Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5436. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New f older\Exo_Product_OPT_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69059 -1.41621 -0.00459 C 0.6204 -0.74373 0.00037 C 0.6204 0.74373 -0.00037 C -0.69059 1.41621 0.00459 C -1.84886 0.72909 0.00309 C -1.84886 -0.72909 -0.00309 H -0.67504 -2.50613 -0.00908 H -0.67504 2.50613 0.00908 H -2.81615 1.22866 0.00632 H -2.81615 -1.22866 -0.00632 S 3.38191 0.75867 -0.01381 O 3.06112 -0.89863 0.01228 O 4.74383 1.23571 0.26167 C 1.75046 -1.47049 0.00606 H 1.9825 -2.12614 -0.80707 H 1.34821 -2.0386 0.81868 C 1.75046 1.47049 -0.00606 H 1.62719 2.08299 -0.87471 H 1.46709 2.02469 0.86427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3468 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6883 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4691 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.78 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.43 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1656 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3391 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4953 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1558 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0984 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 122.7458 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1558 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 122.7458 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.0984 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1656 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3391 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4953 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6778 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0068 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3154 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6778 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0068 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3154 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 119.4728 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 102.6117 calculate D2E/DX2 analytically ! ! A21 A(13,11,17) 135.9724 calculate D2E/DX2 analytically ! ! A22 A(11,12,14) 124.5173 calculate D2E/DX2 analytically ! ! A23 A(2,14,12) 123.6824 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 120.7055 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 88.5231 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 92.842 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 123.6123 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(3,17,11) 123.6824 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 102.4845 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 93.0941 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.3274 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 116.962 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3275 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.6344 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7017 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -0.3364 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0239 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9726 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9932 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0033 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4624 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -179.4985 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -179.4985 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,17) 0.5407 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,12) -179.9441 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,15) 62.3385 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,16) -49.5315 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,12) 0.0156 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,15) -117.7018 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,16) 130.4282 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.3275 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.7017 calculate D2E/DX2 analytically ! ! D21 D(17,3,4,5) 179.6344 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,8) -0.3364 calculate D2E/DX2 analytically ! ! D23 D(2,3,17,11) 0.0156 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 123.7217 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -125.5539 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,11) -179.9441 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,18) -56.238 calculate D2E/DX2 analytically ! ! D28 D(4,3,17,19) 54.4864 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0239 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.9727 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9932 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0034 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.139 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.8643 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.8643 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1324 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,14) 167.9593 calculate D2E/DX2 analytically ! ! D38 D(17,11,12,14) 1.3658 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,3) -0.8379 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,18) -121.4389 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,19) 113.4802 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,3) -163.954 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) 75.445 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) -49.6358 calculate D2E/DX2 analytically ! ! D45 D(11,12,14,2) -1.1211 calculate D2E/DX2 analytically ! ! D46 D(11,12,14,15) 129.231 calculate D2E/DX2 analytically ! ! D47 D(11,12,14,16) -115.0635 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690587 -1.416213 -0.004593 2 6 0 0.620400 -0.743727 0.000366 3 6 0 0.620400 0.743727 -0.000366 4 6 0 -0.690587 1.416213 0.004593 5 6 0 -1.848859 0.729087 0.003088 6 6 0 -1.848859 -0.729087 -0.003088 7 1 0 -0.675036 -2.506126 -0.009080 8 1 0 -0.675036 2.506126 0.009080 9 1 0 -2.816151 1.228664 0.006322 10 1 0 -2.816151 -1.228664 -0.006321 11 16 0 3.381912 0.758669 -0.013808 12 8 0 3.061120 -0.898634 0.012283 13 8 0 4.743832 1.235710 0.261667 14 6 0 1.750456 -1.470491 0.006056 15 1 0 1.982503 -2.126138 -0.807075 16 1 0 1.348214 -2.038595 0.818681 17 6 0 1.750456 1.470491 -0.006056 18 1 0 1.627189 2.082985 -0.874708 19 1 0 1.467087 2.024692 0.864268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526667 1.487454 0.000000 4 C 2.832441 2.526667 1.473414 0.000000 5 C 2.438025 2.875140 2.469305 1.346751 0.000000 6 C 1.346751 2.469305 2.875140 2.438025 1.458187 7 H 1.090033 2.187303 3.498539 3.922394 3.441600 8 H 3.922394 3.498539 2.187303 1.090033 2.129733 9 H 3.393157 3.962353 3.470604 2.133823 1.088688 10 H 2.133823 3.470604 3.962353 3.393157 2.183697 11 S 4.616865 3.143778 2.761585 4.125282 5.230882 12 O 3.787279 2.445660 2.941874 4.408388 5.172761 13 O 6.052809 4.581391 4.160938 5.443490 6.617183 14 C 2.441670 1.343594 2.485926 3.780443 4.218201 15 H 2.879823 2.101986 3.277534 4.511370 4.846442 16 H 2.285137 1.695888 2.990296 4.093306 4.306569 17 C 3.780443 2.485926 1.343594 2.441670 3.674892 18 H 4.286441 3.125649 1.889897 2.567068 3.832294 19 H 4.153348 3.021150 1.762198 2.401009 3.662747 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441600 5.012285 0.000000 9 H 2.183697 4.305028 2.493249 0.000000 10 H 1.088688 2.493249 4.305028 2.457361 0.000000 11 S 5.438244 5.207469 4.417347 6.215890 6.508881 12 O 4.912930 4.067352 5.054826 6.250420 5.886559 13 O 6.884337 6.590810 5.571525 7.564297 7.956023 14 C 3.674892 2.637381 4.657951 5.304652 4.573022 15 H 4.156619 2.800660 5.402452 5.911293 4.947094 16 H 3.551252 2.235467 5.040187 5.355077 4.321869 17 C 4.218201 4.657951 2.637381 4.573022 5.304652 18 H 4.555259 5.206678 2.502073 4.609701 5.609312 19 H 4.396715 5.087213 2.356229 4.440254 5.448704 11 12 13 14 15 11 S 0.000000 12 O 1.688265 0.000000 13 O 1.469109 2.729311 0.000000 14 C 2.762462 1.430000 4.043410 0.000000 15 H 3.302988 1.827985 4.479863 1.070000 0.000000 16 H 3.557197 2.209940 4.749901 1.070000 1.747303 17 C 1.780000 2.707569 3.014481 2.941007 3.692047 18 H 2.360936 3.425342 3.423841 3.663077 4.224635 19 H 2.457720 3.436954 3.423840 3.610142 4.504267 16 17 18 19 16 H 0.000000 17 C 3.627076 0.000000 18 H 4.464619 1.070000 0.000000 19 H 4.065281 1.070000 1.747303 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 -2.209063 1.254153 -0.019744 2 6 0 -0.809170 0.795039 0.001813 3 6 0 -0.576702 -0.674026 0.019848 4 6 0 -1.766225 -1.543355 0.004021 5 6 0 -3.017532 -1.045921 -0.018981 6 6 0 -3.245534 0.394290 -0.029769 7 1 0 -2.364123 2.333072 -0.027715 8 1 0 -1.580449 -2.617407 0.012436 9 1 0 -3.894680 -1.690690 -0.030194 10 1 0 -4.278947 0.736388 -0.046139 11 16 0 2.152641 -0.256613 0.072833 12 8 0 1.577221 1.329779 0.022894 13 8 0 3.576589 -0.517234 -0.177628 14 6 0 0.193355 1.689570 0.003781 15 1 0 0.307116 2.380948 0.812456 16 1 0 -0.279762 2.180197 -0.821050 17 6 0 0.652820 -1.214956 0.050103 18 1 0 0.613000 -1.831123 0.923976 19 1 0 0.473427 -1.814701 -0.817666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5426163 0.6419844 0.5163572 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3891227469 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) = 0.824930933856E-01 A.U. after 23 cycles NFock= 22 Conv=0.47D-08 -V/T= 1.0024 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 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= 57 RMS=1.41D-02 Max=2.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.48D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.09D-04 Max=5.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.22D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.52D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.20D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.01D-06 Max=3.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.07D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=2.86D-07 Max=2.66D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.10D-08 Max=5.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 6 RMS=1.24D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=3.62D-09 Max=3.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. 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 -- -1.13431 -1.09873 -1.07274 -1.05382 -1.00135 Alpha occ. eigenvalues -- -0.93224 -0.84866 -0.82831 -0.78022 -0.68393 Alpha occ. eigenvalues -- -0.66263 -0.62079 -0.60933 -0.59021 -0.56611 Alpha occ. eigenvalues -- -0.56153 -0.53059 -0.51877 -0.51118 -0.49365 Alpha occ. eigenvalues -- -0.47837 -0.45893 -0.45290 -0.43717 -0.39944 Alpha occ. eigenvalues -- -0.39524 -0.36161 -0.31916 -0.28461 Alpha virt. eigenvalues -- -0.04006 0.00046 0.00796 0.01816 0.08354 Alpha virt. eigenvalues -- 0.08590 0.11259 0.14151 0.14764 0.15612 Alpha virt. eigenvalues -- 0.16382 0.16914 0.17597 0.18735 0.19299 Alpha virt. eigenvalues -- 0.20079 0.20386 0.20760 0.21787 0.21849 Alpha virt. eigenvalues -- 0.22191 0.22452 0.23477 0.24874 0.27251 Alpha virt. eigenvalues -- 0.28062 0.29136 0.30197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.126456 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.868988 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.232451 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.108070 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168541 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 0.856402 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850770 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856864 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851143 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.749953 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.549259 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 6.572110 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.072447 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.830731 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846965 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.748398 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.785137 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 0.787137 Mulliken charges: 1 1 C -0.138178 2 C -0.126456 3 C 0.131012 4 C -0.232451 5 C -0.108070 6 C -0.168541 7 H 0.143598 8 H 0.149230 9 H 0.143136 10 H 0.148857 11 S 1.250047 12 O -0.549259 13 O -0.572110 14 C -0.072447 15 H 0.169269 16 H 0.153035 17 C -0.748398 18 H 0.214863 19 H 0.212863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005421 2 C -0.126456 3 C 0.131012 4 C -0.083221 5 C 0.035066 6 C -0.019684 11 S 1.250047 12 O -0.549259 13 O -0.572110 14 C 0.249857 17 C -0.320672 APT charges: 1 1 C -0.138178 2 C -0.126456 3 C 0.131012 4 C -0.232451 5 C -0.108070 6 C -0.168541 7 H 0.143598 8 H 0.149230 9 H 0.143136 10 H 0.148857 11 S 1.250047 12 O -0.549259 13 O -0.572110 14 C -0.072447 15 H 0.169269 16 H 0.153035 17 C -0.748398 18 H 0.214863 19 H 0.212863 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005421 2 C -0.126456 3 C 0.131012 4 C -0.083221 5 C 0.035066 6 C -0.019684 11 S 1.250047 12 O -0.549259 13 O -0.572110 14 C 0.249857 17 C -0.320672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8803 Y= -0.9945 Z= -0.0684 Tot= 4.0063 N-N= 3.383891227469D+02 E-N=-6.048305943182D+02 KE=-3.440956491137D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.036 -13.349 111.977 0.495 -0.075 22.308 Calling FoFJK, ICntrl= 100147 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 0.045820181 0.004571395 -0.001395363 2 6 -0.159781814 0.170226293 -0.030633409 3 6 -0.150467781 -0.166789841 -0.010184397 4 6 0.043440994 -0.003705970 0.000575865 5 6 -0.019599467 -0.039304364 -0.000124602 6 6 -0.020228135 0.039184302 0.000168934 7 1 -0.001114003 -0.000371393 -0.000460170 8 1 -0.001327757 -0.000222578 -0.000339173 9 1 0.000066908 0.000103607 -0.000143502 10 1 0.000343548 -0.000058983 -0.000099905 11 16 0.075532219 -0.008498948 -0.032016894 12 8 -0.004586875 0.010819699 0.025974116 13 8 -0.053175370 -0.008828442 0.009898178 14 6 0.102235066 -0.059325212 -0.009811902 15 1 -0.007504633 -0.024437137 -0.025631546 16 1 0.040737768 -0.044972779 0.049219087 17 6 0.068013258 0.061730105 0.016081613 18 1 0.017338037 0.028061016 -0.023711730 19 1 0.024257856 0.041819231 0.032634797 ------------------------------------------------------------------- Cartesian Forces: Max 0.170226293 RMS 0.052941340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.177213995 RMS 0.030075866 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04879 -0.02490 -0.00229 -0.00120 0.00248 Eigenvalues --- 0.01026 0.01176 0.01638 0.02111 0.02264 Eigenvalues --- 0.02288 0.02649 0.03009 0.03431 0.03995 Eigenvalues --- 0.04326 0.05375 0.07855 0.09061 0.09532 Eigenvalues --- 0.09991 0.10935 0.10971 0.11232 0.12558 Eigenvalues --- 0.13345 0.13614 0.14394 0.14500 0.16082 Eigenvalues --- 0.17355 0.18313 0.21751 0.23068 0.26335 Eigenvalues --- 0.26651 0.27589 0.27864 0.28010 0.28796 Eigenvalues --- 0.29036 0.30997 0.36755 0.38589 0.38930 Eigenvalues --- 0.40148 0.41742 0.66644 0.70786 0.81193 Eigenvalues --- 0.84487 RFO step: Lambda=-1.41528084D-01 EMin=-4.87866420D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.04745001 RMS(Int)= 0.00433391 Iteration 2 RMS(Cart)= 0.00413808 RMS(Int)= 0.00113903 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00113903 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 -0.02587 0.00000 -0.02305 -0.02305 2.76130 R2 2.54499 0.01890 0.00000 0.01312 0.01313 2.55812 R3 2.05986 0.00036 0.00000 0.00069 0.00069 2.06055 R4 2.81088 -0.05969 0.00000 -0.04255 -0.04263 2.76825 R5 2.53902 0.17721 0.00000 0.05512 0.05508 2.59410 R6 2.78435 -0.02350 0.00000 -0.02183 -0.02183 2.76252 R7 2.53902 0.17018 0.00000 0.05444 0.05439 2.59341 R8 2.54499 0.01891 0.00000 0.01317 0.01317 2.55816 R9 2.05986 -0.00024 0.00000 0.00045 0.00045 2.06032 R10 2.75557 -0.03534 0.00000 -0.02236 -0.02236 2.73322 R11 2.05732 -0.00001 0.00000 0.00007 0.00007 2.05739 R12 2.05732 -0.00028 0.00000 0.00001 0.00001 2.05733 R13 3.19036 0.00022 0.00000 -0.03915 -0.03904 3.15132 R14 2.77621 -0.05031 0.00000 -0.01691 -0.01691 2.75930 R15 3.36371 0.02407 0.00000 0.01937 0.01940 3.38311 R16 2.70231 0.00311 0.00000 -0.00276 -0.00275 2.69956 R17 2.02201 0.03282 0.00000 0.01661 0.01661 2.03862 R18 2.02201 0.04594 0.00000 0.01711 0.01711 2.03911 R19 2.02201 0.03332 0.00000 0.01647 0.01647 2.03848 R20 2.02201 0.04178 0.00000 0.01894 0.01894 2.04095 A1 2.13219 0.00245 0.00000 -0.00016 -0.00017 2.13202 A2 2.03050 -0.00007 0.00000 0.00445 0.00446 2.03496 A3 2.12049 -0.00238 0.00000 -0.00430 -0.00429 2.11621 A4 2.04475 0.00674 0.00000 0.00620 0.00623 2.05098 A5 2.09611 -0.00769 0.00000 -0.01432 -0.01425 2.08186 A6 2.14232 0.00094 0.00000 0.00812 0.00802 2.15034 A7 2.04475 0.00519 0.00000 0.00570 0.00573 2.05049 A8 2.14232 0.00096 0.00000 0.01033 0.01020 2.15252 A9 2.09611 -0.00615 0.00000 -0.01602 -0.01594 2.08017 A10 2.13219 0.00235 0.00000 -0.00050 -0.00052 2.13167 A11 2.03050 0.00019 0.00000 0.00497 0.00498 2.03548 A12 2.12049 -0.00254 0.00000 -0.00447 -0.00446 2.11603 A13 2.10623 -0.00824 0.00000 -0.00545 -0.00546 2.10076 A14 2.12942 0.00400 0.00000 -0.00084 -0.00083 2.12859 A15 2.04754 0.00425 0.00000 0.00629 0.00630 2.05384 A16 2.10623 -0.00848 0.00000 -0.00579 -0.00581 2.10042 A17 2.12942 0.00402 0.00000 -0.00057 -0.00057 2.12885 A18 2.04754 0.00446 0.00000 0.00637 0.00637 2.05391 A19 2.08519 0.00433 0.00000 0.16926 0.16609 2.25128 A20 1.79091 0.01965 0.00000 0.00993 0.00956 1.80047 A21 2.37317 -0.02695 0.00000 -0.19557 -0.19423 2.17894 A22 2.17324 0.02447 0.00000 0.02291 0.02330 2.19654 A23 2.15867 -0.02301 0.00000 -0.02489 -0.02526 2.13341 A24 2.10671 -0.00896 0.00000 -0.01450 -0.01371 2.09300 A25 1.54502 0.06199 0.00000 0.05200 0.05150 1.59652 A26 1.62040 0.01867 0.00000 0.02522 0.02530 1.64570 A27 2.15744 -0.04390 0.00000 -0.03710 -0.03693 2.12051 A28 1.91063 -0.01392 0.00000 -0.00924 -0.00896 1.90168 A29 2.15867 -0.02301 0.00000 -0.02675 -0.02652 2.13215 A30 1.78869 0.02626 0.00000 0.02339 0.02217 1.81086 A31 1.62480 0.03806 0.00000 0.03454 0.03544 1.66024 A32 1.90812 -0.01147 0.00000 -0.00598 -0.00555 1.90257 A33 2.04137 -0.01869 0.00000 -0.01263 -0.01292 2.02845 A34 1.91063 -0.00153 0.00000 -0.00530 -0.00587 1.90476 D1 -0.00572 0.00147 0.00000 0.00175 0.00184 -0.00387 D2 3.13521 -0.00091 0.00000 -0.00120 -0.00111 3.13410 D3 3.13639 0.00072 0.00000 0.00162 0.00168 3.13807 D4 -0.00587 -0.00166 0.00000 -0.00132 -0.00127 -0.00714 D5 0.00042 -0.00095 0.00000 -0.00197 -0.00192 -0.00150 D6 -3.14111 -0.00072 0.00000 -0.00086 -0.00088 3.14119 D7 3.14147 -0.00016 0.00000 -0.00184 -0.00175 3.13972 D8 -0.00006 0.00007 0.00000 -0.00073 -0.00071 -0.00077 D9 0.00807 -0.00080 0.00000 0.00019 -0.00003 0.00804 D10 -3.13284 -0.00434 0.00000 -0.00275 -0.00252 -3.13536 D11 -3.13284 0.00165 0.00000 0.00323 0.00306 -3.12977 D12 0.00944 -0.00189 0.00000 0.00029 0.00057 0.01001 D13 -3.14062 -0.00088 0.00000 0.02213 0.02272 -3.11790 D14 1.08801 0.00272 0.00000 0.02322 0.02287 1.11089 D15 -0.86449 -0.01798 0.00000 0.00446 0.00420 -0.86029 D16 0.00027 -0.00339 0.00000 0.01901 0.01958 0.01986 D17 -2.05428 0.00020 0.00000 0.02010 0.01974 -2.03454 D18 2.27640 -0.02049 0.00000 0.00134 0.00107 2.27747 D19 -0.00572 -0.00039 0.00000 -0.00195 -0.00174 -0.00745 D20 3.13639 -0.00056 0.00000 -0.00134 -0.00115 3.13523 D21 3.13521 0.00305 0.00000 0.00091 0.00066 3.13588 D22 -0.00587 0.00287 0.00000 0.00153 0.00125 -0.00462 D23 0.00027 0.00560 0.00000 -0.00940 -0.01000 -0.00973 D24 2.15935 -0.00185 0.00000 -0.01457 -0.01584 2.14351 D25 -2.19133 0.01008 0.00000 -0.00786 -0.00845 -2.19978 D26 -3.14062 0.00196 0.00000 -0.01243 -0.01254 3.13002 D27 -0.98154 -0.00548 0.00000 -0.01760 -0.01839 -0.99993 D28 0.95097 0.00645 0.00000 -0.01088 -0.01100 0.93997 D29 0.00042 0.00099 0.00000 0.00186 0.00176 0.00218 D30 -3.14112 0.00024 0.00000 0.00108 0.00101 -3.14010 D31 3.14147 0.00117 0.00000 0.00122 0.00115 -3.14056 D32 -0.00006 0.00043 0.00000 0.00044 0.00041 0.00035 D33 0.00243 -0.00039 0.00000 0.00010 0.00005 0.00247 D34 -3.13922 -0.00060 0.00000 -0.00097 -0.00095 -3.14017 D35 -3.13922 0.00033 0.00000 0.00084 0.00076 -3.13846 D36 0.00231 0.00011 0.00000 -0.00022 -0.00024 0.00207 D37 2.93144 -0.01397 0.00000 -0.07431 -0.08279 2.84865 D38 0.02384 0.00030 0.00000 0.01753 0.01903 0.04286 D39 -0.01462 -0.00439 0.00000 0.00099 0.00095 -0.01368 D40 -2.11951 -0.01263 0.00000 -0.00548 -0.00447 -2.12398 D41 1.98060 0.01410 0.00000 0.01689 0.01806 1.99867 D42 -2.86154 0.00457 0.00000 0.02750 0.02366 -2.83788 D43 1.31676 -0.00366 0.00000 0.02102 0.01824 1.33500 D44 -0.86631 0.02307 0.00000 0.04340 0.04077 -0.82554 D45 -0.01957 0.00369 0.00000 -0.02892 -0.03057 -0.05013 D46 2.25551 -0.00589 0.00000 -0.04119 -0.04208 2.21342 D47 -2.00824 -0.02564 0.00000 -0.04753 -0.04838 -2.05662 Item Value Threshold Converged? Maximum Force 0.177214 0.000450 NO RMS Force 0.030076 0.000300 NO Maximum Displacement 0.305957 0.001800 NO RMS Displacement 0.047820 0.001200 NO Predicted change in Energy=-4.474966D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696557 -1.408541 -0.001907 2 6 0 0.604836 -0.744079 -0.006783 3 6 0 0.616713 0.720766 -0.008834 4 6 0 -0.674568 1.405934 0.004587 5 6 0 -1.847932 0.730841 0.009942 6 6 0 -1.859349 -0.715461 0.005120 7 1 0 -0.687944 -2.498902 -0.003869 8 1 0 -0.649308 2.495904 0.009077 9 1 0 -2.808046 1.244096 0.018563 10 1 0 -2.827393 -1.213592 0.008369 11 16 0 3.392323 0.709784 -0.019825 12 8 0 3.051219 -0.922097 0.019242 13 8 0 4.632725 1.397616 0.327091 14 6 0 1.747293 -1.505135 -0.004880 15 1 0 1.963858 -2.152706 -0.840068 16 1 0 1.381485 -2.102274 0.816071 17 6 0 1.769381 1.465504 -0.020514 18 1 0 1.668516 2.080450 -0.901023 19 1 0 1.515052 2.050582 0.850951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461218 0.000000 3 C 2.501734 1.464894 0.000000 4 C 2.814568 2.501911 1.461862 0.000000 5 C 2.429560 2.862121 2.464737 1.353721 0.000000 6 C 1.353697 2.464380 2.862486 2.429819 1.446355 7 H 1.090397 2.179608 3.473962 3.904868 3.431764 8 H 3.904747 3.474279 2.180423 1.090272 2.133576 9 H 3.390470 3.949841 3.464621 2.139654 1.088726 10 H 2.139760 3.464227 3.950177 3.390662 2.177193 11 S 4.605058 3.143879 2.775653 4.126114 5.240381 12 O 3.779273 2.452990 2.937109 4.393340 5.170491 13 O 6.031916 4.574082 4.086481 5.317089 6.522583 14 C 2.445760 1.372741 2.496569 3.786795 4.233846 15 H 2.886885 2.127330 3.280638 4.509839 4.854596 16 H 2.338507 1.767758 3.038898 4.146491 4.370986 17 C 3.786995 2.497721 1.372376 2.444803 3.691288 18 H 4.309877 3.147863 1.936758 2.600989 3.875139 19 H 4.193342 3.061754 1.820620 2.434407 3.709269 6 7 8 9 10 6 C 0.000000 7 H 2.133761 0.000000 8 H 3.431775 4.994972 0.000000 9 H 2.177170 4.301787 2.495449 0.000000 10 H 1.088694 2.495880 4.301676 2.457785 0.000000 11 S 5.441691 5.190809 4.418805 6.223467 6.510379 12 O 4.914935 4.058102 5.037533 6.246870 5.885845 13 O 6.834895 6.603174 5.404373 7.448747 7.910332 14 C 3.692093 2.630200 4.663925 5.320708 4.583986 15 H 4.170962 2.801987 5.399931 5.920015 4.955589 16 H 3.617168 2.261007 5.091032 5.420921 4.376848 17 C 4.233786 4.664251 2.629193 4.582945 5.320594 18 H 4.591736 5.227643 2.524518 4.645937 5.647203 19 H 4.444436 5.126570 2.364639 4.475765 5.497419 11 12 13 14 15 11 S 0.000000 12 O 1.667608 0.000000 13 O 1.460158 2.824359 0.000000 14 C 2.759024 1.428544 4.106322 0.000000 15 H 3.302599 1.853420 4.592374 1.078790 0.000000 16 H 3.556665 2.194486 4.801968 1.079052 1.756274 17 C 1.790266 2.710227 2.885165 2.970762 3.714960 18 H 2.372076 3.431333 3.280406 3.696714 4.243884 19 H 2.465793 3.447952 3.228108 3.664629 4.552868 16 17 18 19 16 H 0.000000 17 C 3.685021 0.000000 18 H 4.530561 1.078716 0.000000 19 H 4.155151 1.080024 1.758936 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 -2.218863 1.223116 -0.031532 2 6 0 -0.825227 0.785465 0.005870 3 6 0 -0.569323 -0.656644 0.033250 4 6 0 -1.727805 -1.547963 0.010631 5 6 0 -2.996990 -1.078458 -0.025353 6 6 0 -3.249479 0.345545 -0.045536 7 1 0 -2.392205 2.299518 -0.048141 8 1 0 -1.521087 -2.618359 0.025256 9 1 0 -3.857754 -1.744920 -0.040748 10 1 0 -4.286790 0.674913 -0.073046 11 16 0 2.164896 -0.182114 0.089102 12 8 0 1.557282 1.369160 0.016506 13 8 0 3.508940 -0.657988 -0.225780 14 6 0 0.174177 1.726526 0.009451 15 1 0 0.263944 2.412973 0.836808 16 1 0 -0.270516 2.242459 -0.827457 17 6 0 0.690952 -1.198176 0.076417 18 1 0 0.677434 -1.808755 0.965596 19 1 0 0.554222 -1.829837 -0.788893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4872294 0.6486194 0.5188689 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3160132664 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003179 -0.000222 -0.003280 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) = 0.381084341795E-01 A.U. after 19 cycles NFock= 18 Conv=0.36D-08 -V/T= 1.0011 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 0.037636775 0.002535376 -0.001375880 2 6 -0.119725692 0.133929767 -0.024439774 3 6 -0.114336789 -0.129560283 -0.007365391 4 6 0.035594388 -0.002482751 0.000122970 5 6 -0.016009286 -0.031100046 0.000051822 6 6 -0.016100787 0.031224163 0.000239381 7 1 -0.001383875 -0.000347245 -0.000400130 8 1 -0.001536905 -0.000091990 -0.000281473 9 1 0.000256959 0.000499127 -0.000119574 10 1 0.000472069 -0.000459336 -0.000089508 11 16 0.061717335 -0.010873564 -0.031475278 12 8 -0.007276340 0.011886944 0.023377167 13 8 -0.041890010 -0.007826727 0.010245922 14 6 0.072459381 -0.047659504 -0.005146029 15 1 -0.008065507 -0.018291389 -0.020741528 16 1 0.036339459 -0.034708769 0.036919319 17 6 0.044988947 0.048105496 0.014886500 18 1 0.014668571 0.021788741 -0.017850735 19 1 0.022191308 0.033431988 0.023442219 ------------------------------------------------------------------- Cartesian Forces: Max 0.133929767 RMS 0.040935768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133730441 RMS 0.023295070 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= -4.44D-02 DEPred=-4.47D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7789D-01 Trust test= 9.92D-01 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.594 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06355445 RMS(Int)= 0.02379542 Iteration 2 RMS(Cart)= 0.03789886 RMS(Int)= 0.00909497 Iteration 3 RMS(Cart)= 0.00353788 RMS(Int)= 0.00837440 Iteration 4 RMS(Cart)= 0.00022380 RMS(Int)= 0.00837322 Iteration 5 RMS(Cart)= 0.00001227 RMS(Int)= 0.00837321 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00837321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76130 -0.02089 -0.04610 0.00000 -0.04603 2.71527 R2 2.55812 0.01525 0.02625 0.00000 0.02637 2.58448 R3 2.06055 0.00034 0.00137 0.00000 0.00137 2.06192 R4 2.76825 -0.04715 -0.08526 0.00000 -0.08363 2.68462 R5 2.59410 0.13373 0.11016 0.00000 0.11211 2.70621 R6 2.76252 -0.01898 -0.04366 0.00000 -0.04377 2.71875 R7 2.59341 0.12851 0.10878 0.00000 0.10863 2.70205 R8 2.55816 0.01525 0.02634 0.00000 0.02628 2.58444 R9 2.06032 -0.00013 0.00090 0.00000 0.00090 2.06122 R10 2.73322 -0.02730 -0.04472 0.00000 -0.04466 2.68855 R11 2.05739 0.00001 0.00014 0.00000 0.00014 2.05754 R12 2.05733 -0.00021 0.00002 0.00000 0.00002 2.05735 R13 3.15132 -0.00217 -0.07808 0.00000 -0.07911 3.07221 R14 2.75930 -0.03684 -0.03383 0.00000 -0.03383 2.72547 R15 3.38311 0.01923 0.03880 0.00000 0.03718 3.42030 R16 2.69956 0.00204 -0.00550 0.00000 -0.00576 2.69380 R17 2.03862 0.02542 0.03322 0.00000 0.03322 2.07184 R18 2.03911 0.03498 0.03421 