00001 2.03649 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10882 A14 2.08849 0.00000 0.00001 0.00001 0.00002 2.08851 A15 2.08587 0.00000 -0.00001 -0.00001 -0.00002 2.08585 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09638 0.00000 0.00001 0.00001 0.00002 2.09641 A18 2.09735 0.00000 -0.00002 -0.00001 -0.00002 2.09732 A19 1.91634 0.00000 0.00006 0.00000 0.00006 1.91640 A20 1.69669 0.00000 -0.00012 0.00001 -0.00011 1.69658 A21 1.87760 0.00000 0.00007 0.00000 0.00007 1.87767 A22 2.05603 0.00000 0.00006 -0.00004 0.00002 2.05606 A23 1.98433 0.00000 -0.00011 0.00001 -0.00010 1.98423 A24 1.93639 0.00000 0.00006 0.00000 0.00006 1.93645 A25 1.91348 0.00000 0.00001 -0.00001 0.00000 1.91349 A26 1.89556 0.00000 0.00005 -0.00001 0.00004 1.89560 A27 1.87504 0.00000 -0.00001 0.00001 0.00000 1.87504 A28 1.85352 0.00000 0.00001 -0.00001 0.00000 1.85352 A29 2.00152 0.00000 0.00008 -0.00001 0.00007 2.00159 A30 1.95186 0.00000 -0.00001 -0.00002 -0.00003 1.95184 A31 1.92876 0.00000 -0.00002 0.00001 -0.00001 1.92875 A32 1.78355 0.00000 0.00000 0.00001 0.00001 1.78356 A33 1.88236 0.00000 -0.00005 0.00002 -0.00003 1.88233 A34 1.90897 0.00000 0.00000 0.00000 -0.00001 1.90896 D1 0.00021 0.00000 0.00000 0.00003 0.00003 0.00024 D2 3.13876 0.00000 0.00000 0.00001 0.00001 3.13877 D3 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00069 0.00000 0.00001 -0.00001 -0.00001 -0.00070 D5 -0.00182 0.00000 -0.00003 -0.00001 -0.00004 -0.00186 D6 -3.14077 0.00000 -0.00003 0.00002 -0.00002 -3.14078 D7 3.13764 0.00000 -0.00004 0.00001 -0.00002 3.13761 D8 -0.00131 0.00000 -0.00003 0.00004 0.00000 -0.00131 D9 -0.00014 0.00000 0.00005 -0.00004 0.00001 -0.00013 D10 -3.12199 0.00000 0.00006 -0.00003 0.00003 -3.12196 D11 -3.13870 0.00000 0.00005 -0.00002 0.00003 -3.13867 D12 0.02264 0.00000 0.00006 -0.00001 0.00005 0.02270 D13 0.00168 0.00000 -0.00007 0.00003 -0.00004 0.00164 D14 3.11349 0.00000 -0.00010 0.00000 -0.00010 3.11340 D15 3.12247 0.00000 -0.00008 0.00002 -0.00006 3.12241 D16 -0.04890 0.00000 -0.00011 -0.00001 -0.00012 -0.04902 D17 -2.75805 0.00000 0.00071 -0.00009 0.00063 -2.75743 D18 -0.61551 0.00000 0.00075 -0.00010 0.00065 -0.61486 D19 1.42623 0.00000 0.00080 -0.00011 0.00069 1.42692 D20 0.40408 0.00000 0.00073 -0.00008 0.00065 0.40473 D21 2.54662 0.00000 0.00076 -0.00009 0.00067 2.54730 D22 -1.69483 0.00000 0.00081 -0.00010 0.00071 -1.69411 D23 -0.00333 0.00000 0.00003 -0.00001 0.00003 -0.00330 D24 3.13605 0.00000 0.00002 -0.00002 0.00000 3.13605 D25 -3.11722 0.00000 0.00006 0.00002 0.00008 -3.11714 D26 0.02216 0.00000 0.00005 0.00001 0.00006 0.02222 D27 0.23515 0.00000 -0.00056 0.00012 -0.00044 0.23471 D28 2.25535 0.00000 -0.00051 0.00011 -0.00040 2.25495 D29 -1.89671 0.00000 -0.00054 0.00010 -0.00044 -1.89715 D30 -2.93544 0.00000 -0.00059 0.00009 -0.00050 -2.93594 D31 -0.91523 0.00000 -0.00054 0.00008 -0.00046 -0.91570 D32 1.21589 0.00000 -0.00057 0.00007 -0.00050 1.21539 D33 0.00340 0.00000 0.00002 0.00000 0.00001 0.00341 D34 -3.14084 0.00000 0.00001 -0.00002 -0.00001 -3.14085 D35 -3.13598 0.00000 0.00003 0.00001 0.00004 -3.13594 D36 0.00296 0.00000 0.00003 -0.00001 0.00001 0.00298 D37 -0.88441 0.00000 0.00000 0.00003 0.00003 -0.88438 D38 1.06444 0.00000 0.00004 0.00004 0.00008 1.06451 D39 -0.79596 0.00000 -0.00064 0.00005 -0.00058 -0.79655 D40 -2.96078 0.00000 -0.00067 0.00005 -0.00062 -2.96140 D41 1.32450 0.00000 -0.00071 0.00006 -0.00064 1.32386 D42 1.18442 0.00000 -0.00060 0.00006 -0.00054 1.18388 D43 -0.98040 0.00000 -0.00064 0.00006 -0.00058 -0.98097 D44 -2.97830 0.00000 -0.00067 0.00007 -0.00060 -2.97890 D45 -0.84784 0.00000 0.00052 -0.00012 0.00040 -0.84744 D46 -2.96314 0.00000 0.00049 -0.00010 0.00039 -2.96275 D47 1.30901 0.00000 0.00051 -0.00010 0.00040 1.30941 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-4.045408D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,17) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.823 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1096 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1111 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9032 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.076 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0207 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8184 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.564 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6174 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2002 -DE/DX = 0.0 ! ! A8 A(2,3,14) 117.8585 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.931 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5342 -DE/DX = 0.0 ! ! A11 A(3,4,17) 123.763 -DE/DX = 0.0 ! ! A12 A(5,4,17) 116.6823 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8269 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6616 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5113 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7168 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.114 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.169 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.7981 -DE/DX = 0.0 ! ! A20 A(12,11,14) 97.213 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.5787 -DE/DX = 0.0 ! ! A22 A(11,12,17) 117.8021 -DE/DX = 0.0 ! ! A23 A(3,14,11) 113.6936 -DE/DX = 0.0 ! ! A24 A(3,14,15) 110.947 -DE/DX = 0.0 ! ! A25 A(3,14,16) 109.6346 -DE/DX = 0.0 ! ! A26 A(11,14,15) 108.6075 -DE/DX = 0.0 ! ! A27 A(11,14,16) 107.4316 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1988 -DE/DX = 0.0 ! ! A29 A(4,17,12) 114.6786 -DE/DX = 0.0 ! ! A30 A(4,17,18) 111.8335 -DE/DX = 0.0 ! ! A31 A(4,17,19) 110.5098 -DE/DX = 0.0 ! ! A32 A(12,17,18) 102.19 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.8515 -DE/DX = 0.0 ! ! A34 A(18,17,19) 109.3759 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0119 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.8379 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.8657 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1043 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9528 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7733 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0752 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0082 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -178.8768 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8341 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 1.2973 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.096 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) 178.39 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 178.9042 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -2.8018 -DE/DX = 0.0 ! ! D17 D(2,3,14,11) -158.0248 -DE/DX = 0.0 ! ! D18 D(2,3,14,15) -35.266 -DE/DX = 0.0 ! ! D19 D(2,3,14,16) 81.7169 -DE/DX = 0.0 ! ! D20 D(4,3,14,11) 23.1519 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) 145.9107 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) -97.1065 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1908 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.6824 