0.00000 0.03421 2.07332 R19 2.03848 0.02562 0.03294 0.00000 0.03294 2.07142 R20 2.04095 0.03180 0.03788 0.00000 0.03788 2.07883 A1 2.13202 0.00146 -0.00035 0.00000 -0.00017 2.13185 A2 2.03496 0.00070 0.00892 0.00000 0.00883 2.04379 A3 2.11621 -0.00216 -0.00857 0.00000 -0.00866 2.10754 A4 2.05098 0.00578 0.01245 0.00000 0.01183 2.06281 A5 2.08186 -0.00684 -0.02850 0.00000 -0.02912 2.05274 A6 2.15034 0.00106 0.01604 0.00000 0.01726 2.16760 A7 2.05049 0.00439 0.01146 0.00000 0.01190 2.06239 A8 2.15252 0.00118 0.02041 0.00000 0.01928 2.17181 A9 2.08017 -0.00558 -0.03188 0.00000 -0.03119 2.04898 A10 2.13167 0.00141 -0.00104 0.00000 -0.00121 2.13047 A11 2.03548 0.00087 0.00995 0.00000 0.01004 2.04552 A12 2.11603 -0.00228 -0.00892 0.00000 -0.00883 2.10720 A13 2.10076 -0.00639 -0.01093 0.00000 -0.01093 2.08983 A14 2.12859 0.00262 -0.00167 0.00000 -0.00167 2.12692 A15 2.05384 0.00377 0.01259 0.00000 0.01260 2.06643 A16 2.10042 -0.00664 -0.01161 0.00000 -0.01143 2.08899 A17 2.12885 0.00268 -0.00114 0.00000 -0.00123 2.12762 A18 2.05391 0.00396 0.01275 0.00000 0.01266 2.06657 A19 2.25128 0.00919 0.33218 0.00000 0.30095 2.55224 A20 1.80047 0.01467 0.01912 0.00000 0.02398 1.82445 A21 2.17894 -0.02836 -0.38846 0.00000 -0.36759 1.81135 A22 2.19654 0.02021 0.04660 0.00000 0.04377 2.24031 A23 2.13341 -0.01883 -0.05052 0.00000 -0.05250 2.08091 A24 2.09300 -0.00854 -0.02741 0.00000 -0.02335 2.06965 A25 1.59652 0.05068 0.10300 0.00000 0.10035 1.69687 A26 1.64570 0.01621 0.05060 0.00000 0.05164 1.69734 A27 2.12051 -0.03598 -0.07385 0.00000 -0.07323 2.04729 A28 1.90168 -0.01079 -0.01791 0.00000 -0.01666 1.88501 A29 2.13215 -0.01824 -0.05304 0.00000 -0.05573 2.07642 A30 1.81086 0.02115 0.04435 0.00000 0.03610 1.84696 A31 1.66024 0.03122 0.07088 0.00000 0.07952 1.73976 A32 1.90257 -0.00947 -0.01110 0.00000 -0.00568 1.89689 A33 2.02845 -0.01533 -0.02585 0.00000 -0.02830 2.00015 A34 1.90476 -0.00247 -0.01175 0.00000 -0.01554 1.88922 D1 -0.00387 0.00132 0.00369 0.00000 0.00426 0.00039 D2 3.13410 -0.00096 -0.00223 0.00000 -0.00048 3.13362 D3 3.13807 0.00069 0.00336 0.00000 0.00351 3.14158 D4 -0.00714 -0.00158 -0.00255 0.00000 -0.00123 -0.00838 D5 -0.00150 -0.00083 -0.00384 0.00000 -0.00320 -0.00471 D6 3.14119 -0.00061 -0.00176 0.00000 -0.00187 3.13932 D7 3.13972 -0.00018 -0.00350 0.00000 -0.00242 3.13730 D8 -0.00077 0.00004 -0.00142 0.00000 -0.00109 -0.00186 D9 0.00804 -0.00072 -0.00005 0.00000 -0.00180 0.00625 D10 -3.13536 -0.00390 -0.00504 0.00000 -0.00330 -3.13866 D11 -3.12977 0.00167 0.00613 0.00000 0.00339 -3.12639 D12 0.01001 -0.00151 0.00114 0.00000 0.00189 0.01189 D13 -3.11790 -0.00048 0.04544 0.00000 0.04906 -3.06884 D14 1.11089 0.00175 0.04575 0.00000 0.04392 1.15481 D15 -0.86029 -0.01536 0.00840 0.00000 0.00662 -0.85367 D16 0.01986 -0.00288 0.03917 0.00000 0.04399 0.06384 D17 -2.03454 -0.00065 0.03948 0.00000 0.03885 -1.99570 D18 2.27747 -0.01776 0.00213 0.00000 0.00155 2.27901 D19 -0.00745 -0.00034 -0.00347 0.00000 -0.00156 -0.00901 D20 3.13523 -0.00051 -0.00231 0.00000 -0.00084 3.13440 D21 3.13588 0.00270 0.00133 0.00000 -0.00022 3.13566 D22 -0.00462 0.00253 0.00249 0.00000 0.00051 -0.00412 D23 -0.00973 0.00509 -0.02000 0.00000 -0.02642 -0.03614 D24 2.14351 -0.00152 -0.03169 0.00000 -0.04140 2.10211 D25 -2.19978 0.00920 -0.01691 0.00000 -0.02238 -2.22216 D26 3.13002 0.00186 -0.02509 0.00000 -0.02786 3.10216 D27 -0.99993 -0.00474 -0.03678 0.00000 -0.04285 -1.04278 D28 0.93997 0.00598 -0.02200 0.00000 -0.02382 0.91614 D29 0.00218 0.00086 0.00352 0.00000 0.00266 0.00484 D30 -3.14010 0.00020 0.00203 0.00000 0.00144 -3.13866 D31 -3.14056 0.00103 0.00231 0.00000 0.00192 -3.13864 D32 0.00035 0.00038 0.00082 0.00000 0.00070 0.00105 D33 0.00247 -0.00033 0.00010 0.00000 -0.00037 0.00210 D34 -3.14017 -0.00054 -0.00190 0.00000 -0.00167 3.14134 D35 -3.13846 0.00030 0.00152 0.00000 0.00081 -3.13765 D36 0.00207 0.00009 -0.00047 0.00000 -0.00049 0.00159 D37 2.84865 -0.01784 -0.16558 0.00000 -0.21248 2.63618 D38 0.04286 0.00178 0.03805 0.00000 0.04248 0.08534 D39 -0.01368 -0.00446 0.00190 0.00000 0.00673 -0.00695 D40 -2.12398 -0.01129 -0.00894 0.00000 0.00380 -2.12018 D41 1.99867 0.01123 0.03613 0.00000 0.04867 2.04734 D42 -2.83788 0.00507 0.04731 0.00000 0.01377 -2.82411 D43 1.33500 -0.00175 0.03647 0.00000 0.01084 1.34584 D44 -0.82554 0.02077 0.08154 0.00000 0.05572 -0.76982 D45 -0.05013 0.00208 -0.06113 0.00000 -0.06885 -0.11898 D46 2.21342 -0.00672 -0.08417 0.00000 -0.08799 2.12543 D47 -2.05662 -0.02186 -0.09677 0.00000 -0.10098 -2.15760 Item Value Threshold Converged? Maximum Force 0.133730 0.000450 NO RMS Force 0.023295 0.000300 NO Maximum Displacement 0.567627 0.001800 NO RMS Displacement 0.091935 0.001200 NO Predicted change in Energy=-6.626822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700006 -1.390299 0.001035 2 6 0 0.580684 -0.739100 -0.017273 3 6 0 0.611437 0.681205 -0.017678 4 6 0 -0.641628 1.387615 0.008190 5 6 0 -1.843161 0.734525 0.022332 6 6 0 -1.873372 -0.687866 0.017395 7 1 0 -0.702879 -2.481418 0.001034 8 1 0 -0.599494 2.477533 0.014482 9 1 0 -2.789614 1.272514 0.039193 10 1 0 -2.841684 -1.185372 0.029138 11 16 0 3.408490 0.619781 -0.008676 12 8 0 3.034783 -0.961376 0.049000 13 8 0 4.332350 1.649091 0.400112 14 6 0 1.747484 -1.569376 -0.023376 15 1 0 1.940063 -2.196999 -0.901457 16 1 0 1.453829 -2.226094 0.805020 17 6 0 1.807787 1.464037 -0.038234 18 1 0 1.749690 2.074891 -0.946542 19 1 0 1.617545 2.115398 0.827614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436858 0.000000 3 C 2.451807 1.420638 0.000000 4 C 2.778536 2.453082 1.438699 0.000000 5 C 2.412910 2.836929 2.455503 1.367629 0.000000 6 C 1.367650 2.454835 2.837227 2.413483 1.422720 7 H 1.091124 2.164149 3.424903 3.869525 3.412182 8 H 3.869160 3.426449 2.166606 1.090750 2.141226 9 H 3.385040 3.925391 3.452540 2.151292 1.088802 10 H 2.151644 3.451654 3.925601 3.385402 2.164046 11 S 4.573866 3.137375 2.797743 4.122295 5.252997 12 O 3.759644 2.465036 2.928332 4.362960 5.164410 13 O 5.892517 4.466841 3.867370 4.996241 6.254285 14 C 2.454153 1.432067 2.521061 3.801663 4.266471 15 H 2.904345 2.180633 3.290953 4.510215 4.874423 16 H 2.446211 1.910418 3.136692 4.252619 4.499778 17 C 3.799710 2.521910 1.429861 2.451046 3.723611 18 H 4.348155 3.185697 2.025036 2.665008 3.955235 19 H 4.283011 3.152312 1.945169 2.510973 3.812057 6 7 8 9 10 6 C 0.000000 7 H 2.141763 0.000000 8 H 3.412114 4.960047 0.000000 9 H 2.164040 4.295105 2.499862 0.000000 10 H 1.088705 2.501003 4.294706 2.458458 0.000000 11 S 5.441386 5.149843 4.417660 6.232564 6.505743 12 O 4.915871 4.035214 5.003524 6.238106 5.880769 13 O 6.642200 6.524868 5.015786 7.141040 7.722601 14 C 3.726837 2.614707 4.678376 5.354018 4.605505 15 H 4.202863 2.807228 5.398105 5.940723 4.975390 16 H 3.749234 2.315809 5.192801 5.552797 4.487374 17 C 4.264353 4.676708 2.612461 4.602040 5.351774 18 H 4.657100 5.260509 2.569893 4.713891 5.715067 19 H 4.549862 5.215201 2.389055 4.555778 5.605120 11 12 13 14 15 11 S 0.000000 12 O 1.625743 0.000000 13 O 1.442257 2.936239 0.000000 14 C 2.748011 1.425498 4.149627 0.000000 15 H 3.299634 1.904875 4.712699 1.096369 0.000000 16 H 3.547084 2.161132 4.844264 1.097156 1.774637 17 C 1.809943 2.719514 2.569010 3.034048 3.763752 18 H 2.397615 3.444051 2.943622 3.759378 4.276368 19 H 2.478657 3.475823 2.787538 3.783996 4.657303 16 17 18 19 16 H 0.000000 17 C 3.801766 0.000000 18 H 4.653383 1.096148 0.000000 19 H 4.344636 1.100071 1.779531 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 -2.213726 1.176876 -0.045184 2 6 0 -0.837766 0.767325 0.014493 3 6 0 -0.552752 -0.623866 0.054076 4 6 0 -1.657838 -1.544600 0.024260 5 6 0 -2.956384 -1.118850 -0.029841 6 6 0 -3.241361 0.274615 -0.064132 7 1 0 -2.412279 2.249370 -0.074898 8 1 0 -1.420742 -2.608996 0.048380 9 1 0 -3.790334 -1.818585 -0.049565 10 1 0 -4.282678 0.589377 -0.107294 11 16 0 2.187364 -0.060448 0.095118 12 8 0 1.537520 1.425882 -0.012419 13 8 0 3.290059 -0.916036 -0.268389 14 6 0 0.160715 1.793886 0.019592 15 1 0 0.217276 2.466305 0.883697 16 1 0 -0.226789 2.367471 -0.831638 17 6 0 0.763820 -1.177987 0.118019 18 1 0 0.795303 -1.767883 1.041367 19 1 0 0.713534 -1.873043 -0.733171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3701304 0.6716528 0.5286909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9322221582 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006468 -0.001062 -0.002847 Ang= 0.82 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) = -0.216147826943E-01 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 0.9994 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 0.020076518 -0.003090101 -0.001142603 2 6 -0.053970500 0.062290782 -0.014932689 3 6 -0.052636174 -0.056913018 -0.003652823 4 6 0.018391376 0.001944460 -0.000160429 5 6 -0.009401056 -0.014032188 0.000208407 6 6 -0.009332256 0.014273605 0.000278971 7 1 -0.001966856 -0.000298901 -0.000271934 8 1 -0.001866226 0.000168656 -0.000155669 9 1 0.000616196 0.001262851 -0.000088961 10 1 0.000767562 -0.001249344 -0.000068376 11 16 0.031434504 -0.004037533 -0.017789144 12 8 -0.007936162 0.010373064 0.015060747 13 8 -0.008816201 -0.003465278 0.009928891 14 6 0.026506305 -0.027103358 0.000543321 15 1 -0.008790503 -0.007204991 -0.011014378 16 1 0.026842282 -0.016593855 0.017380675 17 6 0.001685485 0.016013602 0.004689544 18 1 0.009895617 0.011161618 -0.006572533 19 1 0.018500089 0.016499928 0.007758984 ------------------------------------------------------------------- Cartesian Forces: Max 0.062290782 RMS 0.018963055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061695580 RMS 0.011380025 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.16567 -0.02632 -0.00228 -0.00121 0.00248 Eigenvalues --- 0.01026 0.01176 0.01637 0.02110 0.02264 Eigenvalues --- 0.02288 0.02648 0.03008 0.03414 0.03998 Eigenvalues --- 0.04320 0.05367 0.07534 0.08787 0.09505 Eigenvalues --- 0.09994 0.10936 0.10971 0.11228 0.12015 Eigenvalues --- 0.12936 0.13531 0.14355 0.14399 0.15945 Eigenvalues --- 0.16902 0.18250 0.21248 0.22874 0.25641 Eigenvalues --- 0.26359 0.26683 0.27627 0.27883 0.28013 Eigenvalues --- 0.28917 0.30330 0.31942 0.38592 0.39318 Eigenvalues --- 0.40091 0.41822 0.53023 0.66639 0.71150 Eigenvalues --- 0.81145 RFO step: Lambda=-1.74263909D-01 EMin=-1.65673436D-01 I= 1 Eig= -1.66D-01 Dot1= 2.27D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -2.63D-02 Dot1= -3.95D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -2.28D-03 Dot1= 1.63D-04 I= 3 Stepn= 1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 2.69D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.42D-03. Quartic linear search produced a step of 0.54311. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07260929 RMS(Int)= 0.00551130 Iteration 2 RMS(Cart)= 0.00489312 RMS(Int)= 0.00339793 Iteration 3 RMS(Cart)= 0.00002039 RMS(Int)= 0.00339790 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00339790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71527 -0.00876 -0.02500 -0.04353 -0.06851 2.64675 R2 2.58448 0.00932 0.01432 0.02611 0.04048 2.62496 R3 2.06192 0.00030 0.00075 0.00037 0.00112 2.06304 R4 2.68462 -0.01798 -0.04542 -0.08043 -0.12563 2.55899 R5 2.70621 0.06170 0.06089 0.15347 0.21480 2.92101 R6 2.71875 -0.00746 -0.02377 -0.03797 -0.06179 2.65696 R7 2.70205 0.06003 0.05900 0.14246 0.20130 2.90334 R8 2.58444 0.00946 0.01427 0.02545 0.03970 2.62415 R9 2.06122 0.00010 0.00049 -0.00091 -0.00042 2.06080 R10 2.68855 -0.00915 -0.02426 -0.04069 -0.06492 2.62363 R11 2.05754 0.00009 0.00008 -0.00020 -0.00012 2.05742 R12 2.05735 -0.00011 0.00001 -0.00097 -0.00096 2.05640 R13 3.07221 -0.00219 -0.04297 0.06765 0.02471 3.09692 R14 2.72547 -0.00531 -0.01837 -0.06630 -0.08467 2.64080 R15 3.42030 0.01505 0.02020 0.02070 0.04042 3.46072 R16 2.69380 0.00243 -0.00313 -0.01337 -0.01647 2.67733 R17 2.07184 0.01140 0.01804 0.04040 0.05844 2.13028 R18 2.07332 0.01587 0.01858 0.05084 0.06942 2.14274 R19 2.07142 0.01114 0.01789 0.03225 0.05014 2.12156 R20 2.07883 0.01268 0.02058 0.04302 0.06360 2.14243 A1 2.13185 -0.00101 -0.00009 -0.00136 -0.00150 2.13035 A2 2.04379 0.00253 0.00480 0.00272 0.00754 2.05133 A3 2.10754 -0.00152 -0.00470 -0.00135 -0.00604 2.10151 A4 2.06281 0.00414 0.00643 0.01388 0.02033 2.08314 A5 2.05274 -0.00285 -0.01581 -0.02083 -0.03640 2.01635 A6 2.16760 -0.00130 0.00937 0.00690 0.01596 2.18355 A7 2.06239 0.00225 0.00647 0.00980 0.01657 2.07896 A8 2.17181 -0.00073 0.01047 -0.00101 0.00852 2.18033 A9 2.04898 -0.00152 -0.01694 -0.00884 -0.02526 2.02373 A10 2.13047 -0.00070 -0.00066 -0.00135 -0.00218 2.12829 A11 2.04552 0.00228 0.00545 0.00199 0.00753 2.05304 A12 2.10720 -0.00157 -0.00480 -0.00063 -0.00535 2.10185 A13 2.08983 -0.00217 -0.00594 -0.01009 -0.01612 2.07371 A14 2.12692 -0.00036 -0.00091 0.00422 0.00336 2.13028 A15 2.06643 0.00253 0.00684 0.00587 0.01276 2.07919 A16 2.08899 -0.00251 -0.00621 -0.01089 -0.01713 2.07186 A17 2.12762 -0.00025 -0.00067 0.00422 0.00357 2.13119 A18 2.06657 0.00276 0.00687 0.00667 0.01356 2.08013 A19 2.55224 -0.00033 0.16345 -0.30898 -0.15641 2.39583 A20 1.82445 0.00069 0.01302 0.00893 0.02323 1.84768 A21 1.81135 -0.00329 -0.19964 0.30022 0.10936 1.92071 A22 2.24031 0.01592 0.02377 0.00117 0.02442 2.26473 A23 2.08091 -0.00966 -0.02851 -0.00399 -0.03347 2.04744 A24 2.06965 -0.00944 -0.01268 -0.03560 -0.04586 2.02379 A25 1.69687 0.03175 0.05450 0.08883 0.14253 1.83940 A26 1.69734 0.01154 0.02805 0.02185 0.04965 1.74699 A27 2.04729 -0.02323 -0.03977 -0.06992 -0.10829 1.93900 A28 1.88501 -0.00534 -0.00905 -0.01552 -0.02327 1.86175 A29 2.07642 -0.00464 -0.03027 -0.00768 -0.03874 2.03767 A30 1.84696 0.01169 0.01961 0.04525 0.06079 1.90775 A31 1.73976 0.01777 0.04319 0.03242 0.07796 1.81773 A32 1.89689 -0.00692 -0.00308 -0.03295 -0.03375 1.86314 A33 2.00015 -0.01267 -0.01537 -0.02844 -0.04420 1.95595 A34 1.88922 -0.00238 -0.00844 0.00098 -0.01291 1.87632 D1 0.00039 0.00095 0.00231 0.00114 0.00377 0.00416 D2 3.13362 -0.00053 -0.00026 -0.00536 -0.00494 3.12867 D3 3.14158 0.00048 0.00191 -0.00071 0.00131 -3.14030 D4 -0.00838 -0.00101 -0.00067 -0.00722 -0.00741 -0.01578 D5 -0.00471 -0.00054 -0.00174 -0.00121 -0.00270 -0.00740 D6 3.13932 -0.00042 -0.00102 -0.00099 -0.00205 3.13727 D7 3.13730 -0.00005 -0.00132 0.00071 -0.00017 3.13714 D8 -0.00186 0.00007 -0.00059 0.00092 0.00048 -0.00138 D9 0.00625 -0.00056 -0.00098 0.00053 -0.00118 0.00507 D10 -3.13866 -0.00321 -0.00179 -0.01652 -0.01821 3.12631 D11 -3.12639 0.00104 0.00184 0.00764 0.00870 -3.11769 D12 0.01189 -0.00161 0.00102 -0.00942 -0.00833 0.00356 D13 -3.06884 -0.00035 0.02665 -0.03938 -0.01112 -3.07996 D14 1.15481 0.00029 0.02385 -0.03489 -0.01251 1.14230 D15 -0.85367 -0.01052 0.00360 -0.06084 -0.05834 -0.91201 D16 0.06384 -0.00191 0.02389 -0.04628 -0.02041 0.04343 D17 -1.99570 -0.00127 0.02110 -0.04180 -0.02179 -2.01749 D18 2.27901 -0.01208 0.00084 -0.06774 -0.06763 2.21139 D19 -0.00901 -0.00019 -0.00085 -0.00212 -0.00227 -0.01128 D20 3.13440 -0.00043 -0.00045 -0.00378 -0.00374 3.13066 D21 3.13566 0.00226 -0.00012 0.01371 0.01321 -3.13432 D22 -0.00412 0.00202 0.00027 0.01205 0.01173 0.00762 D23 -0.03614 0.00246 -0.01435 0.05934 0.04274 0.00659 D24 2.10211 -0.00019 -0.02248 0.04795 0.02043 2.12253 D25 -2.22216 0.00742 -0.01215 0.07478 0.06243 -2.15973 D26 3.10216 -0.00016 -0.01513 0.04244 0.02626 3.12842 D27 -1.04278 -0.00281 -0.02327 0.03105 0.00395 -1.03883 D28 0.91614 0.00480 -0.01294 0.05788 0.04595 0.96210 D29 0.00484 0.00060 0.00144 0.00199 0.00314 0.00798 D30 -3.13866 0.00011 0.00078 -0.00037 0.00020 -3.13846 D31 -3.13864 0.00085 0.00104 0.00372 0.00467 -3.13397 D32 0.00105 0.00036 0.00038 0.00135 0.00173 0.00278 D33 0.00210 -0.00026 -0.00020 -0.00041 -0.00081 0.00129 D34 3.14134 -0.00037 -0.00091 -0.00062 -0.00144 3.13990 D35 -3.13765 0.00022 0.00044 0.00187 0.00206 -3.13560 D36 0.00159 0.00011 -0.00026 0.00166 0.00142 0.00301 D37 2.63618 -0.01034 -0.11540 0.16690 0.03025 2.66643 D38 0.08534 -0.00092 0.02307 -0.00059 0.02598 0.11132 D39 -0.00695 -0.00058 0.00365 -0.04986 -0.04491 -0.05186 D40 -2.12018 -0.00715 0.00206 -0.07758 -0.07094 -2.19112 D41 2.04734 0.00957 0.02643 -0.03530 -0.00515 2.04219 D42 -2.82411 0.00404 0.00748 0.04634 0.04190 -2.78220 D43 1.34584 -0.00253 0.00589 0.01861 0.01587 1.36172 D44 -0.76982 0.01419 0.03026 0.06089 0.08166 -0.68816 D45 -0.11898 0.00251 -0.03739 0.04792 0.00670 -0.11229 D46 2.12543 -0.00619 -0.04779 0.01715 -0.03308 2.09235 D47 -2.15760 -0.01406 -0.05484 -0.01389 -0.07157 -2.22917 Item Value Threshold Converged? Maximum Force 0.061696 0.000450 NO RMS Force 0.011380 0.000300 NO Maximum Displacement 0.338944 0.001800 NO RMS Displacement 0.073030 0.001200 NO Predicted change in Energy=-5.569500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708168 -1.358986 0.002090 2 6 0 0.520733 -0.687462 -0.021217 3 6 0 0.537262 0.666567 -0.029900 4 6 0 -0.682371 1.365784 -0.009044 5 6 0 -1.905670 0.708821 0.006946 6 6 0 -1.919643 -0.679467 0.011824 7 1 0 -0.686748 -2.450463 0.009799 8 1 0 -0.640620 2.455510 -0.006049 9 1 0 -2.851208 1.248386 0.020213 10 1 0 -2.874929 -1.200433 0.025942 11 16 0 3.408906 0.642071 -0.041340 12 8 0 3.037093 -0.951762 0.043383 13 8 0 4.425916 1.484600 0.415498 14 6 0 1.774292 -1.591778 -0.011280 15 1 0 1.921224 -2.241415 -0.920773 16 1 0 1.633190 -2.292059 0.869290 17 6 0 1.807609 1.530661 -0.035799 18 1 0 1.801888 2.192836 -0.942390 19 1 0 1.693548 2.197278 0.874116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400602 0.000000 3 C 2.378022 1.354159 0.000000 4 C 2.724915 2.379796 1.406003 0.000000 5 C 2.389532 2.799613 2.443575 1.388638 0.000000 6 C 1.389069 2.440613 2.801773 2.390466 1.388367 7 H 1.091714 2.137088 3.348978 3.816296 3.386274 8 H 3.815103 3.350708 2.142029 1.090530 2.156720 9 H 3.375106 3.888343 3.438423 2.172209 1.088737 10 H 2.172685 3.434514 3.889969 3.375500 2.141279 11 S 4.577818 3.179561 2.871771 4.154919 5.315215 12 O 3.767562 2.531027 2.978845 4.382714 5.214382 13 O 5.883512 4.489881 3.998648 5.127275 6.392005 14 C 2.493387 1.545734 2.575017 3.844785 4.339955 15 H 2.923022 2.277135 3.341461 4.541127 4.920332 16 H 2.665449 2.145995 3.280712 4.417364 4.719370 17 C 3.831531 2.564436 1.536383 2.495576 3.803378 18 H 4.450603 3.284211 2.182067 2.779694 4.104818 19 H 4.379005 3.240191 2.120687 2.667648 3.990220 6 7 8 9 10 6 C 0.000000 7 H 2.157883 0.000000 8 H 3.385898 4.906215 0.000000 9 H 2.141145 4.285613 2.518837 0.000000 10 H 1.088198 2.520113 4.284750 2.448941 0.000000 11 S 5.490239 5.132325 4.437169 6.289709 6.548735 12 O 4.964311 4.014253 5.013733 6.285959 5.917276 13 O 6.716566 6.464414 5.175920 7.291679 7.788677 14 C 3.804997 2.606627 4.713000 5.427962 4.665811 15 H 4.249903 2.776902 5.427786 5.986674 4.998299 16 H 3.994787 2.479099 5.336276 5.776289 4.714448 17 C 4.333514 4.698217 2.617261 4.667696 5.421148 18 H 4.796921 5.353523 2.628988 4.844574 5.858717 19 H 4.698336 5.292858 2.507930 4.720631 5.756285 11 12 13 14 15 11 S 0.000000 12 O 1.638818 0.000000 13 O 1.397450 2.828985 0.000000 14 C 2.768203 1.416784 4.083791 0.000000 15 H 3.361709 1.959073 4.684260 1.127295 0.000000 16 H 3.548455 2.109375 4.718941 1.133891 1.813795 17 C 1.831332 2.771340 2.657315 3.122713 3.876163 18 H 2.408168 3.519372 3.038253 3.897567 4.435909 19 H 2.489815 3.523021 2.860782 3.891964 4.793271 16 17 18 19 16 H 0.000000 17 C 3.932276 0.000000 18 H 4.839931 1.122683 0.000000 19 H 4.489745 1.133725 1.819739 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 -2.187676 1.180150 -0.044041 2 6 0 -0.866999 0.717830 0.017261 3 6 0 -0.631257 -0.615185 0.052510 4 6 0 -1.720500 -1.503645 0.020403 5 6 0 -3.033459 -1.054665 -0.033189 6 6 0 -3.272325 0.312624 -0.065246 7 1 0 -2.343416 2.260324 -0.072458 8 1 0 -1.502479 -2.571991 0.039371 9 1 0 -3.878385 -1.740932 -0.055228 10 1 0 -4.298876 0.671043 -0.108881 11 16 0 2.197332 -0.123918 0.121877 12 8 0 1.573976 1.386708 -0.001254 13 8 0 3.347868 -0.796991 -0.297773 14 6 0 0.223157 1.813664 0.015305 15 1 0 0.241611 2.492846 0.914841 16 1 0 -0.009187 2.467670 -0.881355 17 6 0 0.761946 -1.261023 0.100986 18 1 0 0.842668 -1.900897 1.019931 19 1 0 0.778684 -1.951619 -0.797975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4095391 0.6526260 0.5193210 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1725198324 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004872 0.000729 0.005657 Ang= -0.86 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) = -0.349859535111E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 0.9990 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 -0.007459039 -0.016036160 -0.000651267 2 6 0.031202147 -0.050550877 -0.005019312 3 6 0.032696703 0.051676092 -0.002478350 4 6 -0.005355778 0.014416287 -0.000468411 5 6 -0.000239089 0.013599813 0.000227890 6 6 -0.000777291 -0.013817362 0.000125902 7 1 -0.003405933 -0.000604034 -0.000027465 8 1 -0.003007473 0.000676032 -0.000180252 9 1 0.001427275 0.003023850 -0.000118983 10 1 0.001352975 -0.003067546 -0.000011791 11 16 -0.006690732 -0.027430450 -0.039139185 12 8 -0.011215340 0.005662536 0.009232559 13 8 0.015773695 0.023925571 0.025618987 14 6 -0.018586450 -0.003399429 0.005749833 15 1 -0.010370332 0.006951050 0.004312099 16 1 0.010337529 0.009174259 -0.006359760 17 6 -0.035057476 -0.004476867 0.012351419 18 1 0.001246105 -0.005251326 0.008905848 19 1 0.008128505 -0.004471437 -0.012069762 ------------------------------------------------------------------- Cartesian Forces: Max 0.051676092 RMS 0.016145089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044940331 RMS 0.008600180 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02780 -0.00228 -0.00120 0.00248 0.01026 Eigenvalues --- 0.01176 0.01634 0.02109 0.02263 0.02288 Eigenvalues --- 0.02645 0.03008 0.03417 0.03992 0.04311 Eigenvalues --- 0.05349 0.07726 0.08927 0.09395 0.09930 Eigenvalues --- 0.10936 0.10972 0.11230 0.12306 0.13219 Eigenvalues --- 0.13464 0.14363 0.14395 0.15912 0.17480 Eigenvalues --- 0.18318 0.20371 0.22987 0.26315 0.26524 Eigenvalues --- 0.27549 0.27845 0.28008 0.28349 0.28887 Eigenvalues --- 0.30883 0.35120 0.38151 0.38643 0.40631 Eigenvalues --- 0.42465 0.49630 0.66619 0.71260 0.81101 Eigenvalues --- 1.12792 RFO step: Lambda=-3.35371889D-02 EMin=-2.77958221D-02 Quartic linear search produced a step of -0.32262. Iteration 1 RMS(Cart)= 0.05519798 RMS(Int)= 0.06785330 Iteration 2 RMS(Cart)= 0.04701937 RMS(Int)= 0.02903186 Iteration 3 RMS(Cart)= 0.02849341 RMS(Int)= 0.01447790 Iteration 4 RMS(Cart)= 0.00353696 RMS(Int)= 0.01422848 Iteration 5 RMS(Cart)= 0.00005435 RMS(Int)= 0.01422842 Iteration 6 RMS(Cart)= 0.00000191 RMS(Int)= 0.01422842 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.01422842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64675 0.01323 0.02210 -0.00706 0.01474 2.66150 R2 2.62496 0.00233 -0.01306 0.01199 -0.00118 2.62378 R3 2.06304 0.00054 -0.00036 -0.00136 -0.00172 2.06132 R4 2.55899 0.04494 0.04053 0.05823 0.09245 2.65144 R5 2.92101 -0.02745 -0.06930 -0.01506 -0.09067 2.83034 R6 2.65696 0.01071 0.01993 -0.00992 0.01014 2.66710 R7 2.90334 -0.02791 -0.06494 -0.01661 -0.08209 2.82125 R8 2.62415 0.00281 -0.01281 0.01235 -0.00016 2.62398 R9 2.06080 0.00056 0.00013 -0.00151 -0.00137 2.05943 R10 2.62363 0.02369 0.02094 0.01098 0.03212 2.65575 R11 2.05742 0.00026 0.00004 0.00100 0.00104 2.05846 R12 2.05640 0.00028 0.00031 0.00037 0.00068 2.05708 R13 3.09692 -0.00084 -0.00797 0.05271 0.04920 3.14612 R14 2.64080 0.03428 0.02732 0.09370 0.12102 2.76182 R15 3.46072 0.00204 -0.01304 0.01075 0.00382 3.46453 R16 2.67733 -0.00239 0.00531 -0.01200 -0.00654 2.67079 R17 2.13028 -0.00884 -0.01885 -0.00040 -0.01926 2.11102 R18 2.14274 -0.01189 -0.02240 -0.01892 -0.04132 2.10142 R19 2.12156 -0.01030 -0.01618 -0.01340 -0.02958 2.09199 R20 2.14243 -0.01313 -0.02052 -0.01607 -0.03659 2.10584 A1 2.13035 -0.00575 0.00048 -0.02015 -0.02072 2.10963 A2 2.05133 0.00640 -0.00243 0.03203 0.03012 2.08145 A3 2.10151 -0.00065 0.00195 -0.01187 -0.00940 2.09211 A4 2.08314 -0.00025 -0.00656 0.00808 0.00378 2.08692 A5 2.01635 0.00148 0.01174 -0.00094 0.01485 2.03120 A6 2.18355 -0.00125 -0.00515 -0.00750 -0.01905 2.16451 A7 2.07896 -0.00104 -0.00535 0.00537 -0.00037 2.07860 A8 2.18033 -0.00020 -0.00275 -0.01983 -0.02301 2.15732 A9 2.02373 0.00122 0.00815 0.01401 0.02272 2.04645 A10 2.12829 -0.00492 0.00070 -0.01872 -0.01821 2.11008 A11 2.05304 0.00558 -0.00243 0.02783 0.02549 2.07854 A12 2.10185 -0.00066 0.00172 -0.00911 -0.00729 2.09457 A13 2.07371 0.00627 0.00520 0.01351 0.01858 2.09229 A14 2.13028 -0.00656 -0.00108 -0.02465 -0.02566 2.10461 A15 2.07919 0.00030 -0.00412 0.01112 0.00707 2.08626 A16 2.07186 0.00568 0.00553 0.01184 0.01682 2.08869 A17 2.13119 -0.00628 -0.00115 -0.02396 -0.02484 2.10635 A18 2.08013 0.00059 -0.00437 0.01210 0.00800 2.08812 A19 2.39583 0.00516 0.05046 -0.38322 -0.35674 2.03909 A20 1.84768 -0.00225 -0.00749 -0.01483 -0.04266 1.80502 A21 1.92071 -0.00957 -0.03528 0.10244 -0.02998 1.89074 A22 2.26473 0.00721 -0.00788 -0.01805 -0.01271 2.25202 A23 2.04744 -0.00359 0.01080 0.02622 0.03875 2.08619 A24 2.02379 -0.00828 0.01480 -0.06919 -0.06236 1.96143 A25 1.83940 0.00769 -0.04598 0.07181 0.03330 1.87270 A26 1.74699 0.00839 -0.01602 0.04193 0.02601 1.77300 A27 1.93900 -0.00654 0.03494 -0.10670 -0.07212 1.86688 A28 1.86175 0.00194 0.00751 0.02552 0.03326 1.89501 A29 2.03767 -0.00011 0.01250 0.02650 0.05198 2.08965 A30 1.90775 0.00195 -0.01961 0.04239 0.02710 1.93484 A31 1.81773 0.00508 -0.02515 0.05975 0.02381 1.84154 A32 1.86314 -0.00211 0.01089 -0.08594 -0.07990 1.78324 A33 1.95595 -0.00344 0.01426 -0.02568 -0.01673 1.93921 A34 1.87632 -0.00133 0.00416 -0.01549 -0.01019 1.86613 D1 0.00416 0.00044 -0.00122 0.01120 0.00964 0.01380 D2 3.12867 -0.00062 0.00159 -0.01068 -0.00778 3.12090 D3 -3.14030 0.00034 -0.00042 0.01165 0.01063 -3.12967 D4 -0.01578 -0.00073 0.00239 -0.01023 -0.00678 -0.02257 D5 -0.00740 -0.00028 0.00087 -0.00751 -0.00669 -0.01409 D6 3.13727 -0.00016 0.00066 -0.00272 -0.00214 3.13513 D7 3.13714 -0.00018 0.00005 -0.00804 -0.00775 3.12939 D8 -0.00138 -0.00006 -0.00015 -0.00325 -0.00320 -0.00458 D9 0.00507 -0.00024 0.00038 -0.00548 -0.00454 0.00053 D10 3.12631 -0.00162 0.00588 -0.03302 -0.02890 3.09741 D11 -3.11769 0.00091 -0.00281 0.01857 0.01390 -3.10379 D12 0.00356 -0.00047 0.00269 -0.00897 -0.01045 -0.00690 D13 -3.07996 0.00025 0.00359 0.03964 0.03761 -3.04235 D14 1.14230 -0.00150 0.00404 0.01785 0.02380 1.16610 D15 -0.91201 -0.00458 0.01882 -0.02467 -0.00372 -0.91574 D16 0.04343 -0.00087 0.00658 0.01651 0.01962 0.06305 D17 -2.01749 -0.00262 0.00703 -0.00528 0.00580 -2.01169 D18 2.21139 -0.00570 0.02182 -0.04780 -0.02172 2.18967 D19 -0.01128 -0.00009 0.00073 -0.00344 -0.00332 -0.01460 D20 3.13066 -0.00015 0.00121 -0.00212 -0.00179 3.12886 D21 -3.13432 0.00118 -0.00426 0.02206 0.02001 -3.11431 D22 0.00762 0.00112 -0.00379 0.02337 0.02153 0.02915 D23 0.00659 0.00270 -0.01379 0.04337 0.02912 0.03571 D24 2.12253 0.00138 -0.00659 -0.01788 -0.01832 2.10422 D25 -2.15973 0.00325 -0.02014 0.01287 -0.00505 -2.16478 D26 3.12842 0.00134 -0.00847 0.01654 0.00494 3.13336 D27 -1.03883 0.00002 -0.00127 -0.04471 -0.04249 -1.08132 D28 0.96210 0.00189 -0.01483 -0.01396 -0.02923 0.93287 D29 0.00798 0.00030 -0.00101 0.00710 0.00646 0.01444 D30 -3.13846 0.00012 -0.00006 0.00334 0.00337 -3.13509 D31 -3.13397 0.00037 -0.00151 0.00576 0.00492 -3.12905 D32 0.00278 0.00018 -0.00056 0.00200 0.00183 0.00461 D33 0.00129 -0.00007 0.00026 -0.00154 -0.00133 -0.00003 D34 3.13990 -0.00020 0.00046 -0.00625 -0.00589 3.13401 D35 -3.13560 0.00013 -0.00066 0.00221 0.00182 -3.13378 D36 0.00301 0.00000 -0.00046 -0.00250 -0.00274 0.00027 D37 2.66643 -0.01591 -0.00976 -0.49883 -0.42252 2.24391 D38 0.11132 0.00328 -0.00838 0.09125 0.05767 0.16899 D39 -0.05186 -0.00322 0.01449 -0.07279 -0.04565 -0.09750 D40 -2.19112 -0.00403 0.02289 -0.07838 -0.05074 -2.24186 D41 2.04219 0.00076 0.00166 0.00720 0.01416 2.05635 D42 -2.78220 0.00541 -0.01352 0.51173 0.50996 -2.27225 D43 1.36172 0.00460 -0.00512 0.50614 0.50487 1.86658 D44 -0.68816 0.00940 -0.02635 0.59171 0.56977 -0.11839 D45 -0.11229 -0.00130 -0.00216 -0.06913 -0.05236 -0.16464 D46 2.09235 -0.00754 0.01067 -0.10929 -0.08836 2.00399 D47 -2.22917 -0.00353 0.02309 -0.09743 -0.06497 -2.29414 Item Value Threshold Converged? Maximum Force 0.044940 0.000450 NO RMS Force 0.008600 0.000300 NO Maximum Displacement 0.850091 0.001800 NO RMS Displacement 0.117535 0.001200 NO Predicted change in Energy=-3.734446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690658 -1.387659 0.031343 2 6 0 0.536007 -0.700694 -0.052165 3 6 0 0.543256 0.701981 -0.085147 4 6 0 -0.684557 1.396036 -0.033006 5 6 0 -1.889621 0.709301 0.032511 6 6 0 -1.893904 -0.695677 0.065060 7 1 0 -0.689743 -2.477848 0.067982 8 1 0 -0.678229 2.485736 -0.046522 9 1 0 -2.834591 1.250068 0.066466 10 1 0 -2.840529 -1.229940 0.123585 11 16 0 3.423665 0.689380 -0.172882 12 8 0 3.041290 -0.923146 -0.013842 13 8 0 4.271499 1.271802 0.865347 14 6 0 1.772910 -1.545284 -0.054307 15 1 0 1.859195 -2.170912 -0.975755 16 1 0 1.714146 -2.219943 0.827726 17 6 0 1.790859 1.521302 -0.117869 18 1 0 1.821767 2.156284 -1.024159 19 1 0 1.719540 2.207903 0.756945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408403 0.000000 3 C 2.429549 1.403082 0.000000 4 C 2.784446 2.426195 1.411367 0.000000 5 C 2.415525 2.806943 2.435731 1.388552 0.000000 6 C 1.388445 2.432742 2.813496 2.418140 1.405362 7 H 1.090804 2.162215 3.413948 3.875203 3.405713 8 H 3.874198 3.409947 2.162244 1.089803 2.151613 9 H 3.399308 3.896213 3.425381 2.157278 1.089289 10 H 2.157622 3.422278 3.902037 3.401248 2.161754 11 S 4.613399 3.207094 2.881773 4.170902 5.317292 12 O 3.761017 2.515432 2.980989 4.388725 5.194316 13 O 5.691336 4.322786 3.889465 5.038350 6.242550 14 C 2.470091 1.497754 2.561874 3.832879 4.301724 15 H 2.851224 2.182976 3.283046 4.481358 4.833824 16 H 2.666459 2.114317 3.277493 4.423793 4.711685 17 C 3.826519 2.552693 1.492941 2.480036 3.771988 18 H 4.470559 3.280287 2.152053 2.800361 4.121251 19 H 4.389034 3.242737 2.088196 2.657599 3.974500 6 7 8 9 10 6 C 0.000000 7 H 2.150847 0.000000 8 H 3.407596 4.964918 0.000000 9 H 2.161208 4.300899 2.487879 0.000000 10 H 1.088559 2.487216 4.302410 2.480674 0.000000 11 S 5.500140 5.197064 4.479776 6.287880 6.558340 12 O 4.941064 4.042822 5.045430 6.265404 5.891418 13 O 6.521015 6.269736 5.177350 7.150888 7.575611 14 C 3.765848 2.636151 4.717761 5.390515 4.627625 15 H 4.164777 2.771404 5.383899 5.900928 4.917457 16 H 3.990373 2.534248 5.350812 5.771612 4.713914 17 C 4.304177 4.709685 2.651720 4.637061 5.392346 18 H 4.808981 5.382902 2.704495 4.867480 5.875444 19 H 4.686839 5.313716 2.544021 4.704712 5.745794 11 12 13 14 15 11 S 0.000000 12 O 1.664855 0.000000 13 O 1.461491 2.665368 0.000000 14 C 2.780787 1.413323 3.876169 0.000000 15 H 3.357595 1.969657 4.589243 1.117105 0.000000 16 H 3.519635 2.037457 4.328251 1.112025 1.809968 17 C 1.833351 2.747676 2.680026 3.067297 3.791185 18 H 2.332929 3.462783 3.217721 3.826828 4.327629 19 H 2.464656 3.484910 2.720392 3.840233 4.711239 16 17 18 19 16 H 0.000000 17 C 3.859657 0.000000 18 H 4.753149 1.107032 0.000000 19 H 4.428415 1.114364 1.784782 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 -2.151643 1.234278 -0.102643 2 6 0 -0.839315 0.741984 0.035346 3 6 0 -0.623472 -0.642306 0.111441 4 6 0 -1.731444 -1.514206 0.047040 5 6 0 -3.022959 -1.018420 -0.072376 6 6 0 -3.236229 0.368604 -0.148027 7 1 0 -2.312581 2.310874 -0.172602 8 1 0 -1.562690 -2.589836 0.094079 9 1 0 -3.874903 -1.695824 -0.115569 10 1 0 -4.249765 0.752745 -0.248727 11 16 0 2.218447 -0.194467 0.277428 12 8 0 1.604493 1.337514 0.058706 13 8 0 3.176221 -0.669758 -0.718928 14 6 0 0.256713 1.762713 0.045430 15 1 0 0.219316 2.418099 0.949306 16 1 0 0.125648 2.397551 -0.858120 17 6 0 0.730943 -1.263587 0.203312 18 1 0 0.827781 -1.862767 1.129122 19 1 0 0.790772 -1.975761 -0.651694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3504006 0.6610710 0.5327159 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8685660376 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.006668 -0.001311 0.005541 Ang= -1.00 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) = -0.636056925459E-01 A.U. after 20 cycles NFock= 19 Conv=0.33D-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 0.000729959 -0.001860291 -0.001559272 2 6 0.001989113 0.008411876 -0.000963635 3 6 0.006650809 -0.005216537 0.000045937 4 6 0.001373786 0.001800443 -0.001770760 5 6 -0.001756058 -0.003159708 0.000324359 6 6 -0.002061895 0.003399642 0.000102789 7 1 -0.000658328 0.000107386 -0.000060615 8 1 -0.000749239 -0.000051336 -0.000028860 9 1 0.000413872 0.000429396 -0.000044743 10 1 0.000344208 -0.000417395 -0.000020454 11 16 0.003558837 0.003032156 -0.005238633 12 8 0.004468444 0.000404366 0.004330262 13 8 -0.011522537 -0.005720407 0.000710255 14 6 -0.003742001 -0.003664445 -0.000462296 15 1 -0.003748861 0.000362030 0.000336635 16 1 0.006637834 -0.000627827 0.001938394 17 6 -0.004953180 -0.001257051 0.003717216 18 1 -0.003469065 0.002686499 -0.000208786 19 1 0.006494301 0.001341204 -0.001147794 ------------------------------------------------------------------- Cartesian Forces: Max 0.011522537 RMS 0.003354215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008895352 RMS 0.002632678 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= -2.86D-02 DEPred=-3.73D-02 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 8.4853D-01 3.3638D+00 Trust test= 7.66D-01 RLast= 1.12D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00245 -0.00124 0.00248 0.01026 0.01176 Eigenvalues --- 0.01616 0.01706 0.02144 0.02269 0.02292 Eigenvalues --- 0.02646 0.03008 0.03479 0.03993 0.04320 Eigenvalues --- 0.05377 0.08217 0.09101 0.09605 0.09952 Eigenvalues --- 0.10937 0.10980 0.11232 0.12416 0.13559 Eigenvalues --- 0.13889 0.14392 0.14471 0.15886 0.17450 Eigenvalues --- 0.18312 0.20401 0.23026 0.26319 0.26559 Eigenvalues --- 0.27577 0.27894 0.28009 0.28564 0.28923 Eigenvalues --- 0.30999 0.38298 0.38577 0.39269 0.41253 Eigenvalues --- 0.47785 0.66635 0.69129 0.81202 1.02907 Eigenvalues --- 3.10784 RFO step: Lambda=-6.11850073D-03 EMin=-2.45043089D-03 Quartic linear search produced a step of 0.16970. Iteration 1 RMS(Cart)= 0.09840027 RMS(Int)= 0.03541277 Iteration 2 RMS(Cart)= 0.03897713 RMS(Int)= 0.00478376 Iteration 3 RMS(Cart)= 0.00171652 RMS(Int)= 0.00456491 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00456491 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00456491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66150 0.00203 0.00250 0.01579 0.01779 2.67929 R2 2.62378 0.00174 -0.00020 0.00157 0.00211 2.62589 R3 2.06132 -0.00011 -0.00029 -0.00206 -0.00235 2.05897 R4 2.65144 -0.00250 0.01569 0.00198 0.01586 2.66730 R5 2.83034 0.00279 -0.01539 -0.01566 -0.02980 2.80054 R6 2.66710 0.00130 0.00172 0.01393 0.01493 2.68202 R7 2.82125 -0.00487 -0.01393 -0.02487 -0.04070 2.78055 R8 2.62398 0.00122 -0.00003 0.00112 0.00160 2.62558 R9 2.05943 -0.00006 -0.00023 -0.00175 -0.00198 2.05745 R10 2.65575 -0.00256 0.00545 0.00518 0.01187 2.66762 R11 2.05846 -0.00015 0.00018 -0.00029 -0.00011 2.05835 R12 2.05708 -0.00010 0.00012 -0.00026 -0.00015 2.05693 R13 3.14612 -0.00149 0.00835 0.02949 0.03857 3.18469 R14 2.76182 -0.00846 0.02054 0.01020 0.03074 2.79255 R15 3.46453 -0.00332 0.00065 -0.02069 -0.02127 3.44326 R16 2.67079 0.00077 -0.00111 -0.00018 0.00065 2.67144 R17 2.11102 -0.00077 -0.00327 -0.01075 -0.01402 2.09700 R18 2.10142 0.00157 -0.00701 -0.00435 -0.01136 2.09007 R19 2.09199 0.00162 -0.00502 -0.00198 -0.00700 2.08498 R20 2.10584 -0.00049 -0.00621 -0.00750 -0.01371 2.09213 A1 2.10963 0.00059 -0.00352 -0.00422 -0.00908 2.10055 A2 2.08145 0.00038 0.00511 0.00889 0.01466 2.09611 A3 2.09211 -0.00097 -0.00160 -0.00466 -0.00559 2.08652 A4 2.08692 -0.00082 0.00064 0.00043 0.00137 2.08830 A5 2.03120 -0.00181 0.00252 -0.01979 -0.01188 2.01931 A6 2.16451 0.00262 -0.00323 0.01948 0.01059 2.17510 A7 2.07860 0.00024 -0.00006 0.00176 0.00358 2.08218 A8 2.15732 0.00222 -0.00390 0.00779 -0.00509 2.15223 A9 2.04645 -0.00247 0.00386 -0.00985 0.00106 2.04751 A10 2.11008 0.00048 -0.00309 -0.00443 -0.00933 2.10075 A11 2.07854 0.00053 0.00433 0.00966 0.01489 2.09343 A12 2.09457 -0.00101 -0.00124 -0.00523 -0.00557 2.08900 A13 2.09229 -0.00026 0.00315 0.00351 0.00684 2.09912 A14 2.10461 -0.00046 -0.00436 -0.01030 -0.01474 2.08987 A15 2.08626 0.00073 0.00120 0.00681 0.00792 2.09418 A16 2.08869 -0.00023 0.00285 0.00314 0.00642 2.09510 A17 2.10635 -0.00043 -0.00422 -0.01002 -0.01445 2.09190 A18 2.08812 0.00066 0.00136 0.00689 0.00804 2.09616 A19 2.03909 -0.00400 -0.06054 -0.12278 -0.19309 1.84600 A20 1.80502 0.00646 -0.00724 0.04475 0.01180 1.81682 A21 1.89074 -0.00890 -0.00509 -0.08629 -0.10878 1.78195 A22 2.25202 -0.00417 -0.00216 -0.07426 -0.08392 2.16810 A23 2.08619 -0.00266 0.00658 0.00889 0.01031 2.09650 A24 1.96143 -0.00278 -0.01058 -0.04476 -0.05698 1.90446 A25 1.87270 0.00638 0.00565 0.03535 0.04574 1.91844 A26 1.77300 0.00387 0.00441 0.04129 0.04921 1.82221 A27 1.86688 -0.00483 -0.01224 -0.05626 -0.06808 1.79881 A28 1.89501 -0.00032 0.00564 0.01435 0.02074 1.91574 A29 2.08965 -0.00464 0.00882 -0.04451 -0.04794 2.04171 A30 1.93484 -0.00030 0.00460 0.01152 0.01939 1.95423 A31 1.84154 0.00596 0.00404 0.02352 0.03122 1.87276 A32 1.78324 0.00397 -0.01356 0.06201 0.05493 1.83817 A33 1.93921 -0.00333 -0.00284 -0.01788 -0.01976 1.91946 A34 1.86613 -0.00186 -0.00173 -0.03683 -0.03997 1.82616 D1 0.01380 -0.00015 0.00164 -0.02852 -0.02704 -0.01325 D2 3.12090 -0.00032 -0.00132 -0.02465 -0.02421 3.09669 D3 -3.12967 -0.00006 0.00180 -0.02239 -0.02098 3.13253 D4 -0.02257 -0.00023 -0.00115 -0.01852 -0.01815 -0.04071 D5 -0.01409 0.00001 -0.00113 0.00795 0.00729 -0.00680 D6 3.13513 0.00004 -0.00036 0.00632 0.00599 3.14111 D7 3.12939 -0.00009 -0.00131 0.00177 0.00124 3.13063 D8 -0.00458 -0.00005 -0.00054 0.00014 -0.00006 -0.00464 D9 0.00053 0.00021 -0.00077 0.02996 0.02894 0.02946 D10 3.09741 -0.00013 -0.00490 0.02165 0.01789 3.11531 D11 -3.10379 0.00049 0.00236 0.02663 0.02632 -3.07747 D12 -0.00690 0.00015 -0.00177 0.01832 0.01527 0.00837 D13 -3.04235 0.00011 0.00638 -0.10504 -0.09871 -3.14106 D14 1.16610 -0.00075 0.00404 -0.13029 -0.12472 1.04138 D15 -0.91574 -0.00285 -0.00063 -0.14450 -0.14452 -1.06026 D16 0.06305 -0.00014 0.00333 -0.10144 -0.09595 -0.03290 D17 -2.01169 -0.00101 0.00098 -0.12669 -0.12196 -2.13364 D18 2.18967 -0.00311 -0.00369 -0.14090 -0.14176 2.04791 D19 -0.01460 -0.00012 -0.00056 -0.01160 -0.01154 -0.02614 D20 3.12886 -0.00008 -0.00030 -0.01639 -0.01637 3.11249 D21 -3.11431 0.00008 0.00340 -0.00424 -0.00099 -3.11530 D22 0.02915 0.00013 0.00365 -0.00904 -0.00583 0.02332 D23 0.03571 0.00049 0.00494 0.23958 0.23958 0.27528 D24 2.10422 0.00222 -0.00311 0.30135 0.29464 2.39886 D25 -2.16478 0.00319 -0.00086 0.27667 0.27474 -1.89004 D26 3.13336 0.00021 0.00084 0.23168 0.22880 -2.92102 D27 -1.08132 0.00195 -0.00721 0.29345 0.28387 -0.79745 D28 0.93287 0.00291 -0.00496 0.26877 0.26396 1.19683 D29 0.01444 -0.00002 0.00110 -0.00890 -0.00818 0.00625 D30 -3.13509 0.00004 0.00057 -0.00521 -0.00488 -3.13997 D31 -3.12905 -0.00007 0.00084 -0.00404 -0.00333 -3.13238 D32 0.00461 0.00000 0.00031 -0.00036 -0.00003 0.00458 D33 -0.00003 0.00008 -0.00023 0.01077 0.01039 0.01035 D34 3.13401 0.00004 -0.00100 0.01231 0.01159 -3.13758 D35 -3.13378 0.00002 0.00031 0.00720 0.00718 -3.12660 D36 0.00027 -0.00002 -0.00047 0.00875 0.00839 0.00866 D37 2.24391 -0.00746 -0.07170 0.16328 0.10609 2.35000 D38 0.16899 0.00127 0.00979 0.30704 0.31028 0.47928 D39 -0.09750 -0.00133 -0.00775 -0.35759 -0.36503 -0.46253 D40 -2.24186 -0.00128 -0.00861 -0.39564 -0.40374 -2.64560 D41 2.05635 0.00015 0.00240 -0.37821 -0.37747 1.67888 D42 -2.27225 0.00431 0.08654 -0.19407 -0.10839 -2.38064 D43 1.86658 0.00436 0.08568 -0.23212 -0.14710 1.71948 D44 -0.11839 0.00579 0.09669 -0.21469 -0.12083 -0.23922 D45 -0.16464 -0.00013 -0.00888 -0.10697 -0.10820 -0.27284 D46 2.00399 -0.00227 -0.01499 -0.12602 -0.13568 1.86831 D47 -2.29414 -0.00272 -0.01102 -0.11283 -0.11870 -2.41284 Item Value Threshold Converged? Maximum Force 0.008895 0.000450 NO RMS Force 0.002633 0.000300 NO Maximum Displacement 0.542710 0.001800 NO RMS Displacement 0.129653 0.001200 NO Predicted change in Energy=-6.222520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677527 -1.396694 0.000286 2 6 0 0.553907 -0.694418 -0.024074 3 6 0 0.552436 0.716397 -0.067097 4 6 0 -0.685359 1.410550 -0.048835 5 6 0 -1.883978 0.708451 -0.020558 6 6 0 -1.881588 -0.703070 -0.002099 7 1 0 -0.684948 -2.485948 0.024977 8 1 0 -0.698061 2.499218 -0.054184 9 1 0 -2.828116 1.251477 -0.008268 10 1 0 -2.822286 -1.250376 0.016264 11 16 0 3.340922 0.664201 -0.440527 12 8 0 3.051839 -0.929916 0.023522 13 8 0 4.256318 1.219265 0.578157 14 6 0 1.773670 -1.533601 0.040886 15 1 0 1.784166 -2.227195 -0.825267 16 1 0 1.783229 -2.112169 0.983455 17 6 0 1.780861 1.526324 -0.062400 18 1 0 1.727502 2.361296 -0.781637 19 1 0 1.849317 2.014896 0.928709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417820 0.000000 3 C 2.445915 1.411472 0.000000 4 C 2.807684 2.442802 1.419266 0.000000 5 C 2.426436 2.812710 2.436871 1.389399 0.000000 6 C 1.389562 2.435609 2.818436 2.429102 1.411644 7 H 1.089559 2.178703 3.434328 3.897197 3.412320 8 H 3.896346 3.430399 2.177695 1.088755 2.148110 9 H 3.411439 3.901902 3.423142 2.149037 1.089232 10 H 2.149804 3.421899 3.906903 3.413389 2.172276 11 S 4.537569 3.128376 2.813864 4.113563 5.241938 12 O 3.758535 2.509460 2.994257 4.410177 5.200815 13 O 5.614268 4.211023 3.793149 4.984966 6.190528 14 C 2.455353 1.481982 2.562336 3.837042 4.290566 15 H 2.726023 2.122464 3.279743 4.464817 4.766640 16 H 2.744785 2.129874 3.258727 4.423697 4.734168 17 C 3.819899 2.537436 1.471405 2.468973 3.755225 18 H 4.529686 3.359854 2.144071 2.694961 4.043999 19 H 4.345786 3.150598 2.087973 2.783058 4.067604 6 7 8 9 10 6 C 0.000000 7 H 2.147401 0.000000 8 H 3.414396 4.985811 0.000000 9 H 2.171684 4.308436 2.469028 0.000000 10 H 1.088482 2.468790 4.310076 2.501981 0.000000 11 S 5.416296 5.133008 4.453081 6.211987 6.469884 12 O 4.938706 4.047816 5.082002 6.271631 5.882864 13 O 6.458015 6.200865 5.155968 7.108737 7.518078 14 C 3.748672 2.636669 4.730974 5.379174 4.604740 15 H 4.054420 2.624194 5.393977 5.834535 4.783487 16 H 4.048180 2.674003 5.338387 5.793284 4.784236 17 C 4.288049 4.710220 2.663013 4.617482 5.376357 18 H 4.798286 5.474150 2.536053 4.752205 5.863565 19 H 4.708864 5.243742 2.773045 4.831058 5.772213 11 12 13 14 15 11 S 0.000000 12 O 1.685266 0.000000 13 O 1.477756 2.525346 0.000000 14 C 2.741965 1.413666 3.745727 0.000000 15 H 3.306310 2.002590 4.467574 1.109687 0.000000 16 H 3.487458 1.982061 4.168800 1.106015 1.812376 17 C 1.822094 2.766927 2.575362 3.061676 3.830258 18 H 2.366350 3.637887 3.090014 3.981067 4.589048 19 H 2.433941 3.307165 2.559213 3.658658 4.590862 16 17 18 19 16 H 0.000000 17 C 3.785822 0.000000 18 H 4.809422 1.103326 0.000000 19 H 4.127957 1.107107 1.749319 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 -2.117828 1.260493 -0.028902 2 6 0 -0.799622 0.738939 -0.005960 3 6 0 -0.601942 -0.658279 0.024948 4 6 0 -1.729248 -1.520059 -0.003906 5 6 0 -3.014935 -0.994011 -0.030644 6 6 0 -3.211866 0.403814 -0.036979 7 1 0 -2.278945 2.337965 -0.044272 8 1 0 -1.588087 -2.599616 -0.007948 9 1 0 -3.872887 -1.664775 -0.051128 10 1 0 -4.220381 0.812955 -0.054166 11 16 0 2.150285 -0.216248 0.409250 12 8 0 1.640126 1.325203 -0.042180 13 8 0 3.137434 -0.627282 -0.610726 14 6 0 0.289559 1.742495 -0.059149 15 1 0 0.199836 2.422777 0.812959 16 1 0 0.219665 2.325099 -0.996675 17 6 0 0.728562 -1.286564 0.017899 18 1 0 0.791864 -2.127161 0.729739 19 1 0 0.867804 -1.751611 -0.977103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3622114 0.6768622 0.5426198 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 339.0489358498 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006206 0.000988 0.003478 Ang= -0.82 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) = -0.666410053993E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 0.002885775 0.007116933 -0.000854842 2 6 -0.014370476 0.017804093 0.000935341 3 6 -0.011727440 -0.014239822 0.000506104 4 6 0.002848790 -0.006416848 -0.001899536 5 6 0.000161985 -0.006283912 0.000076024 6 6 0.000328151 0.006420165 -0.000247935 7 1 0.000836834 0.000297593 0.000090882 8 1 0.000808416 -0.000335435 -0.000176705 9 1 -0.000356754 -0.000992199 0.000021306 10 1 -0.000378331 0.000980903 0.000036874 11 16 0.006597396 0.006219453 0.011985884 12 8 0.003224556 0.002286310 -0.000774920 13 8 -0.003444316 -0.005261302 -0.008932933 14 6 0.004779611 -0.005641586 -0.002912699 15 1 0.001662498 -0.004139008 -0.001833596 16 1 0.001221553 -0.003741433 0.004415417 17 6 0.002115239 -0.000001489 -0.003137569 18 1 -0.001758634 0.003245099 -0.002021665 19 1 0.004565148 0.002682484 0.004724567 ------------------------------------------------------------------- Cartesian Forces: Max 0.017804093 RMS 0.005343442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015043590 RMS 0.003173187 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.04D-03 DEPred=-6.22D-03 R= 4.88D-01 Trust test= 4.88D-01 RLast= 1.11D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02922 -0.00135 0.00244 0.00995 0.01081 Eigenvalues --- 0.01177 0.01643 0.02223 0.02278 0.02476 Eigenvalues --- 0.02655 0.03014 0.03790 0.04012 0.04323 Eigenvalues --- 0.05033 0.05743 0.08291 0.09229 0.10188 Eigenvalues --- 0.10393 0.10942 0.11023 0.11240 0.12178 Eigenvalues --- 0.13714 0.14393 0.14396 0.15709 0.17058 Eigenvalues --- 0.18235 0.19921 0.22767 0.26314 0.26546 Eigenvalues --- 0.27502 0.27760 0.27997 0.28463 0.28977 Eigenvalues --- 0.30995 0.36654 0.38522 0.38943 0.41262 Eigenvalues --- 0.46383 0.66626 0.68998 0.79143 0.97329 Eigenvalues --- 3.15398 RFO step: Lambda=-3.01144695D-02 EMin=-2.92210465D-02 I= 1 Eig= -2.92D-02 Dot1= -3.03D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.35D-03 Dot1= -3.41D-04 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 3.37D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.81D-03. Quartic linear search produced a step of -0.18441. Iteration 1 RMS(Cart)= 0.08613363 RMS(Int)= 0.00622510 Iteration 2 RMS(Cart)= 0.00649082 RMS(Int)= 0.00207207 Iteration 3 RMS(Cart)= 0.00005583 RMS(Int)= 0.00207161 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00207161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67929 -0.00533 -0.00328 0.01696 0.01358 2.69287 R2 2.62589 -0.00125 -0.00039 0.00867 0.00844 2.63433 R3 2.05897 -0.00030 0.00043 -0.00250 -0.00206 2.05691 R4 2.66730 -0.01202 -0.00292 -0.01526 -0.01762 2.64967 R5 2.80054 0.01504 0.00550 0.01421 0.02062 2.82116 R6 2.68202 -0.00502 -0.00275 0.01513 0.01222 2.69424 R7 2.78055 0.00980 0.00750 -0.02229 -0.01474 2.76581 R8 2.62558 -0.00148 -0.00030 0.00643 0.00624 2.63182 R9 2.05745 -0.00034 0.00037 -0.00203 -0.00167 2.05578 R10 2.66762 -0.01026 -0.00219 -0.01740 -0.01933 2.64829 R11 2.05835 -0.00019 0.00002 -0.00110 -0.00108 2.05727 R12 2.05693 -0.00017 0.00003 -0.00076 -0.00073 2.05620 R13 3.18469 0.00057 -0.00711 -0.01219 -0.02016 3.16453 R14 2.79255 -0.01027 -0.00567 -0.04698 -0.05265 2.73990 R15 3.44326 0.00206 0.00392 -0.01332 -0.01013 3.43313 R16 2.67144 0.00453 -0.00012 0.01772 0.01773 2.68917 R17 2.09700 0.00403 0.00258 -0.01375 -0.01116 2.08584 R18 2.09007 0.00573 0.00209 0.00138 0.00348 2.09354 R19 2.08498 0.00386 0.00129 0.01478 0.01607 2.10105 R20 2.09213 0.00570 0.00253 -0.01417 -0.01164 2.08049 A1 2.10055 0.00266 0.00167 0.00779 0.00925 2.10979 A2 2.09611 -0.00219 -0.00270 0.00784 0.00525 2.10136 A3 2.08652 -0.00047 0.00103 -0.01563 -0.01449 2.07203 A4 2.08830 -0.00106 -0.00025 -0.00832 -0.00860 2.07969 A5 2.01931 0.00013 0.00219 -0.04311 -0.04001 1.97931 A6 2.17510 0.00094 -0.00195 0.05206 0.04901 2.22410 A7 2.08218 -0.00022 -0.00066 -0.00047 -0.00084 2.08133 A8 2.15223 0.00080 0.00094 0.03373 0.03260 2.18482 A9 2.04751 -0.00056 -0.00019 -0.03244 -0.03103 2.01647 A10 2.10075 0.00237 0.00172 0.00585 0.00723 2.10799 A11 2.09343 -0.00201 -0.00275 0.00977 0.00719 2.10062 A12 2.08900 -0.00035 0.00103 -0.01562 -0.01442 2.07458 A13 2.09912 -0.00202 -0.00126 -0.00289 -0.00405 2.09507 A14 2.08987 0.00208 0.00272 -0.01290 -0.01023 2.07964 A15 2.09418 -0.00006 -0.00146 0.01580 0.01429 2.10847 A16 2.09510 -0.00171 -0.00118 -0.00168 -0.00271 2.09239 A17 2.09190 0.00192 0.00266 -0.01334 -0.01075 2.08115 A18 2.09616 -0.00021 -0.00148 0.01504 0.01348 2.10964 A19 1.84600 -0.00027 0.03561 -0.02040 0.01779 1.86379 A20 1.81682 0.00035 -0.00218 0.11574 0.11072 1.92754 A21 1.78195 0.00514 0.02006 -0.03035 -0.00789 1.77406 A22 2.16810 0.00080 0.01548 -0.02578 -0.01606 2.15204 A23 2.09650 -0.00261 -0.00190 -0.03091 -0.03424 2.06226 A24 1.90446 0.00247 0.01051 -0.06918 -0.05551 1.84894 A25 1.91844 0.00200 -0.00843 0.11140 0.10086 2.01930 A26 1.82221 -0.00054 -0.00907 0.07597 0.06637 1.88857 A27 1.79881 0.00003 0.01255 -0.09743 -0.08244 1.71637 A28 1.91574 -0.00171 -0.00382 0.01120 0.00831 1.92405 A29 2.04171 0.00002 0.00884 -0.06161 -0.05590 1.98581 A30 1.95423 -0.00135 -0.00357 -0.01751 -0.01801 1.93622 A31 1.87276 0.00337 -0.00576 0.12561 0.11659 1.98935 A32 1.83817 0.00120 -0.01013 0.11566 0.10500 1.94316 A33 1.91946 -0.00320 0.00364 -0.12175 -0.11155 1.80791 A34 1.82616 -0.00026 0.00737 -0.04690 -0.03750 1.78867 D1 -0.01325 0.00006 0.00499 -0.00171 0.00338 -0.00987 D2 3.09669 0.00045 0.00446 0.02037 0.02229 3.11898 D3 3.13253 0.00000 0.00387 -0.00084 0.00359 3.13612 D4 -0.04071 0.00039 0.00335 0.02125 0.02250 -0.01821 D5 -0.00680 0.00008 -0.00134 0.00747 0.00549 -0.00131 D6 3.14111 0.00000 -0.00110 0.00305 0.00197 -3.14010 D7 3.13063 0.00014 -0.00023 0.00666 0.00532 3.13595 D8 -0.00464 0.00006 0.00001 0.00224 0.00180 -0.00284 D9 0.02946 -0.00027 -0.00534 -0.00856 -0.01306 0.01640 D10 3.11531 0.00015 -0.00330 0.00827 0.00519 3.12050 D11 -3.07747 -0.00068 -0.00485 -0.03077 -0.03299 -3.11046 D12 0.00837 -0.00026 -0.00282 -0.01394 -0.01475 -0.00637 D13 -3.14106 -0.00062 0.01820 -0.01294 0.00712 -3.13394 D14 1.04138 -0.00011 0.02300 -0.03380 -0.01144 1.02994 D15 -1.06026 -0.00078 0.02665 -0.07289 -0.04710 -1.10736 D16 -0.03290 -0.00025 0.01769 0.00902 0.02654 -0.00636 D17 -2.13364 0.00026 0.02249 -0.01184 0.00798 -2.12566 D18 2.04791 -0.00041 0.02614 -0.05093 -0.02768 2.02022 D19 -0.02614 0.00023 0.00213 0.01278 0.01384 -0.01230 D20 3.11249 0.00025 0.00302 0.01122 0.01361 3.12610 D21 -3.11530 -0.00020 0.00018 -0.00509 -0.00462 -3.11993 D22 0.02332 -0.00019 0.00107 -0.00665 -0.00485 0.01847 D23 0.27528 0.00004 -0.04418 -0.09628 -0.13664 0.13865 D24 2.39886 0.00056 -0.05433 -0.00106 -0.05308 2.34578 D25 -1.89004 0.00151 -0.05066 0.00678 -0.03927 -1.92931 D26 -2.92102 0.00046 -0.04219 -0.07886 -0.11818 -3.03921 D27 -0.79745 0.00099 -0.05235 0.01636 -0.03462 -0.83207 D28 1.19683 0.00194 -0.04868 0.02420 -0.02081 1.17602 D29 0.00625 -0.00012 0.00151 -0.00724 -0.00514 0.00112 D30 -3.13997 -0.00008 0.00090 -0.00210 -0.00081 -3.14077 D31 -3.13238 -0.00013 0.00061 -0.00572 -0.00495 -3.13733 D32 0.00458 -0.00010 0.00001 -0.00058 -0.00062 0.00396 D33 0.01035 -0.00009 -0.00192 -0.00308 -0.00468 0.00568 D34 -3.13758 0.00000 -0.00214 0.00124 -0.00118 -3.13876 D35 -3.12660 -0.00013 -0.00132 -0.00816 -0.00901 -3.13561 D36 0.00866 -0.00004 -0.00155 -0.00384 -0.00552 0.00313 D37 2.35000 0.00498 -0.01956 -0.16314 -0.18406 2.16594 D38 0.47928 -0.00069 -0.05722 -0.16591 -0.22834 0.25094 D39 -0.46253 0.00036 0.06731 0.15614 0.22550 -0.23703 D40 -2.64560 0.00114 0.07445 0.12766 0.20508 -2.44052 D41 1.67888 0.00225 0.06961 0.17748 0.25338 1.93226 D42 -2.38064 -0.00123 0.01999 0.15170 0.17053 -2.21011 D43 1.71948 -0.00045 0.02713 0.12322 0.15011 1.86959 D44 -0.23922 0.00066 0.02228 0.17305 0.19840 -0.04082 D45 -0.27284 0.00074 0.01995 0.11808 0.13307 -0.13977 D46 1.86831 0.00182 0.02502 0.06934 0.09084 1.95915 D47 -2.41284 -0.00025 0.02189 0.07207 0.08898 -2.32386 Item Value Threshold Converged? Maximum Force 0.015044 0.000450 NO RMS Force 0.003173 0.000300 NO Maximum Displacement 0.458141 0.001800 NO RMS Displacement 0.089451 0.001200 NO Predicted change in Energy=-7.649248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654100 -1.381687 0.019068 2 6 0 0.584713 -0.679145 -0.030066 3 6 0 0.573926 0.722094 -0.079350 4 6 0 -0.674517 1.410336 -0.058730 5 6 0 -1.875314 0.706887 -0.005233 6 6 0 -1.866674 -0.694048 0.030404 7 1 0 -0.669412 -2.469529 0.052655 8 1 0 -0.703382 2.497584 -0.081669 9 1 0 -2.813367 1.259193 0.008615 10 1 0 -2.796795 -1.257329 0.069669 11 16 0 3.318452 0.654845 -0.302830 12 8 0 3.068334 -0.979913 -0.039618 13 8 0 4.092124 1.146312 0.820595 14 6 0 1.777118 -1.577052 -0.004289 15 1 0 1.678340 -2.237356 -0.883248 16 1 0 1.904262 -2.180497 0.916055 17 6 0 1.763655 1.574083 -0.107544 18 1 0 1.664521 2.369531 -0.877998 19 1 0 1.920418 2.154382 0.814823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425005 0.000000 3 C 2.437956 1.402147 0.000000 4 C 2.793182 2.439757 1.425732 0.000000 5 C 2.419524 2.823727 2.450408 1.392701 0.000000 6 C 1.394027 2.452178 2.823832 2.420251 1.401415 7 H 1.088468 2.187498 3.427794 3.881467 3.398113 8 H 3.880892 3.428332 2.187210 1.087873 2.141462 9 H 3.411274 3.912237 3.430738 2.145241 1.088658 10 H 2.146897 3.432032 3.911788 3.411303 2.170918 11 S 4.475741 3.054056 2.754431 4.071137 5.202546 12 O 3.744514 2.501785 3.020013 4.441012 5.223613 13 O 5.436899 4.044484 3.656170 4.854255 6.040315 14 C 2.439167 1.492893 2.596031 3.864966 4.307742 15 H 2.643222 2.086135 3.259498 4.418306 4.697652 16 H 2.826287 2.211427 3.344497 4.527073 4.844683 17 C 3.820752 2.544198 1.463603 2.444151 3.742270 18 H 4.500264 3.343561 2.131030 2.657509 4.007061 19 H 4.445802 3.244507 2.159638 2.837320 4.144311 6 7 8 9 10 6 C 0.000000 7 H 2.141557 0.000000 8 H 3.398871 4.969045 0.000000 9 H 2.170680 4.301378 2.448224 0.000000 10 H 1.088096 2.448567 4.301704 2.517317 0.000000 11 S 5.368062 5.078498 4.429419 6.169396 6.418054 12 O 4.943777 4.024701 5.130360 6.293674 5.872704 13 O 6.286382 6.027957 5.063289 6.953982 7.334753 14 C 3.749416 2.604855 4.770904 5.396018 4.585671 15 H 3.972869 2.538062 5.360484 5.761659 4.679246 16 H 4.148959 2.729981 5.447908 5.908548 4.865033 17 C 4.282842 4.721893 2.634349 4.589311 5.370847 18 H 4.762358 5.452510 2.501500 4.697916 5.827138 19 H 4.803221 5.354314 2.793888 4.884676 5.869168 11 12 13 14 15 11 S 0.000000 12 O 1.674596 0.000000 13 O 1.449894 2.511761 0.000000 14 C 2.728773 1.423047 3.668296 0.000000 15 H 3.375156 2.055470 4.492065 1.103779 0.000000 16 H 3.394817 1.926079 3.982903 1.107856 1.814322 17 C 1.816736 2.868745 2.542872 3.152854 3.890509 18 H 2.450807 3.727244 3.205424 4.043707 4.606911 19 H 2.335007 3.445517 2.394274 3.822967 4.714808 16 17 18 19 16 H 0.000000 17 C 3.894149 0.000000 18 H 4.896822 1.111830 0.000000 19 H 4.336091 1.100946 1.725519 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 -2.064022 1.267972 -0.076421 2 6 0 -0.746803 0.730797 0.007331 3 6 0 -0.578905 -0.659806 0.070985 4 6 0 -1.727937 -1.502872 0.030043 5 6 0 -3.007479 -0.959945 -0.057242 6 6 0 -3.177784 0.430182 -0.107298 7 1 0 -2.217961 2.344548 -0.121688 8 1 0 -1.617627 -2.584614 0.063686 9 1 0 -3.866364 -1.628277 -0.085993 10 1 0 -4.171311 0.868988 -0.172927 11 16 0 2.128396 -0.238837 0.354178 12 8 0 1.676828 1.348214 0.068472 13 8 0 2.984565 -0.635270 -0.746735 14 6 0 0.320853 