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) -178.6035 -DE/DX = 0.0 ! ! D26 D(17,4,5,9) 1.2697 -DE/DX = 0.0 ! ! D27 D(3,4,17,12) 13.473 -DE/DX = 0.0 ! ! D28 D(3,4,17,18) 129.2222 -DE/DX = 0.0 ! ! D29 D(3,4,17,19) -108.6734 -DE/DX = 0.0 ! ! D30 D(5,4,17,12) -168.1883 -DE/DX = 0.0 ! ! D31 D(5,4,17,18) -52.439 -DE/DX = 0.0 ! ! D32 D(5,4,17,19) 69.6654 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1947 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9568 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.6786 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1698 -DE/DX = 0.0 ! ! D37 D(13,11,12,17) -50.6729 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 60.9877 -DE/DX = 0.0 ! ! D39 D(12,11,14,3) -45.6054 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -169.6401 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 75.8883 -DE/DX = 0.0 ! ! D42 D(13,11,14,3) 67.8621 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) -56.1726 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) -170.6442 -DE/DX = 0.0 ! ! D45 D(11,12,17,4) -48.5775 -DE/DX = 0.0 ! ! D46 D(11,12,17,18) -169.7755 -DE/DX = 0.0 ! ! D47 D(11,12,17,19) 75.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720307 -1.063437 0.060771 2 6 0 1.469215 -1.421630 0.558363 3 6 0 0.400828 -0.503100 0.554455 4 6 0 0.608675 0.787684 0.040744 5 6 0 1.874853 1.138638 -0.460867 6 6 0 2.925665 0.223515 -0.450774 7 1 0 3.536886 -1.783599 0.067674 8 1 0 1.314915 -2.424848 0.952459 9 1 0 2.036992 2.137831 -0.864682 10 1 0 3.901284 0.506704 -0.841010 11 16 0 -2.330819 0.012229 0.525975 12 8 0 -1.646382 1.544228 0.703065 13 8 0 -2.502780 -0.292756 -0.895579 14 6 0 -0.901906 -0.947605 1.126064 15 1 0 -1.082235 -2.020223 0.913974 16 1 0 -0.876724 -0.850542 2.231100 17 6 0 -0.467089 1.836993 -0.045449 18 1 0 -0.140301 2.801317 0.399273 19 1 0 -0.766968 2.001506 -1.103462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393245 0.000000 3 C 2.436736 1.408958 0.000000 4 C 2.808209 2.426835 1.404715 0.000000 5 C 2.415788 2.785380 2.428772 1.406410 0.000000 6 C 1.400034 2.417872 2.813051 2.434814 1.393470 7 H 1.088799 2.155704 3.422206 3.897005 3.403113 8 H 2.150273 1.088837 2.164965 3.413263 3.874203 9 H 3.401690 3.875202 3.415479 2.163974 1.089836 10 H 2.161772 3.404655 3.901309 3.420192 2.156449 11 S 5.185300 4.061682 2.779977 3.078539 4.464339 12 O 5.126444 4.303975 2.899088 2.469071 3.730729 13 O 5.365556 4.377790 3.252350 3.424208 4.626179 14 C 3.777392 2.483787 1.490449 2.543817 3.818527 15 H 4.012819 2.644744 2.151834 3.392057 4.540149 16 H 4.206457 2.937281 2.136351 3.112532 4.332978 17 C 4.310831 3.838292 2.566944 1.505239 2.478904 18 H 4.820165 4.522072 3.352026 2.178125 2.750489 19 H 4.786481 4.413620 3.222653 2.162166 2.852488 6 7 8 9 10 6 C 0.000000 7 H 2.161223 0.000000 8 H 3.402558 2.476126 0.000000 9 H 2.150736 4.300765 4.964014 0.000000 10 H 1.088261 2.490779 4.301143 2.477240 0.000000 11 S 5.350635 6.153454 4.405974 5.052710 6.399395 12 O 4.896860 6.192288 4.958330 4.046905 5.851258 13 O 5.471051 6.295080 4.747194 5.149586 6.454002 14 C 4.302120 4.639176 2.669584 4.703201 5.390271 15 H 4.791675 4.701967 2.431363 5.493870 5.856687 16 H 4.775375 5.003095 2.986074 5.196535 5.840320 17 C 3.778674 5.399380 4.725954 2.651805 4.635220 18 H 4.094850 5.886690 5.453116 2.603537 4.810194 19 H 4.150035 5.849935 5.306002 2.817409 4.908757 11 12 13 14 15 11 S 0.000000 12 O 1.687257 0.000000 13 O 1.464037 2.581393 0.000000 14 C 1.822959 2.634844 2.660576 0.000000 15 H 2.416685 3.614976 2.876903 1.108156 0.000000 16 H 2.401295 2.943160 3.568095 1.109576 1.773473 17 C 2.670164 1.427136 3.066364 3.052129 4.022065 18 H 3.548723 1.985156 4.102589 3.893929 4.939576 19 H 3.009638 2.060586 2.884423 3.699494 4.510404 16 17 18 19 16 H 0.000000 17 C 3.545887 0.000000 18 H 4.151384 1.111076 0.000000 19 H 4.389252 1.111928 1.814007 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 2.958222 -0.860422 -0.128906 2 6 0 1.719033 -1.443695 0.126695 3 6 0 0.559175 -0.652393 0.243894 4 6 0 0.662826 0.741080 0.099974 5 6 0 1.918082 1.319759 -0.159742 6 6 0 3.059660 0.528583 -0.271979 7 1 0 3.846410 -1.483664 -0.219323 8 1 0 1.646057 -2.524737 0.234345 9 1 0 2.000039 2.400171 -0.276933 10 1 0 4.025745 0.987722 -0.472438 11 16 0 -2.201844 -0.385623 0.059837 12 8 0 -1.707492 1.098756 0.691557 13 8 0 -2.225792 -0.318968 -1.402486 14 6 0 -0.727481 -1.342554 0.543279 15 1 0 -0.770527 -2.332814 0.047756 16 1 0 -0.800837 -1.538262 1.632993 17 6 0 -0.512305 1.679076 0.170528 18 1 0 -0.330601 2.516643 0.877603 19 1 0 -0.743783 2.089998 -0.836421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490145 0.7368695 0.6155404 ********************************************************************** 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 -- -1.16458 -1.10358 -1.06583 -1.00318 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78519 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17054 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201231 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 4.092859 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142129 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158022 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847929 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784081 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572228 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691629 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606976 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807102 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.805169 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019429 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844774 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852894 Mulliken charges: 1 1 C -0.119037 2 C -0.201231 3 C 0.103066 4 C -0.092859 5 C -0.142129 6 C -0.158022 7 H 0.145600 8 H 0.152071 9 H 0.147640 10 H 0.149183 11 S 1.215919 12 O -0.572228 13 O -0.691629 14 C -0.606976 15 H 0.192898 16 H 0.194831 17 C -0.019429 18 H 0.155226 19 H 0.147106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049160 3 C 0.103066 4 C -0.092859 5 C 0.005511 6 C -0.008839 11 S 1.215919 12 O -0.572228 13 O -0.691629 14 C -0.219247 17 C 0.282903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4449 Y= -0.9236 Z= 2.6667 Tot= 3.1705 N-N= 3.431195820085D+02 E-N=-6.145698177476D+02 KE=-3.440773603048D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|XY3513|28-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.720306605,-1.0634367693,0.0607709049|C,1.469215 1613,-1.4216297506,0.5583634986|C,0.4008281868,-0.5031003869,0.5544547 802|C,0.6086745822,0.7876842711,0.0407435701|C,1.8748525115,1.13863784 76,-0.460867418|C,2.9256645495,0.2235149305,-0.4507741377|H,3.53688614 2,-1.7835990264,0.0676738441|H,1.3149146959,-2.4248477978,0.9524591667 |H,2.0369920398,2.1378307315,-0.8646818905|H,3.9012836194,0.5067038999 ,-0.841009698|S,-2.3308188548,0.0122290711,0.5259752184|O,-1.646382427 7,1.5442279254,0.7030654525|O,-2.5027798223,-0.2927561136,-0.895579111 4|C,-0.9019059717,-0.9476048486,1.1260641323|H,-1.0822347144,-2.020222 8507,0.9139741318|H,-0.8767239892,-0.8505422592,2.2311000138|C,-0.4670 893139,1.8369927039,-0.0454485164|H,-0.1403013329,2.8013174625,0.39927 30524|H,-0.7669682264,2.0015063495,-1.1034620938||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0780083|RMSD=5.760e-009|RMSF=8.920e-006|Dipole=0. 