1.774235 -0.001534 15 1 0 0.117834 2.422969 0.868096 16 1 0 0.390854 2.382075 -0.925100 17 6 0 0.709304 -1.351649 0.134280 18 1 0 0.695177 -2.147425 0.910623 19 1 0 0.960558 -1.913920 -0.778301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2898688 0.6972264 0.5540055 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 339.7479441780 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000690 -0.000648 0.005604 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618090703193E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 0.9982 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 0.001061109 0.010908817 -0.000563761 2 6 -0.016627759 0.000437243 0.007329911 3 6 -0.020193862 -0.003131342 0.005279881 4 6 0.000608521 -0.010131096 -0.001202510 5 6 0.004008180 0.003526824 -0.000565868 6 6 0.005112243 -0.004009784 -0.000270026 7 1 0.001834124 -0.000111933 0.000137951 8 1 0.002113852 -0.000048917 0.000024521 9 1 -0.001199735 -0.001403913 0.000229320 10 1 -0.001086790 0.001338129 0.000093004 11 16 0.011454755 0.001882616 -0.018565822 12 8 -0.006832210 0.002687807 -0.008625970 13 8 0.010624926 0.003601945 0.012116753 14 6 0.006941188 0.004490703 0.002902725 15 1 0.008566477 -0.005042368 -0.004204784 16 1 -0.010171794 -0.003699489 0.003863137 17 6 0.006267098 -0.002647201 -0.005330552 18 1 0.003994062 -0.003274904 -0.001880936 19 1 -0.006474383 0.004626864 0.009233026 ------------------------------------------------------------------- Cartesian Forces: Max 0.020193862 RMS 0.006682603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017058486 RMS 0.004873995 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 ITU= 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85077. Iteration 1 RMS(Cart)= 0.07542019 RMS(Int)= 0.00429108 Iteration 2 RMS(Cart)= 0.00528203 RMS(Int)= 0.00028401 Iteration 3 RMS(Cart)= 0.00001696 RMS(Int)= 0.00028347 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69287 -0.00934 -0.01155 0.00000 -0.01153 2.68134 R2 2.63433 -0.00560 -0.00718 0.00000 -0.00721 2.62712 R3 2.05691 0.00009 0.00175 0.00000 0.00175 2.05866 R4 2.64967 -0.00726 0.01499 0.00000 0.01490 2.66458 R5 2.82116 0.00567 -0.01754 0.00000 -0.01774 2.80342 R6 2.69424 -0.00799 -0.01040 0.00000 -0.01036 2.68388 R7 2.76581 0.01530 0.01254 0.00000 0.01258 2.77838 R8 2.63182 -0.00423 -0.00531 0.00000 -0.00533 2.62649 R9 2.05578 -0.00011 0.00142 0.00000 0.00142 2.05720 R10 2.64829 -0.00151 0.01644 0.00000 0.01639 2.66468 R11 2.05727 0.00032 0.00092 0.00000 0.00092 2.05819 R12 2.05620 0.00024 0.00062 0.00000 0.00062 2.05682 R13 3.16453 0.00310 0.01715 0.00000 0.01730 3.18183 R14 2.73990 0.01628 0.04480 0.00000 0.04480 2.78470 R15 3.43313 0.01007 0.00861 0.00000 0.00877 3.44191 R16 2.68917 0.00395 -0.01508 0.00000 -0.01514 2.67403 R17 2.08584 0.00560 0.00950 0.00000 0.00950 2.09534 R18 2.09354 0.00406 -0.00296 0.00000 -0.00296 2.09058 R19 2.10105 -0.00140 -0.01367 0.00000 -0.01367 2.08738 R20 2.08049 0.00925 0.00990 0.00000 0.00990 2.09039 A1 2.10979 0.00123 -0.00787 0.00000 -0.00782 2.10197 A2 2.10136 -0.00250 -0.00446 0.00000 -0.00449 2.09687 A3 2.07203 0.00127 0.01233 0.00000 0.01231 2.08433 A4 2.07969 0.00151 0.00732 0.00000 0.00733 2.08702 A5 1.97931 0.00402 0.03404 0.00000 0.03384 2.01315 A6 2.22410 -0.00551 -0.04169 0.00000 -0.04148 2.18262 A7 2.08133 -0.00086 0.00072 0.00000 0.00065 2.08198 A8 2.18482 -0.00199 -0.02773 0.00000 -0.02728 2.15754 A9 2.01647 0.00288 0.02640 0.00000 0.02605 2.04252 A10 2.10799 0.00153 -0.00615 0.00000 -0.00608 2.10191 A11 2.10062 -0.00293 -0.00612 0.00000 -0.00616 2.09446 A12 2.07458 0.00141 0.01227 0.00000 0.01223 2.08681 A13 2.09507 -0.00171 0.00345 0.00000 0.00343 2.09850 A14 2.07964 0.00273 0.00870 0.00000 0.00871 2.08835 A15 2.10847 -0.00102 -0.01216 0.00000 -0.01215 2.09633 A16 2.09239 -0.00170 0.00231 0.00000 0.00228 2.09467 A17 2.08115 0.00260 0.00915 0.00000 0.00916 2.09031 A18 2.10964 -0.00091 -0.01147 0.00000 -0.01145 2.09819 A19 1.86379 0.00055 -0.01513 0.00000 -0.01532 1.84846 A20 1.92754 -0.01706 -0.09420 0.00000 -0.09343 1.83411 A21 1.77406 0.00689 0.00671 0.00000 0.00654 1.78060 A22 2.15204 0.01178 0.01366 0.00000 0.01468 2.16672 A23 2.06226 0.00182 0.02913 0.00000 0.02946 2.09172 A24 1.84894 0.00820 0.04723 0.00000 0.04686 1.89580 A25 2.01930 -0.00979 -0.08581 0.00000 -0.08565 1.93365 A26 1.88857 -0.00894 -0.05646 0.00000 -0.05649 1.83209 A27 1.71637 0.00900 0.07014 0.00000 0.06982 1.78618 A28 1.92405 -0.00131 -0.00707 0.00000 -0.00721 1.91685 A29 1.98581 0.01059 0.04756 0.00000 0.04840 2.03421 A30 1.93622 -0.00051 0.01533 0.00000 0.01482 1.95104 A31 1.98935 -0.00868 -0.09919 0.00000 -0.09893 1.89042 A32 1.94316 -0.00895 -0.08933 0.00000 -0.08949 1.85367 A33 1.80791 0.00409 0.09490 0.00000 0.09404 1.90195 A34 1.78867 0.00240 0.03190 0.00000 0.03168 1.82034 D1 -0.00987 -0.00012 -0.00287 0.00000 -0.00288 -0.01275 D2 3.11898 0.00071 -0.01896 0.00000 -0.01867 3.10030 D3 3.13612 -0.00011 -0.00306 0.00000 -0.00312 3.13300 D4 -0.01821 0.00072 -0.01915 0.00000 -0.01891 -0.03712 D5 -0.00131 0.00021 -0.00467 0.00000 -0.00460 -0.00591 D6 -3.14010 0.00013 -0.00168 0.00000 -0.00168 3.14140 D7 3.13595 0.00019 -0.00453 0.00000 -0.00441 3.13154 D8 -0.00284 0.00011 -0.00153 0.00000 -0.00148 -0.00432 D9 0.01640 -0.00014 0.01111 0.00000 0.01101 0.02741 D10 3.12050 0.00122 -0.00441 0.00000 -0.00447 3.11602 D11 -3.11046 -0.00119 0.02807 0.00000 0.02779 -3.08268 D12 -0.00637 0.00017 0.01255 0.00000 0.01231 0.00593 D13 -3.13394 -0.00268 -0.00606 0.00000 -0.00630 -3.14024 D14 1.02994 0.00128 0.00973 0.00000 0.00978 1.03972 D15 -1.10736 0.00310 0.04007 0.00000 0.04019 -1.06717 D16 -0.00636 -0.00170 -0.02258 0.00000 -0.02260 -0.02897 D17 -2.12566 0.00226 -0.00679 0.00000 -0.00653 -2.13219 D18 2.02022 0.00409 0.02355 0.00000 0.02388 2.04411 D19 -0.01230 0.00032 -0.01177 0.00000 -0.01165 -0.02395 D20 3.12610 0.00031 -0.01158 0.00000 -0.01151 3.11459 D21 -3.11993 -0.00082 0.00393 0.00000 0.00391 -3.11602 D22 0.01847 -0.00083 0.00413 0.00000 0.00405 0.02252 D23 0.13865 0.00267 0.11625 0.00000 0.11591 0.25456 D24 2.34578 -0.00139 0.04516 0.00000 0.04497 2.39075 D25 -1.92931 -0.00417 0.03341 0.00000 0.03280 -1.89651 D26 -3.03921 0.00392 0.10055 0.00000 0.10029 -2.93891 D27 -0.83207 -0.00014 0.02946 0.00000 0.02936 -0.80271 D28 1.17602 -0.00293 0.01771 0.00000 0.01719 1.19321 D29 0.00112 -0.00022 0.00437 0.00000 0.00430 0.00542 D30 -3.14077 -0.00019 0.00069 0.00000 0.00064 -3.14013 D31 -3.13733 -0.00020 0.00421 0.00000 0.00420 -3.13313 D32 0.00396 -0.00017 0.00053 0.00000 0.00054 0.00450 D33 0.00568 -0.00004 0.00398 0.00000 0.00394 0.00962 D34 -3.13876 0.00004 0.00101 0.00000 0.00104 -3.13773 D35 -3.13561 -0.00008 0.00767 0.00000 0.00761 -3.12799 D36 0.00313 0.00001 0.00470 0.00000 0.00471 0.00785 D37 2.16594 0.00090 0.15659 0.00000 0.15670 2.32265 D38 0.25094 0.00038 0.19426 0.00000 0.19503 0.44597 D39 -0.23703 -0.00115 -0.19185 0.00000 -0.19212 -0.42915 D40 -2.44052 -0.00156 -0.17448 0.00000 -0.17488 -2.61540 D41 1.93226 -0.00281 -0.21556 0.00000 -0.21632 1.71594 D42 -2.21011 0.00136 -0.14508 0.00000 -0.14492 -2.35503 D43 1.86959 0.00095 -0.12771 0.00000 -0.12768 1.74191 D44 -0.04082 -0.00030 -0.16879 0.00000 -0.16912 -0.20994 D45 -0.13977 -0.00070 -0.11321 0.00000 -0.11274 -0.25251 D46 1.95915 0.00421 -0.07728 0.00000 -0.07693 1.88222 D47 -2.32386 0.00384 -0.07570 0.00000 -0.07516 -2.39902 Item Value Threshold Converged? Maximum Force 0.017058 0.000450 NO RMS Force 0.004874 0.000300 NO Maximum Displacement 0.388346 0.001800 NO RMS Displacement 0.076086 0.001200 NO Predicted change in Energy=-5.899917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674253 -1.394541 0.003108 2 6 0 0.558348 -0.692258 -0.024827 3 6 0 0.555562 0.717085 -0.068804 4 6 0 -0.683858 1.410347 -0.050429 5 6 0 -1.882853 0.708096 -0.018456 6 6 0 -1.879587 -0.701828 0.002662 7 1 0 -0.682884 -2.483595 0.029048 8 1 0 -0.698940 2.498836 -0.058496 9 1 0 -2.826065 1.252555 -0.006027 10 1 0 -2.818755 -1.251532 0.024063 11 16 0 3.338885 0.663325 -0.420062 12 8 0 3.054438 -0.938516 0.013778 13 8 0 4.234381 1.209254 0.615091 14 6 0 1.773999 -1.540504 0.033989 15 1 0 1.767538 -2.229228 -0.834957 16 1 0 1.801339 -2.122875 0.974187 17 6 0 1.778044 1.533906 -0.068947 18 1 0 1.717067 2.362964 -0.796322 19 1 0 1.859896 2.037199 0.912709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418903 0.000000 3 C 2.444705 1.410032 0.000000 4 C 2.805415 2.442269 1.420250 0.000000 5 C 2.425338 2.814338 2.438951 1.389880 0.000000 6 C 1.390209 2.438109 2.819287 2.427730 1.410086 7 H 1.089397 2.180011 3.433319 3.894752 3.410142 8 H 3.893942 3.430013 2.179109 1.088623 2.147091 9 H 3.411378 3.903448 3.424335 2.148470 1.089146 10 H 2.149368 3.423449 3.907697 3.413053 2.172064 11 S 4.529808 3.118526 2.805915 4.108179 5.237351 12 O 3.756488 2.508505 2.998702 4.415442 5.204729 13 O 5.590077 4.187895 3.774076 4.967135 6.170340 14 C 2.452793 1.483505 2.567463 3.841316 4.293194 15 H 2.713189 2.116773 3.276681 4.457727 4.756038 16 H 2.757176 2.142363 3.271875 4.439560 4.751106 17 C 3.820308 2.538782 1.470258 2.465070 3.753222 18 H 4.525080 3.357412 2.141797 2.688546 4.037709 19 H 4.361895 3.165902 2.099370 2.791283 4.079430 6 7 8 9 10 6 C 0.000000 7 H 2.146505 0.000000 8 H 3.412026 4.983225 0.000000 9 H 2.171522 4.307350 2.465893 0.000000 10 H 1.088425 2.465755 4.308792 2.504278 0.000000 11 S 5.410619 5.126347 4.450153 6.206870 6.463781 12 O 4.939711 4.044141 5.090035 6.275468 5.881537 13 O 6.434898 6.177385 5.143384 7.087846 7.493432 14 C 3.748740 2.631676 4.737114 5.381763 4.601847 15 H 4.041791 2.610704 5.388969 5.823326 4.767378 16 H 4.063552 2.682307 5.355188 5.810956 4.796587 17 C 4.287412 4.712333 2.658317 4.613127 5.375675 18 H 4.792416 5.470844 2.529810 4.743166 5.857585 19 H 4.723790 5.261574 2.775606 4.839212 5.787505 11 12 13 14 15 11 S 0.000000 12 O 1.683753 0.000000 13 O 1.473598 2.523244 0.000000 14 C 2.740784 1.415034 3.735283 0.000000 15 H 3.317851 2.010572 4.473379 1.108805 0.000000 16 H 3.474319 1.973664 4.141465 1.106290 1.812583 17 C 1.821378 2.783684 2.570389 3.076136 3.840321 18 H 2.379210 3.653025 3.108054 3.991206 4.592632 19 H 2.418929 3.330148 2.532242 3.685036 4.611428 16 17 18 19 16 H 0.000000 17 C 3.802726 0.000000 18 H 4.823335 1.104595 0.000000 19 H 4.160941 1.106188 1.745654 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 -2.110638 1.261378 -0.036458 2 6 0 -0.792304 0.737683 -0.004411 3 6 0 -0.598722 -0.658532 0.031647 4 6 0 -1.729196 -1.517728 0.001293 5 6 0 -3.014225 -0.989353 -0.034572 6 6 0 -3.207544 0.407357 -0.047765 7 1 0 -2.270951 2.338731 -0.056349 8 1 0 -1.592341 -2.597713 0.003160 9 1 0 -3.872183 -1.659935 -0.056211 10 1 0 -4.214072 0.820844 -0.072217 11 16 0 2.147848 -0.219421 0.401367 12 8 0 1.645209 1.329869 -0.025336 13 8 0 3.116611 -0.628436 -0.630959 14 6 0 0.293453 1.747531 -0.050532 15 1 0 0.186045 2.422995 0.822200 16 1 0 0.244634 2.334086 -0.987253 17 6 0 0.725727 -1.296875 0.035194 18 1 0 0.776859 -2.131017 0.757497 19 1 0 0.882562 -1.777482 -0.948712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3514860 0.6795850 0.5440191 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 339.1277677366 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000050 0.000743 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000618 0.000600 -0.004861 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) = -0.668032728736E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 0.002636336 0.007678174 -0.000811656 2 6 -0.014666346 0.015241227 0.001925987 3 6 -0.012890152 -0.012575535 0.001287638 4 6 0.002526916 -0.006968832 -0.001793381 5 6 0.000745927 -0.004820988 0.000000399 6 6 0.001039749 0.004865062 -0.000260423 7 1 0.000988492 0.000236214 0.000101908 8 1 0.001000334 -0.000293709 -0.000143737 9 1 -0.000482959 -0.001053150 0.000050036 10 1 -0.000484307 0.001034040 0.000045792 11 16 0.006837457 0.005610350 0.007602059 12 8 0.001654960 0.002343848 -0.001926476 13 8 -0.001143225 -0.003846148 -0.006201731 14 6 0.005081694 -0.004042765 -0.001919535 15 1 0.002768973 -0.004209332 -0.002110024 16 1 -0.000514152 -0.003669349 0.004140219 17 6 0.002901384 -0.000542824 -0.003236381 18 1 -0.000843932 0.002204081 -0.002051641 19 1 0.002842852 0.002809639 0.005300948 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241227 RMS 0.004843764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013549518 RMS 0.002968825 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00133 0.00240 0.00389 0.01026 0.01176 Eigenvalues --- 0.01639 0.02095 0.02263 0.02282 0.02641 Eigenvalues --- 0.03003 0.03371 0.03993 0.04303 0.04490 Eigenvalues --- 0.05460 0.08293 0.09237 0.09989 0.10360 Eigenvalues --- 0.10941 0.11003 0.11235 0.12196 0.13621 Eigenvalues --- 0.14245 0.14397 0.14695 0.16056 0.17096 Eigenvalues --- 0.18245 0.20478 0.22865 0.26315 0.26547 Eigenvalues --- 0.27549 0.27798 0.27997 0.28468 0.29112 Eigenvalues --- 0.31001 0.38277 0.38768 0.39921 0.41880 Eigenvalues --- 0.46717 0.66637 0.69374 0.79672 0.98076 Eigenvalues --- 3.17405 RFO step: Lambda=-2.84811530D-03 EMin=-1.33167777D-03 Quartic linear search produced a step of 0.00634. Iteration 1 RMS(Cart)= 0.06891015 RMS(Int)= 0.03366201 Iteration 2 RMS(Cart)= 0.02590808 RMS(Int)= 0.00420381 Iteration 3 RMS(Cart)= 0.00109381 RMS(Int)= 0.00411790 Iteration 4 RMS(Cart)= 0.00000385 RMS(Int)= 0.00411790 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00411790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68134 -0.00596 0.00001 -0.01651 -0.01720 2.66414 R2 2.62712 -0.00190 0.00001 0.00405 0.00435 2.63147 R3 2.05866 -0.00024 0.00000 -0.00008 -0.00008 2.05858 R4 2.66458 -0.01141 -0.00002 -0.00501 -0.00552 2.65906 R5 2.80342 0.01355 0.00002 0.02026 0.01786 2.82128 R6 2.68388 -0.00548 0.00001 -0.01479 -0.01506 2.66883 R7 2.77838 0.01051 -0.00001 0.00845 0.01141 2.78980 R8 2.62649 -0.00188 0.00001 0.00349 0.00421 2.63071 R9 2.05720 -0.00031 0.00000 0.00070 0.00070 2.05790 R10 2.66468 -0.00894 -0.00002 -0.01370 -0.01271 2.65197 R11 2.05819 -0.00011 0.00000 -0.00024 -0.00024 2.05795 R12 2.05682 -0.00010 0.00000 -0.00001 -0.00001 2.05682 R13 3.18183 0.00087 -0.00002 -0.02496 -0.02638 3.15545 R14 2.78470 -0.00648 -0.00005 -0.01698 -0.01703 2.76766 R15 3.44191 0.00307 -0.00001 0.01153 0.01479 3.45670 R16 2.67403 0.00427 0.00002 0.00750 0.00386 2.67789 R17 2.09534 0.00425 -0.00001 0.00654 0.00653 2.10186 R18 2.09058 0.00544 0.00000 0.01035 0.01035 2.10094 R19 2.08738 0.00305 0.00002 0.00542 0.00544 2.09282 R20 2.09039 0.00619 -0.00001 0.00944 0.00943 2.09982 A1 2.10197 0.00242 0.00001 0.00311 0.00141 2.10339 A2 2.09687 -0.00222 0.00000 -0.00225 -0.00140 2.09548 A3 2.08433 -0.00019 -0.00001 -0.00084 -0.00001 2.08432 A4 2.08702 -0.00064 -0.00001 0.00217 0.00422 2.09124 A5 2.01315 0.00077 -0.00004 -0.00252 0.00372 2.01687 A6 2.18262 -0.00012 0.00005 0.00042 -0.00785 2.17477 A7 2.08198 -0.00030 0.00000 -0.00349 -0.00432 2.07766 A8 2.15754 0.00030 0.00003 0.00138 -0.00111 2.15643 A9 2.04252 0.00002 -0.00003 0.00234 0.00576 2.04829 A10 2.10191 0.00221 0.00001 0.00567 0.00484 2.10675 A11 2.09446 -0.00214 0.00001 -0.00323 -0.00283 2.09164 A12 2.08681 -0.00008 -0.00001 -0.00246 -0.00205 2.08476 A13 2.09850 -0.00198 0.00000 -0.00320 -0.00272 2.09578 A14 2.08835 0.00218 -0.00001 0.00238 0.00213 2.09049 A15 2.09633 -0.00020 0.00001 0.00082 0.00059 2.09692 A16 2.09467 -0.00171 0.00000 -0.00325 -0.00320 2.09146 A17 2.09031 0.00203 -0.00001 0.00263 0.00259 2.09290 A18 2.09819 -0.00031 0.00001 0.00065 0.00063 2.09882 A19 1.84846 -0.00011 0.00002 0.08567 0.08430 1.93277 A20 1.83411 -0.00232 0.00011 -0.00451 -0.01690 1.81721 A21 1.78060 0.00535 -0.00001 0.04512 0.04793 1.82853 A22 2.16672 0.00247 -0.00001 0.09551 0.07281 2.23953 A23 2.09172 -0.00189 -0.00003 -0.01961 -0.03548 2.05625 A24 1.89580 0.00345 -0.00005 0.01489 0.01694 1.91275 A25 1.93365 0.00010 0.00010 -0.01540 -0.01026 1.92339 A26 1.83209 -0.00189 0.00006 -0.02910 -0.01976 1.81232 A27 1.78618 0.00147 -0.00008 0.04780 0.04830 1.83448 A28 1.91685 -0.00161 0.00001 0.00269 0.00199 1.91884 A29 2.03421 0.00171 -0.00005 0.01436 0.00911 2.04332 A30 1.95104 -0.00110 -0.00002 -0.00320 -0.00408 1.94696 A31 1.89042 0.00136 0.00011 0.01072 0.01470 1.90512 A32 1.85367 -0.00045 0.00010 -0.00468 -0.00281 1.85086 A33 1.90195 -0.00195 -0.00011 -0.01895 -0.01767 1.88428 A34 1.82034 0.00021 -0.00004 -0.00056 -0.00121 1.81913 D1 -0.01275 0.00004 0.00000 0.02148 0.01985 0.00709 D2 3.10030 0.00043 0.00002 0.02404 0.02292 3.12323 D3 3.13300 0.00000 0.00000 0.01766 0.01700 -3.13318 D4 -0.03712 0.00039 0.00002 0.02022 0.02008 -0.01705 D5 -0.00591 0.00008 0.00001 0.00835 0.00884 0.00293 D6 3.14140 0.00002 0.00000 0.00233 0.00294 -3.13884 D7 3.13154 0.00012 0.00001 0.01214 0.01167 -3.13997 D8 -0.00432 0.00006 0.00000 0.00612 0.00576 0.00144 D9 0.02741 -0.00023 -0.00001 -0.04332 -0.04158 -0.01417 D10 3.11602 0.00029 0.00000 -0.03795 -0.03279 3.08323 D11 -3.08268 -0.00067 -0.00003 -0.04611 -0.04518 -3.12786 D12 0.00593 -0.00015 -0.00002 -0.04073 -0.03639 -0.03046 D13 -3.14024 -0.00091 0.00001 -0.22978 -0.22183 2.92111 D14 1.03972 0.00007 -0.00001 -0.18867 -0.18417 0.85555 D15 -1.06717 -0.00021 -0.00004 -0.19205 -0.19110 -1.25827 D16 -0.02897 -0.00050 0.00002 -0.22703 -0.21835 -0.24732 D17 -2.13219 0.00048 0.00001 -0.18591 -0.18069 -2.31288 D18 2.04411 0.00019 -0.00002 -0.18929 -0.18762 1.85649 D19 -0.02395 0.00022 0.00001 0.03610 0.03549 0.01153 D20 3.11459 0.00024 0.00001 0.02937 0.02973 -3.13887 D21 -3.11602 -0.00028 0.00000 0.03109 0.02743 -3.08859 D22 0.02252 -0.00026 -0.00001 0.02435 0.02167 0.04419 D23 0.25456 0.00054 -0.00013 0.09359 0.09273 0.34729 D24 2.39075 0.00034 -0.00005 0.09582 0.09262 2.48337 D25 -1.89651 0.00079 -0.00004 0.09971 0.09759 -1.79892 D26 -2.93891 0.00105 -0.00011 0.09869 0.10110 -2.83781 D27 -0.80271 0.00085 -0.00003 0.10092 0.10099 -0.70172 D28 1.19321 0.00130 -0.00002 0.10481 0.10596 1.29917 D29 0.00542 -0.00011 -0.00001 -0.00641 -0.00704 -0.00162 D30 -3.14013 -0.00008 0.00000 -0.00528 -0.00505 3.13800 D31 -3.13313 -0.00013 0.00000 0.00030 -0.00130 -3.13444 D32 0.00450 -0.00011 0.00000 0.00143 0.00069 0.00519 D33 0.00962 -0.00007 0.00000 -0.01596 -0.01529 -0.00567 D34 -3.13773 0.00000 0.00000 -0.00991 -0.00936 3.13610 D35 -3.12799 -0.00011 -0.00001 -0.01710 -0.01730 3.13789 D36 0.00785 -0.00003 -0.00001 -0.01105 -0.01136 -0.00352 D37 2.32265 0.00439 -0.00017 -0.24652 -0.25004 2.07261 D38 0.44597 -0.00058 -0.00021 -0.32655 -0.32994 0.11603 D39 -0.42915 0.00020 0.00021 0.07865 0.07282 -0.35633 D40 -2.61540 0.00082 0.00019 0.07653 0.07406 -2.54133 D41 1.71594 0.00168 0.00023 0.08800 0.08460 1.80054 D42 -2.35503 -0.00088 0.00016 -0.02946 -0.03207 -2.38710 D43 1.74191 -0.00026 0.00014 -0.03158 -0.03083 1.71109 D44 -0.20994 0.00060 0.00019 -0.02011 -0.02029 -0.23023 D45 -0.25251 0.00036 0.00013 0.41537 0.41771 0.16520 D46 1.88222 0.00209 0.00009 0.39731 0.40111 2.28333 D47 -2.39902 0.00022 0.00009 0.40856 0.41483 -1.98419 Item Value Threshold Converged? Maximum Force 0.013550 0.000450 NO RMS Force 0.002969 0.000300 NO Maximum Displacement 0.500579 0.001800 NO RMS Displacement 0.087837 0.001200 NO Predicted change in Energy=-2.853270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677858 -1.391046 0.007914 2 6 0 0.545386 -0.690476 -0.012372 3 6 0 0.545603 0.716216 -0.046831 4 6 0 -0.688926 1.401427 -0.077963 5 6 0 -1.891619 0.700563 -0.060957 6 6 0 -1.887751 -0.702022 -0.014388 7 1 0 -0.682635 -2.479839 0.042530 8 1 0 -0.703949 2.489920 -0.107378 9 1 0 -2.834860 1.244450 -0.082051 10 1 0 -2.826419 -1.252675 0.004173 11 16 0 3.342827 0.705873 -0.445632 12 8 0 3.015551 -0.919936 -0.251116 13 8 0 4.306258 1.164621 0.557543 14 6 0 1.773692 -1.537523 0.039535 15 1 0 1.697980 -2.350940 -0.715276 16 1 0 1.897212 -1.972869 1.055038 17 6 0 1.774099 1.533459 0.001797 18 1 0 1.698207 2.421572 -0.655463 19 1 0 1.889503 1.957914 1.022206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409800 0.000000 3 C 2.437295 1.407114 0.000000 4 C 2.793815 2.429791 1.412283 0.000000 5 C 2.419254 2.806482 2.437313 1.392110 0.000000 6 C 1.392514 2.433166 2.816676 2.421925 1.403363 7 H 1.089353 2.170915 3.425101 3.883141 3.404013 8 H 3.882766 3.418302 2.170501 1.088995 2.148142 9 H 3.406845 3.895491 3.421666 2.151671 1.089018 10 H 2.153015 3.418393 3.905082 3.408794 2.166387 11 S 4.557267 3.156451 2.825529 4.107799 5.248565 12 O 3.732333 2.492261 2.969742 4.375141 5.171314 13 O 5.628049 4.232061 3.835213 5.041012 6.245924 14 C 2.456125 1.492956 2.568073 3.836107 4.295769 15 H 2.662518 2.140021 3.343985 4.492633 4.756577 16 H 2.840066 2.147401 3.205019 4.399736 4.769478 17 C 3.816394 2.540831 1.476298 2.467851 3.759673 18 H 4.541124 3.380444 2.146432 2.659438 4.025191 19 H 4.340008 3.144991 2.119132 2.858031 4.129292 6 7 8 9 10 6 C 0.000000 7 H 2.148529 0.000000 8 H 3.405662 4.972065 0.000000 9 H 2.165720 4.303245 2.468323 0.000000 10 H 1.088421 2.470467 4.303991 2.498627 0.000000 11 S 5.433884 5.156686 4.435498 6.211769 6.488284 12 O 4.913848 4.024438 5.048016 6.240229 5.857004 13 O 6.494398 6.199708 5.225008 7.170147 7.551464 14 C 3.755947 2.630876 4.730813 5.384505 4.609057 15 H 4.008447 2.501642 5.438082 5.820175 4.711049 16 H 4.133361 2.817411 5.294690 5.834091 4.892411 17 C 4.290313 4.705716 2.658470 4.618772 5.378412 18 H 4.798637 5.493581 2.464838 4.718380 5.865786 19 H 4.734705 5.222002 2.878364 4.903877 5.795187 11 12 13 14 15 11 S 0.000000 12 O 1.669790 0.000000 13 O 1.464585 2.581711 0.000000 14 C 2.780359 1.417077 3.739492 0.000000 15 H 3.481714 1.999802 4.558766 1.112259 0.000000 16 H 3.393740 2.016281 3.986834 1.111769 1.821165 17 C 1.829208 2.761216 2.618534 3.071214 3.950765 18 H 2.385881 3.614494 3.138987 4.020342 4.772887 19 H 2.415432 3.342358 2.585717 3.632786 4.649919 16 17 18 19 16 H 0.000000 17 C 3.663170 0.000000 18 H 4.719802 1.107473 0.000000 19 H 3.930929 1.111177 1.751041 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 -2.120093 1.252524 -0.072856 2 6 0 -0.808945 0.734897 -0.050755 3 6 0 -0.606823 -0.656807 -0.003030 4 6 0 -1.730189 -1.511672 0.039399 5 6 0 -3.021032 -0.990773 0.020493 6 6 0 -3.218554 0.397332 -0.039318 7 1 0 -2.281120 2.328975 -0.117722 8 1 0 -1.588814 -2.590719 0.079138 9 1 0 -3.876426 -1.664099 0.050412 10 1 0 -4.226557 0.807436 -0.059396 11 16 0 2.160976 -0.241388 0.384697 12 8 0 1.603338 1.318658 0.176138 13 8 0 3.177722 -0.567103 -0.617873 14 6 0 0.284990 1.748818 -0.115460 15 1 0 0.095264 2.550393 0.631936 16 1 0 0.342210 2.187308 -1.135500 17 6 0 0.726089 -1.289823 -0.048759 18 1 0 0.780060 -2.173089 0.617142 19 1 0 0.898621 -1.703413 -1.065562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3758828 0.6720155 0.5405482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8335925956 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002381 0.001053 -0.002066 Ang= -0.38 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) = -0.698261512709E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001347480 0.003816619 -0.000936593 2 6 -0.004947909 0.007489246 0.000447534 3 6 -0.004192581 -0.007571870 -0.000330411 4 6 -0.000397962 -0.002089772 -0.000534887 5 6 0.000218066 -0.001528625 -0.000237980 6 6 0.000170478 0.001376807 -0.000195721 7 1 0.000423373 -0.000129791 0.000008786 8 1 0.000462531 -0.000068846 0.000036165 9 1 -0.000357008 -0.000527910 0.000087140 10 1 -0.000315953 0.000550670 0.000024818 11 16 0.001820021 0.000910063 -0.000247460 12 8 0.002453116 -0.001685985 -0.005954949 13 8 -0.004580227 -0.002486805 -0.000840495 14 6 0.001970256 0.001831522 0.005386735 15 1 0.003531188 -0.001531504 -0.000205098 16 1 0.000513021 -0.001093118 0.000752834 17 6 0.004744142 0.001130758 0.001167307 18 1 -0.000459511 0.000743433 -0.000885853 19 1 0.000292440 0.000865108 0.002458129 ------------------------------------------------------------------- Cartesian Forces: Max 0.007571870 RMS 0.002465909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007571662 RMS 0.001599926 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.02D-03 DEPred=-2.85D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0415D+00 Trust test= 1.06D+00 RLast= 1.01D+00 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07308 0.00004 0.00302 0.00480 0.01078 Eigenvalues --- 0.01180 0.01670 0.02158 0.02271 0.02292 Eigenvalues --- 0.02646 0.03006 0.03400 0.04022 0.04383 Eigenvalues --- 0.05348 0.06654 0.08547 0.09421 0.10732 Eigenvalues --- 0.10944 0.11072 0.11235 0.12639 0.14036 Eigenvalues --- 0.14367 0.14424 0.15834 0.16513 0.17698 Eigenvalues --- 0.18863 0.21945 0.26285 0.26437 0.26913 Eigenvalues --- 0.27587 0.27993 0.28092 0.28445 0.30305 Eigenvalues --- 0.33830 0.38056 0.38771 0.39662 0.43744 Eigenvalues --- 0.65712 0.66861 0.69151 0.88113 1.44317 Eigenvalues --- 3.06782 RFO step: Lambda=-7.40292150D-02 EMin=-7.30762308D-02 I= 1 Eig= -7.31D-02 Dot1= -5.03D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.03D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.63D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09728716 RMS(Int)= 0.00726471 Iteration 2 RMS(Cart)= 0.00830758 RMS(Int)= 0.00233192 Iteration 3 RMS(Cart)= 0.00010722 RMS(Int)= 0.00232980 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00232980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66414 -0.00001 0.00000 -0.01297 -0.01267 2.65147 R2 2.63147 -0.00056 0.00000 -0.01671 -0.01652 2.61495 R3 2.05858 0.00013 0.00000 0.01846 0.01846 2.07704 R4 2.65906 -0.00596 0.00000 -0.00978 -0.01006 2.64899 R5 2.82128 0.00757 0.00000 0.11008 0.10964 2.93092 R6 2.66883 -0.00036 0.00000 -0.00959 -0.00977 2.65906 R7 2.78980 0.00428 0.00000 0.03838 0.03836 2.82816 R8 2.63071 -0.00074 0.00000 -0.01532 -0.01563 2.61508 R9 2.05790 -0.00008 0.00000 0.00376 0.00376 2.06166 R10 2.65197 -0.00354 0.00000 -0.04522 -0.04534 2.60664 R11 2.05795 0.00004 0.00000 0.00241 0.00241 2.06036 R12 2.05682 -0.00001 0.00000 0.00078 0.00078 2.05760 R13 3.15545 -0.00154 0.00000 -0.11071 -0.11038 3.04506 R14 2.76766 -0.00437 0.00000 0.00945 0.00945 2.77711 R15 3.45670 -0.00014 0.00000 0.07978 0.08024 3.53694 R16 2.67789 0.00040 0.00000 0.10385 0.10376 2.78165 R17 2.10186 0.00102 0.00000 0.03716 0.03716 2.13903 R18 2.10094 0.00117 0.00000 -0.00123 -0.00123 2.09970 R19 2.09282 0.00115 0.00000 0.00817 0.00817 2.10099 R20 2.09982 0.00262 0.00000 0.07080 0.07080 2.17062 A1 2.10339 0.00174 0.00000 0.09579 0.09619 2.19958 A2 2.09548 -0.00131 0.00000 -0.06873 -0.06895 2.02653 A3 2.08432 -0.00043 0.00000 -0.02705 -0.02727 2.05705 A4 2.09124 -0.00141 0.00000 -0.08958 -0.08908 2.00217 A5 2.01687 0.00202 0.00000 0.09917 0.09906 2.11592 A6 2.17477 -0.00061 0.00000 -0.00858 -0.00980 2.16497 A7 2.07766 0.00042 0.00000 0.00717 0.00708 2.08474 A8 2.15643 -0.00030 0.00000 0.00057 0.00037 2.15681 A9 2.04829 -0.00012 0.00000 -0.00684 -0.00680 2.04149 A10 2.10675 0.00110 0.00000 0.05299 0.05245 2.15920 A11 2.09164 -0.00103 0.00000 -0.05529 -0.05506 2.03658 A12 2.08476 -0.00008 0.00000 0.00240 0.00263 2.08739 A13 2.09578 -0.00105 0.00000 -0.04036 -0.04086 2.05492 A14 2.09049 0.00118 0.00000 0.05404 0.05425 2.14474 A15 2.09692 -0.00013 0.00000 -0.01370 -0.01348 2.08343 A16 2.09146 -0.00081 0.00000 -0.02578 -0.02579 2.06568 A17 2.09290 0.00105 0.00000 0.04357 0.04357 2.13647 A18 2.09882 -0.00025 0.00000 -0.01779 -0.01779 2.08103 A19 1.93277 -0.00204 0.00000 0.00002 -0.00047 1.93229 A20 1.81721 0.00203 0.00000 0.02112 0.01960 1.83681 A21 1.82853 -0.00241 0.00000 -0.01404 -0.01459 1.81394 A22 2.23953 -0.00261 0.00000 0.00474 0.00340 2.24293 A23 2.05625 0.00124 0.00000 -0.02832 -0.02807 2.02818 A24 1.91275 0.00259 0.00000 0.17076 0.16162 2.07437 A25 1.92339 0.00069 0.00000 0.12689 0.12015 2.04354 A26 1.81232 -0.00391 0.00000 -0.23107 -0.22582 1.58650 A27 1.83448 0.00007 0.00000 0.02956 0.02732 1.86180 A28 1.91884 -0.00114 0.00000 -0.10064 -0.11369 1.80515 A29 2.04332 -0.00047 0.00000 -0.02886 -0.03013 2.01320 A30 1.94696 -0.00022 0.00000 -0.03455 -0.03722 1.90974 A31 1.90512 0.00015 0.00000 0.13208 0.13328 2.03840 A32 1.85086 -0.00024 0.00000 -0.02770 -0.02897 1.82189 A33 1.88428 0.00075 0.00000 -0.04746 -0.04844 1.83585 A34 1.81913 0.00012 0.00000 0.00557 0.00464 1.82377 D1 0.00709 -0.00004 0.00000 -0.00021 0.00001 0.00710 D2 3.12323 0.00012 0.00000 0.04132 0.04217 -3.11779 D3 -3.13318 -0.00006 0.00000 -0.01024 -0.01011 3.13989 D4 -0.01705 0.00010 0.00000 0.03128 0.03205 0.01500 D5 0.00293 -0.00004 0.00000 -0.00902 -0.00871 -0.00578 D6 -3.13884 0.00002 0.00000 -0.00383 -0.00390 3.14044 D7 -3.13997 -0.00001 0.00000 0.00091 0.00154 -3.13843 D8 0.00144 0.00004 0.00000 0.00610 0.00635 0.00779 D9 -0.01417 0.00014 0.00000 0.01715 0.01605 0.00188 D10 3.08323 0.00020 0.00000 0.04174 0.04131 3.12454 D11 -3.12786 -0.00007 0.00000 -0.02985 -0.02909 3.12624 D12 -0.03046 -0.00002 0.00000 -0.00526 -0.00383 -0.03429 D13 2.92111 -0.00187 0.00000 -0.09999 -0.10326 2.81785 D14 0.85555 0.00041 0.00000 0.09032 0.09608 0.95163 D15 -1.25827 -0.00028 0.00000 0.02429 0.02092 -1.23735 D16 -0.24732 -0.00171 0.00000 -0.05744 -0.05811 -0.30543 D17 -2.31288 0.00057 0.00000 0.13287 0.14122 -2.17166 D18 1.85649 -0.00012 0.00000 0.06683 0.06607 1.92256 D19 0.01153 -0.00014 0.00000 -0.02431 -0.02405 -0.01251 D20 -3.13887 -0.00004 0.00000 -0.01038 -0.01056 3.13376 D21 -3.08859 -0.00019 0.00000 -0.04754 -0.04781 -3.13640 D22 0.04419 -0.00009 0.00000 -0.03361 -0.03432 0.00987 D23 0.34729 0.00120 0.00000 0.07947 0.07739 0.42468 D24 2.48337 0.00031 0.00000 -0.01102 -0.01156 2.47181 D25 -1.79892 0.00042 0.00000 0.05473 0.05367 -1.74525 D26 -2.83781 0.00126 0.00000 0.10400 0.10239 -2.73542 D27 -0.70172 0.00037 0.00000 0.01351 0.01344 -0.68829 D28 1.29917 0.00049 0.00000 0.07926 0.07867 1.37784 D29 -0.00162 0.00008 0.00000 0.01593 0.01550 0.01388 D30 3.13800 0.00003 0.00000 0.00293 0.00249 3.14049 D31 -3.13444 -0.00001 0.00000 0.00235 0.00192 -3.13252 D32 0.00519 -0.00006 0.00000 -0.01065 -0.01109 -0.00590 D33 -0.00567 0.00003 0.00000 0.00114 0.00093 -0.00474 D34 3.13610 -0.00003 0.00000 -0.00407 -0.00372 3.13238 D35 3.13789 0.00007 0.00000 0.01412 0.01339 -3.13190 D36 -0.00352 0.00002 0.00000 0.00890 0.00874 0.00522 D37 2.07261 -0.00261 0.00000 0.03397 0.03433 2.10694 D38 0.11603 0.00000 0.00000 0.03933 0.04132 0.15735 D39 -0.35633 -0.00153 0.00000 -0.09375 -0.09499 -0.45133 D40 -2.54133 -0.00070 0.00000 -0.00430 -0.00593 -2.54726 D41 1.80054 -0.00106 0.00000 0.02271 0.02048 1.82102 D42 -2.38710 0.00088 0.00000 -0.09685 -0.09649 -2.48359 D43 1.71109 0.00171 0.00000 -0.00740 -0.00742 1.70366 D44 -0.23023 0.00136 0.00000 0.01961 0.01898 -0.21125 D45 0.16520 0.00149 0.00000 0.02916 0.02766 0.19286 D46 2.28333 0.00257 0.00000 0.05382 0.05747 2.34081 D47 -1.98419 -0.00030 0.00000 -0.14236 -0.13767 -2.12186 Item Value Threshold Converged? Maximum Force 0.007572 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.532971 0.001800 NO RMS Displacement 0.099128 0.001200 NO Predicted change in Energy=-1.844733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747761 -1.318202 0.020807 2 6 0 0.519835 -0.717742 0.057270 3 6 0 0.506075 0.683371 0.016023 4 6 0 -0.724974 1.361325 -0.053676 5 6 0 -1.951899 0.722904 -0.099401 6 6 0 -1.960147 -0.655819 -0.057917 7 1 0 -0.763654 -2.416812 0.050334 8 1 0 -0.683518 2.451291 -0.075995 9 1 0 -2.898118 1.261990 -0.152292 10 1 0 -2.912548 -1.182912 -0.083683 11 16 0 3.309480 0.682007 -0.515267 12 8 0 3.059689 -0.891034 -0.270966 13 8 0 4.343926 1.191641 0.395707 14 6 0 1.813047 -1.572034 0.114863 15 1 0 1.980017 -2.364274 -0.676170 16 1 0 2.023484 -2.107922 1.065188 17 6 0 1.742578 1.525051 0.065458 18 1 0 1.626216 2.393490 -0.618913 19 1 0 2.010574 1.992368 1.079937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403097 0.000000 3 C 2.361869 1.401788 0.000000 4 C 2.680659 2.425774 1.407112 0.000000 5 C 2.372870 2.865218 2.461000 1.383841 0.000000 6 C 1.383773 2.483428 2.807339 2.365279 1.379372 7 H 1.099122 2.129374 3.350303 3.779767 3.360382 8 H 3.771284 3.392431 2.132871 1.090983 2.143983 9 H 3.363241 3.955458 3.457117 2.177646 1.090294 10 H 2.171526 3.466627 3.896144 3.355521 2.134298 11 S 4.555153 3.173203 2.853305 4.117204 5.277948 12 O 3.842432 2.566833 3.013646 4.409537 5.267851 13 O 5.689037 4.287652 3.889935 5.091610 6.332634 14 C 2.575076 1.550977 2.608601 3.882597 4.414461 15 H 3.003467 2.319727 3.455398 4.645919 5.032225 16 H 3.064994 2.282424 3.345832 4.565255 5.017321 17 C 3.779930 2.554464 1.496599 2.475846 3.784148 18 H 4.452153 3.370618 2.140646 2.629250 3.982921 19 H 4.437347 3.257737 2.260288 3.027626 4.324763 6 7 8 9 10 6 C 0.000000 7 H 2.131762 0.000000 8 H 3.359203 4.870402 0.000000 9 H 2.136981 4.258002 2.514898 0.000000 10 H 1.088833 2.481575 4.263340 2.445907 0.000000 11 S 5.455999 5.149079 4.389460 6.245190 6.509825 12 O 5.029859 4.129066 5.022027 6.336013 5.982298 13 O 6.584848 6.263193 5.204269 7.263088 7.650146 14 C 3.886682 2.712416 4.738820 5.504374 4.745744 15 H 4.338888 2.838714 5.535729 6.100855 5.067923 16 H 4.386261 2.982194 5.423705 6.087752 5.151695 17 C 4.299022 4.671158 2.600744 4.653243 5.387532 18 H 4.740781 5.412798 2.373388 4.686963 5.803232 19 H 4.906551 5.310113 2.967308 5.113423 5.972734 11 12 13 14 15 11 S 0.000000 12 O 1.611377 0.000000 13 O 1.469584 2.535991 0.000000 14 C 2.777963 1.471986 3.757941 0.000000 15 H 3.327640 1.870914 4.402445 1.131925 0.000000 16 H 3.454754 2.083229 4.088981 1.111115 1.760663 17 C 1.871670 2.772261 2.643338 3.098281 3.966514 18 H 2.402769 3.600558 3.140039 4.037167 4.771244 19 H 2.439032 3.352550 2.560052 3.698020 4.697358 16 17 18 19 16 H 0.000000 17 C 3.778473 0.000000 18 H 4.822523 1.111796 0.000000 19 H 4.100337 1.148640 1.787378 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 -2.144602 1.208741 -0.059952 2 6 0 -0.811537 0.774625 -0.116202 3 6 0 -0.646183 -0.616862 -0.078380 4 6 0 -1.779741 -1.446121 0.007274 5 6 0 -3.077168 -0.969181 0.072298 6 6 0 -3.261502 0.397296 0.034497 7 1 0 -2.300677 2.296403 -0.086410 8 1 0 -1.599519 -2.521949 0.026179 9 1 0 -3.946172 -1.624417 0.137406 10 1 0 -4.272785 0.798789 0.075326 11 16 0 2.141688 -0.258881 0.412518 12 8 0 1.690100 1.269719 0.175900 13 8 0 3.219191 -0.631964 -0.514560 14 6 0 0.361395 1.786695 -0.190191 15 1 0 0.437665 2.593170 0.600402 16 1 0 0.487989 2.345711 -1.142058 17 6 0 0.686569 -1.294183 -0.147776 18 1 0 0.691734 -2.170869 0.535954 19 1 0 0.997045 -1.722826 -1.167209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4070200 0.6557354 0.5311403 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3610650366 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000292 0.000888 0.007472 Ang= -0.86 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) = -0.521805188159E-01 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9985 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 0.013612609 -0.036055469 0.000355035 2 6 0.023641081 -0.010036191 -0.001130572 3 6 0.020840942 0.006968288 0.008098996 4 6 0.007012659 0.018199477 -0.001418000 5 6 -0.004985398 0.014157468 0.000451282 6 6 -0.005122326 -0.012569176 0.000560799 7 1 -0.001391445 0.000327683 0.000180958 8 1 -0.002505747 0.001842534 0.000147284 9 1 0.002411051 0.003567409 -0.000345491 10 1 0.001744392 -0.003975228 0.000121376 11 16 -0.000042207 0.025580803 0.004080022 12 8 -0.024837913 -0.021173770 0.011908508 13 8 -0.006234098 -0.001079110 -0.001922261 14 6 0.003998457 0.013865578 -0.015876687 15 1 -0.021779689 0.001541743 0.003093050 16 1 -0.005085335 0.012821995 0.000982500 17 6 0.009885065 -0.001851216 0.002264117 18 1 0.000915134 -0.000319950 0.003261001 19 1 -0.012077233 -0.011812867 -0.014811919 ------------------------------------------------------------------- Cartesian Forces: Max 0.036055469 RMS 0.011253728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047396275 RMS 0.008888836 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 9 ITU= 0 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89472. Iteration 1 RMS(Cart)= 0.08745218 RMS(Int)= 0.00522513 Iteration 2 RMS(Cart)= 0.00578948 RMS(Int)= 0.00021717 Iteration 3 RMS(Cart)= 0.00002165 RMS(Int)= 0.00021632 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65147 -0.00029 0.01133 0.00000 0.01130 2.66277 R2 2.61495 0.00768 0.01478 0.00000 0.01476 2.62971 R3 2.07704 -0.00030 -0.01652 0.00000 -0.01652 2.06052 R4 2.64899 0.00776 0.00901 0.00000 0.00902 2.65801 R5 2.93092 -0.04740 -0.09810 0.00000 -0.09808 2.83284 R6 2.65906 0.00380 0.00874 0.00000 0.00876 2.66782 R7 2.82816 -0.01604 -0.03432 0.00000 -0.03431 2.79385 R8 2.61508 0.00970 0.01398 0.00000 0.01401 2.62909 R9 2.06166 0.00174 -0.00336 0.00000 -0.00336 2.05830 R10 2.60664 0.03006 0.04056 0.00000 0.04058 2.64721 R11 2.06036 -0.00031 -0.00216 0.00000 -0.00216 2.05820 R12 2.05760 0.00040 -0.00070 0.00000 -0.00070 2.05690 R13 3.04506 0.01836 0.09876 0.00000 0.09874 3.14380 R14 2.77711 -0.00595 -0.00845 0.00000 -0.00845 2.76866 R15 3.53694 -0.01584 -0.07179 0.00000 -0.07182 3.46513 R16 2.78165 -0.01932 -0.09284 0.00000 -0.09284 2.68881 R17 2.13903 -0.00645 -0.03325 0.00000 -0.03325 2.10578 R18 2.09970 -0.00631 0.00110 0.00000 0.00110 2.10081 R19 2.10099 -0.00235 -0.00731 0.00000 -0.00731 2.09368 R20 2.17062 -0.02071 -0.06334 0.00000 -0.06334 2.10727 A1 2.19958 -0.01573 -0.08606 0.00000 -0.08611 2.11347 A2 2.02653 0.00931 0.06169 0.00000 0.06171 2.08824 A3 2.05705 0.00643 0.02440 0.00000 0.02443 2.08147 A4 2.00217 0.01856 0.07970 0.00000 0.07966 2.08183 A5 2.11592 -0.02209 -0.08863 0.00000 -0.08860 2.02733 A6 2.16497 0.00354 0.00877 0.00000 0.00885 2.17382 A7 2.08474 -0.00010 -0.00634 0.00000 -0.00633 2.07841 A8 2.15681 0.00146 -0.00033 0.00000 -0.00032 2.15649 A9 2.04149 -0.00139 0.00608 0.00000 0.00609 2.04758 A10 2.15920 -0.00935 -0.04693 0.00000 -0.04687 2.11232 A11 2.03658 0.00732 0.04926 0.00000 0.04924 2.08582 A12 2.08739 0.00204 -0.00235 0.00000 -0.00238 2.08502 A13 2.05492 0.00488 0.03656 0.00000 0.03661 2.09153 A14 2.14474 -0.00686 -0.04854 0.00000 -0.04856 2.09618 A15 2.08343 0.00198 0.01206 0.00000 0.01204 2.09548 A16 2.06568 0.00175 0.02307 0.00000 0.02307 2.08875 A17 2.13647 -0.00532 -0.03898 0.00000 -0.03898 2.09749 A18 2.08103 0.00358 0.01592 0.00000 0.01592 2.09695 A19 1.93229 0.00265 0.00042 0.00000 0.00047 1.93277 A20 1.83681 -0.00727 -0.01754 0.00000 -0.01740 1.81942 A21 1.81394 -0.00141 0.01306 0.00000 0.01311 1.82705 A22 2.24293 0.00207 -0.00304 0.00000 -0.00296 2.23997 A23 2.02818 0.00225 0.02512 0.00000 0.02516 2.05334 A24 2.07437 -0.01596 -0.14461 0.00000 -0.14386 1.93051 A25 2.04354 -0.00699 -0.10750 0.00000 -0.10699 1.93655 A26 1.58650 0.01623 0.20205 0.00000 0.20165 1.78814 A27 1.86180 0.00012 -0.02444 0.00000 -0.02415 1.83765 A28 1.80515 0.01034 0.10172 0.00000 0.10294 1.90808 A29 2.01320 -0.00088 0.02695 0.00000 0.02709 2.04029 A30 1.90974 0.00384 0.03330 0.00000 0.03355 1.94329 A31 2.03840 -0.00931 -0.11925 0.00000 -0.11937 1.91903 A32 1.82189 0.00033 0.02592 0.00000 0.02605 1.84794 A33 1.83585 0.00632 0.04334 0.00000 0.04342 1.87926 A34 1.82377 0.00071 -0.00415 0.00000 -0.00406 1.81971 D1 0.00710 0.00067 -0.00001 0.00000 -0.00002 0.00708 D2 -3.11779 -0.00041 -0.03773 0.00000 -0.03781 3.12759 D3 3.13989 0.00063 0.00905 0.00000 0.00904 -3.13425 D4 0.01500 -0.00045 -0.02867 0.00000 -0.02875 -0.01374 D5 -0.00578 -0.00010 0.00779 0.00000 0.00776 0.00198 D6 3.14044 -0.00019 0.00349 0.00000 0.00350 -3.13925 D7 -3.13843 -0.00007 -0.00138 0.00000 -0.00144 -3.13987 D8 0.00779 -0.00016 -0.00568 0.00000 -0.00570 0.00208 D9 0.00188 -0.00082 -0.01436 0.00000 -0.01426 -0.01238 D10 3.12454 -0.00228 -0.03696 0.00000 -0.03693 3.08761 D11 3.12624 0.00002 0.02602 0.00000 0.02595 -3.13100 D12 -0.03429 -0.00144 0.00343 0.00000 0.00329 -0.03101 D13 2.81785 0.00350 0.09238 0.00000 0.09271 2.91056 D14 0.95163 -0.00882 -0.08596 0.00000 -0.08658 0.86504 D15 -1.23735 -0.00111 -0.01872 0.00000 -0.01834 -1.25569 D16 -0.30543 0.00221 0.05199 0.00000 0.05207 -0.25336 D17 -2.17166 -0.01011 -0.12635 0.00000 -0.12722 -2.29888 D18 1.92256 -0.00241 -0.05911 0.00000 -0.05898 1.86358 D19 -0.01251 0.00054 0.02152 0.00000 0.02149 0.00898 D20 3.13376 -0.00019 0.00945 0.00000 0.00947 -3.13996 D21 -3.13640 0.00188 0.04278 0.00000 0.04281 -3.09359 D22 0.00987 0.00115 0.03071 0.00000 0.03078 0.04065 D23 0.42468 0.00012 -0.06925 0.00000 -0.06906 0.35562 D24 2.47181 0.00273 0.01035 0.00000 0.01040 2.48222 D25 -1.74525 0.00033 -0.04802 0.00000 -0.04792 -1.79317 D26 -2.73542 -0.00130 -0.09161 0.00000 -0.09147 -2.82689 D27 -0.68829 0.00131 -0.01202 0.00000 -0.01201 -0.70030 D28 1.37784 -0.00109 -0.07039 0.00000 -0.07034 1.30750 D29 0.01388 0.00002 -0.01387 0.00000 -0.01383 0.00005 D30 3.14049 -0.00008 -0.00223 0.00000 -0.00219 3.13831 D31 -3.13252 0.00079 -0.00172 0.00000 -0.00167 -3.13419 D32 -0.00590 0.00068 0.00992 0.00000 0.00996 0.00406 D33 -0.00474 -0.00024 -0.00084 0.00000 -0.00082 -0.00556 D34 3.13238 -0.00019 0.00333 0.00000 0.00329 3.13567 D35 -3.13190 -0.00006 -0.01198 0.00000 -0.01191 3.13937 D36 0.00522 -0.00001 -0.00782 0.00000 -0.00780 -0.00258 D37 2.10694 -0.00538 -0.03072 0.00000 -0.03075 2.07619 D38 0.15735 -0.00118 -0.03697 0.00000 -0.03716 0.12019 D39 -0.45133 0.00418 0.08499 0.00000 0.08512 -0.36621 D40 -2.54726 -0.00034 0.00530 0.00000 0.00546 -2.54180 D41 1.82102 -0.00359 -0.01832 0.00000 -0.01811 1.80290 D42 -2.48359 0.00482 0.08633 0.00000 0.08631 -2.39728 D43 1.70366 0.00030 0.00664 0.00000 0.00664 1.71030 D44 -0.21125 -0.00295 -0.01698 0.00000 -0.01692 -0.22817 D45 0.19286 -0.00044 -0.02475 0.00000 -0.02462 0.16824 D46 2.34081 -0.00857 -0.05142 0.00000 -0.05182 2.28898 D47 -2.12186 0.00736 0.12317 0.00000 0.12278 -1.99908 Item Value Threshold Converged? Maximum Force 0.047396 0.000450 NO RMS Force 0.008889 0.000300 NO Maximum Displacement 0.476586 0.001800 NO RMS Displacement 0.088591 0.001200 NO Predicted change in Energy=-3.916624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685533 -1.383334 0.009489 2 6 0 0.542848 -0.693139 -0.005074 3 6 0 0.541483 0.712978 -0.040341 4 6 0 -0.692788 1.397353 -0.075541 5 6 0 -1.898331 0.702984 -0.065050 6 6 0 -1.895815 -0.697096 -0.018864 7 1 0 -0.691494 -2.473160 0.043763 8 1 0 -0.701895 2.486133 -0.104511 9 1 0 -2.841933 1.246373 -0.089526 10 1 0 -2.836066 -1.245262 -0.004890 11 16 0 3.339839 0.703743 -0.453014 12 8 0 3.020708 -0.916704 -0.253099 13 8 0 4.311197 1.167703 0.540845 14 6 0 1.777957 -1.541071 0.047327 15 1 0 1.727818 -2.354533 -0.712605 16 1 0 1.910851 -1.988057 1.056494 17 6 0 1.770769 1.532900 0.008340 18 1 0 1.690745 2.419126 -0.651740 19 1 0 1.901944 1.961751 1.029307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409078 0.000000 3 C 2.429521 1.406560 0.000000 4 C 2.781996 2.429387 1.411748 0.000000 5 C 2.414365 2.812849 2.439960 1.391255 0.000000 6 C 1.391585 2.438705 2.815881 2.416030 1.400844 7 H 1.090381 2.166671 3.417423 3.872351 3.399440 8 H 3.871180 3.415706 2.166607 1.089204 2.147705 9 H 3.402238 3.901997 3.425555 2.154486 1.089153 10 H 2.155009 3.423727 3.904331 3.403240 2.163014 11 S 4.557786 3.158336 2.828636 4.109217 5.252518 12 O 3.744718 2.500257 2.974506 4.379091 5.182249 13 O 5.635374 4.238067 3.841262 5.047033 6.256302 14 C 2.468824 1.499075 2.572410 3.841095 4.308539 15 H 2.699798 2.159857 3.356926 4.510192 4.787139 16 H 2.864109 2.162214 3.220840 4.418308 4.796815 17 C 3.812852 2.542286 1.478441 2.468709 3.762505 18 H 4.532396 3.379650 2.146055 2.656550 4.021295 19 H 4.350248 3.156822 2.134113 2.876086 4.150205 6 7 8 9 10 6 C 0.000000 7 H 2.146791 0.000000 8 H 3.400842 4.961520 0.000000 9 H 2.162685 4.298497 2.473255 0.000000 10 H 1.088464 2.471698 4.299758 2.493079 0.000000 11 S 5.437178 5.156660 4.431026 6.216178 6.491629 12 O 4.926996 4.036226 5.045707 6.251097 5.871232 13 O 6.505209 6.207245 5.223584 7.181282 7.563306 14 C 3.770049 2.639506 4.731923 5.397402 4.623790 15 H 4.044636 2.537564 5.450260 5.851271 4.749777 16 H 4.160970 2.834281 5.309685 5.862069 4.920518 17 C 4.291557 4.702394 2.652443 4.622628 5.379711 18 H 4.793202 5.485731 2.455337 4.715570 5.859878 19 H 4.753010 5.231219 2.887993 4.926248 5.814055 11 12 13 14 15 11 S 0.000000 12 O 1.663628 0.000000 13 O 1.465111 2.576909 0.000000 14 C 2.780109 1.422856 3.741433 0.000000 15 H 3.466850 1.987476 4.544351 1.114329 0.000000 16 H 3.400943 2.023515 3.998297 1.111700 1.815906 17 C 1.833666 2.762473 2.621203 3.074227 3.953952 18 H 2.387790 3.613236 3.139281 4.022369 4.774190 19 H 2.418141 3.343905 2.583332 3.639975 4.657776 16 17 18 19 16 H 0.000000 17 C 3.676329 0.000000 18 H 4.731783 1.107928 0.000000 19 H 3.949912 1.115121 1.754912 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 -2.123018 1.247966 -0.071809 2 6 0 -0.809159 0.738970 -0.057721 3 6 0 -0.611060 -0.652780 -0.010821 4 6 0 -1.735715 -1.504818 0.036247 5 6 0 -3.027543 -0.988418 0.026080 6 6 0 -3.223688 0.397423 -0.031694 7 1 0 -2.283533 2.325601 -0.115064 8 1 0 -1.590285 -2.583600 0.074265 9 1 0 -3.884490 -1.659803 0.059797 10 1 0 -4.232195 0.806665 -0.045469 11 16 0 2.159282 -0.243406 0.387675 12 8 0 1.612916 1.313619 0.175976 13 8 0 3.182805 -0.573857 -0.607188 14 6 0 0.293075 1.752874 -0.123346 15 1 0 0.131029 2.557751 0.630076 16 1 0 0.357422 2.205183 -1.136831 17 6 0 0.721843 -1.290624 -0.058905 18 1 0 0.770764 -2.173336 0.608875 19 1 0 0.908593 -1.705625 -1.076939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3794839 0.6701081 0.5394004 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6534771470 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000092 0.000804 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000300 -0.000795 -0.006668 Ang= 0.77 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) = -0.700885426584E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604703 -0.000284851 -0.000855554 2 6 -0.001555609 0.004964806 0.000345690 3 6 -0.001487909 -0.005990805 0.000596961 4 6 0.000328466 -0.000017896 -0.000667484 5 6 -0.000253523 -0.000089606 -0.000134144 6 6 -0.000296852 0.000122486 -0.000092367 7 1 0.000270738 -0.000045435 0.000032526 8 1 0.000156320 0.000106458 0.000059290 9 1 -0.000055321 -0.000098887 0.000029861 10 1 -0.000078979 0.000086205 0.000025491 11 16 0.001477561 0.003315150 0.000284963 12 8 -0.001071644 -0.003744417 -0.004120560 13 8 -0.004768949 -0.002362975 -0.000970297 14 6 0.002088448 0.003224668 0.002989870 15 1 0.000786233 -0.000487044 0.000540831 16 1 -0.000079832 0.000523289 0.000475357 17 6 0.005151313 0.000728027 0.001551546 18 1 -0.000340507 0.000592673 -0.000436409 19 1 -0.000874657 -0.000541846 0.000344428 ------------------------------------------------------------------- Cartesian Forces: Max 0.005990805 RMS 0.001868761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004710035 RMS 0.001041988 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 ITU= 0 0 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00300 0.00463 0.01066 0.01179 Eigenvalues --- 0.01663 0.02124 0.02271 0.02288 0.02645 Eigenvalues --- 0.03005 0.03382 0.04006 0.04360 0.05208 Eigenvalues --- 0.06213 0.08236 0.09396 0.10539 0.10943 Eigenvalues --- 0.10983 0.11141 0.11261 0.13325 0.14287 Eigenvalues --- 0.14381 0.14660 0.15854 0.17130 0.18123 Eigenvalues --- 0.19181 0.21941 0.26305 0.26461 0.27564 Eigenvalues --- 0.27587 0.27994 0.28235 0.28875 0.30730 Eigenvalues --- 0.34060 0.38253 0.38786 0.39938 0.47471 Eigenvalues --- 0.66503 0.67146 0.73083 0.88392 1.44550 Eigenvalues --- 3.08262 RFO step: Lambda=-2.76099869D-03 EMin= 3.99462547D-05 Quartic linear search produced a step of -0.00290. Iteration 1 RMS(Cart)= 0.07901130 RMS(Int)= 0.02914109 Iteration 2 RMS(Cart)= 0.02415301 RMS(Int)= 0.00340416 Iteration 3 RMS(Cart)= 0.00084566 RMS(Int)= 0.00333876 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00333876 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00333876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66277 -0.00032 0.00000 -0.01562 -0.01615 2.64663 R2 2.62971 0.00028 0.00001 0.00407 0.00435 2.63406 R3 2.06052 0.00004 -0.00001 -0.00084 -0.00084 2.05968 R4 2.65801 -0.00471 0.00000 -0.01094 -0.01200 2.64601 R5 2.83284 0.00067 -0.00003 0.01056 0.00847 2.84131 R6 2.66782 -0.00003 0.00000 -0.01362 -0.01386 2.65396 R7 2.79385 0.00190 -0.00001 0.01299 0.01462 2.80847 R8 2.62909 0.00029 0.00000 0.00433 0.00487 2.63396 R9 2.05830 0.00010 0.00000 0.00074 0.00074 2.05904 R10 2.64721 -0.00023 0.00001 -0.00508 -0.00427 2.64294 R11 2.05820 0.00000 0.00000 -0.00049 -0.00049 2.05771 R12 2.05690 0.00003 0.00000 -0.00012 -0.00012 2.05677 R13 3.14380 0.00032 0.00003 -0.01374 -0.01403 3.12977 R14 2.76866 -0.00457 0.00000 -0.01692 -0.01692 2.75173 R15 3.46513 -0.00191 -0.00002 0.01100 0.01395 3.47908 R16 2.68881 -0.00234 -0.00003 -0.00626 -0.00908 2.67973 R17 2.10578 -0.00005 -0.00001 0.00641 0.00640 2.11218 R18 2.10081 0.00021 0.00000 0.00909 0.00909 2.10990 R19 2.09368 0.00076 0.00000 0.00515 0.00515 2.09883 R20 2.10727 0.00000 -0.00002 0.00592 0.00590 2.11317 A1 2.11347 -0.00012 -0.00003 -0.00629 -0.00769 2.10578 A2 2.08824 -0.00022 0.00002 0.00153 0.00223 2.09047 A3 2.08147 0.00034 0.00001 0.00477 0.00546 2.08693 A4 2.08183 0.00079 0.00003 0.01200 0.01363 2.09546 A5 2.02733 -0.00072 -0.00003 0.00587 0.01124 2.03857 A6 2.17382 -0.00007 0.00000 -0.01757 -0.02468 2.14914 A7 2.07841 0.00036 0.00000 -0.00400 -0.00443 2.07398 A8 2.15649 -0.00020 0.00000 -0.00773 -0.01037 2.14612 A9 2.04758 -0.00016 0.00000 0.01211 0.01520 2.06278 A10 2.11232 -0.00004 -0.00002 0.00014 -0.00064 2.11168 A11 2.08582 -0.00014 0.00002 -0.00076 -0.00037 2.08545 A12 2.08502 0.00018 0.00000 0.00058 0.00097 2.08599 A13 2.09153 -0.00045 0.00001 -0.00027 0.00002 2.09155 A14 2.09618 0.00034 -0.00002 0.00102 0.00086 2.09704 A15 2.09548 0.00011 0.00000 -0.00075 -0.00088 2.09459 A16 2.08875 -0.00054 0.00001 -0.00202 -0.00203 2.08672 A17 2.09749 0.00038 -0.00001 0.00221 0.00220 2.09969 A18 2.09695 0.00015 0.00001 -0.00018 -0.00018 2.09677 A19 1.93277 -0.00158 0.00000 0.07335 0.07366 2.00642 A20 1.81942 0.00097 -0.00001 -0.03437 -0.04238 1.77704 A21 1.82705 -0.00229 0.00000 0.04098 0.04278 1.86982 A22 2.23997 -0.00221 0.00000 0.04355 0.02282 2.26279 A23 2.05334 0.00156 0.00001 -0.04284 -0.05444 1.99890 A24 1.93051 0.00018 -0.00005 0.00894 0.01036 1.94087 A25 1.93655 -0.00038 -0.00004 -0.00608 -0.00231 1.93424 A26 1.78814 -0.00157 0.00007 -0.00705 0.00020 1.78835 A27 1.83765 0.00010 -0.00001 0.04790 0.04784 1.88548 A28 1.90808 -0.00003 0.00003 0.00209 0.00130 1.90938 A29 2.04029 -0.00062 0.00001 0.00468 -0.00005 2.04024 A30 1.94329 0.00021 0.00001 -0.00502 -0.00514 1.93815 A31 1.91903 -0.00087 -0.00004 0.01066 0.01338 1.93241 A32 1.84794 -0.00013 0.00001 -0.00402 -0.00240 1.84554 A33 1.87926 0.00137 0.00001 -0.00794 -0.00659 1.87267 A34 1.81971 0.00018 0.00000 0.00066 0.00018 1.81989 D1 0.00708 0.00004 0.00000 0.02359 0.02208 0.02916 D2 3.12759 0.00011 -0.00001 0.03866 0.03794 -3.11766 D3 -3.13425 0.00001 0.00000 0.02108 0.02042 -3.11384 D4 -0.01374 0.00008 -0.00001 0.03615 0.03627 0.02253 D5 0.00198 -0.00003 0.00000 0.00622 0.00678 0.00876 D6 -3.13925 0.00000 0.00000 0.00152 0.00211 -3.13713 D7 -3.13987 0.00000 0.00000 0.00872 0.00844 -3.13143 D8 0.00208 0.00003 0.00000 0.00403 0.00378 0.00586 D9 -0.01238 0.00001 -0.00001 -0.04296 -0.04152 -0.05390 D10 3.08761 -0.00010 -0.00001 -0.03142 -0.02746 3.06015 D11 -3.13100 -0.00007 0.00001 -0.05972 -0.05893 3.09326 D12 -0.03101 -0.00017 0.00000 -0.04818 -0.04487 -0.07587 D13 2.91056 -0.00142 0.00003 -0.21382 -0.20696 2.70360 D14 0.86504 -0.00057 -0.00003 -0.18182 -0.17840 0.68664 D15 -1.25569 -0.00040 -0.00001 -0.18644 -0.18556 -1.44125 D16 -0.25336 -0.00133 0.00002 -0.19744 -0.19003 -0.44340 D17 -2.29888 -0.00048 -0.00004 -0.16544 -0.16148 -2.46035 D18 1.86358 -0.00031 -0.00002 -0.17006 -0.16864 1.69494 D19 0.00898 -0.00006 0.00001 0.03375 0.03308 0.04206 D20 -3.13996 -0.00006 0.00000 0.02777 0.02794 -3.11202 D21 -3.09359 0.00004 0.00001 0.02337 0.02028 -3.07332 D22 0.04065 0.00004 0.00001 0.01739 0.01514 0.05579 D23 0.35562 0.00103 -0.00002 0.12430 0.12344 0.47906 D24 2.48222 0.00055 0.00000 0.11823 0.11585 2.59807 D25 -1.79317 0.00037 -0.00002 0.12252 0.12110 -1.67207 D26 -2.82689 0.00094 -0.00003 0.13530 0.13698 -2.68991 D27 -0.70030 0.00046 0.00000 0.12924 0.12939 -0.57090 D28 1.30750 0.00028 -0.00002 0.13352 0.13464 1.44214 D29 0.00005 0.00006 0.00000 -0.00414 -0.00476 -0.00471 D30 3.13831 0.00001 0.00000 -0.00368 -0.00347 3.13483 D31 -3.13419 0.00007 0.00000 0.00184 0.00038 -3.13381 D32 0.00406 0.00001 0.00000 0.00230 0.00167 0.00573 D33 -0.00556 -0.00001 0.00000 -0.01597 -0.01535 -0.02091 D34 3.13567 -0.00004 0.00000 -0.01128 -0.01070 3.12498 D35 3.13937 0.00005 0.00000 -0.01644 -0.01664 3.12273 D36 -0.00258 0.00002 0.00000 -0.01174 -0.01198 -0.01456 D37 2.07619 -0.00292 -0.00001 -0.23211 -0.23377 1.84242 D38 0.12019 -0.00011 -0.00001 -0.29307 -0.29234 -0.17215 D39 -0.36621 -0.00096 0.00003 0.02872 0.02470 -0.34151 D40 -2.54180 -0.00069 0.00000 0.03535 0.03344 -2.50837 D41 1.80290 -0.00143 -0.00001 0.03981 0.03710 1.84000 D42 -2.39728 0.00134 0.00003 -0.05550 -0.05676 -2.45405 D43 1.71030 0.00160 0.00000 -0.04887 -0.04803 1.66228 D44 -0.22817 0.00087 -0.00001 -0.04441 -0.04436 -0.27254 D45 0.16824 0.00130 -0.00001 0.39069 0.39121 0.55946 D46 2.28898 0.00126 -0.00002 0.37189 0.37416 2.66315 D47 -1.99908 0.00064 0.00004 0.38889 0.39399 -1.60509 Item Value Threshold Converged? Maximum Force 0.004710 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.433487 0.001800 NO RMS Displacement 0.094732 0.001200 NO Predicted change in Energy=-2.648811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690769 -1.386494 0.021309 2 6 0 0.523737 -0.689020 0.022453 3 6 0 0.528660 0.710868 -0.007105 4 6 0 -0.696532 1.390518 -0.103833 5 6 0 -1.904044 0.694501 -0.119643 6 6 0 -1.903274 -0.702039 -0.044024 7 1 0 -0.689687 -2.475313 0.070627 8 1 0 -0.703495 2.478858 -0.155648 9 1 0 -2.846409 1.235672 -0.188731 10 1 0 -2.843899 -1.249599 -0.040371 11 16 0 3.326507 0.729877 -0.502549 12 8 0 2.922043 -0.876055 -0.482490 13 8 0 4.382981 1.109084 0.425057 14 6 0 1.779647 -1.514665 0.063386 15 1 0 1.684785 -2.426824 -0.575563 16 1 0 2.020858 -1.818659 1.110288 17 6 0 1.772859 1.517438 0.093596 18 1 0 1.679463 2.467392 -0.474222 19 1 0 1.948873 1.843151 1.148773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400534 0.000000 3 C 2.426261 1.400208 0.000000 4 C 2.779836 2.414432 1.404413 0.000000 5 C 2.412975 2.797935 2.435360 1.393834 0.000000 6 C 1.393886 2.427956 2.812823 2.416319 1.398586 7 H 1.089935 2.159991 3.412061 3.869771 3.399792 8 H 3.869421 3.401950 2.160106 1.089595 2.150940 9 H 3.400979 3.886762 3.420452 2.157117 1.088894 10 H 2.158360 3.414552 3.901114 3.403737 2.160819 11 S 4.570772 3.185030 2.841439 4.096372 5.244667 12 O 3.683309 2.458012 2.910773 4.286586 5.088164 13 O 5.668673 4.276568 3.898863 5.114722 6.324180 14 C 2.474097 1.503555 2.554004 3.820931 4.299244 15 H 2.661165 2.173849 3.391885 4.523859 4.778099 16 H 2.953906 2.168143 3.142249 4.376885 4.820121 17 C 3.808872 2.536498 1.486179 2.480520 3.773898 18 H 4.551482 3.397841 2.151261 2.634805 4.013774 19 H 4.320820 3.116327 2.152934 2.961768 4.215832 6 7 8 9 10 6 C 0.000000 7 H 2.151845 0.000000 8 H 3.401475 4.959354 0.000000 9 H 2.159900 4.300014 2.477637 0.000000 10 H 1.088398 2.480993 4.300698 2.489696 0.000000 11 S 5.441621 5.170260 4.406835 6.201548 6.496603 12 O 4.848321 3.988503 4.950433 6.149855 5.794919 13 O 6.558750 6.221373 5.299597 7.256503 7.616285 14 C 3.773037 2.649624 