6422624,-0.1454393,1.0593547|PG=C01 [X(C8H8O2S1)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 20:11:47 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.720306605,-1.0634367693,0.0607709049 C,0,1.4692151613,-1.4216297506,0.5583634986 C,0,0.4008281868,-0.5031003869,0.5544547802 C,0,0.6086745822,0.7876842711,0.0407435701 C,0,1.8748525115,1.1386378476,-0.460867418 C,0,2.9256645495,0.2235149305,-0.4507741377 H,0,3.536886142,-1.7835990264,0.0676738441 H,0,1.3149146959,-2.4248477978,0.9524591667 H,0,2.0369920398,2.1378307315,-0.8646818905 H,0,3.9012836194,0.5067038999,-0.841009698 S,0,-2.3308188548,0.0122290711,0.5259752184 O,0,-1.6463824277,1.5442279254,0.7030654525 O,0,-2.5027798223,-0.2927561136,-0.8955791114 C,0,-0.9019059717,-0.9476048486,1.1260641323 H,0,-1.0822347144,-2.0202228507,0.9139741318 H,0,-0.8767239892,-0.8505422592,2.2311000138 C,0,-0.4670893139,1.8369927039,-0.0454485164 H,0,-0.1403013329,2.8013174625,0.3992730524 H,0,-0.7669682264,2.0015063495,-1.1034620938 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6873 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.464 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.823 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1082 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1096 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1111 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1119 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9032 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.076 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0207 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8184 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.564 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6174 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2002 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 117.8585 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 122.931 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5342 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 123.763 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 116.6823 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8269 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6616 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5113 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7168 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.114 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.169 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.7981 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 97.213 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.5787 calculate D2E/DX2 analytically ! ! A22 A(11,12,17) 117.8021 calculate D2E/DX2 analytically ! ! A23 A(3,14,11) 113.6936 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 110.947 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 109.6346 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 108.6075 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 107.4316 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 106.1988 calculate D2E/DX2 analytically ! ! A29 A(4,17,12) 114.6786 calculate D2E/DX2 analytically ! ! A30 A(4,17,18) 111.8335 calculate D2E/DX2 analytically ! ! A31 A(4,17,19) 110.5098 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 102.19 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.8515 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 109.3759 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0119 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.8379 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.8657 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0397 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1043 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9528 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7733 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0752 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0082 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -178.8768 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.8341 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 1.2973 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.096 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) 178.39 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 178.9042 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) -2.8018 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,11) -158.0248 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,15) -35.266 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,16) 81.7169 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,11) 23.1519 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) 145.9107 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) -97.1065 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1908 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.6824 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) -178.6035 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,9) 1.2697 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,12) 13.473 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,18) 129.2222 calculate D2E/DX2 analytically ! ! D29 D(3,4,17,19) -108.6734 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,12) -168.1883 calculate D2E/DX2 analytically ! ! D31 D(5,4,17,18) -52.439 calculate D2E/DX2 analytically ! ! D32 D(5,4,17,19) 69.6654 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1947 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9568 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.6786 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1698 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,17) -50.6729 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 60.9877 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,3) -45.6054 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -169.6401 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 75.8883 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,3) 67.8621 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) -56.1726 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) -170.6442 calculate D2E/DX2 analytically ! ! D45 D(11,12,17,4) -48.5775 calculate D2E/DX2 analytically ! ! D46 D(11,12,17,18) -169.7755 calculate D2E/DX2 analytically ! ! D47 D(11,12,17,19) 75.0006 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 2.720307 -1.063437 0.060771 2 6 0 1.469215 -1.421630 0.558363 3 6 0 0.400828 -0.503100 0.554455 4 6 0 0.608675 0.787684 0.040744 5 6 0 1.874853 1.138638 -0.460867 6 6 0 2.925665 0.223515 -0.450774 7 1 0 3.536886 -1.783599 0.067674 8 1 0 1.314915 -2.424848 0.952459 9 1 0 2.036992 2.137831 -0.864682 10 1 0 3.901284 0.506704 -0.841010 11 16 0 -2.330819 0.012229 0.525975 12 8 0 -1.646382 1.544228 0.703065 13 8 0 -2.502780 -0.292756 -0.895579 14 6 0 -0.901906 -0.947605 1.126064 15 1 0 -1.082235 -2.020223 0.913974 16 1 0 -0.876724 -0.850542 2.231100 17 6 0 -0.467089 1.836993 -0.045449 18 1 0 -0.140301 2.801317 0.399273 19 1 0 -0.766968 2.001506 -1.103462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393245 0.000000 3 C 2.436736 1.408958 0.000000 4 C 2.808209 2.426835 1.404715 0.000000 5 C 2.415788 2.785380 2.428772 1.406410 0.000000 6 C 1.400034 2.417872 2.813051 2.434814 1.393470 7 H 1.088799 2.155704 3.422206 3.897005 3.403113 8 H 2.150273 1.088837 2.164965 3.413263 3.874203 9 H 3.401690 3.875202 3.415479 2.163974 1.089836 10 H 2.161772 3.404655 3.901309 3.420192 2.156449 11 S 5.185300 4.061682 2.779977 3.078539 4.464339 12 O 5.126444 4.303975 2.899088 2.469071 3.730729 13 O 5.365556 4.377790 3.252350 3.424208 4.626179 14 C 3.777392 2.483787 1.490449 2.543817 3.818527 15 H 4.012819 2.644744 2.151834 3.392057 4.540149 16 H 4.206457 2.937281 2.136351 3.112532 4.332978 17 C 4.310831 3.838292 2.566944 1.505239 2.478904 18 H 4.820165 4.522072 3.352026 2.178125 2.750489 19 H 4.786481 4.413620 3.222653 2.162166 2.852488 6 7 8 9 10 6 C 0.000000 7 H 2.161223 0.000000 8 H 3.402558 2.476126 0.000000 9 H 2.150736 4.300765 4.964014 0.000000 10 H 1.088261 2.490779 4.301143 2.477240 0.000000 11 S 5.350635 6.153454 4.405974 5.052710 6.399395 12 O 4.896860 6.192288 4.958330 4.046905 5.851258 13 O 5.471051 6.295080 4.747194 5.149586 6.454002 14 C 4.302120 4.639176 2.669584 4.703201 5.390271 15 H 4.791675 4.701967 2.431363 5.493870 5.856687 16 H 4.775375 5.003095 2.986074 5.196535 5.840320 17 C 3.778674 5.399380 4.725954 2.651805 4.635220 18 H 4.094850 5.886690 5.453116 2.603537 4.810194 19 H 4.150035 5.849935 5.306002 2.817409 4.908757 11 12 13 14 15 11 S 0.000000 12 O 1.687257 0.000000 13 O 1.464037 2.581393 0.000000 14 C 1.822959 2.634844 2.660576 0.000000 15 H 2.416685 3.614976 2.876903 1.108156 0.000000 16 H 2.401295 2.943160 3.568095 1.109576 1.773473 17 C 2.670164 1.427136 3.066364 3.052129 4.022065 18 H 3.548723 1.985156 4.102589 3.893929 4.939576 19 H 3.009638 2.060586 2.884423 3.699494 4.510404 16 17 18 19 16 H 0.000000 17 C 3.545887 0.000000 18 H 4.151384 1.111076 0.000000 19 H 4.389252 1.111928 1.814007 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 2.958222 -0.860422 -0.128906 2 6 0 1.719033 -1.443695 0.126695 3 6 0 0.559175 -0.652393 0.243894 4 6 0 0.662826 0.741080 0.099974 5 6 0 1.918082 1.319759 -0.159742 6 6 0 3.059660 0.528583 -0.271979 7 1 0 3.846410 -1.483664 -0.219323 8 1 0 1.646057 -2.524737 0.234345 9 1 0 2.000039 2.400171 -0.276933 10 1 0 4.025745 0.987722 -0.472438 11 16 0 -2.201844 -0.385623 0.059837 12 8 0 -1.707492 1.098756 0.691557 13 8 0 -2.225792 -0.318968 -1.402486 14 6 0 -0.727481 -1.342554 0.543279 15 1 0 -0.770527 -2.332814 0.047756 16 1 0 -0.800837 -1.538262 1.632993 17 6 0 -0.512305 1.679076 0.170528 18 1 0 -0.330601 2.516643 0.877603 19 1 0 -0.743783 2.089998 -0.836421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490145 0.7368695 0.6155404 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 343.1195820085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_ENDO_PRODUCTLATEST.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) = -0.780082664939E-01 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -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=3.80D-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=2.38D-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=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-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=2.09D-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 -- -1.16458 -1.10358 -1.06583 -1.00318 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78519 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17054 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201231 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 4.092859 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142129 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158022 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847929 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784081 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572228 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691629 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606976 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807102 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.805169 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019429 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844774 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852894 Mulliken charges: 1 1 C -0.119037 2 C -0.201231 3 C 0.103066 4 C -0.092859 5 C -0.142129 6 C -0.158022 7 H 0.145600 8 H 0.152071 9 H 0.147640 10 H 0.149183 11 S 1.215919 12 O -0.572228 13 O -0.691629 14 C -0.606976 15 H 0.192898 16 H 0.194831 17 C -0.019429 18 H 0.155226 19 H 0.147106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049160 3 C 0.103066 4 C -0.092859 5 C 0.005511 6 C -0.008839 11 S 1.215919 12 O -0.572228 13 O -0.691629 14 C -0.219247 17 C 0.282903 APT charges: 1 1 C -0.133476 2 C -0.242696 3 C 0.192391 4 C -0.109881 5 C -0.124369 6 C -0.241861 7 H 0.180707 8 H 0.178505 9 H 0.170478 10 H 0.188377 11 S 1.564426 12 O -0.781112 13 O -0.775276 14 C -0.813851 15 H 0.217870 16 H 0.200784 17 C 0.083886 18 H 0.131726 19 H 0.113384 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047230 2 C -0.064190 3 C 0.192391 4 C -0.109881 5 C 0.046109 6 C -0.053484 11 S 1.564426 12 O -0.781112 13 O -0.775276 14 C -0.395197 17 C 0.328996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4449 Y= -0.9236 Z= 2.6667 Tot= 3.1705 N-N= 3.431195820085D+02 E-N=-6.145698177310D+02 KE=-3.440773603094D+01 Exact polarizability: 119.855 -0.595 102.528 -1.162 -0.676 50.084 Approx polarizability: 87.931 0.841 93.853 -2.979 -0.608 44.285 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 --- -0.4091 -0.3286 -0.1113 0.5653 1.3450 1.5797 Low frequencies --- 27.9312 97.2768 141.3538 Diagonal vibrational polarizability: 184.3431641 48.8433169 58.9430308 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 -- 27.9309 97.2768 141.3538 Red. masses -- 4.1155 5.3618 2.9713 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6998 9.0716 11.3996 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 0.09 0.04 0.22 0.05 0.05 0.28 -0.05 -0.01 -0.15 8 1 0.06 0.01 0.02 0.09 0.02 0.41 -0.05 -0.03 -0.21 9 1 0.03 0.01 0.03 -0.14 -0.05 -0.42 -0.01 0.02 0.18 10 1 0.07 0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 0.19 11 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 0.01 -0.02 0.03 12 8 0.08 -0.01 0.02 0.03 -0.10 0.19 0.02 -0.01 0.06 13 8 -0.25 0.06 0.08 0.14 0.29 -0.03 0.18 0.11 0.03 14 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 -0.01 0.01 0.11 15 1 0.01 0.05 -0.43 0.02 -0.02 -0.16 -0.03 -0.06 0.25 16 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 0.04 0.16 0.14 17 