4.707674 5.387793 4.632301 15 H 4.016415 2.461306 5.472287 5.839112 4.709700 16 H 4.240058 2.976431 5.243410 5.891238 5.031274 17 C 4.296390 4.691132 2.668104 4.636457 5.384134 18 H 4.802746 5.508181 2.404185 4.699165 5.870694 19 H 4.768625 5.174314 3.023358 5.015244 5.826648 11 12 13 14 15 11 S 0.000000 12 O 1.656204 0.000000 13 O 1.456155 2.626549 0.000000 14 C 2.784067 1.418052 3.713787 0.000000 15 H 3.558840 1.986040 4.558964 1.117716 0.000000 16 H 3.286487 2.058537 3.823721 1.116511 1.823431 17 C 1.841050 2.716856 2.662584 3.032261 4.001592 18 H 2.394268 3.566891 3.156377 4.019433 4.895268 19 H 2.421594 3.316950 2.643388 3.532935 4.612566 16 17 18 19 16 H 0.000000 17 C 3.496385 0.000000 18 H 4.582298 1.110654 0.000000 19 H 3.662720 1.118244 1.759651 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 -2.128198 1.243945 -0.102639 2 6 0 -0.825097 0.730829 -0.114250 3 6 0 -0.615599 -0.652710 -0.064129 4 6 0 -1.726989 -1.501761 0.063544 5 6 0 -3.022743 -0.988819 0.089719 6 6 0 -3.226801 0.391451 -0.006499 7 1 0 -2.286675 2.320313 -0.168028 8 1 0 -1.574364 -2.578470 0.131523 9 1 0 -3.874969 -1.660177 0.182882 10 1 0 -4.237185 0.796070 -0.002152 11 16 0 2.162102 -0.255658 0.383647 12 8 0 1.527465 1.273685 0.346811 13 8 0 3.248781 -0.492789 -0.556185 14 6 0 0.296208 1.729725 -0.188822 15 1 0 0.078750 2.629134 0.438127 16 1 0 0.475019 2.047667 -1.244064 17 6 0 0.731318 -1.271120 -0.174170 18 1 0 0.785875 -2.214706 0.409116 19 1 0 0.937366 -1.585716 -1.227281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238533 0.6657998 0.5405819 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9249197588 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003665 0.001624 -0.002879 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) = -0.722699567972E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-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 -0.004800245 -0.002153725 -0.000894034 2 6 0.005576134 -0.003836184 0.000430929 3 6 0.007233500 0.001807273 -0.000564546 4 6 -0.003559641 0.004030782 0.000234168 5 6 -0.000127768 0.000895993 -0.000331192 6 6 -0.000860584 -0.000971586 0.000068607 7 1 -0.000292766 -0.000223614 -0.000218990 8 1 -0.000402339 0.000075287 0.000170114 9 1 0.000042731 0.000213875 0.000071597 10 1 0.000091772 -0.000118358 -0.000011832 11 16 -0.005358483 0.000252721 -0.007759750 12 8 0.004021341 -0.005422341 -0.006074694 13 8 -0.004877304 -0.001374941 0.004982896 14 6 -0.000768006 0.003108302 0.008341797 15 1 0.001869599 0.001938441 0.001656357 16 1 0.000223801 0.001384636 -0.003186927 17 6 0.004914865 0.002871006 0.004495900 18 1 0.000033548 -0.000821614 0.000615702 19 1 -0.002960155 -0.001655953 -0.002026103 ------------------------------------------------------------------- Cartesian Forces: Max 0.008341797 RMS 0.003122185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008624239 RMS 0.002201654 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.18D-03 DEPred=-2.65D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 2.4000D+00 2.8919D+00 Trust test= 8.24D-01 RLast= 9.64D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00150 0.00324 0.00989 0.01175 Eigenvalues --- 0.01620 0.01868 0.02270 0.02287 0.02646 Eigenvalues --- 0.02998 0.03246 0.03983 0.04363 0.05086 Eigenvalues --- 0.05824 0.07843 0.09419 0.10562 0.10887 Eigenvalues --- 0.10948 0.11136 0.11261 0.13272 0.13740 Eigenvalues --- 0.14377 0.14612 0.15421 0.15667 0.17848 Eigenvalues --- 0.19646 0.21706 0.26285 0.26446 0.27459 Eigenvalues --- 0.27577 0.27995 0.28330 0.28779 0.30718 Eigenvalues --- 0.34100 0.38352 0.38696 0.39991 0.42827 Eigenvalues --- 0.65692 0.66914 0.72019 0.79039 0.93719 Eigenvalues --- 3.22772 RFO step: Lambda=-1.70608269D-03 EMin= 1.21685168D-03 Quartic linear search produced a step of 0.35637. Iteration 1 RMS(Cart)= 0.10892283 RMS(Int)= 0.00642125 Iteration 2 RMS(Cart)= 0.00836256 RMS(Int)= 0.00210056 Iteration 3 RMS(Cart)= 0.00003444 RMS(Int)= 0.00210042 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00210042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64663 0.00591 -0.00575 0.00092 -0.00520 2.64143 R2 2.63406 0.00115 0.00155 -0.00486 -0.00289 2.63117 R3 2.05968 0.00021 -0.00030 -0.00114 -0.00144 2.05824 R4 2.64601 0.00391 -0.00428 -0.03156 -0.03712 2.60889 R5 2.84131 0.00024 0.00302 0.00817 0.01059 2.85190 R6 2.65396 0.00503 -0.00494 0.00032 -0.00503 2.64893 R7 2.80847 -0.00407 0.00521 0.00081 0.00598 2.81445 R8 2.63396 0.00042 0.00174 -0.00508 -0.00299 2.63097 R9 2.05904 0.00007 0.00026 0.00100 0.00127 2.06030 R10 2.64294 0.00194 -0.00152 0.00941 0.00866 2.65160 R11 2.05771 0.00006 -0.00017 -0.00059 -0.00077 2.05694 R12 2.05677 -0.00002 -0.00004 -0.00007 -0.00011 2.05666 R13 3.12977 -0.00057 -0.00500 0.06731 0.06268 3.19246 R14 2.75173 -0.00072 -0.00603 -0.00434 -0.01037 2.74136 R15 3.47908 -0.00363 0.00497 -0.00800 -0.00194 3.47714 R16 2.67973 0.00007 -0.00324 -0.00340 -0.00733 2.67240 R17 2.11218 -0.00269 0.00228 0.00462 0.00690 2.11907 R18 2.10990 -0.00332 0.00324 0.00599 0.00923 2.11913 R19 2.09883 -0.00102 0.00184 0.00445 0.00628 2.10512 R20 2.11317 -0.00286 0.00210 -0.00017 0.00193 2.11511 A1 2.10578 0.00020 -0.00274 -0.00882 -0.01254 2.09324 A2 2.09047 0.00021 0.00079 -0.00528 -0.00400 2.08648 A3 2.08693 -0.00041 0.00194 0.01410 0.01653 2.10346 A4 2.09546 -0.00200 0.00486 0.01305 0.01870 2.11416 A5 2.03857 0.00238 0.00401 -0.00522 0.00316 2.04172 A6 2.14914 -0.00038 -0.00879 -0.00760 -0.02296 2.12619 A7 2.07398 0.00077 -0.00158 0.00139 0.00056 2.07454 A8 2.14612 -0.00029 -0.00370 -0.00864 -0.01763 2.12849 A9 2.06278 -0.00050 0.00542 0.00785 0.01737 2.08015 A10 2.11168 -0.00060 -0.00023 -0.00357 -0.00487 2.10681 A11 2.08545 0.00070 -0.00013 -0.00407 -0.00368 2.08176 A12 2.08599 -0.00011 0.00035 0.00759 0.00847 2.09446 A13 2.09155 0.00077 0.00001 0.00018 0.00030 2.09185 A14 2.09704 -0.00059 0.00031 0.00595 0.00620 2.10324 A15 2.09459 -0.00017 -0.00031 -0.00614 -0.00652 2.08807 A16 2.08672 0.00087 -0.00072 -0.00149 -0.00204 2.08468 A17 2.09969 -0.00059 0.00078 0.00711 0.00781 2.10749 A18 2.09677 -0.00028 -0.00006 -0.00562 -0.00577 2.09100 A19 2.00642 -0.00351 0.02625 -0.02329 0.00435 2.01077 A20 1.77704 0.00668 -0.01510 -0.00280 -0.02468 1.75236 A21 1.86982 -0.00862 0.01524 -0.03749 -0.02115 1.84867 A22 2.26279 -0.00768 0.00813 -0.03845 -0.04133 2.22146 A23 1.99890 0.00261 -0.01940 0.01114 -0.01536 1.98354 A24 1.94087 0.00081 0.00369 0.00947 0.01485 1.95572 A25 1.93424 0.00007 -0.00082 -0.00615 -0.00532 1.92892 A26 1.78835 -0.00340 0.00007 -0.01230 -0.00862 1.77973 A27 1.88548 -0.00026 0.01705 0.01058 0.02852 1.91401 A28 1.90938 -0.00014 0.00046 -0.01397 -0.01398 1.89540 A29 2.04024 -0.00242 -0.00002 -0.02009 -0.02610 2.01413 A30 1.93815 0.00116 -0.00183 -0.00862 -0.00898 1.92918 A31 1.93241 -0.00195 0.00477 -0.00119 0.00522 1.93763 A32 1.84554 0.00039 -0.00085 -0.00425 -0.00353 1.84201 A33 1.87267 0.00314 -0.00235 0.02582 0.02522 1.89789 A34 1.81989 0.00009 0.00006 0.01265 0.01213 1.83201 D1 0.02916 0.00008 0.00787 -0.00766 -0.00066 0.02850 D2 -3.11766 -0.00006 0.01352 0.04056 0.05441 -3.06325 D3 -3.11384 -0.00009 0.00728 -0.01141 -0.00467 -3.11850 D4 0.02253 -0.00024 0.01293 0.03682 0.05040 0.07293 D5 0.00876 -0.00019 0.00242 -0.00323 -0.00043 0.00833 D6 -3.13713 -0.00010 0.00075 -0.00309 -0.00206 -3.13919 D7 -3.13143 -0.00001 0.00301 0.00052 0.00364 -3.12779 D8 0.00586 0.00008 0.00135 0.00066 0.00201 0.00787 D9 -0.05390 0.00016 -0.01480 0.01621 0.00211 -0.05179 D10 3.06015 -0.00078 -0.00979 0.04229 0.03382 3.09397 D11 3.09326 0.00031 -0.02100 -0.03521 -0.05574 3.03752 D12 -0.07587 -0.00063 -0.01599 -0.00913 -0.02403 -0.09990 D13 2.70360 -0.00271 -0.07375 -0.12449 -0.19522 2.50838 D14 0.68664 -0.00062 -0.06358 -0.12257 -0.18438 0.50226 D15 -1.44125 -0.00106 -0.06613 -0.10701 -0.17303 -1.61428 D16 -0.44340 -0.00286 -0.06772 -0.07458 -0.13960 -0.58300 D17 -2.46035 -0.00078 -0.05754 -0.07265 -0.12877 -2.58912 D18 1.69494 -0.00122 -0.06010 -0.05710 -0.11741 1.57753 D19 0.04206 -0.00029 0.01179 -0.01456 -0.00298 0.03908 D20 -3.11202 -0.00038 0.00996 -0.01904 -0.00897 -3.12100 D21 -3.07332 0.00060 0.00723 -0.03914 -0.03325 -3.10657 D22 0.05579 0.00051 0.00540 -0.04362 -0.03924 0.01655 D23 0.47906 0.00115 0.04399 0.13392 0.17691 0.65597 D24 2.59807 0.00079 0.04129 0.10573 0.14602 2.74409 D25 -1.67207 0.00042 0.04316 0.11537 0.15864 -1.51343 D26 -2.68991 0.00023 0.04881 0.15976 0.20847 -2.48145 D27 -0.57090 -0.00012 0.04611 0.13157 0.17757 -0.39333 D28 1.44214 -0.00050 0.04798 0.14120 0.19020 1.63234 D29 -0.00471 0.00026 -0.00170 0.00362 0.00156 -0.00315 D30 3.13483 0.00004 -0.00124 -0.00220 -0.00342 3.13142 D31 -3.13381 0.00034 0.00014 0.00818 0.00768 -3.12613 D32 0.00573 0.00013 0.00059 0.00236 0.00271 0.00844 D33 -0.02091 -0.00001 -0.00547 0.00551 0.00030 -0.02061 D34 3.12498 -0.00010 -0.00381 0.00534 0.00188 3.12686 D35 3.12273 0.00020 -0.00593 0.01131 0.00521 3.12795 D36 -0.01456 0.00012 -0.00427 0.01113 0.00679 -0.00777 D37 1.84242 -0.00676 -0.08331 0.05781 -0.02609 1.81633 D38 -0.17215 0.00100 -0.10418 0.11478 0.01197 -0.16018 D39 -0.34151 -0.00149 0.00880 -0.16021 -0.15089 -0.49240 D40 -2.50837 -0.00167 0.01192 -0.13171 -0.11942 -2.62779 D41 1.84000 -0.00326 0.01322 -0.15496 -0.14239 1.69761 D42 -2.45405 0.00295 -0.02023 -0.11639 -0.13584 -2.58988 D43 1.66228 0.00277 -0.01711 -0.08789 -0.10436 1.55791 D44 -0.27254 0.00118 -0.01581 -0.11114 -0.12734 -0.39987 D45 0.55946 0.00070 0.13941 -0.00998 0.12815 0.68760 D46 2.66315 0.00082 0.13334 -0.00070 0.13261 2.79575 D47 -1.60509 -0.00102 0.14040 -0.01792 0.12409 -1.48100 Item Value Threshold Converged? Maximum Force 0.008624 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.515688 0.001800 NO RMS Displacement 0.109864 0.001200 NO Predicted change in Energy=-1.520860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695873 -1.387486 0.022452 2 6 0 0.504916 -0.675018 0.087992 3 6 0 0.518486 0.705168 0.058603 4 6 0 -0.693708 1.390488 -0.102116 5 6 0 -1.897682 0.696117 -0.183735 6 6 0 -1.902411 -0.705030 -0.108582 7 1 0 -0.678100 -2.475497 0.069477 8 1 0 -0.688578 2.479868 -0.145713 9 1 0 -2.837986 1.232156 -0.299050 10 1 0 -2.845292 -1.246281 -0.158637 11 16 0 3.248721 0.751631 -0.647469 12 8 0 2.848188 -0.888394 -0.585178 13 8 0 4.395658 1.138345 0.152166 14 6 0 1.779207 -1.482725 0.124708 15 1 0 1.669244 -2.466849 -0.401474 16 1 0 2.091335 -1.676552 1.184205 17 6 0 1.781485 1.483906 0.187207 18 1 0 1.661595 2.498839 -0.256063 19 1 0 2.033099 1.666003 1.262515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397784 0.000000 3 C 2.419746 1.380565 0.000000 4 C 2.780766 2.395653 1.401752 0.000000 5 C 2.414178 2.779626 2.428307 1.392252 0.000000 6 C 1.392354 2.415526 2.806662 2.419131 1.403169 7 H 1.089172 2.154435 3.398317 3.869822 3.407437 8 H 3.871015 3.381176 2.155994 1.090265 2.155260 9 H 3.399196 3.868088 3.416363 2.159115 1.088488 10 H 2.161650 3.407500 3.894913 3.403683 2.161366 11 S 4.537007 3.178789 2.820439 4.030917 5.167552 12 O 3.630244 2.447368 2.895065 4.239301 5.019473 13 O 5.685097 4.293050 3.902417 5.101949 6.317794 14 C 2.479022 1.509158 2.525998 3.797646 4.285091 15 H 2.634106 2.192235 3.405526 4.533454 4.772287 16 H 3.033441 2.172897 3.068131 4.337952 4.838706 17 C 3.795964 2.510066 1.489342 2.493796 3.780804 18 H 4.553982 3.395534 2.150110 2.607604 3.990425 19 H 4.278883 3.032363 2.160246 3.061634 4.299227 6 7 8 9 10 6 C 0.000000 7 H 2.159907 0.000000 8 H 3.408569 4.960046 0.000000 9 H 2.159691 4.306693 2.490031 0.000000 10 H 1.088339 2.501945 4.305319 2.482422 0.000000 11 S 5.380188 5.133058 4.329074 6.115578 6.431765 12 O 4.777966 3.922012 4.903777 6.075456 5.720641 13 O 6.567472 6.229744 5.266675 7.248310 7.629836 14 C 3.770086 2.650850 4.676028 5.372953 4.639200 15 H 3.993308 2.394137 5.485868 5.831659 4.682925 16 H 4.308732 3.090422 5.174208 5.912600 5.134067 17 C 4.295349 4.662649 2.684024 4.651810 5.383363 18 H 4.794650 5.506739 2.352839 4.674673 5.860670 19 H 4.794783 5.091754 3.170648 5.133632 5.856600 11 12 13 14 15 11 S 0.000000 12 O 1.689375 0.000000 13 O 1.450665 2.654432 0.000000 14 C 2.783537 1.414174 3.703590 0.000000 15 H 3.593589 1.978681 4.553820 1.121365 0.000000 16 H 3.254327 2.079600 3.781356 1.121395 1.821293 17 C 1.840025 2.713345 2.637146 2.967291 3.995950 18 H 2.392677 3.604118 3.081022 4.001459 4.967823 19 H 2.441690 3.256268 2.663266 3.357612 4.470092 16 17 18 19 16 H 0.000000 17 C 3.328440 0.000000 18 H 4.437673 1.113980 0.000000 19 H 3.343979 1.119266 1.771358 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 -2.128361 1.236250 -0.087903 2 6 0 -0.835751 0.715994 -0.198777 3 6 0 -0.609179 -0.645490 -0.167364 4 6 0 -1.694663 -1.507430 0.041666 5 6 0 -2.987023 -1.005419 0.168765 6 6 0 -3.209832 0.377776 0.091240 7 1 0 -2.279768 2.313700 -0.137611 8 1 0 -1.520561 -2.582746 0.087062 9 1 0 -3.828713 -1.678483 0.321570 10 1 0 -4.222072 0.768304 0.176927 11 16 0 2.120705 -0.266921 0.432050 12 8 0 1.470873 1.291679 0.382330 13 8 0 3.282086 -0.479293 -0.410874 14 6 0 0.296975 1.709366 -0.286541 15 1 0 0.057272 2.669043 0.241684 16 1 0 0.534965 1.940505 -1.357738 17 6 0 0.752633 -1.222177 -0.343551 18 1 0 0.807102 -2.239989 0.105939 19 1 0 0.988025 -1.371906 -1.427491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4228911 0.6724751 0.5479130 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 339.4977816053 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002198 0.001697 -0.002938 Ang= -0.46 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) = -0.732316263388E-01 A.U. after 18 cycles NFock= 17 Conv=0.25D-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 -0.009069473 -0.003036381 -0.000610029 2 6 0.013755735 -0.023444169 -0.002657294 3 6 0.011904328 0.017344639 -0.001636404 4 6 -0.007330975 0.007850539 0.000980144 5 6 -0.000634415 -0.000859705 0.000471038 6 6 -0.001526182 0.000417332 0.000285861 7 1 -0.001439938 -0.000409214 -0.000314119 8 1 -0.001158278 -0.000203630 -0.000329937 9 1 0.000214951 0.000603184 -0.000245885 10 1 0.000414628 -0.000410957 0.000013507 11 16 -0.013785575 -0.008573967 -0.006029241 12 8 0.007612150 0.004082106 -0.005763794 13 8 0.001696644 -0.001471732 0.006955138 14 6 -0.001377907 -0.000094015 0.012078888 15 1 0.000905276 0.003979172 0.002095222 16 1 0.000328670 0.002229173 -0.006087462 17 6 0.001117083 0.005056163 0.002287331 18 1 0.000840808 -0.001409035 0.002546400 19 1 -0.002467531 -0.001649503 -0.004039365 ------------------------------------------------------------------- Cartesian Forces: Max 0.023444169 RMS 0.006136457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020866128 RMS 0.003624352 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -9.62D-04 DEPred=-1.52D-03 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 7.22D-01 DXNew= 4.0363D+00 2.1661D+00 Trust test= 6.32D-01 RLast= 7.22D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00268 0.00333 0.01054 0.01179 Eigenvalues --- 0.01660 0.02053 0.02269 0.02288 0.02647 Eigenvalues --- 0.03000 0.03445 0.03987 0.04345 0.05299 Eigenvalues --- 0.05849 0.08437 0.09458 0.10533 0.10945 Eigenvalues --- 0.11117 0.11244 0.11632 0.13097 0.13363 Eigenvalues --- 0.14372 0.14593 0.15250 0.16066 0.17867 Eigenvalues --- 0.20520 0.22175 0.26273 0.26436 0.27486 Eigenvalues --- 0.27555 0.27993 0.28208 0.28764 0.30642 Eigenvalues --- 0.33154 0.38042 0.38667 0.39741 0.51055 Eigenvalues --- 0.62870 0.66681 0.68499 0.74853 0.89636 Eigenvalues --- 3.02361 RFO step: Lambda=-2.28311212D-03 EMin= 7.99514086D-04 Quartic linear search produced a step of -0.11387. Iteration 1 RMS(Cart)= 0.05470281 RMS(Int)= 0.00281520 Iteration 2 RMS(Cart)= 0.00328831 RMS(Int)= 0.00064817 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00064812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64143 0.01100 0.00059 -0.01722 -0.01675 2.62467 R2 2.63117 0.00226 0.00033 0.00920 0.00960 2.64077 R3 2.05824 0.00037 0.00016 -0.00088 -0.00071 2.05752 R4 2.60889 0.02087 0.00423 0.03234 0.03631 2.64520 R5 2.85190 -0.00154 -0.00121 0.00686 0.00508 2.85697 R6 2.64893 0.00989 0.00057 -0.01395 -0.01344 2.63549 R7 2.81445 -0.00563 -0.00068 0.01181 0.01159 2.82604 R8 2.63097 0.00121 0.00034 0.00889 0.00936 2.64033 R9 2.06030 -0.00020 -0.00014 -0.00077 -0.00092 2.05939 R10 2.65160 0.00209 -0.00099 -0.01947 -0.02026 2.63134 R11 2.05694 0.00014 0.00009 0.00080 0.00088 2.05783 R12 2.05666 -0.00016 0.00001 0.00062 0.00063 2.05730 R13 3.19246 -0.00777 -0.00714 -0.00128 -0.00853 3.18393 R14 2.74136 0.00478 0.00118 -0.00102 0.00016 2.74152 R15 3.47714 -0.00292 0.00022 0.00523 0.00629 3.48343 R16 2.67240 0.00233 0.00083 0.01000 0.01005 2.68245 R17 2.11907 -0.00456 -0.00079 -0.00415 -0.00493 2.11414 R18 2.11913 -0.00605 -0.00105 0.00804 0.00699 2.12612 R19 2.10512 -0.00239 -0.00072 0.00111 0.00039 2.10551 R20 2.11511 -0.00470 -0.00022 -0.00002 -0.00024 2.11487 A1 2.09324 0.00082 0.00143 -0.00161 -0.00051 2.09273 A2 2.08648 0.00110 0.00045 0.00541 0.00603 2.09251 A3 2.10346 -0.00192 -0.00188 -0.00379 -0.00551 2.09795 A4 2.11416 -0.00602 -0.00213 -0.00112 -0.00287 2.11129 A5 2.04172 0.00714 -0.00036 0.02373 0.02473 2.06645 A6 2.12619 -0.00109 0.00261 -0.02197 -0.02114 2.10505 A7 2.07454 0.00013 -0.00006 -0.00343 -0.00356 2.07098 A8 2.12849 -0.00189 0.00201 -0.01303 -0.01164 2.11684 A9 2.08015 0.00176 -0.00198 0.01644 0.01519 2.09534 A10 2.10681 -0.00113 0.00055 -0.00157 -0.00120 2.10561 A11 2.08176 0.00179 0.00042 0.00587 0.00638 2.08814 A12 2.09446 -0.00067 -0.00097 -0.00433 -0.00520 2.08927 A13 2.09185 0.00280 -0.00003 0.00390 0.00392 2.09577 A14 2.10324 -0.00205 -0.00071 -0.00801 -0.00877 2.09447 A15 2.08807 -0.00075 0.00074 0.00417 0.00486 2.09293 A16 2.08468 0.00338 0.00023 0.00351 0.00374 2.08842 A17 2.10749 -0.00227 -0.00089 -0.00752 -0.00841 2.09908 A18 2.09100 -0.00111 0.00066 0.00397 0.00462 2.09562 A19 2.01077 -0.00609 -0.00049 0.00660 0.00639 2.01716 A20 1.75236 0.00962 0.00281 -0.00345 -0.00176 1.75060 A21 1.84867 -0.00556 0.00241 0.01531 0.01774 1.86641 A22 2.22146 -0.00528 0.00471 -0.02400 -0.02326 2.19820 A23 1.98354 0.00068 0.00175 -0.04145 -0.04267 1.94087 A24 1.95572 -0.00038 -0.00169 0.01713 0.01645 1.97216 A25 1.92892 0.00175 0.00061 -0.01593 -0.01487 1.91405 A26 1.77973 -0.00154 0.00098 0.02026 0.02276 1.80248 A27 1.91401 -0.00103 -0.00325 0.02250 0.01904 1.93305 A28 1.89540 0.00024 0.00159 0.00208 0.00333 1.89873 A29 2.01413 -0.00403 0.00297 -0.02172 -0.01898 1.99515 A30 1.92918 0.00212 0.00102 0.01041 0.01165 1.94082 A31 1.93763 -0.00062 -0.00059 -0.00066 -0.00134 1.93629 A32 1.84201 0.00201 0.00040 0.01616 0.01673 1.85874 A33 1.89789 0.00167 -0.00287 0.00349 0.00057 1.89847 A34 1.83201 -0.00075 -0.00138 -0.00558 -0.00699 1.82502 D1 0.02850 0.00019 0.00007 -0.01063 -0.01070 0.01781 D2 -3.06325 -0.00048 -0.00620 -0.02426 -0.03077 -3.09402 D3 -3.11850 0.00008 0.00053 -0.00852 -0.00798 -3.12649 D4 0.07293 -0.00059 -0.00574 -0.02215 -0.02806 0.04488 D5 0.00833 -0.00015 0.00005 0.01341 0.01348 0.02181 D6 -3.13919 -0.00018 0.00023 0.00675 0.00706 -3.13213 D7 -3.12779 -0.00005 -0.00041 0.01125 0.01072 -3.11707 D8 0.00787 -0.00008 -0.00023 0.00458 0.00430 0.01217 D9 -0.05179 -0.00007 -0.00024 -0.00421 -0.00421 -0.05601 D10 3.09397 -0.00145 -0.00385 0.00206 -0.00130 3.09267 D11 3.03752 0.00085 0.00635 0.01144 0.01764 3.05516 D12 -0.09990 -0.00053 0.00274 0.01771 0.02056 -0.07935 D13 2.50838 -0.00188 0.02223 -0.12137 -0.09850 2.40988 D14 0.50226 -0.00011 0.02100 -0.13165 -0.11011 0.39215 D15 -1.61428 -0.00137 0.01970 -0.13485 -0.11504 -1.72932 D16 -0.58300 -0.00239 0.01590 -0.13575 -0.11905 -0.70205 D17 -2.58912 -0.00062 0.01466 -0.14603 -0.13066 -2.71979 D18 1.57753 -0.00189 0.01337 -0.14923 -0.13559 1.44194 D19 0.03908 -0.00004 0.00034 0.01610 0.01625 0.05533 D20 -3.12100 -0.00020 0.00102 0.01397 0.01494 -3.10606 D21 -3.10657 0.00130 0.00379 0.00993 0.01331 -3.09326 D22 0.01655 0.00114 0.00447 0.00781 0.01199 0.02854 D23 0.65597 -0.00065 -0.02015 0.06297 0.04274 0.69871 D24 2.74409 0.00077 -0.01663 0.07682 0.06002 2.80411 D25 -1.51343 0.00077 -0.01806 0.07591 0.05772 -1.45571 D26 -2.48145 -0.00204 -0.02374 0.06930 0.04574 -2.43570 D27 -0.39333 -0.00062 -0.02022 0.08315 0.06303 -0.33030 D28 1.63234 -0.00062 -0.02166 0.08225 0.06073 1.69307 D29 -0.00315 0.00019 -0.00018 -0.01339 -0.01362 -0.01677 D30 3.13142 0.00008 0.00039 -0.00430 -0.00390 3.12752 D31 -3.12613 0.00033 -0.00087 -0.01136 -0.01243 -3.13856 D32 0.00844 0.00022 -0.00031 -0.00227 -0.00271 0.00573 D33 -0.02061 -0.00019 -0.00003 -0.00178 -0.00173 -0.02234 D34 3.12686 -0.00015 -0.00021 0.00485 0.00472 3.13158 D35 3.12795 -0.00008 -0.00059 -0.01074 -0.01139 3.11656 D36 -0.00777 -0.00004 -0.00077 -0.00410 -0.00494 -0.01271 D37 1.81633 -0.00359 0.00297 -0.07992 -0.07687 1.73946 D38 -0.16018 -0.00029 -0.00136 -0.09853 -0.09938 -0.25956 D39 -0.49240 -0.00127 0.01718 -0.02701 -0.00989 -0.50229 D40 -2.62779 -0.00291 0.01360 -0.03852 -0.02491 -2.65270 D41 1.69761 -0.00376 0.01621 -0.04142 -0.02524 1.67237 D42 -2.58988 0.00338 0.01547 -0.03859 -0.02306 -2.61294 D43 1.55791 0.00173 0.01188 -0.05010 -0.03808 1.51984 D44 -0.39987 0.00089 0.01450 -0.05300 -0.03841 -0.43828 D45 0.68760 0.00180 -0.01459 0.18448 0.16944 0.85705 D46 2.79575 0.00071 -0.01510 0.19695 0.18138 2.97713 D47 -1.48100 -0.00019 -0.01413 0.21830 0.20503 -1.27597 Item Value Threshold Converged? Maximum Force 0.020866 0.000450 NO RMS Force 0.003624 0.000300 NO Maximum Displacement 0.263829 0.001800 NO RMS Displacement 0.055836 0.001200 NO Predicted change in Energy=-1.489895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697132 -1.391853 -0.005527 2 6 0 0.497018 -0.687562 0.078563 3 6 0 0.510296 0.712078 0.064147 4 6 0 -0.696324 1.390698 -0.104867 5 6 0 -1.901773 0.689482 -0.190693 6 6 0 -1.905991 -0.701536 -0.127767 7 1 0 -0.688215 -2.480276 0.021467 8 1 0 -0.700358 2.479454 -0.151953 9 1 0 -2.839268 1.230609 -0.309476 10 1 0 -2.846205 -1.247340 -0.185275 11 16 0 3.220413 0.750265 -0.683027 12 8 0 2.790097 -0.878656 -0.668631 13 8 0 4.410412 1.090370 0.073877 14 6 0 1.789428 -1.469025 0.146897 15 1 0 1.697024 -2.503732 -0.268382 16 1 0 2.134809 -1.536940 1.215513 17 6 0 1.785534 1.478248 0.216479 18 1 0 1.675210 2.522454 -0.156178 19 1 0 2.057329 1.591951 1.296143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388917 0.000000 3 C 2.426781 1.399778 0.000000 4 C 2.784324 2.403513 1.394641 0.000000 5 C 2.411929 2.779019 2.425599 1.397204 0.000000 6 C 1.397434 2.411891 2.805990 2.416870 1.392446 7 H 1.088794 2.149851 3.410187 3.873044 3.400750 8 H 3.874076 3.393646 2.153137 1.089780 2.156130 9 H 3.399771 3.867914 3.409993 2.158635 1.088956 10 H 2.161413 3.400014 3.894564 3.404071 2.154822 11 S 4.516065 3.172420 2.811487 4.010642 5.146152 12 O 3.586621 2.419304 2.874872 4.197967 4.970023 13 O 5.679326 4.298339 3.918431 5.118681 6.330434 14 C 2.492423 1.511846 2.529869 3.797415 4.289299 15 H 2.652801 2.204282 3.443884 4.573996 4.811860 16 H 3.087374 2.167131 3.003793 4.281329 4.819581 17 C 3.801368 2.523892 1.495478 2.504106 3.792648 18 H 4.579575 3.427454 2.164030 2.628246 4.019426 19 H 4.264328 3.018817 2.164556 3.096116 4.324306 6 7 8 9 10 6 C 0.000000 7 H 2.160826 0.000000 8 H 3.401886 4.962776 0.000000 9 H 2.153418 4.302003 2.481806 0.000000 10 H 1.088674 2.493951 4.300553 2.481070 0.000000 11 S 5.356871 5.119578 4.317937 6.090157 6.406406 12 O 4.730449 3.891025 4.871051 6.022271 5.668991 13 O 6.568755 6.224810 5.300993 7.261163 7.628272 14 C 3.784257 2.679006 4.677481 5.377837 4.652802 15 H 4.031055 2.402900 5.531106 5.875793 4.714484 16 H 4.339397 3.207038 5.102897 5.892908 5.182333 17 C 4.300851 4.671978 2.705146 4.661196 5.389178 18 H 4.818705 5.535760 2.375961 4.698178 5.886883 19 H 4.795363 5.074037 3.238747 5.165776 5.856690 11 12 13 14 15 11 S 0.000000 12 O 1.684863 0.000000 13 O 1.450749 2.655900 0.000000 14 C 2.767985 1.419493 3.664068 0.000000 15 H 3.616786 1.998970 4.516324 1.118756 0.000000 16 H 3.164538 2.100652 3.658478 1.125096 1.824360 17 C 1.843352 2.710639 2.657211 2.948097 4.012367 18 H 2.409539 3.615678 3.095984 4.004598 5.027486 19 H 2.445059 3.240554 2.698614 3.280566 4.399112 16 17 18 19 16 H 0.000000 17 C 3.195531 0.000000 18 H 4.309460 1.114186 0.000000 19 H 3.130889 1.119141 1.766659 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 -2.117826 1.243286 -0.072729 2 6 0 -0.835828 0.726096 -0.207224 3 6 0 -0.610485 -0.655254 -0.185581 4 6 0 -1.691978 -1.505884 0.042068 5 6 0 -2.984593 -0.993415 0.178829 6 6 0 -3.201830 0.380174 0.108363 7 1 0 -2.274757 2.320191 -0.106203 8 1 0 -1.529287 -2.582132 0.095392 9 1 0 -3.823327 -1.668184 0.343259 10 1 0 -4.210276 0.778657 0.205614 11 16 0 2.104615 -0.275114 0.437465 12 8 0 1.432779 1.270002 0.433570 13 8 0 3.297705 -0.441297 -0.370985 14 6 0 0.319289 1.692571 -0.338787 15 1 0 0.089979 2.706600 0.074467 16 1 0 0.602837 1.798496 -1.422401 17 6 0 0.757925 -1.222233 -0.391595 18 1 0 0.823316 -2.266423 -0.008448 19 1 0 0.995773 -1.307068 -1.481873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4294496 0.6741405 0.5512580 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 339.6407784400 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000763 0.001082 0.000152 Ang= -0.15 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) = -0.748035175803E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 -0.009199532 -0.004217319 -0.000479258 2 6 0.016030800 -0.009781128 -0.000500592 3 6 0.015625457 0.006352296 -0.001601904 4 6 -0.006079358 0.008169961 0.001226616 5 6 -0.001370080 0.004164621 -0.000675698 6 6 -0.002464323 -0.004610628 -0.000202950 7 1 -0.001206180 -0.000693450 -0.000267379 8 1 -0.000928958 0.000048051 -0.000068607 9 1 -0.000003943 0.000631014 0.000051312 10 1 0.000178748 -0.000470515 0.000068961 11 16 -0.013286004 -0.005302478 -0.009332262 12 8 0.006024577 -0.000209774 -0.002443844 13 8 0.000410090 -0.001589905 0.007883936 14 6 -0.002370620 0.004427344 0.012812260 15 1 0.001394671 0.005295271 0.000806213 16 1 0.000737086 0.000792271 -0.008695209 17 6 -0.001412772 0.001580272 0.004014982 18 1 0.000736873 -0.003206991 0.001689477 19 1 -0.002816530 -0.001378913 -0.004286055 ------------------------------------------------------------------- Cartesian Forces: Max 0.016030800 RMS 0.005391029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012847542 RMS 0.003342855 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.57D-03 DEPred=-1.49D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 4.0363D+00 1.4739D+00 Trust test= 1.06D+00 RLast= 4.91D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00285 0.00346 0.01057 0.01178 Eigenvalues --- 0.01652 0.02044 0.02272 0.02288 0.02646 Eigenvalues --- 0.02998 0.03330 0.03996 0.04162 0.04644 Eigenvalues --- 0.05873 0.08752 0.09211 0.10260 0.10688 Eigenvalues --- 0.10945 0.11180 0.11244 0.12694 0.13245 Eigenvalues --- 0.14373 0.14741 0.14949 0.16105 0.17994 Eigenvalues --- 0.19098 0.21623 0.26269 0.26391 0.27389 Eigenvalues --- 0.27505 0.27917 0.28075 0.28789 0.30075 Eigenvalues --- 0.32237 0.37613 0.38281 0.39268 0.43142 Eigenvalues --- 0.62615 0.66621 0.69168 0.73871 0.88496 Eigenvalues --- 2.60282 RFO step: Lambda=-2.43749539D-03 EMin= 1.44415835D-03 Quartic linear search produced a step of 0.38266. Iteration 1 RMS(Cart)= 0.04567787 RMS(Int)= 0.00180567 Iteration 2 RMS(Cart)= 0.00182595 RMS(Int)= 0.00060629 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00060629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62467 0.01285 -0.00641 0.01458 0.00811 2.63278 R2 2.64077 0.00292 0.00367 0.00227 0.00603 2.64679 R3 2.05752 0.00068 -0.00027 -0.00057 -0.00084 2.05668 R4 2.64520 0.00851 0.01389 0.01293 0.02636 2.67156 R5 2.85697 -0.00327 0.00194 0.00670 0.00841 2.86538 R6 2.63549 0.01011 -0.00514 0.01305 0.00782 2.64331 R7 2.82604 -0.01016 0.00444 -0.00951 -0.00515 2.82090 R8 2.64033 0.00197 0.00358 0.00031 0.00395 2.64428 R9 2.05939 0.00005 -0.00035 -0.00282 -0.00317 2.05621 R10 2.63134 0.00662 -0.00775 -0.00157 -0.00918 2.62216 R11 2.05783 0.00031 0.00034 0.00051 0.00085 2.05868 R12 2.05730 0.00008 0.00024 -0.00025 0.00000 2.05729 R13 3.18393 -0.00723 -0.00326 -0.00193 -0.00490 3.17903 R14 2.74152 0.00408 0.00006 0.00895 0.00901 2.75052 R15 3.48343 -0.00398 0.00241 -0.00753 -0.00500 3.47843 R16 2.68245 -0.00105 0.00385 0.02545 0.02944 2.71190 R17 2.11414 -0.00531 -0.00189 -0.01376 -0.01565 2.09850 R18 2.12612 -0.00808 0.00268 -0.01120 -0.00853 2.11760 R19 2.10551 -0.00364 0.00015 -0.00732 -0.00717 2.09833 R20 2.11487 -0.00496 -0.00009 -0.00645 -0.00654 2.10833 A1 2.09273 0.00071 -0.00020 0.00615 0.00575 2.09848 A2 2.09251 0.00091 0.00231 0.00069 0.00309 2.09560 A3 2.09795 -0.00162 -0.00211 -0.00684 -0.00884 2.08911 A4 2.11129 -0.00412 -0.00110 -0.01632 -0.01718 2.09412 A5 2.06645 0.00544 0.00946 0.00713 0.01749 2.08395 A6 2.10505 -0.00130 -0.00809 0.00963 0.00006 2.10511 A7 2.07098 0.00180 -0.00136 0.00922 0.00801 2.07899 A8 2.11684 -0.00148 -0.00445 -0.00807 -0.01358 2.10327 A9 2.09534 -0.00032 0.00581 -0.00106 0.00557 2.10091 A10 2.10561 -0.00086 -0.00046 -0.00400 -0.00470 2.10091 A11 2.08814 0.00140 0.00244 0.00440 0.00696 2.09510 A12 2.08927 -0.00054 -0.00199 -0.00031 -0.00218 2.08708 A13 2.09577 0.00108 0.00150 0.00100 0.00247 2.09825 A14 2.09447 -0.00110 -0.00335 -0.00326 -0.00662 2.08785 A15 2.09293 0.00002 0.00186 0.00227 0.00412 2.09706 A16 2.08842 0.00140 0.00143 0.00394 0.00537 2.09379 A17 2.09908 -0.00122 -0.00322 -0.00491 -0.00814 2.09094 A18 2.09562 -0.00019 0.00177 0.00101 0.00278 2.09840 A19 2.01716 -0.00488 0.00245 -0.07274 -0.07026 1.94690 A20 1.75060 0.00667 -0.00067 0.02618 0.02316 1.77376 A21 1.86641 -0.00739 0.00679 -0.02745 -0.02042 1.84598 A22 2.19820 -0.00696 -0.00890 -0.01135 -0.02312 2.17508 A23 1.94087 0.00251 -0.01633 0.01390 -0.00434 1.93653 A24 1.97216 -0.00016 0.00629 -0.00454 0.00205 1.97421 A25 1.91405 0.00239 -0.00569 -0.00917 -0.01465 1.89940 A26 1.80248 -0.00346 0.00871 0.01786 0.02761 1.83010 A27 1.93305 -0.00190 0.00729 -0.02944 -0.02263 1.91042 A28 1.89873 0.00019 0.00127 0.01190 0.01312 1.91185 A29 1.99515 -0.00188 -0.00726 -0.02458 -0.03359 1.96156 A30 1.94082 0.00134 0.00446 0.01940 0.02425 1.96508 A31 1.93629 -0.00139 -0.00051 -0.00837 -0.00871 1.92758 A32 1.85874 0.00058 0.00640 0.02596 0.03361 1.89235 A33 1.89847 0.00168 0.00022 -0.00596 -0.00648 1.89199 A34 1.82502 -0.00008 -0.00267 -0.00370 -0.00645 1.81857 D1 0.01781 0.00040 -0.00409 0.00316 -0.00108 0.01673 D2 -3.09402 -0.00006 -0.01177 -0.01380 -0.02537 -3.11938 D3 -3.12649 0.00008 -0.00305 0.00260 -0.00057 -3.12706 D4 0.04488 -0.00038 -0.01074 -0.01436 -0.02486 0.02002 D5 0.02181 -0.00041 0.00516 -0.00255 0.00272 0.02454 D6 -3.13213 -0.00020 0.00270 0.00086 0.00362 -3.12851 D7 -3.11707 -0.00010 0.00410 -0.00200 0.00220 -3.11487 D8 0.01217 0.00012 0.00165 0.00141 0.00309 0.01526 D9 -0.05601 0.00003 -0.00161 -0.00181 -0.00335 -0.05936 D10 3.09267 -0.00155 -0.00050 -0.01707 -0.01704 3.07563 D11 3.05516 0.00061 0.00675 0.01547 0.02152 3.07668 D12 -0.07935 -0.00097 0.00787 0.00021 0.00783 -0.07151 D13 2.40988 -0.00271 -0.03769 0.02323 -0.01390 2.39598 D14 0.39215 0.00009 -0.04213 -0.00548 -0.04720 0.34495 D15 -1.72932 -0.00176 -0.04402 -0.01106 -0.05485 -1.78417 D16 -0.70205 -0.00312 -0.04556 0.00679 -0.03804 -0.74010 D17 -2.71979 -0.00031 -0.05000 -0.02191 -0.07134 -2.79112 D18 1.44194 -0.00217 -0.05189 -0.02750 -0.07899 1.36295 D19 0.05533 -0.00040 0.00622 -0.00007 0.00618 0.06151 D20 -3.10606 -0.00046 0.00572 0.00509 0.01088 -3.09518 D21 -3.09326 0.00115 0.00509 0.01497 0.01978 -3.07348 D22 0.02854 0.00110 0.00459 0.02013 0.02447 0.05301 D23 0.69871 0.00050 0.01635 0.04396 0.05937 0.75808 D24 2.80411 0.00092 0.02297 0.07498 0.09711 2.90122 D25 -1.45571 0.00079 0.02209 0.07716 0.09855 -1.35716 D26 -2.43570 -0.00111 0.01750 0.02844 0.04550 -2.39021 D27 -0.33030 -0.00069 0.02412 0.05947 0.08324 -0.24706 D28 1.69307 -0.00082 0.02324 0.06164 0.08468 1.77774 D29 -0.01677 0.00051 -0.00521 0.00118 -0.00413 -0.02091 D30 3.12752 0.00012 -0.00149 0.00280 0.00126 3.12878 D31 -3.13856 0.00054 -0.00476 -0.00403 -0.00891 3.13571 D32 0.00573 0.00016 -0.00104 -0.00242 -0.00351 0.00222 D33 -0.02234 -0.00007 -0.00066 0.00035 -0.00027 -0.02261 D34 3.13158 -0.00027 0.00181 -0.00301 -0.00110 3.13049 D35 3.11656 0.00031 -0.00436 -0.00127 -0.00572 3.11084 D36 -0.01271 0.00011 -0.00189 -0.00463 -0.00654 -0.01925 D37 1.73946 -0.00584 -0.02942 0.08462 0.05497 1.79443 D38 -0.25956 0.00089 -0.03803 0.13162 0.09389 -0.16566 D39 -0.50229 -0.00175 -0.00378 -0.09624 -0.10093 -0.60322 D40 -2.65270 -0.00265 -0.00953 -0.12406 -0.13409 -2.78679 D41 1.67237 -0.00362 -0.00966 -0.12974 -0.14009 1.53227 D42 -2.61294 0.00353 -0.00882 -0.01629 -0.02534 -2.63828 D43 1.51984 0.00262 -0.01457 -0.04411 -0.05850 1.46134 D44 -0.43828 0.00166 -0.01470 -0.04979 -0.06450 -0.50278 D45 0.85705 0.00076 0.06484 -0.10340 -0.03831 0.81874 D46 2.97713 -0.00021 0.06941 -0.09096 -0.02132 2.95581 D47 -1.27597 -0.00271 0.07846 -0.08078 -0.00178 -1.27776 Item Value Threshold Converged? Maximum Force 0.012848 0.000450 NO RMS Force 0.003343 0.000300 NO Maximum Displacement 0.226471 0.001800 NO RMS Displacement 0.045737 0.001200 NO Predicted change in Energy=-1.516239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697896 -1.390755 -0.020478 2 6 0 0.506401 -0.695756 0.067149 3 6 0 0.508736 0.717925 0.055899 4 6 0 -0.700760 1.399221 -0.115970 5 6 0 -1.905257 0.692111 -0.200876 6 6 0 -1.907102 -0.694140 -0.140036 7 1 0 -0.702411 -2.478869 0.001703 8 1 0 -0.710864 2.485914 -0.170369 9 1 0 -2.841431 1.235752 -0.322699 10 1 0 -2.845078 -1.243967 -0.195685 11 16 0 3.167618 0.756137 -0.743208 12 8 0 2.815667 -0.887342 -0.671500 13 8 0 4.380347 1.075883 -0.004578 14 6 0 1.806720 -1.469309 0.166818 15 1 0 1.717079 -2.519522 -0.182719 16 1 0 2.153962 -1.457207 1.232175 17 6 0 1.782905 1.475075 0.233464 18 1 0 1.682938 2.547541 -0.036334 19 1 0 2.080731 1.489998 1.308553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393210 0.000000 3 C 2.430704 1.413727 0.000000 4 C 2.791611 2.424809 1.398779 0.000000 5 C 2.414248 2.795372 2.427748 1.399295 0.000000 6 C 1.400623 2.422380 2.805100 2.416195 1.387586 7 H 1.088350 2.155227 3.418963 3.879875 3.397498 8 H 3.879588 3.414846 2.159724 1.088101 2.155281 9 H 3.403619 3.884673 3.411026 2.156833 1.089408 10 H 2.159313 3.406175 3.893633 3.404540 2.152135 11 S 4.480367 3.137953 2.776633 3.971315 5.102185 12 O 3.608653 2.432081 2.903088 4.231104 5.000328 13 O 5.645628 4.260435 3.888594 5.092603 6.300368 14 C 2.512837 1.516294 2.545792 3.820457 4.311114 15 H 2.670682 2.203247 3.463826 4.605100 4.841098 16 H 3.115550 2.156746 2.970117 4.257477 4.811493 17 C 3.798927 2.523813 1.492754 2.509273 3.795290 18 H 4.602043 3.451655 2.175949 2.647073 4.042875 19 H 4.217325 2.965994 2.153232 3.126372 4.336255 6 7 8 9 10 6 C 0.000000 7 H 2.157923 0.000000 8 H 3.397742 4.967772 0.000000 9 H 2.151934 4.298728 2.474959 0.000000 10 H 1.088672 2.480921 4.297386 2.482973 0.000000 11 S 5.312241 5.098753 4.285196 6.042809 6.360245 12 O 4.756504 3.919570 4.905753 6.052433 5.691890 13 O 6.533249 6.202478 5.285462 7.230549 7.591113 14 C 3.806247 2.709651 4.700608 5.400212 4.671339 15 H 4.058144 2.426849 5.563223 5.907766 4.737139 16 H 4.354018 3.273640 5.071742 5.884184 5.203331 17 C 4.296644 4.675915 2.720986 4.663805 5.384755 18 H 4.838143 5.563824 2.398343 4.719397 5.907948 19 H 4.771968 5.020523 3.312411 5.191657 5.831028 11 12 13 14 15 11 S 0.000000 12 O 1.682271 0.000000 13 O 1.455515 2.597549 0.000000 14 C 2.762753 1.435074 3.623664 0.000000 15 H 3.626038 2.027267 4.477908 1.110476 0.000000 16 H 3.135049 2.094415 3.592060 1.120584 1.822444 17 C 1.840704 2.732502 2.638697 2.945234 4.016758 18 H 2.431682 3.672183 3.072914 4.023888 5.069291 19 H 2.435077 3.180013 2.680305 3.183731 4.293295 16 17 18 19 16 H 0.000000 17 C 3.119837 0.000000 18 H 4.227172 1.110391 0.000000 19 H 2.949104 1.115678 1.756518 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 -2.104723 1.253561 -0.051082 2 6 0 -0.817678 0.742269 -0.203163 3 6 0 -0.607534 -0.655739 -0.197099 4 6 0 -1.693598 -1.506285 0.034463 5 6 0 -2.982756 -0.983054 0.183882 6 6 0 -3.190950 0.387693 0.128170 7 1 0 -2.269853 2.329159 -0.069113 8 1 0 -1.541457 -2.582492 0.085428 9 1 0 -3.821578 -1.657567 0.351865 10 1 0 -4.195273 0.794296 0.234068 11 16 0 2.065823 -0.300534 0.463722 12 8 0 1.473504 1.273291 0.416126 13 8 0 3.272640 -0.442018 -0.337588 14 6 0 0.348299 1.697680 -0.366976 15 1 0 0.123787 2.724805 -0.009532 16 1 0 0.638208 1.732321 -1.448854 17 6 0 0.753013 -1.218629 -0.442824 18 1 0 0.825394 -2.293068 -0.172063 19 1 0 0.994018 -1.194063 -1.531883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4051502 0.6801099 0.5554459 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 339.7032165646 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002134 0.000468 0.002857 Ang= -0.41 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) = -0.762383970661E-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 -0.003596468 -0.001123135 -0.000555071 2 6 0.009722778 -0.001448975 -0.000582810 3 6 0.009615350 -0.000699368 -0.001680157 4 6 -0.000957115 0.002232096 0.001373307 5 6 -0.000387912 0.007665996 -0.001380860 6 6 -0.000450161 -0.008274263 0.000082239 7 1 -0.000412059 -0.000755953 -0.000162802 8 1 -0.000174520 0.000388894 0.000350522 9 1 -0.000233626 0.000376556 0.000274082 10 1 -0.000152397 -0.000425407 -0.000000186 11 16 -0.006775355 -0.002208836 -0.004961591 12 8 -0.004910925 -0.007076890 0.000839761 13 8 0.000579409 -0.000142507 0.004789615 14 6 -0.002077064 0.015177673 0.008631913 15 1 0.002820584 0.003985095 -0.001646939 16 1 0.001459824 -0.001277693 -0.006364533 17 6 -0.002708834 -0.003074652 0.003105121 18 1 0.000540864 -0.003216785 -0.000278732 19 1 -0.001902373 -0.000101842 -0.001832883 ------------------------------------------------------------------- Cartesian Forces: Max 0.015177673 RMS 0.004069185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010015613 RMS 0.002590946 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.43D-03 DEPred=-1.52D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 4.0363D+00 1.1428D+00 Trust test= 9.46D-01 RLast= 3.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00304 0.00406 0.01060 0.01179 Eigenvalues --- 0.01658 0.02008 0.02268 0.02287 0.02644 Eigenvalues --- 0.03002 0.03366 0.03969 0.04375 0.05139 Eigenvalues --- 0.05946 0.08771 0.09363 0.10032 0.10886 Eigenvalues --- 0.10949 0.11197 0.11250 0.12560 0.13483 Eigenvalues --- 0.14368 0.14714 0.14909 0.15997 0.17933 Eigenvalues --- 0.19726 0.21784 0.26252 0.26345 0.27443 Eigenvalues --- 0.27554 0.27956 0.28090 0.28786 0.29632 Eigenvalues --- 0.31248 0.38117 0.38788 0.39183 0.42965 Eigenvalues --- 0.63153 0.66607 0.69437 0.72289 0.84492 Eigenvalues --- 2.38766 RFO step: Lambda=-1.88530180D-03 EMin= 1.12524047D-03 Quartic linear search produced a step of 0.04576. Iteration 1 RMS(Cart)= 0.08573072 RMS(Int)= 0.00416030 Iteration 2 RMS(Cart)= 0.00526277 RMS(Int)= 0.00114405 Iteration 3 RMS(Cart)= 0.00001532 RMS(Int)= 0.00114400 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63278 0.00504 0.00037 0.00176 0.00182 2.63460 R2 2.64679 0.00023 0.00028 0.00023 0.00078 2.64757 R3 2.05668 0.00075 -0.00004 0.00005 0.00001 2.05670 R4 2.67156 -0.00332 0.00121 -0.02098 -0.02087 2.65068 R5 2.86538 -0.00776 0.00038 0.00088 0.00069 2.86607 R6 2.64331 0.00265 0.00036 0.00216 0.00224 2.64555 R7 2.82090 -0.00924 -0.00024 0.00239 0.00224 2.82313 R8 2.64428 0.00086 0.00018 0.00063 0.00113 2.64541 R9 2.05621 0.00037 -0.00015 -0.00030 -0.00044 2.05577 R10 2.62216 0.00835 -0.00042 0.01202 0.01218 2.63434 R11 2.05868 0.00036 0.00004 -0.00063 -0.00059 2.05809 R12 2.05729 0.00035 0.00000 -0.00070 -0.00070 2.05659 R13 3.17903 -0.00418 -0.00022 0.00174 0.00194 3.18097 R14 2.75052 0.00288 0.00041 -0.00208 -0.00167 2.74885 R15 3.47843 -0.00336 -0.00023 0.00613 0.00635 3.48477 R16 2.71190 -0.01002 0.00135 -0.00413 -0.00283 2.70907 R17 2.09850 -0.00348 -0.00072 -0.00109 -0.00180 2.09669 R18 2.11760 -0.00561 -0.00039 -0.00918 -0.00957 2.10803 R19 2.09833 -0.00309 -0.00033 -0.00261 -0.00294 2.09539 R20 2.10833 -0.00228 -0.00030 -0.00383 -0.00413 2.10420 A1 2.09848 -0.00004 0.00026 -0.00467 -0.00522 2.09326 A2 2.09560 0.00045 0.00014 0.00098 0.00153 2.09713 A3 2.08911 -0.00042 -0.00040 0.00368 0.00368 2.09279 A4 2.09412 0.00023 -0.00079 0.00788 0.00783 2.10195 A5 2.08395 0.00150 0.00080 0.02649 0.03055 2.11449 A6 2.10511 -0.00173 0.00000 -0.03432 -0.03839 2.06672 A7 2.07899 0.00181 0.00037 0.00368 0.00447 2.08346 A8 2.10327 -0.00115 -0.00062 -0.02074 -0.02467 2.07860 A9 2.10091 -0.00066 0.00025 0.01706 0.02019 2.12110 A10 2.10091 -0.00034 -0.00022 -0.00324 -0.00420 2.09671 A11 2.09510 0.00031 0.00032 0.00057 0.00126 2.09635 A12 2.08708 0.00003 -0.00010 0.00271 0.00298 2.09006 A13 2.09825 -0.00073 0.00011 -0.00073 -0.00048 2.09777 A14 2.08785 0.00015 -0.00030 0.00337 0.00299 2.09084 A15 2.09706 0.00059 0.00019 -0.00261 -0.00249 2.09457 A16 2.09379 -0.00090 0.00025 -0.00187 -0.00153 2.09226 A17 2.09094 0.00015 -0.00037 0.00374 0.00332 2.09426 A18 2.09840 0.00075 0.00013 -0.00184 -0.00177 2.09663 A19 1.94690 -0.00140 -0.00322 -0.00469 -0.00675 1.94014 A20 1.77376 0.00067 0.00106 -0.01974 -0.02194 1.75181 A21 1.84598 -0.00402 -0.00093 0.00576 0.00487 1.85086 A22 2.17508 -0.00471 -0.00106 -0.04162 -0.04680 2.12828 A23 1.93653 0.00411 -0.00020 -0.03776 -0.04287 1.89366 A24 1.97421 -0.00023 0.00009 0.00136 0.00294 1.97714 A25 1.89940 0.00350 -0.00067 0.01203 0.01199 1.91139 A26 1.83010 -0.00612 0.00126 0.00134 0.00413 1.83422 A27 1.91042 -0.00152 -0.00104 0.02030 0.02053 1.93095 A28 1.91185 -0.00013 0.00060 0.00326 0.00345 1.91530 A29 1.96156 -0.00022 -0.00154 -0.03178 -0.03494 1.92662 A30 1.96508 0.00018 0.00111 0.00432 0.00634 1.97141 A31 1.92758 -0.00082 -0.00040 0.01138 0.01089 1.93847 A32 1.89235 -0.00081 0.00154 0.01048 0.01313 1.90548 A33 1.89199 0.00143 -0.00030 0.00542 0.00493 1.89692 A34 1.81857 0.00033 -0.00030 0.00305 0.00248 1.82105 D1 0.01673 0.00024 -0.00005 -0.00773 -0.00771 0.00902 D2 -3.11938 0.00018 -0.00116 -0.01882 -0.01966 -3.13905 D3 -3.12706 -0.00006 -0.00003 -0.01070 -0.01075 -3.13781 D4 0.02002 -0.00012 -0.00114 -0.02179 -0.02271 -0.00269 D5 0.02454 -0.00037 0.00012 -0.00482 -0.00466 0.01988 D6 -3.12851 -0.00014 0.00017 -0.00184 -0.00173 -3.13024 D7 -3.11487 -0.00007 0.00010 -0.00185 -0.00162 -3.11649 D8 0.01526 0.00016 0.00014 0.00112 0.00132 0.01658 D9 -0.05936 0.00016 -0.00015 0.01824 0.01795 -0.04141 D10 3.07563 -0.00085 -0.00078 0.01728 0.01653 3.09216 D11 3.07668 0.00023 0.00098 0.02965 0.02980 3.10648 D12 -0.07151 -0.00078 0.00036 0.02870 0.02838 -0.04314 D13 2.39598 -0.00400 -0.00064 -0.14812 -0.14833 2.24765 D14 0.34495 0.00112 -0.00216 -0.12501 -0.12691 0.21804 D15 -1.78417 -0.00107 -0.00251 -0.13870 -0.14209 -1.92626 D16 -0.74010 -0.00407 -0.00174 -0.15942 -0.16019 -0.90029 D17 -2.79112 0.00105 -0.00326 -0.13631 -0.13877 -2.92990 D18 1.36295 -0.00114 -0.00361 -0.14999 -0.15395 1.20900 D19 0.06151 -0.00054 0.00028 -0.01682 -0.01638 0.04513 D20 -3.09518 -0.00055 0.00050 -0.01385 -0.01329 -3.10847 D21 -3.07348 0.00047 0.00090 -0.01572 -0.01475 -3.08823 D22 0.05301 0.00046 0.00112 -0.01275 -0.01166 0.04136 D23 0.75808 0.00117 0.00272 0.09428 0.09555 0.85363 D24 2.90122 0.00006 0.00444 0.08725 0.09121 2.99244 D25 -1.35716 0.00007 0.00451 0.10106 0.10548 -1.25168 D26 -2.39021 0.00015 0.00208 0.09325 0.09404 -2.29617 D27 -0.24706 -0.00095 0.00381 0.08622 0.08970 -0.15736 D28 1.77774 -0.00095 0.00388 0.10003 0.10396 1.88171 D29 -0.02091 0.00052 -0.00019 0.00452 0.00427 -0.01664 D30 3.12878 0.00007 0.00006 -0.00007 -0.00009 3.12869 D31 3.13571 0.00053 -0.00041 0.00158 0.00120 3.13691 D32 0.00222 0.00008 -0.00016 -0.00301 -0.00316 -0.00094 D33 -0.02261 0.00002 -0.00001 0.00663 0.00654 -0.01608 D34 3.13049 -0.00021 -0.00005 0.00361 0.00356 3.13405 D35 3.11084 0.00047 -0.00026 0.01127 0.01093 3.12177 D36 -0.01925 0.00024 -0.00030 0.00825 0.00795 -0.01129 D37 1.79443 -0.00450 0.00252 -0.03680 -0.03397 1.76046 D38 -0.16566 0.00029 0.00430 -0.03148 -0.02602 -0.19169 D39 -0.60322 -0.00159 -0.00462 -0.08594 -0.08955 -0.69278 D40 -2.78679 -0.00107 -0.00614 -0.07708 -0.08297 -2.86976 D41 1.53227 -0.00177 -0.00641 -0.08857 -0.09507 1.43720 D42 -2.63828 0.00116 -0.00116 -0.07464 -0.07480 -2.71308 D43 1.46134 0.00168 -0.00268 -0.06579 -0.06822 1.39312 D44 -0.50278 0.00098 -0.00295 -0.07727 -0.08031 -0.58310 D45 0.81874 0.00264 -0.00175 0.15248 0.14903 0.96777 D46 2.95581 0.00085 -0.00098 0.13389 0.13185 3.08766 D47 -1.27776 -0.00332 -0.00008 0.14820 0.14837 -1.12938 Item Value Threshold Converged? Maximum Force 0.010016 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.362275 0.001800 NO RMS Displacement 0.087252 0.001200 NO Predicted change in Energy=-1.248571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701148 -1.394579 -0.050984 2 6 0 0.495890 -0.691855 0.079379 3 6 0 0.499921 0.710821 0.079665 4 6 0 -0.704398 1.401005 -0.102444 5 6 0 -1.906718 0.695185 -0.228688 6 6 0 -1.908578 -0.698405 -0.193645 7 1 0 -0.699447 -2.482927 -0.047100 8 1 0 -0.710736 2.488361 -0.135173 9 1 0 -2.841957 1.238064 -0.358083 10 1 0 -2.844717 -1.245880 -0.284839 11 16 0 3.094068 0.749627 -0.826278 12 8 0 2.739284 -0.893270 -0.734076 13 8 0 4.365823 1.048928 -0.186740 14 6 0 1.818967 -1.417390 0.232080 15 1 0 1.752539 -2.502221 0.008989 16 1 0 2.208229 -1.268704 1.266853 17 6 0 1.791173 1.433509 0.285179 18 1 0 1.706483 2.526356 0.117768 19 1 0 2.137625 1.342064 1.339446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394171 0.000000 3 C 2.427414 1.402681 0.000000 4 C 2.796059 2.419465 1.399965 0.000000 5 C 2.419109 2.791292 2.426363 1.399891 0.000000 6 C 1.401034 2.419928 2.803833 2.421960 1.394032 7 H 1.088357 2.157027 3.413880 3.884329 3.404537 8 H 3.883864 3.408189 2.161364 1.087867 2.157452 9 H 3.407078 3.880358 3.411415 2.158948 1.089097 10 H 2.161409 3.405767 3.892061 3.408846 2.156555 11 S 4.427455 3.106222 2.748061 3.921298 5.036660 12 O 3.543232 2.394806 2.872286 4.185882 4.935984 13 O 5.627019 4.251768 3.889793 5.083130 6.282649 14 C 2.536065 1.516659 2.508465 3.797714 4.307669 15 H 2.692777 2.204892 3.449302 4.613473 4.865188 16 H 3.196406 2.162165 2.871629 4.181593 4.798572 17 C 3.784541 2.497456 1.493937 2.525705 3.805731 18 H 4.604226 3.438589 2.180233 2.669692 4.065519 19 H 4.181045 2.901705 2.160461 3.187415 4.385682 6 7 8 9 10 6 C 0.000000 7 H 2.160554 0.000000 8 H 3.404956 4.972081 0.000000 9 H 2.155957 4.304978 2.480933 0.000000 10 H 1.088302 2.487768 4.303584 2.485026 0.000000 11 S 5.246283 5.044529 4.239971 5.974459 6.288431 12 O 4.683232 3.850170 4.867931 5.986168 5.613129 13 O 6.513166 6.176606 5.276939 7.212297 7.567540 14 C 3.820049 2.748767 4.667887 5.396660 4.695377 15 H 4.086391 2.452703 5.567263 5.935812 4.774881 16 H 4.405269 3.413999 4.959997 5.867596 5.285880 17 C 4.296800 4.653178 2.747537 4.681653 5.384749 18 H 4.854352 5.559550 2.430714 4.751256 5.924971 19 H 4.783894 4.960045 3.406121 5.262001 5.844612 11 12 13 14 15 11 S 0.000000 12 O 1.683295 0.000000 13 O 1.454631 2.591783 0.000000 14 C 2.727997 1.433577 3.569960 0.000000 15 H 3.615506 2.028432 4.413414 1.109523 0.000000 16 H 3.039666 2.103970 3.484187 1.115521 1.819737 17 C 1.844063 2.711401 2.645644 2.851529 3.945598 18 H 2.444051 3.672351 3.057386 3.947006 5.029965 19 H 2.440517 3.107766 2.716623 2.990383 4.086189 16 17 18 19 16 H 0.000000 17 C 2.905094 0.000000 18 H 3.996827 1.108834 0.000000 19 H 2.612731 1.113494 1.755257 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 -2.086011 1.260538 -0.019859 2 6 0 -0.810833 0.738759 -0.232889 3 6 0 -0.604016 -0.648521 -0.246851 4 6 0 -1.681610 -1.506010 0.004953 5 6 0 -2.962717 -0.981932 0.214238 6 6 0 -3.168350 0.396682 0.192720 7 1 0 -2.241978 2.337642 -0.013430 8 1 0 -1.528508 -2.582812 0.027614 9 1 0 -3.799321 -1.654660 0.397715 10 1 0 -4.165989 0.802674 0.348565 11 16 0 2.021359 -0.311150 0.491675 12 8 0 1.427517 1.263001 0.437973 13 8 0 3.279188 -0.422814 -0.230371 14 6 0 0.380803 1.648431 -0.462570 15 1 0 0.172688 2.712126 -0.225332 16 1 0 0.720038 1.557981 -1.521402 17 6 0 0.762238 -1.176381 -0.541066 18 1 0 0.847441 -2.270004 -0.379067 19 1 0 1.023219 -1.035436 -1.614329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4152884 0.6876211 0.5657273 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 340.6081911504 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001226 0.001918 0.000360 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) = -0.771168577245E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-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 -0.004548406 -0.000691297 -0.001195940 2 6 0.008191769 -0.009926959 0.003460205 3 6 0.008468700 0.008988580 0.000013421 4 6 -0.002366981 0.001691973 0.000511358 5 6 0.001467759 0.003910813 -0.000496028 6 6 0.001478606 -0.004290736 -0.000114170 7 1 -0.000317601 -0.000492374 0.000043976 8 1 -0.000172532 0.000263372 0.000271803 9 1 -0.000019443 0.000302202 0.000143795 10 1 0.000028369 -0.000323793 -0.000006215 11 16 -0.006377918 0.000257964 -0.005436373 12 8 -0.000932690 -0.006865645 0.002516779 13 8 0.001953066 0.000346861 0.005035249 14 6 -0.006157747 0.009629532 0.002827308 15 1 0.002566629 0.003275459 -0.001765229 16 1 0.001848270 -0.002129425 -0.004807917 17 6 -0.003612468 -0.001290794 0.001148037 18 1 0.000554150 -0.003039089 -0.000761052 19 1 -0.002051533 0.000383355 -0.001389009 ------------------------------------------------------------------- Cartesian Forces: Max 0.009926959 RMS 0.003692116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008767078 RMS 0.002065277 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 15 16 DE= -8.78D-04 DEPred=-1.25D-03 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6510D+00 Trust test= 7.04D-01 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00363 0.00466 0.01064 0.01178 Eigenvalues --- 0.01651 0.02160 0.02258 0.02285 0.02645 Eigenvalues --- 0.03008 0.03345 0.03884 0.04388 0.05148 Eigenvalues --- 0.05594 0.08847 0.09329 0.09403 0.10855 Eigenvalues --- 0.10947 0.11188 0.11238 0.11677 0.12905 Eigenvalues --- 0.14369 0.14563 0.14824 0.16585 0.17760 Eigenvalues --- 0.20129 0.21669 0.25402 0.26288 0.26883 Eigenvalues --- 0.27464 0.27569 0.27990 0.28257 0.28792 Eigenvalues --- 0.30560 0.36173 0.38289 0.38954 0.42058 Eigenvalues --- 0.47725 0.66594 0.67525 0.70280 0.80428 Eigenvalues --- 2.24473 RFO step: Lambda=-1.28081420D-03 EMin= 2.84615922D-03 Quartic linear search produced a step of -0.13366. Iteration 1 RMS(Cart)= 0.02675299 RMS(Int)= 0.00052406 Iteration 2 RMS(Cart)= 0.00058010 RMS(Int)= 0.00022846 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63460 0.00353 -0.00024 0.00257 0.00237 2.63698 R2 2.64757 -0.00127 -0.00010 -0.00435 -0.00446 2.64311 R3 2.05670 0.00049 0.00000 0.00216 0.00216 2.05885 R4 2.65068 0.00646 0.00279 -0.00216 0.00063 2.65131 R5 2.86607 -0.00625 -0.00009 -0.00994 -0.00995 2.85612 R6 2.64555 0.00163 -0.00030 -0.00016 -0.00046 2.64509 R7 2.82313 -0.00877 -0.00030 -0.00980 -0.01024 2.81289 R8 2.64541 -0.00094 -0.00015 -0.00339 -0.00358 2.64183 R9 2.05577 0.00026 0.00006 0.00109 0.00115 2.05692 R10 2.63434 0.00470 -0.00163 0.00982 0.00814 2.64247 R11 2.05809 0.00015 0.00008 -0.00025 -0.00017 2.05792 R12 2.05659 0.00014 0.00009 -0.00023 -0.00014 2.05645 R13 3.18097 0.00029 -0.00026 0.00491 0.00471 3.18568 R14 2.74885 0.00399 0.00022 -0.00051 -0.00029 2.74857 R15 3.48477 -0.00185 -0.00085 -0.00413 -0.00487 3.47991 R16 2.70907 -0.00543 0.00038 -0.01523 -0.01494 2.69413 R17 2.09669 -0.00300 0.00024 0.00147 0.00171 2.09840 R18 2.10803 -0.00410 0.00128 -0.01679 -0.01551 2.09251 R19 2.09539 -0.00292 0.00039 -0.00608 -0.00568 2.08971 R20 2.10420 -0.00198 0.00055 -0.00377 -0.00322 2.10098 A1 2.09326 -0.00054 0.00070 0.00270 0.00346 2.09672 A2 2.09713 0.00059 -0.00020 -0.00086 -0.00110 2.09603 A3 2.09279 -0.00005 -0.00049 -0.00186 -0.00238 2.09040 A4 2.10195 -0.00108 -0.00105 -0.00133 -0.00255 2.09940 A5 2.11449 0.00213 -0.00408 0.00069 -0.00372 2.11078 A6 2.06672 -0.00105 0.00513 0.00072 0.00624 2.07297 A7 2.08346 0.00060 -0.00060 0.00132 0.00063 2.08409 A8 2.07860 -0.00059 0.00330 0.00254 0.00607 2.08467 A9 2.12110 -0.00001 -0.00270 -0.00392 -0.00681 2.11429 A10 2.09671 -0.00088 0.00056 0.00200 0.00253 2.09924 A11 2.09635 0.00058 -0.00017 -0.00155 -0.00171 2.09464 A12 2.09006 0.00030 -0.00040 -0.00039 -0.00078 2.08928 A13 2.09777 0.00097 0.00006 -0.00144 -0.00147 2.09629 A14 2.09084 -0.00075 -0.00040 0.00348 0.00311 2.09396 A15 2.09457 -0.00022 0.00033 -0.00201 -0.00165 2.09292 A16 2.09226 0.00093 0.00020 -0.00196 -0.00180 2.09047 A17 2.09426 -0.00077 -0.00044 0.00321 0.00278 2.09704 A18 2.09663 -0.00016 0.00024 -0.00120 -0.00095 2.09568 A19 1.94014 -0.00098 0.00090 -0.02494 -0.02419 1.91596 A20 1.75181 0.00170 0.00293 0.01483 0.01816 1.76997 A21 1.85086 -0.00441 -0.00065 -0.00728 -0.00784 1.84301 A22 2.12828 -0.00310 0.00626 -0.01671 -0.01059 2.11768 A23 1.89366 0.00274 0.00573 0.02715 0.03339 1.92705 A24 1.97714 0.00104 -0.00039 -0.01792 -0.01832 1.95882 A25 1.91139 0.00295 -0.00160 0.03408 0.03237 1.94376 A26 1.83422 -0.00434 -0.00055 -0.02506 -0.02547 1.80875 A27 1.93095 -0.00216 -0.00274 -0.01834 -0.02239 1.90855 A28 1.91530 -0.00057 -0.00046 -0.00273 -0.00331 1.91199 A29 1.92662 -0.00008 0.00467 0.00150 0.00590 1.93252 A30 1.97141 0.00047 -0.00085 -0.00129 -0.00217 1.96924 A31 1.93847 -0.00114 -0.00146 0.00005 -0.00120 1.93727 A32 1.90548 -0.00047 -0.00176 -0.00430 -0.00608 1.89941 A33 1.89692 0.00100 -0.00066 -0.00584 -0.00629 1.89063 A34 1.82105 0.00028 -0.00033 0.00990 0.00954 1.83060 D1 0.00902 0.00007 0.00103 -0.00082 0.00008 0.00910 D2 -3.13905 0.00098 0.00263 0.01406 0.01649 -3.12256 D3 -3.13781 -0.00022 0.00144 -0.00442 -0.00301 -3.14082 D4 -0.00269 0.00069 0.00304 0.01046 0.01340 0.01071 D5 0.01988 -0.00013 0.00062 -0.01514 -0.01449 0.00539 D6 -3.13024 -0.00011 0.00023 -0.00862 -0.00833 -3.13857 D7 -3.11649 0.00016 0.00022 -0.01155 -0.01142 -3.12791 D8 0.01658 0.00018 -0.00018 -0.00503 -0.00526 0.01132 D9 -0.04141 0.00008 -0.00240 0.02451 0.02226 -0.01914 D10 3.09216 -0.00021 -0.00221 0.01471 0.01277 3.10493 D11 3.10648 -0.00082 -0.00398 0.01003 0.00625 3.11273 D12 -0.04314 -0.00111 -0.00379 0.00023 -0.00325 -0.04639 D13 2.24765 -0.00213 0.01983 -0.00798 0.01190 2.25954 D14 0.21804 0.00086 0.01696 0.01597 0.03306 0.25110 D15 -1.92626 -0.00131 0.01899 0.00678 0.02645 -1.89980 D16 -0.90029 -0.00124 0.02141 0.00660 0.02803 -0.87226 D17 -2.92990 0.00176 0.01855 0.03055 0.04919 -2.88071 D18 1.20900 -0.00042 0.02058 0.02136 0.04258 1.25158 D19 0.04513 -0.00023 0.00219 -0.03239 -0.03031 0.01482 D20 -3.10847 -0.00028 0.00178 -0.02679 -0.02502 -3.13348 D21 -3.08823 0.00007 0.00197 -0.02237 -0.02071 -3.10895 D22 0.04136 0.00002 0.00156 -0.01677 -0.01542 0.02594 D23 0.85363 -0.00029 -0.01277 -0.01668 -0.02927 0.82436 D24 2.99244 -0.00063 -0.01219 -0.02207 -0.03435 2.95809 D25 -1.25168 -0.00074 -0.01410 -0.01037 -0.02449 -1.27617 D26 -2.29617 -0.00059 -0.01257 -0.02668 -0.03890 -2.33507 D27 -0.15736 -0.00092 -0.01199 -0.03207 -0.04398 -0.20134 D28 1.88171 -0.00103 -0.01390 -0.02037 -0.03412 1.84759 D29 -0.01664 0.00018 -0.00057 0.01678 0.01618 -0.00046 D30 3.12869 -0.00001 0.00001 0.00645 0.00649 3.13518 D31 3.13691 0.00023 -0.00016 0.01120 0.01090 -3.13537 D32 -0.00094 0.00004 0.00042 0.00087 