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 -0.08 -0.05 -0.22 18 1 0.01 0.11 -0.37 0.00 -0.03 -0.04 -0.10 0.19 -0.50 19 1 -0.09 -0.24 -0.26 -0.20 -0.10 0.02 -0.17 -0.39 -0.34 4 5 6 A A A Frequencies -- 225.4715 254.8770 294.4054 Red. masses -- 3.1014 3.3825 7.3313 Frc consts -- 0.0929 0.1295 0.3744 IR Inten -- 5.3585 3.3119 19.5848 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 -0.05 -0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 -0.01 8 1 0.07 0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 0.12 9 1 0.04 0.03 0.28 -0.07 -0.01 0.02 0.24 0.06 0.05 10 1 -0.06 -0.02 -0.38 -0.07 0.01 -0.03 0.07 -0.19 -0.06 11 16 0.00 -0.01 -0.02 0.04 0.07 0.08 -0.03 0.03 -0.07 12 8 -0.01 0.01 -0.05 -0.03 0.11 -0.03 0.23 -0.18 0.32 13 8 -0.06 0.05 -0.02 0.22 -0.13 0.06 0.03 -0.28 -0.09 14 6 0.00 -0.03 -0.04 -0.02 -0.12 -0.16 -0.04 0.08 -0.09 15 1 0.07 0.05 -0.22 -0.05 0.08 -0.61 0.06 0.11 -0.17 16 1 -0.11 -0.22 -0.09 0.03 -0.61 -0.26 -0.04 -0.01 -0.10 17 6 -0.01 -0.03 -0.08 0.00 0.06 -0.01 -0.03 0.07 -0.02 18 1 -0.11 0.15 -0.27 0.04 0.05 -0.02 -0.08 0.23 -0.21 19 1 0.05 -0.27 -0.20 0.03 0.06 -0.02 -0.29 -0.16 -0.05 7 8 9 A A A Frequencies -- 338.9787 393.0258 410.1164 Red. masses -- 5.8885 9.0072 2.4851 Frc consts -- 0.3987 0.8198 0.2463 IR Inten -- 20.3683 26.2862 12.1363 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 0.16 0.24 -0.04 -0.17 0.08 -0.13 0.02 0.00 0.12 8 1 0.32 -0.06 -0.03 -0.10 -0.06 -0.08 -0.09 -0.04 -0.55 9 1 -0.28 -0.01 0.05 -0.25 0.03 -0.11 -0.06 -0.05 -0.54 10 1 -0.08 0.26 -0.02 -0.18 0.07 0.24 0.03 -0.01 0.05 11 16 -0.07 0.19 -0.06 0.31 -0.01 -0.07 -0.01 0.00 -0.01 12 8 0.10 0.02 0.16 0.25 0.01 -0.01 -0.02 0.00 0.00 13 8 -0.02 -0.16 -0.08 -0.22 0.02 -0.04 -0.01 0.00 -0.01 14 6 -0.10 0.00 0.05 0.02 -0.20 0.10 0.00 0.00 0.00 15 1 -0.26 -0.04 0.18 0.07 -0.24 0.19 0.06 0.08 -0.18 16 1 -0.18 0.19 0.08 -0.12 -0.14 0.10 -0.11 -0.19 -0.05 17 6 0.07 -0.13 -0.01 0.09 0.17 -0.05 -0.01 -0.02 0.00 18 1 0.20 -0.02 -0.18 0.16 0.14 -0.03 -0.12 0.14 -0.17 19 1 0.04 -0.26 -0.07 0.09 0.24 -0.01 0.05 -0.26 -0.12 10 11 12 A A A Frequencies -- 437.0496 454.7979 568.7212 Red. masses -- 6.2485 2.7011 6.2544 Frc consts -- 0.7032 0.3292 1.1919 IR Inten -- 21.7320 1.4321 1.5843 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 -0.12 -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 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 8 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 9 1 -0.05 0.07 -0.13 0.00 0.06 0.23 0.06 -0.26 0.17 10 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 0.14 0.14 -0.14 11 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 12 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 13 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 14 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 15 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 -0.06 -0.21 0.12 16 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 17 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 18 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 -0.02 0.15 -0.03 19 1 0.28 0.24 0.08 0.14 -0.09 -0.07 -0.14 0.18 0.01 13 14 15 A A A Frequencies -- 613.8758 639.2292 663.1850 Red. masses -- 6.2078 3.4194 5.8302 Frc consts -- 1.3783 0.8232 1.5108 IR Inten -- 36.0287 26.1789 68.2689 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 0.06 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 -0.28 -0.02 0.01 0.00 0.01 0.22 -0.05 -0.09 -0.12 8 1 -0.02 0.05 0.24 -0.09 -0.04 -0.36 0.01 0.12 0.34 9 1 0.07 0.08 -0.04 0.10 0.07 0.39 -0.05 -0.09 -0.32 10 1 0.30 -0.09 0.10 0.02 -0.06 -0.20 0.04 0.04 0.13 11 16 0.13 -0.02 -0.02 0.05 0.10 0.01 0.09 0.18 0.05 12 8 -0.21 0.17 0.10 -0.07 -0.14 -0.04 -0.03 -0.32 -0.17 13 8 -0.05 -0.02 -0.02 -0.02 0.01 0.00 0.00 0.01 0.05 14 6 -0.08 -0.08 0.01 0.03 0.00 0.10 -0.01 -0.03 -0.02 15 1 -0.12 -0.12 0.07 0.06 0.15 -0.23 -0.17 -0.10 0.20 16 1 -0.05 -0.06 0.02 -0.11 -0.34 0.00 0.12 0.21 0.04 17 6 0.03 -0.24 0.07 -0.06 -0.12 -0.04 -0.08 -0.08 0.03 18 1 0.13 -0.07 -0.18 0.00 -0.32 0.19 -0.46 -0.01 0.02 19 1 0.03 -0.48 -0.05 -0.19 0.14 0.10 -0.03 -0.23 -0.06 16 17 18 A A A Frequencies -- 746.9406 792.7542 828.0967 Red. masses -- 4.9317 1.2670 4.6044 Frc consts -- 1.6211 0.4692 1.8603 IR Inten -- 22.7699 47.8098 13.0557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 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 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 8 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 9 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 10 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 11 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 12 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 13 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 14 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 15 1 -0.22 0.32 -0.15 0.01 -0.15 0.17 0.02 0.04 -0.07 16 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 17 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 18 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 19 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 19 20 21 A A A Frequencies -- 854.8587 873.4847 897.5079 Red. masses -- 1.9669 2.7191 1.4065 Frc consts -- 0.8469 1.2223 0.6675 IR Inten -- 41.3349 16.6167 10.1582 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 -0.10 -0.01 -0.11 0.16 0.07 -0.05 0.05 0.02 0.43 8 1 0.00 0.02 0.20 0.19 -0.07 0.25 0.06 0.06 0.51 9 1 -0.15 -0.12 -0.26 0.11 0.10 -0.31 -0.09 -0.05 -0.53 10 1 -0.03 0.03 -0.32 -0.03 -0.08 -0.26 -0.03 -0.02 -0.18 11 16 -0.02 -0.01 -0.01 0.04 -0.03 0.00 0.00 0.01 0.00 12 8 0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 0.01 0.02 13 8 -0.02 0.01 -0.05 -0.01 0.00 -0.01 0.01 0.00 0.02 14 6 0.10 0.10 0.15 -0.22 0.03 0.11 0.02 -0.02 -0.05 15 1 0.02 0.33 -0.40 -0.43 0.16 -0.22 0.12 -0.10 0.11 16 1 0.38 -0.47 0.03 -0.22 -0.38 0.02 -0.12 0.18 -0.02 17 6 0.02 -0.02 -0.01 -0.06 0.11 0.00 -0.01 -0.03 -0.06 18 1 0.05 -0.04 0.01 -0.16 0.12 -0.01 0.11 -0.19 0.12 19 1 0.04 0.00 0.00 -0.12 0.08 0.01 -0.04 0.19 0.05 22 23 24 A A A Frequencies -- 943.8599 971.1681 984.4287 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2915 8.7330 0.4716 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 0.04 0.01 0.19 -0.08 -0.05 -0.47 0.09 0.04 0.52 8 1 -0.08 -0.04 -0.47 0.06 0.04 0.41 -0.04 -0.02 -0.25 9 1 -0.03 -0.01 -0.29 0.08 0.05 0.43 0.08 0.05 0.43 10 1 0.09 0.03 0.50 0.02 -0.02 0.01 -0.09 -0.06 -0.58 11 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.03 0.01 0.02 0.03 0.00 0.01 0.01 13 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 0.04 -0.05 0.01 -0.01 0.00 -0.06 0.00 0.00 16 1 0.17 -0.10 0.02 -0.04 0.01 0.00 0.06 -0.02 0.01 17 6 -0.04 -0.03 -0.11 -0.05 -0.04 -0.13 -0.02 -0.01 -0.05 18 1 0.12 -0.29 0.22 0.10 -0.33 0.25 0.03 -0.12 0.09 19 1 -0.05 0.35 0.08 -0.01 0.38 0.08 0.01 0.14 0.03 25 26 27 A A A Frequencies -- 1057.9847 1070.1929 1092.8572 Red. masses -- 2.3504 5.3038 1.7019 Frc consts -- 1.5501 3.5790 1.1976 IR Inten -- 95.6000 124.3119 39.7829 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 0.12 0.14 -0.03 0.27 0.29 -0.07 -0.05 -0.03 0.00 8 1 -0.13 -0.04 -0.10 -0.38 0.00 0.10 0.16 -0.03 -0.10 9 1 -0.15 0.01 -0.01 -0.40 0.05 0.06 0.13 -0.04 -0.03 10 1 0.07 -0.09 0.00 0.17 -0.25 0.00 -0.07 0.11 0.00 11 16 0.00 0.01 -0.09 0.01 0.00 0.14 0.00 0.00 0.08 12 8 0.01 0.00 0.00 -0.05 -0.05 0.02 0.00 0.00 0.00 13 8 0.01 -0.01 0.19 -0.01 0.01 -0.27 0.00 0.00 -0.13 14 6 0.00 0.01 0.06 -0.06 0.00 -0.03 0.01 0.01 0.03 15 1 0.58 0.05 -0.08 0.17 -0.09 0.13 0.59 -0.01 -0.02 16 1 -0.66 -0.13 -0.05 0.14 0.10 0.02 -0.71 -0.06 -0.04 17 6 -0.02 0.00 0.00 0.06 0.08 -0.02 0.01 -0.01 -0.01 18 1 0.06 -0.01 -0.01 0.08 0.04 -0.03 -0.07 -0.04 0.05 19 1 0.03 0.01 -0.01 0.06 -0.06 -0.06 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1114.5482 1151.5002 1155.4093 Red. masses -- 5.7744 1.2208 1.3538 Frc consts -- 4.2263 0.9538 1.0649 IR Inten -- 37.1522 4.8668 4.0889 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 -0.01 -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 0.08 0.05 -0.02 -0.18 -0.30 0.06 0.17 0.40 -0.06 8 1 -0.24 -0.07 0.05 0.03 0.03 -0.02 0.48 0.02 -0.08 9 1 -0.07 0.01 -0.03 -0.28 0.07 0.01 0.39 -0.09 -0.06 10 1 0.07 0.07 -0.02 0.08 -0.15 0.00 0.16 -0.52 0.02 11 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.28 0.18 -0.09 -0.01 0.00 0.05 0.01 0.01 0.01 13 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.09 -0.05 0.00 0.04 0.01 0.00 0.00 0.01 -0.01 15 1 -0.03 -0.10 0.12 -0.01 0.05 -0.07 0.02 0.00 0.01 16 1 0.05 -0.05 0.01 -0.04 0.06 0.00 0.09 -0.01 0.00 17 6 -0.33 -0.26 0.15 0.00 0.04 -0.03 -0.02 -0.02 0.00 18 1 -0.61 -0.10 0.18 -0.58 0.00 0.17 -0.16 -0.01 0.04 19 1 0.26 -0.10 0.00 0.59 0.07 -0.14 0.19 0.01 -0.04 31 32 33 A A A Frequencies -- 1162.4990 1204.4386 1234.9853 Red. masses -- 1.3677 1.1579 1.1516 Frc consts -- 1.0890 0.9897 1.0348 IR Inten -- 22.2060 39.4169 44.0912 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 0.26 0.38 -0.08 0.06 0.12 -0.02 0.14 0.21 -0.04 8 1 -0.27 -0.03 0.05 -0.27 0.04 0.02 -0.35 0.05 0.05 9 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 -0.28 0.01 0.04 10 1 -0.24 0.48 -0.01 0.07 -0.15 0.00 0.19 -0.39 0.00 11 16 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 12 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 0.04 0.04 -0.02 15 1 -0.10 -0.04 0.06 -0.45 0.22 -0.46 -0.27 -0.16 0.39 16 1 0.02 -0.05 0.00 -0.40 0.48 0.09 -0.24 -0.42 -0.12 17 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 0.02 0.01 -0.01 18 1 -0.29 -0.07 0.13 0.03 0.01 -0.02 0.01 -0.05 0.07 19 1 0.42 0.00 -0.11 -0.02 0.01 0.01 -0.04 -0.08 -0.03 34 35 36 A A A Frequencies -- 1242.7030 1245.3330 1275.8311 Red. masses -- 1.1660 1.2198 1.4357 Frc consts -- 1.0609 1.1145 1.3769 IR Inten -- 19.1472 4.0654 45.6213 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 0.06 -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 -0.24 -0.32 0.07 0.21 0.28 -0.06 -0.02 -0.06 0.01 8 1 0.14 -0.01 -0.02 -0.02 0.00 0.00 -0.32 0.00 0.05 9 1 0.27 -0.02 -0.04 -0.29 0.03 0.05 0.20 0.01 -0.04 10 1 -0.04 0.08 0.00 0.03 -0.06 0.00 0.22 -0.35 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.04 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.10 -0.02 0.02 15 1 -0.25 -0.04 0.11 0.27 0.08 -0.21 0.35 0.03 -0.12 16 1 -0.17 -0.11 -0.03 0.20 0.21 0.06 0.24 0.11 0.05 17 6 -0.01 0.05 0.00 -0.03 0.07 -0.01 0.00 -0.01 0.00 18 1 0.27 -0.31 0.33 0.00 -0.30 0.42 0.41 0.01 -0.14 19 1 0.14 -0.48 -0.25 -0.18 -0.47 -0.18 0.48 0.03 -0.10 37 38 39 A A A Frequencies -- 1282.1314 1304.2982 1347.7949 Red. masses -- 2.0782 1.3125 4.2176 Frc consts -- 2.0128 1.3155 4.5140 IR Inten -- 33.0029 16.4854 1.8351 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 0.06 0.10 -0.02 0.17 0.21 -0.05 -0.32 -0.16 0.07 8 1 -0.60 0.10 0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 9 1 0.65 -0.02 -0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 10 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 11 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.09 0.07 -0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 15 1 0.09 -0.01 0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 16 1 -0.01 -0.10 -0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 17 6 -0.14 0.07 0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 18 1 0.09 0.04 -0.02 0.52 0.05 -0.20 0.14 0.07 -0.09 19 1 0.05 -0.01 -0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 40 41 42 A A A Frequencies -- 1477.8288 1535.3108 1645.1311 Red. masses -- 4.6886 4.9086 10.4035 Frc consts -- 6.0331 6.8171 16.5894 IR Inten -- 18.5284 35.4868 0.8984 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 0.19 0.00 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 -0.22 -0.47 0.08 -0.21 -0.14 0.05 -0.07 0.06 0.01 8 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 -0.03 -0.04 0.01 9 1 0.09 -0.15 0.00 -0.48 0.09 0.07 0.18 0.07 -0.03 10 1 0.17 -0.52 0.02 -0.18 0.15 0.02 -0.02 0.14 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 -0.03 0.00 15 1 -0.12 0.00 0.00 0.09 0.02 -0.03 -0.20 0.00 0.04 16 1 -0.03 0.04 0.00 0.07 0.03 0.01 -0.07 0.01 0.00 17 6 -0.07 0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 18 1 0.07 0.02 -0.05 0.11 -0.05 0.02 -0.12 0.04 -0.03 19 1 0.06 0.04 0.01 0.08 -0.06 -0.04 -0.08 0.05 0.06 43 44 45 A A A Frequencies -- 1647.6855 2647.9722 2663.5209 Red. masses -- 10.6657 1.0840 1.0861 Frc consts -- 17.0604 4.4783 4.5397 IR Inten -- 16.7952 51.2296 102.2883 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.33 -0.08 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 -0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 15 1 -0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 0.27 16 1 -0.06 -0.02 -0.03 0.00 0.00 0.01 -0.06 -0.16 0.71 17 6 0.00 0.03 0.00 0.02 0.01 0.08 0.00 0.00 0.00 18 1 -0.15 0.03 0.01 -0.09 -0.45 -0.33 0.00 0.00 0.00 19 1 -0.10 0.01 0.02 -0.17 0.34 -0.73 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 2711.6222 2732.0984 2747.7597 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6094 4.7578 IR Inten -- 65.6138 102.8030 26.1667 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 8 1 0.00 0.00 0.00 -0.01 -0.11 0.01 0.02 0.35 -0.04 9 1 0.00 -0.05 0.01 0.00 0.01 0.00 0.05 0.61 -0.07 10 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 15 1 0.00 0.03 0.02 0.03 0.64 0.33 0.00 0.04 0.02 16 1 0.00 0.00 -0.03 0.05 0.11 -0.67 0.00 0.00 -0.03 17 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 0.62 0.51 -0.01 -0.03 -0.02 0.00 0.02 0.02 19 1 -0.12 0.20 -0.52 0.01 -0.01 0.02 0.00 0.01 -0.02 49 50 51 A A A Frequencies -- 2752.4877 2757.7589 2767.2936 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1893 205.9701 130.6395 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 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 8 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 9 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 10 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 16 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.799442449.200602931.96232 X 0.99998 -0.00115 -0.00653 Y 0.00097 0.99966 -0.02607 Z 0.00656 0.02607 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) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14901 0.73687 0.61554 Zero-point vibrational energy 355783.6 (Joules/Mol) 85.03432 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.19 139.96 203.38 324.40 366.71 (Kelvin) 423.58 487.71 565.48 590.07 628.82 654.35 818.26 883.23 919.71 954.17 1074.68 1140.60 1191.44 1229.95 1256.75 1291.31 1358.00 1397.29 1416.37 1522.20 1539.77 1572.38 1603.58 1656.75 1662.37 1672.57 1732.92 1776.87 1787.97 1791.75 1835.63 1844.70 1876.59 1939.17 2126.26 2208.97 2366.97 2370.65 3809.84 3832.21 3901.41 3930.88 3953.41 3960.21 3967.79 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099708 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.336 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 25.892 Vibration 1 0.593 1.984 5.971 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.915 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 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137290D-45 -45.862362 -105.601991 Total V=0 0.293868D+17 16.468152 37.919322 Vib (Bot) 0.182431D-59 -59.738901 -137.553904 Vib (Bot) 1 0.741357D+01 0.870028 2.003313 Vib (Bot) 2 0.211083D+01 0.324452 0.747079 Vib (Bot) 3 0.143796D+01 0.157747 0.363226 Vib (Bot) 4 0.875256D+00 -0.057865 -0.133239 Vib (Bot) 5 0.763965D+00 -0.116927 -0.269233 Vib (Bot) 6 0.647988D+00 -0.188433 -0.433883 Vib (Bot) 7 0.548131D+00 -0.261116 -0.601241 Vib (Bot) 8 0.455801D+00 -0.341225 -0.785700 Vib (Bot) 9 0.431358D+00 -0.365163 -0.840818 Vib (Bot) 10 0.396468D+00 -0.401791 -0.925159 Vib (Bot) 11 0.375591D+00 -0.425285 -0.979255 Vib (Bot) 12 0.270958D+00 -0.567097 -1.305790 Vib (Bot) 13 0.239764D+00 -0.620217 -1.428102 Vib (V=0) 0.390493D+03 2.591613 5.967409 Vib (V=0) 1 0.793042D+01 0.899296 2.070705 Vib (V=0) 2 0.266924D+01 0.426387 0.981792 Vib (V=0) 3 0.202241D+01 0.305869 0.704289 Vib (V=0) 4 0.150800D+01 0.178403 0.410787 Vib (V=0) 5 0.141304D+01 0.150155 0.345744 Vib (V=0) 6 0.131847D+01 0.120069 0.276470 Vib (V=0) 7 0.124192D+01 0.094094 0.216660 Vib (V=0) 8 0.117658D+01 0.070620 0.162608 Vib (V=0) 9 0.116036D+01 0.064591 0.148726 Vib (V=0) 10 0.113811D+01 0.056185 0.129371 Vib (V=0) 11 0.112535D+01 0.051289 0.118098 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023053 0.053081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879074D+06 5.944026 13.686625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005583 0.000002838 -0.000004913 2 6 -0.000017128 0.000004952 0.000005402 3 6 0.000004835 -0.000019985 0.000003115 4 6 0.000009924 0.000009233 -0.000002255 5 6 -0.000009619 0.000003896 0.000002586 6 6 0.000006278 -0.000005743 0.000001043 7 1 -0.000000715 -0.000001639 0.000001037 8 1 0.000000608 0.000001212 -0.000001052 9 1 0.000001453 -0.000000091 -0.000000743 10 1 0.000000057 0.000001922 -0.000001211 11 16 -0.000001358 -0.000008937 -0.000040917 12 8 -0.000004259 0.000000860 0.000005401 13 8 0.000003064 0.000008078 0.000036825 14 6 0.000004290 0.000002615 0.000000360 15 1 -0.000000514 0.000001009 0.000000843 16 1 0.000000522 -0.000000021 -0.000001573 17 6 -0.000004072 0.000000909 -0.000003783 18 1 0.000000912 -0.000001322 -0.000000924 19 1 0.000000136 0.000000214 0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040917 RMS 0.000008920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037800 RMS 0.000004403 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02664 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16696 0.19259 0.20706 0.24243 0.24998 Eigenvalues --- 0.25241 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35816 0.37865 0.40882 Eigenvalues --- 0.48195 0.49710 0.52465 0.53122 0.54001 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 84.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029591 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00001 0.00000 0.00005 0.00005 2.63290 R2 2.64568 0.00000 0.00000 -0.00003 -0.00003 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66254 -0.00001 0.00000 -0.00006 -0.00006 2.66248 R5 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05760 R6 2.65453 0.00001 0.00000 0.00005 0.00005 2.65458 R7 2.81654 -0.00001 0.00000 -0.00002 -0.00002 2.81652 R8 2.65773 0.00000 0.00000 -0.00004 -0.00004 2.65769 R9 2.84449 0.00000 0.00000 0.00002 0.00002 2.84451 R10 2.63328 0.00001 0.00000 0.00004 0.00004 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 3.18845 0.00000 0.00000 0.00003 0.00003 3.18848 R14 2.76663 -0.00004 0.00000 -0.00009 -0.00009 2.76654 R15 3.44489 0.00000 0.00000 0.00001 0.00001 3.44490 R16 2.69690 0.00000 0.00000 0.00001 0.00001 2.69690 R17 2.09411 0.00000 0.00000 -0.00002 -0.00002 2.09409 R18 2.09680 0.00000 0.00000 0.00000 0.00000 2.09679 R19 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R20 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09572 0.00000 0.00000 -0.00003 -0.00003 2.09569 A3 2.09476 0.00000 0.00000 0.00003 0.00003 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08679 0.00000 0.00000 -0.00002 -0.00002 2.08676 A6 2.08772 0.00000 0.00000 0.00003 0.00003 2.08774 A7 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A8 2.05702 0.00000 0.00000 0.00006 0.00006 2.05707 A9 2.14555 0.00000 0.00000 -0.00007 -0.00007 2.14548 A10 2.08626 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.16007 0.00000 0.00000 -0.00001 -0.00001 2.16006 A12 2.03649 0.00000 0.00000 0.00002 0.00002 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08849 0.00000 0.00000 0.00003 0.00003 2.08852 A15 2.08587 0.00000 0.00000 -0.00003 -0.00003 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09638 0.00000 0.00000 0.00003 0.00003 2.09642 A18 2.09735 0.00000 0.00000 -0.00003 -0.00003 2.09731 A19 1.91634 0.00000 0.00000 0.00005 0.00005 1.91639 A20 1.69669 0.00000 0.00000 -0.00010 -0.00010 1.69659 A21 1.87760 0.00000 0.00000 0.00007 0.00007 1.87767 A22 2.05603 0.00000 0.00000 -0.00001 -0.00001 2.05603 A23 1.98433 0.00000 0.00000 -0.00008 -0.00008 1.98425 A24 1.93639 0.00000 0.00000 0.00006 0.00006 1.93645 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.89556 0.00000 0.00000 0.00003 0.00003 1.89559 A27 1.87504 0.00000 0.00000 0.00000 0.00000 1.87503 A28 1.85352 0.00000 0.00000 0.00000 0.00000 1.85352 A29 2.00152 0.00000 0.00000 0.00006 0.00006 2.00157 A30 1.95186 0.00000 0.00000 -0.00003 -0.00003 1.95183 A31 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A32 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A33 1.88236 0.00000 0.00000 -0.00003 -0.00003 1.88234 A34 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 D1 0.00021 0.00000 0.00000 0.00003 0.00003 0.00024 D2 3.13876 0.00000 0.00000 0.00001 0.00001 3.13877 D3 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D5 -0.00182 0.00000 0.00000 -0.00003 -0.00003 -0.00185 D6 -3.14077 0.00000 0.00000 -0.00001 -0.00001 -3.14078 D7 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13762 D8 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D9 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00014 D10 -3.12199 0.00000 0.00000 0.00004 0.00004 -3.12195 D11 -3.13870 0.00000 0.00000 0.00002 0.00002 -3.13867 D12 0.02264 0.00000 0.00000 0.00006 0.00006 0.02270 D13 0.00168 0.00000 0.00000 -0.00004 -0.00004 0.00164 D14 3.11349 0.00000 0.00000 -0.00009 -0.00009 3.11340 D15 3.12247 0.00000 0.00000 -0.00007 -0.00007 3.12240 D16 -0.04890 0.00000 0.00000 -0.00012 -0.00012 -0.04902 D17 -2.75805 0.00000 0.00000 0.00051 0.00051 -2.75754 D18 -0.61551 0.00000 0.00000 0.00054 0.00054 -0.61497 D19 1.42623 0.00000 0.00000 0.00057 0.00057 1.42680 D20 0.40408 0.00000 0.00000 0.00054 0.00054 0.40462 D21 2.54662 0.00000 0.00000 0.00057 0.00057 2.54719 D22 -1.69483 0.00000 0.00000 0.00060 0.00060 -1.69423 D23 -0.00333 0.00000 0.00000 0.00003 0.00003 -0.00330 D24 3.13605 0.00000 0.00000 0.00001 0.00001 3.13606 D25 -3.11722 0.00000 0.00000 0.00008 0.00008 -3.11714 D26 0.02216 0.00000 0.00000 0.00006 0.00006 0.02222 D27 0.23515 0.00000 0.00000 -0.00031 -0.00031 0.23484 D28 2.25535 0.00000 0.00000 -0.00028 -0.00028 2.25507 D29 -1.89671 0.00000 0.00000 -0.00031 -0.00031 -1.89702 D30 -2.93544 0.00000 0.00000 -0.00037 -0.00037 -2.93580 D31 -0.91523 0.00000 0.00000 -0.00033 -0.00033 -0.91557 D32 1.21589 0.00000 0.00000 -0.00036 -0.00036 1.21553 D33 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D34 -3.14084 0.00000 0.00000 -0.00002 -0.00002 -3.14086 D35 -3.13598 0.00000 0.00000 0.00002 0.00002 -3.13596 D36 0.00296 0.00000 0.00000 0.00000 0.00000 0.00297 D37 -0.88441 0.00000 0.00000 0.00005 0.00005 -0.88435 D38 1.06444 0.00000 0.00000 0.00010 0.00010 1.06454 D39 -0.79596 0.00000 0.00000 -0.00050 -0.00050 -0.79647 D40 -2.96078 0.00000 0.00000 -0.00055 -0.00055 -2.96132 D41 1.32450 0.00000 0.00000 -0.00055 -0.00056 1.32395 D42 1.18442 0.00000 0.00000 -0.00047 -0.00047 1.18395 D43 -0.98040 0.00000 0.00000 -0.00051 -0.00051 -0.98091 D44 -2.97830 0.00000 0.00000 -0.00052 -0.00052 -2.97883 D45 -0.84784 0.00000 0.00000 0.00027 0.00027 -0.84757 D46 -2.96314 0.00000 0.00000 0.00027 0.00027 -2.96287 D47 1.30901 0.00000 0.00000 0.00027 0.00027 1.30928 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001289 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-4.417656D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,17) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.823 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1096 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1111 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9032 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.076 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0207 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8184 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.564 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6174 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2002 -DE/DX = 0.0 ! ! A8 A(2,3,14) 117.8585 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.931 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5342 -DE/DX = 0.0 ! ! A11 A(3,4,17) 123.763 -DE/DX = 0.0 ! ! A12 A(5,4,17) 116.6823 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8269 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6616 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5113 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7168 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.114 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.169 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.7981 -DE/DX = 0.0 ! ! A20 A(12,11,14) 97.213 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.5787 -DE/DX = 0.0 ! ! A22 A(11,12,17) 117.8021 -DE/DX = 0.0 ! ! A23 A(3,14,11) 113.6936 -DE/DX = 0.0 ! ! A24 A(3,14,15) 110.947 -DE/DX = 0.0 ! ! A25 A(3,14,16) 109.6346 -DE/DX = 0.0 ! ! A26 A(11,14,15) 108.6075 -DE/DX = 0.0 ! ! A27 A(11,14,16) 107.4316 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1988 -DE/DX = 0.0 ! ! A29 A(4,17,12) 114.6786 -DE/DX = 0.0 ! ! A30 A(4,17,18) 111.8335 -DE/DX = 0.0 ! ! A31 A(4,17,19) 110.5098 -DE/DX = 0.0 ! ! A32 A(12,17,18) 102.19 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.8515 -DE/DX = 0.0 ! ! A34 A(18,17,19) 109.3759 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0119 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.8379 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.8657 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1043 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9528 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7733 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0752 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0082 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -178.8768 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8341 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 1.2973 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.096 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) 178.39 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 178.9042 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -2.8018 -DE/DX = 0.0 ! ! D17 D(2,3,14,11) -158.0248 -DE/DX = 0.0 ! ! D18 D(2,3,14,15) -35.266 -DE/DX = 0.0 ! ! D19 D(2,3,14,16) 81.7169 -DE/DX = 0.0 ! ! D20 D(4,3,14,11) 23.1519 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) 145.9107 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) -97.1065 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1908 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.6824 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) -178.6035 -DE/DX = 0.0 ! ! D26 D(17,4,5,9) 1.2697 -DE/DX = 0.0 ! ! D27 D(3,4,17,12) 13.473 -DE/DX = 0.0 ! ! D28 D(3,4,17,18) 129.2222 -DE/DX = 0.0 ! ! D29 D(3,4,17,19) -108.6734 -DE/DX = 0.0 ! ! D30 D(5,4,17,12) -168.1883 -DE/DX = 0.0 ! ! D31 D(5,4,17,18) -52.439 -DE/DX = 0.0 ! ! D32 D(5,4,17,19) 69.6654 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1947 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9568 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.6786 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1698 -DE/DX = 0.0 ! ! D37 D(13,11,12,17) -50.6729 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 60.9877 -DE/DX = 0.0 ! ! D39 D(12,11,14,3) -45.6054 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -169.6401 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 75.8883 -DE/DX = 0.0 ! ! D42 D(13,11,14,3) 67.8621 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) -56.1726 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) -170.6442 -DE/DX = 0.0 ! ! D45 D(11,12,17,4) -48.5775 -DE/DX = 0.0 ! ! D46 D(11,12,17,18) -169.7755 -DE/DX = 0.0 ! ! 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4,-0.00000104,0.00000072,0.00000164,-0.00000104,-0.00000061,-0.0000012 1,0.00000105,-0.00000145,0.00000009,0.00000074,-0.00000006,-0.00000192 ,0.00000121,0.00000136,0.00000894,0.00004092,0.00000426,-0.00000086,-0 .00000540,-0.00000306,-0.00000808,-0.00003683,-0.00000429,-0.00000262, -0.00000036,0.00000051,-0.00000101,-0.00000084,-0.00000052,0.00000002, 0.00000157,0.00000407,-0.00000091,0.00000378,-0.00000091,0.00000132,0. 00000092,-0.00000014,-0.00000021,-0.00000076|||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN 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 Sun Jan 28 20:11:51 2018.