0.00121 0.00027 D33 -0.01608 -0.00003 -0.00087 0.00718 0.00638 -0.00970 D34 3.13405 -0.00005 -0.00048 0.00063 0.00020 3.13425 D35 3.12177 0.00016 -0.00146 0.01754 0.01607 3.13784 D36 -0.01129 0.00014 -0.00106 0.01100 0.00990 -0.00140 D37 1.76046 -0.00407 0.00454 0.01467 0.01908 1.77953 D38 -0.19169 0.00042 0.00348 0.02440 0.02781 -0.16388 D39 -0.69278 -0.00045 0.01197 0.00221 0.01389 -0.67889 D40 -2.86976 -0.00067 0.01109 0.00581 0.01685 -2.85291 D41 1.43720 -0.00127 0.01271 -0.00058 0.01202 1.44922 D42 -2.71308 0.00144 0.01000 0.02597 0.03577 -2.67731 D43 1.39312 0.00122 0.00912 0.02957 0.03873 1.43185 D44 -0.58310 0.00062 0.01073 0.02318 0.03390 -0.54920 D45 0.96777 0.00025 -0.01992 -0.02968 -0.04926 0.91851 D46 3.08766 0.00048 -0.01762 -0.05058 -0.06819 3.01947 D47 -1.12938 -0.00379 -0.01983 -0.07754 -0.09663 -1.22602 Item Value Threshold Converged? Maximum Force 0.008767 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 0.120771 0.001800 NO RMS Displacement 0.026649 0.001200 NO Predicted change in Energy=-7.071603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698210 -1.391073 -0.042668 2 6 0 0.499868 -0.687543 0.087227 3 6 0 0.501310 0.715429 0.076601 4 6 0 -0.706786 1.402767 -0.088607 5 6 0 -1.906220 0.697469 -0.223887 6 6 0 -1.904942 -0.700576 -0.195335 7 1 0 -0.695760 -2.480527 -0.033279 8 1 0 -0.716071 2.491063 -0.105937 9 1 0 -2.844046 1.237340 -0.346167 10 1 0 -2.839768 -1.248882 -0.293830 11 16 0 3.100790 0.739600 -0.811643 12 8 0 2.767345 -0.909501 -0.705953 13 8 0 4.355719 1.032160 -0.137050 14 6 0 1.816930 -1.415323 0.228605 15 1 0 1.733864 -2.490004 -0.038242 16 1 0 2.223353 -1.318518 1.254074 17 6 0 1.783947 1.447237 0.263648 18 1 0 1.695065 2.529338 0.053859 19 1 0 2.125913 1.388234 1.319892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395427 0.000000 3 C 2.427019 1.403013 0.000000 4 C 2.794230 2.419985 1.399722 0.000000 5 C 2.419532 2.793620 2.426277 1.397994 0.000000 6 C 1.398676 2.421388 2.805186 2.423018 1.398337 7 H 1.089498 2.158435 3.414555 3.883704 3.406055 8 H 3.882693 3.408718 2.160605 1.088474 2.155771 9 H 3.406653 3.882624 3.412115 2.159070 1.089004 10 H 2.160919 3.407855 3.893397 3.409248 2.159789 11 S 4.423063 3.099919 2.747155 3.931947 5.041566 12 O 3.561169 2.412436 2.896152 4.218682 4.965576 13 O 5.605637 4.227915 3.873298 5.076284 6.271479 14 C 2.529843 1.511391 2.508797 3.796234 4.304706 15 H 2.668830 2.188002 3.436157 4.594885 4.841969 16 H 3.197238 2.174870 2.913557 4.218281 4.827209 17 C 3.782980 2.497453 1.488519 2.515912 3.796996 18 H 4.594203 3.431900 2.171597 2.656755 4.049956 19 H 4.190082 2.910728 2.153549 3.163584 4.372472 6 7 8 9 10 6 C 0.000000 7 H 2.157918 0.000000 8 H 3.407047 4.972163 0.000000 9 H 2.158747 4.305296 2.481493 0.000000 10 H 1.088229 2.486284 4.304949 2.486777 0.000000 11 S 5.245121 5.038736 4.258412 5.983769 6.285891 12 O 4.704746 3.861827 4.904899 6.018810 5.632472 13 O 6.496279 6.153632 5.277539 7.205723 7.550018 14 C 3.813518 2.741689 4.667747 5.393671 4.688868 15 H 4.058034 2.429648 5.551377 5.911444 4.745927 16 H 4.418761 3.395403 5.000275 5.896755 5.294907 17 C 4.293212 4.654509 2.734274 4.672713 5.381318 18 H 4.842983 5.551792 2.416728 4.736328 5.912744 19 H 4.786108 4.975965 3.365426 5.243950 5.849484 11 12 13 14 15 11 S 0.000000 12 O 1.685790 0.000000 13 O 1.454481 2.572281 0.000000 14 C 2.715530 1.425672 3.545324 0.000000 15 H 3.591235 2.002975 4.391984 1.110426 0.000000 16 H 3.045149 2.074832 3.465242 1.107311 1.811645 17 C 1.841488 2.731558 2.635690 2.862965 3.949115 18 H 2.434815 3.681401 3.058933 3.950410 5.020337 19 H 2.431986 3.129707 2.687286 3.024287 4.127827 16 17 18 19 16 H 0.000000 17 C 2.970425 0.000000 18 H 4.065170 1.105827 0.000000 19 H 2.709305 1.111789 1.758007 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 -2.078369 1.264919 -0.028425 2 6 0 -0.803874 0.735863 -0.235744 3 6 0 -0.605817 -0.653100 -0.236316 4 6 0 -1.693774 -1.502611 -0.004143 5 6 0 -2.969530 -0.971991 0.208647 6 6 0 -3.165297 0.412463 0.191123 7 1 0 -2.228708 2.343994 -0.029332 8 1 0 -1.549870 -2.581491 0.005110 9 1 0 -3.813575 -1.637696 0.382872 10 1 0 -4.159834 0.824637 0.350029 11 16 0 2.020622 -0.312797 0.493661 12 8 0 1.454283 1.273365 0.421270 13 8 0 3.260835 -0.427294 -0.257523 14 6 0 0.387574 1.640678 -0.450369 15 1 0 0.171547 2.693324 -0.170519 16 1 0 0.740537 1.601083 -1.499172 17 6 0 0.752731 -1.198359 -0.505994 18 1 0 0.828782 -2.282127 -0.299798 19 1 0 1.018357 -1.092716 -1.580404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4136689 0.6889805 0.5654677 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 340.7083097902 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001715 -0.000254 0.001897 Ang= 0.29 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) = -0.778833421542E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 -0.003889438 -0.001923418 -0.001345497 2 6 0.007408134 -0.006077795 0.001702541 3 6 0.006038619 0.005913043 0.000927832 4 6 -0.003476286 0.002657260 -0.000711416 5 6 0.000661392 0.000274530 0.000450407 6 6 0.000757063 -0.000326595 0.000290410 7 1 -0.000158093 -0.000137750 0.000083100 8 1 -0.000171964 0.000165683 0.000021415 9 1 0.000105016 0.000243070 -0.000128761 10 1 0.000115633 -0.000205893 -0.000035104 11 16 -0.004293610 0.000075261 -0.006559493 12 8 -0.000951061 -0.001403173 -0.001989426 13 8 0.003330731 0.001204962 0.004863829 14 6 -0.005378744 0.002122791 0.002199827 15 1 0.001987441 0.000975842 -0.000302031 16 1 0.000378472 -0.000716272 -0.000064830 17 6 -0.001431162 -0.002493469 0.001010589 18 1 0.000687391 -0.001128386 -0.000385101 19 1 -0.001719534 0.000780307 -0.000028292 ------------------------------------------------------------------- Cartesian Forces: Max 0.007408134 RMS 0.002555383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005550921 RMS 0.001333437 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -7.66D-04 DEPred=-7.07D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 4.0363D+00 6.5014D-01 Trust test= 1.08D+00 RLast= 2.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00369 0.00475 0.01085 0.01180 Eigenvalues --- 0.01643 0.02157 0.02271 0.02304 0.02645 Eigenvalues --- 0.03012 0.03360 0.03986 0.04378 0.04851 Eigenvalues --- 0.05502 0.08683 0.09283 0.09585 0.10709 Eigenvalues --- 0.10944 0.11092 0.11252 0.11422 0.12849 Eigenvalues --- 0.14379 0.14681 0.14800 0.16303 0.17682 Eigenvalues --- 0.18989 0.21629 0.23687 0.26287 0.26553 Eigenvalues --- 0.27558 0.27946 0.27995 0.28239 0.28864 Eigenvalues --- 0.30893 0.37561 0.38557 0.39597 0.40866 Eigenvalues --- 0.50206 0.66607 0.67152 0.70599 0.79540 Eigenvalues --- 2.14324 RFO step: Lambda=-5.34601351D-04 EMin= 2.90504803D-03 Quartic linear search produced a step of 0.15637. Iteration 1 RMS(Cart)= 0.01818632 RMS(Int)= 0.00041073 Iteration 2 RMS(Cart)= 0.00041923 RMS(Int)= 0.00011970 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63698 0.00360 0.00037 0.00772 0.00808 2.64506 R2 2.64311 -0.00030 -0.00070 -0.00191 -0.00258 2.64053 R3 2.05885 0.00014 0.00034 -0.00034 0.00000 2.05885 R4 2.65131 0.00555 0.00010 0.00062 0.00071 2.65202 R5 2.85612 -0.00405 -0.00156 -0.01126 -0.01282 2.84329 R6 2.64509 0.00344 -0.00007 0.00648 0.00638 2.65148 R7 2.81289 -0.00459 -0.00160 -0.00820 -0.00977 2.80312 R8 2.64183 -0.00042 -0.00056 -0.00164 -0.00218 2.63964 R9 2.05692 0.00017 0.00018 -0.00052 -0.00034 2.05658 R10 2.64247 0.00127 0.00127 -0.00016 0.00115 2.64362 R11 2.05792 0.00004 -0.00003 0.00054 0.00051 2.05843 R12 2.05645 0.00001 -0.00002 0.00060 0.00058 2.05703 R13 3.18568 0.00095 0.00074 0.00853 0.00924 3.19492 R14 2.74857 0.00537 -0.00004 0.00538 0.00533 2.75390 R15 3.47991 -0.00026 -0.00076 0.00064 -0.00007 3.47984 R16 2.69413 0.00089 -0.00234 0.00385 0.00144 2.69557 R17 2.09840 -0.00102 0.00027 -0.00253 -0.00227 2.09613 R18 2.09251 0.00002 -0.00243 -0.00057 -0.00300 2.08952 R19 2.08971 -0.00109 -0.00089 -0.00139 -0.00228 2.08743 R20 2.10098 -0.00060 -0.00050 -0.00074 -0.00124 2.09974 A1 2.09672 -0.00043 0.00054 -0.00203 -0.00153 2.09520 A2 2.09603 0.00037 -0.00017 -0.00004 -0.00020 2.09583 A3 2.09040 0.00006 -0.00037 0.00210 0.00174 2.09215 A4 2.09940 -0.00117 -0.00040 -0.00209 -0.00249 2.09691 A5 2.11078 0.00114 -0.00058 0.00503 0.00460 2.11537 A6 2.07297 0.00002 0.00098 -0.00310 -0.00246 2.07051 A7 2.08409 0.00001 0.00010 0.00282 0.00294 2.08703 A8 2.08467 -0.00022 0.00095 -0.00528 -0.00457 2.08010 A9 2.11429 0.00022 -0.00106 0.00241 0.00153 2.11583 A10 2.09924 -0.00081 0.00040 -0.00376 -0.00343 2.09582 A11 2.09464 0.00058 -0.00027 0.00068 0.00044 2.09508 A12 2.08928 0.00024 -0.00012 0.00308 0.00299 2.09227 A13 2.09629 0.00110 -0.00023 0.00206 0.00183 2.09812 A14 2.09396 -0.00081 0.00049 -0.00194 -0.00146 2.09250 A15 2.09292 -0.00028 -0.00026 -0.00009 -0.00036 2.09257 A16 2.09047 0.00130 -0.00028 0.00291 0.00264 2.09311 A17 2.09704 -0.00089 0.00043 -0.00237 -0.00194 2.09510 A18 2.09568 -0.00041 -0.00015 -0.00055 -0.00071 2.09497 A19 1.91596 -0.00016 -0.00378 -0.00940 -0.01300 1.90296 A20 1.76997 0.00026 0.00284 -0.00344 -0.00105 1.76892 A21 1.84301 -0.00330 -0.00123 0.00544 0.00420 1.84722 A22 2.11768 -0.00041 -0.00166 -0.01600 -0.01827 2.09941 A23 1.92705 -0.00029 0.00522 -0.01484 -0.01007 1.91698 A24 1.95882 0.00165 -0.00286 0.01305 0.01026 1.96908 A25 1.94376 0.00064 0.00506 0.01517 0.02022 1.96398 A26 1.80875 -0.00164 -0.00398 -0.00752 -0.01129 1.79746 A27 1.90855 0.00013 -0.00350 0.00020 -0.00329 1.90526 A28 1.91199 -0.00067 -0.00052 -0.00803 -0.00879 1.90321 A29 1.93252 -0.00012 0.00092 -0.00398 -0.00322 1.92931 A30 1.96924 0.00049 -0.00034 0.00572 0.00545 1.97470 A31 1.93727 -0.00092 -0.00019 0.00119 0.00097 1.93825 A32 1.89941 -0.00095 -0.00095 -0.01004 -0.01091 1.88850 A33 1.89063 0.00171 -0.00098 0.00927 0.00832 1.89895 A34 1.83060 -0.00015 0.00149 -0.00194 -0.00045 1.83015 D1 0.00910 -0.00024 0.00001 -0.00185 -0.00184 0.00726 D2 -3.12256 0.00010 0.00258 0.01606 0.01869 -3.10387 D3 -3.14082 -0.00011 -0.00047 0.00249 0.00200 -3.13881 D4 0.01071 0.00023 0.00209 0.02040 0.02253 0.03324 D5 0.00539 0.00015 -0.00227 0.00514 0.00288 0.00827 D6 -3.13857 0.00006 -0.00130 0.00193 0.00063 -3.13794 D7 -3.12791 0.00002 -0.00178 0.00083 -0.00094 -3.12885 D8 0.01132 -0.00007 -0.00082 -0.00238 -0.00320 0.00812 D9 -0.01914 0.00013 0.00348 -0.00407 -0.00059 -0.01973 D10 3.10493 0.00023 0.00200 -0.00796 -0.00596 3.09897 D11 3.11273 -0.00020 0.00098 -0.02155 -0.02055 3.09218 D12 -0.04639 -0.00010 -0.00051 -0.02544 -0.02592 -0.07231 D13 2.25954 -0.00067 0.00186 -0.03601 -0.03415 2.22539 D14 0.25110 0.00055 0.00517 -0.02529 -0.02001 0.23109 D15 -1.89980 -0.00026 0.00414 -0.03570 -0.03165 -1.93145 D16 -0.87226 -0.00032 0.00438 -0.01838 -0.01393 -0.88619 D17 -2.88071 0.00090 0.00769 -0.00766 0.00021 -2.88050 D18 1.25158 0.00009 0.00666 -0.01806 -0.01143 1.24015 D19 0.01482 0.00007 -0.00474 0.00669 0.00195 0.01677 D20 -3.13348 0.00000 -0.00391 0.00604 0.00212 -3.13136 D21 -3.10895 -0.00003 -0.00324 0.01072 0.00749 -3.10145 D22 0.02594 -0.00010 -0.00241 0.01008 0.00767 0.03361 D23 0.82436 0.00059 -0.00458 0.02672 0.02207 0.84643 D24 2.95809 -0.00039 -0.00537 0.01482 0.00942 2.96751 D25 -1.27617 -0.00087 -0.00383 0.01690 0.01308 -1.26309 D26 -2.33507 0.00069 -0.00608 0.02276 0.01662 -2.31845 D27 -0.20134 -0.00029 -0.00688 0.01086 0.00397 -0.19737 D28 1.84759 -0.00077 -0.00534 0.01294 0.00764 1.85522 D29 -0.00046 -0.00015 0.00253 -0.00339 -0.00087 -0.00133 D30 3.13518 0.00001 0.00101 0.00170 0.00270 3.13788 D31 -3.13537 -0.00009 0.00170 -0.00274 -0.00103 -3.13640 D32 0.00027 0.00007 0.00019 0.00235 0.00254 0.00281 D33 -0.00970 0.00003 0.00100 -0.00254 -0.00155 -0.01125 D34 3.13425 0.00012 0.00003 0.00067 0.00071 3.13496 D35 3.13784 -0.00013 0.00251 -0.00762 -0.00512 3.13272 D36 -0.00140 -0.00004 0.00155 -0.00441 -0.00286 -0.00425 D37 1.77953 -0.00348 0.00298 -0.05439 -0.05133 1.72820 D38 -0.16388 0.00016 0.00435 -0.05553 -0.05096 -0.21484 D39 -0.67889 -0.00065 0.00217 0.01374 0.01605 -0.66283 D40 -2.85291 -0.00053 0.00263 0.01617 0.01882 -2.83409 D41 1.44922 -0.00075 0.00188 0.01877 0.02068 1.46990 D42 -2.67731 0.00058 0.00559 0.02351 0.02925 -2.64806 D43 1.43185 0.00070 0.00606 0.02594 0.03202 1.46387 D44 -0.54920 0.00047 0.00530 0.02854 0.03387 -0.51533 D45 0.91851 0.00009 -0.00770 0.06262 0.05476 0.97327 D46 3.01947 0.00095 -0.01066 0.06627 0.05549 3.07496 D47 -1.22602 -0.00061 -0.01511 0.05324 0.03827 -1.18774 Item Value Threshold Converged? Maximum Force 0.005551 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.077146 0.001800 NO RMS Displacement 0.018350 0.001200 NO Predicted change in Energy=-2.888949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699368 -1.392146 -0.032810 2 6 0 0.502052 -0.686206 0.099139 3 6 0 0.500695 0.717052 0.079907 4 6 0 -0.708797 1.406114 -0.096199 5 6 0 -1.905028 0.697589 -0.231049 6 6 0 -1.903087 -0.700832 -0.192862 7 1 0 -0.697454 -2.481500 -0.015140 8 1 0 -0.717240 2.494072 -0.121862 9 1 0 -2.842666 1.235767 -0.364151 10 1 0 -2.837777 -1.249853 -0.292052 11 16 0 3.091784 0.747964 -0.810839 12 8 0 2.736952 -0.903755 -0.745200 13 8 0 4.351127 0.991336 -0.119061 14 6 0 1.818312 -1.404247 0.224504 15 1 0 1.747094 -2.481045 -0.032046 16 1 0 2.262415 -1.301956 1.231943 17 6 0 1.778564 1.444279 0.276145 18 1 0 1.698184 2.526570 0.070297 19 1 0 2.116539 1.379485 1.332644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399704 0.000000 3 C 2.429316 1.403391 0.000000 4 C 2.798993 2.425307 1.403100 0.000000 5 C 2.420724 2.796059 2.425815 1.396839 0.000000 6 C 1.397309 2.422843 2.804098 2.423817 1.398943 7 H 1.089499 2.162164 3.416918 3.888475 3.407559 8 H 3.887279 3.413163 2.163765 1.088294 2.156413 9 H 3.407263 3.885326 3.412377 2.157362 1.089273 10 H 2.158760 3.409572 3.892617 3.409556 2.160155 11 S 4.422469 3.097034 2.740096 3.922791 5.030589 12 O 3.543208 2.398962 2.882475 4.198796 4.937270 13 O 5.585332 4.204419 3.865313 5.076948 6.264049 14 C 2.530824 1.504606 2.501386 3.793054 4.299826 15 H 2.677850 2.188330 3.434220 4.598426 4.845752 16 H 3.221784 2.182034 2.916717 4.233876 4.848310 17 C 3.779009 2.489936 1.483346 2.515366 3.792578 18 H 4.595130 3.428336 2.169890 2.660207 4.052051 19 H 4.180399 2.897444 2.149213 3.166201 4.368423 6 7 8 9 10 6 C 0.000000 7 H 2.157757 0.000000 8 H 3.408619 4.976756 0.000000 9 H 2.159297 4.306021 2.481828 0.000000 10 H 1.088535 2.484877 4.306114 2.486671 0.000000 11 S 5.237331 5.041914 4.246440 5.971196 6.278543 12 O 4.677202 3.849339 4.885205 5.987896 5.603814 13 O 6.479512 6.128586 5.286452 7.202116 7.532144 14 C 3.810223 2.747177 4.663249 5.388961 4.687199 15 H 4.064338 2.444606 5.552729 5.915309 4.754417 16 H 4.443290 3.421603 5.012082 5.920254 5.323273 17 C 4.286726 4.650510 2.736698 4.670035 5.375109 18 H 4.842987 5.552219 2.423274 4.740700 5.913341 19 H 4.776220 4.964099 3.374640 5.243423 5.839375 11 12 13 14 15 11 S 0.000000 12 O 1.690678 0.000000 13 O 1.457303 2.566901 0.000000 14 C 2.706599 1.426435 3.503143 0.000000 15 H 3.583464 1.994054 4.341197 1.109227 0.000000 16 H 3.010479 2.071918 3.383359 1.105724 1.803739 17 C 1.841449 2.734029 2.641861 2.849271 3.937529 18 H 2.425275 3.675759 3.070978 3.935674 5.008899 19 H 2.438122 3.148894 2.692859 3.010993 4.111272 16 17 18 19 16 H 0.000000 17 C 2.947790 0.000000 18 H 4.040468 1.104621 0.000000 19 H 2.687293 1.111132 1.756230 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 -2.072901 1.270440 -0.042225 2 6 0 -0.795964 0.736232 -0.250129 3 6 0 -0.603251 -0.653824 -0.239484 4 6 0 -1.693753 -1.502363 0.004397 5 6 0 -2.965741 -0.964874 0.214903 6 6 0 -3.158350 0.420430 0.185273 7 1 0 -2.221818 2.349657 -0.053275 8 1 0 -1.551003 -2.581079 0.023824 9 1 0 -3.810790 -1.626654 0.400527 10 1 0 -4.151973 0.835841 0.343559 11 16 0 2.016281 -0.326040 0.494502 12 8 0 1.434468 1.261007 0.460364 13 8 0 3.253264 -0.395308 -0.272838 14 6 0 0.399162 1.628273 -0.449568 15 1 0 0.196143 2.685578 -0.182598 16 1 0 0.791772 1.585903 -1.482374 17 6 0 0.748333 -1.198735 -0.516264 18 1 0 0.830008 -2.281350 -0.312640 19 1 0 1.010100 -1.090317 -1.590666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4157474 0.6914095 0.5684264 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 340.9656908401 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001108 0.000447 0.000473 Ang= -0.15 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) = -0.782317295204E-01 A.U. after 15 cycles NFock= 14 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 -0.001062592 -0.000263831 -0.000494923 2 6 0.001095842 -0.005269252 0.000768486 3 6 0.001353118 0.004882561 0.001191393 4 6 -0.001455390 0.000734016 -0.000314251 5 6 0.000537752 0.000895202 0.000100757 6 6 0.000497978 -0.000829483 0.000213111 7 1 0.000023840 0.000065378 -0.000044287 8 1 -0.000100692 -0.000003535 0.000065202 9 1 0.000047019 0.000085337 0.000000548 10 1 0.000055476 -0.000051856 0.000001038 11 16 -0.001698705 -0.001566385 -0.005581116 12 8 0.000201199 0.001633891 -0.002367203 13 8 0.001366984 0.001247325 0.003843209 14 6 -0.001675362 -0.001035746 0.001351020 15 1 0.000622342 -0.000182825 -0.000105004 16 1 -0.000382477 -0.000154735 0.001052291 17 6 0.001674981 -0.000625041 0.000289615 18 1 0.000094535 -0.000129707 -0.000165274 19 1 -0.001195849 0.000568686 0.000195389 ------------------------------------------------------------------- Cartesian Forces: Max 0.005581116 RMS 0.001558787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004897140 RMS 0.000921665 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 Update second derivatives using D2CorX and points 15 16 17 18 DE= -3.48D-04 DEPred=-2.89D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 4.0363D+00 4.7652D-01 Trust test= 1.21D+00 RLast= 1.59D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00357 0.00492 0.01087 0.01181 Eigenvalues --- 0.01631 0.02064 0.02274 0.02301 0.02649 Eigenvalues --- 0.03010 0.03394 0.04009 0.04405 0.04479 Eigenvalues --- 0.05648 0.08872 0.09362 0.09642 0.10147 Eigenvalues --- 0.10942 0.11064 0.11250 0.11445 0.12818 Eigenvalues --- 0.14314 0.14429 0.14828 0.15197 0.17846 Eigenvalues --- 0.18419 0.21770 0.24154 0.26300 0.26656 Eigenvalues --- 0.27557 0.27974 0.28017 0.28168 0.28888 Eigenvalues --- 0.30944 0.38212 0.38775 0.39904 0.43393 Eigenvalues --- 0.52751 0.66615 0.68460 0.70690 0.79965 Eigenvalues --- 1.99772 RFO step: Lambda=-2.57408921D-04 EMin= 2.92823550D-03 Quartic linear search produced a step of 0.29124. Iteration 1 RMS(Cart)= 0.02370262 RMS(Int)= 0.00034215 Iteration 2 RMS(Cart)= 0.00042561 RMS(Int)= 0.00009826 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64506 0.00044 0.00235 -0.00119 0.00114 2.64620 R2 2.64053 -0.00029 -0.00075 -0.00082 -0.00155 2.63898 R3 2.05885 -0.00007 0.00000 0.00014 0.00014 2.05900 R4 2.65202 0.00490 0.00021 0.00786 0.00803 2.66005 R5 2.84329 -0.00074 -0.00373 -0.00735 -0.01104 2.83225 R6 2.65148 0.00105 0.00186 0.00061 0.00244 2.65391 R7 2.80312 -0.00067 -0.00285 -0.00331 -0.00620 2.79692 R8 2.63964 -0.00046 -0.00064 -0.00070 -0.00132 2.63832 R9 2.05658 0.00000 -0.00010 0.00020 0.00010 2.05668 R10 2.64362 0.00120 0.00033 0.00120 0.00158 2.64520 R11 2.05843 0.00000 0.00015 -0.00020 -0.00005 2.05837 R12 2.05703 -0.00002 0.00017 -0.00023 -0.00006 2.05697 R13 3.19492 0.00012 0.00269 -0.00505 -0.00235 3.19257 R14 2.75390 0.00321 0.00155 0.00348 0.00504 2.75894 R15 3.47984 0.00036 -0.00002 0.00044 0.00037 3.48021 R16 2.69557 0.00284 0.00042 0.00429 0.00475 2.70033 R17 2.09613 0.00016 -0.00066 -0.00024 -0.00090 2.09523 R18 2.08952 0.00079 -0.00087 0.00226 0.00139 2.09090 R19 2.08743 -0.00010 -0.00066 0.00107 0.00041 2.08784 R20 2.09974 -0.00021 -0.00036 -0.00121 -0.00157 2.09816 A1 2.09520 -0.00017 -0.00044 0.00194 0.00143 2.09662 A2 2.09583 0.00007 -0.00006 -0.00081 -0.00083 2.09500 A3 2.09215 0.00010 0.00051 -0.00113 -0.00059 2.09156 A4 2.09691 -0.00045 -0.00072 -0.00052 -0.00128 2.09563 A5 2.11537 0.00088 0.00134 -0.00261 -0.00111 2.11427 A6 2.07051 -0.00043 -0.00072 0.00306 0.00213 2.07264 A7 2.08703 -0.00035 0.00086 -0.00296 -0.00209 2.08494 A8 2.08010 0.00014 -0.00133 0.00911 0.00750 2.08760 A9 2.11583 0.00022 0.00045 -0.00597 -0.00529 2.11054 A10 2.09582 -0.00031 -0.00100 0.00240 0.00132 2.09714 A11 2.09508 0.00025 0.00013 -0.00048 -0.00031 2.09477 A12 2.09227 0.00006 0.00087 -0.00192 -0.00101 2.09126 A13 2.09812 0.00060 0.00053 -0.00009 0.00044 2.09856 A14 2.09250 -0.00040 -0.00043 -0.00007 -0.00050 2.09200 A15 2.09257 -0.00020 -0.00010 0.00016 0.00005 2.09262 A16 2.09311 0.00069 0.00077 -0.00044 0.00033 2.09344 A17 2.09510 -0.00042 -0.00056 0.00015 -0.00042 2.09468 A18 2.09497 -0.00027 -0.00021 0.00030 0.00009 2.09506 A19 1.90296 0.00051 -0.00379 -0.00581 -0.00945 1.89351 A20 1.76892 0.00034 -0.00030 0.00374 0.00294 1.77187 A21 1.84722 -0.00391 0.00122 -0.00014 0.00113 1.84835 A22 2.09941 0.00054 -0.00532 0.00603 0.00035 2.09977 A23 1.91698 -0.00033 -0.00293 0.00059 -0.00252 1.91445 A24 1.96908 0.00084 0.00299 0.00601 0.00902 1.97810 A25 1.96398 -0.00068 0.00589 0.00169 0.00755 1.97153 A26 1.79746 -0.00013 -0.00329 -0.00431 -0.00749 1.78997 A27 1.90526 0.00054 -0.00096 -0.00141 -0.00232 1.90294 A28 1.90321 -0.00018 -0.00256 -0.00327 -0.00595 1.89726 A29 1.92931 0.00003 -0.00094 0.01455 0.01324 1.94255 A30 1.97470 0.00002 0.00159 -0.00539 -0.00364 1.97105 A31 1.93825 -0.00068 0.00028 0.00077 0.00108 1.93932 A32 1.88850 -0.00023 -0.00318 -0.00667 -0.00968 1.87882 A33 1.89895 0.00103 0.00242 -0.00312 -0.00068 1.89827 A34 1.83015 -0.00013 -0.00013 -0.00123 -0.00141 1.82874 D1 0.00726 -0.00026 -0.00054 -0.01420 -0.01474 -0.00748 D2 -3.10387 -0.00007 0.00544 -0.01157 -0.00610 -3.10998 D3 -3.13881 -0.00014 0.00058 -0.01313 -0.01255 3.13182 D4 0.03324 0.00005 0.00656 -0.01050 -0.00391 0.02932 D5 0.00827 0.00013 0.00084 0.00038 0.00123 0.00950 D6 -3.13794 0.00009 0.00018 0.00043 0.00062 -3.13732 D7 -3.12885 0.00002 -0.00027 -0.00069 -0.00096 -3.12981 D8 0.00812 -0.00003 -0.00093 -0.00064 -0.00156 0.00656 D9 -0.01973 0.00018 -0.00017 0.02080 0.02061 0.00088 D10 3.09897 0.00054 -0.00174 0.02944 0.02774 3.12671 D11 3.09218 0.00002 -0.00599 0.01814 0.01212 3.10430 D12 -0.07231 0.00038 -0.00755 0.02678 0.01925 -0.05306 D13 2.22539 0.00030 -0.00995 -0.00117 -0.01108 2.21432 D14 0.23109 0.00017 -0.00583 0.00026 -0.00552 0.22557 D15 -1.93145 0.00029 -0.00922 -0.00140 -0.01070 -1.94215 D16 -0.88619 0.00049 -0.00406 0.00149 -0.00249 -0.88868 D17 -2.88050 0.00036 0.00006 0.00291 0.00307 -2.87743 D18 1.24015 0.00048 -0.00333 0.00125 -0.00211 1.23804 D19 0.01677 0.00001 0.00057 -0.01364 -0.01307 0.00370 D20 -3.13136 0.00002 0.00062 -0.01337 -0.01275 3.13908 D21 -3.10145 -0.00035 0.00218 -0.02266 -0.02047 -3.12192 D22 0.03361 -0.00034 0.00223 -0.02239 -0.02014 0.01346 D23 0.84643 -0.00004 0.00643 -0.04587 -0.03954 0.80689 D24 2.96751 -0.00030 0.00274 -0.04764 -0.04498 2.92253 D25 -1.26309 -0.00091 0.00381 -0.05223 -0.04842 -1.31151 D26 -2.31845 0.00031 0.00484 -0.03704 -0.03226 -2.35071 D27 -0.19737 0.00006 0.00116 -0.03881 -0.03769 -0.23506 D28 1.85522 -0.00055 0.00222 -0.04340 -0.04114 1.81408 D29 -0.00133 -0.00014 -0.00025 -0.00012 -0.00036 -0.00170 D30 3.13788 -0.00003 0.00079 -0.00077 0.00003 3.13791 D31 -3.13640 -0.00015 -0.00030 -0.00040 -0.00069 -3.13709 D32 0.00281 -0.00004 0.00074 -0.00105 -0.00030 0.00252 D33 -0.01125 0.00005 -0.00045 0.00677 0.00633 -0.00491 D34 3.13496 0.00009 0.00021 0.00672 0.00694 -3.14129 D35 3.13272 -0.00006 -0.00149 0.00742 0.00594 3.13866 D36 -0.00425 -0.00002 -0.00083 0.00737 0.00655 0.00229 D37 1.72820 -0.00348 -0.01495 -0.02186 -0.03681 1.69139 D38 -0.21484 0.00055 -0.01484 -0.02135 -0.03608 -0.25091 D39 -0.66283 -0.00036 0.00468 0.04015 0.04489 -0.61795 D40 -2.83409 -0.00025 0.00548 0.04190 0.04743 -2.78666 D41 1.46990 -0.00050 0.00602 0.04835 0.05434 1.52424 D42 -2.64806 0.00030 0.00852 0.04507 0.05367 -2.59439 D43 1.46387 0.00040 0.00932 0.04683 0.05621 1.52008 D44 -0.51533 0.00015 0.00986 0.05327 0.06312 -0.45221 D45 0.97327 -0.00047 0.01595 0.00195 0.01780 0.99107 D46 3.07496 0.00029 0.01616 0.00686 0.02297 3.09793 D47 -1.18774 0.00024 0.01115 0.00039 0.01156 -1.17618 Item Value Threshold Converged? Maximum Force 0.004897 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.121690 0.001800 NO RMS Displacement 0.023665 0.001200 NO Predicted change in Energy=-1.524216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697169 -1.393377 -0.043121 2 6 0 0.504227 -0.688510 0.100649 3 6 0 0.502653 0.719016 0.082921 4 6 0 -0.711340 1.406338 -0.078703 5 6 0 -1.906024 0.697050 -0.216001 6 6 0 -1.901226 -0.702571 -0.195499 7 1 0 -0.694125 -2.482936 -0.038458 8 1 0 -0.723477 2.494545 -0.091396 9 1 0 -2.845281 1.235058 -0.337641 10 1 0 -2.834535 -1.252286 -0.303113 11 16 0 3.107402 0.740760 -0.798754 12 8 0 2.732123 -0.905693 -0.748294 13 8 0 4.353167 0.954313 -0.068019 14 6 0 1.813899 -1.406499 0.225337 15 1 0 1.751157 -2.482753 -0.033626 16 1 0 2.265464 -1.309196 1.230758 17 6 0 1.775806 1.453970 0.254738 18 1 0 1.690414 2.527028 0.005901 19 1 0 2.109166 1.434432 1.313633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400307 0.000000 3 C 2.432624 1.407638 0.000000 4 C 2.799977 2.428612 1.404391 0.000000 5 C 2.420971 2.798098 2.427254 1.396141 0.000000 6 C 1.396490 2.423656 2.806611 2.424246 1.399779 7 H 1.089573 2.162258 3.420454 3.889520 3.407716 8 H 3.888310 3.417013 2.164783 1.088349 2.155211 9 H 3.407315 3.887341 3.413479 2.156407 1.089245 10 H 2.157739 3.410015 3.895110 3.409781 2.160933 11 S 4.427221 3.102944 2.750008 3.942621 5.047371 12 O 3.534848 2.394033 2.881169 4.201342 4.936044 13 O 5.569395 4.188276 3.860649 5.084651 6.266224 14 C 2.525411 1.498765 2.501492 3.792271 4.296222 15 H 2.679763 2.189103 3.438557 4.603363 4.849678 16 H 3.225995 2.182740 2.922101 4.236764 4.849685 17 C 3.783082 2.496173 1.480067 2.509850 3.788192 18 H 4.590483 3.428659 2.164629 2.651703 4.041340 19 H 4.208657 2.924729 2.146475 3.145575 4.359502 6 7 8 9 10 6 C 0.000000 7 H 2.156723 0.000000 8 H 3.408736 4.977849 0.000000 9 H 2.160058 4.305864 2.479717 0.000000 10 H 1.088501 2.483123 4.305826 2.487607 0.000000 11 S 5.247236 5.042011 4.272207 5.990943 6.286853 12 O 4.670628 3.838064 4.892269 5.988229 5.595177 13 O 6.471395 6.106612 5.305203 7.208965 7.522461 14 C 3.804572 2.741985 4.664412 5.385418 4.680917 15 H 4.066344 2.445286 5.558835 5.919611 4.755549 16 H 4.445617 3.427497 5.015008 5.920542 5.325973 17 C 4.286485 4.656796 2.729289 4.664042 5.374968 18 H 4.834331 5.548669 2.416069 4.728609 5.903717 19 H 4.788267 5.003235 3.334937 5.226184 5.854272 11 12 13 14 15 11 S 0.000000 12 O 1.689435 0.000000 13 O 1.459969 2.559332 0.000000 14 C 2.707885 1.428951 3.479566 0.000000 15 H 3.579925 1.990017 4.311040 1.108748 0.000000 16 H 3.005013 2.072977 3.341976 1.106458 1.800115 17 C 1.841647 2.736535 2.645112 2.860874 3.947348 18 H 2.417866 3.665725 3.093405 3.941578 5.010306 19 H 2.437178 3.180535 2.678623 3.056544 4.157838 16 17 18 19 16 H 0.000000 17 C 2.971106 0.000000 18 H 4.067871 1.104837 0.000000 19 H 2.749326 1.110301 1.754788 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 -2.066359 1.275810 -0.039663 2 6 0 -0.791821 0.736190 -0.252319 3 6 0 -0.604526 -0.658817 -0.234402 4 6 0 -1.704714 -1.500472 -0.003067 5 6 0 -2.973571 -0.955626 0.202742 6 6 0 -3.156780 0.431954 0.181869 7 1 0 -2.209020 2.355992 -0.044592 8 1 0 -1.570772 -2.580463 0.010403 9 1 0 -3.824141 -1.613012 0.378322 10 1 0 -4.147427 0.853246 0.343005 11 16 0 2.025855 -0.326486 0.495801 12 8 0 1.431943 1.254850 0.466887 13 8 0 3.245229 -0.377839 -0.305447 14 6 0 0.401047 1.621272 -0.452292 15 1 0 0.210116 2.681554 -0.190244 16 1 0 0.803443 1.577182 -1.482042 17 6 0 0.743424 -1.218914 -0.479189 18 1 0 0.816340 -2.291815 -0.225749 19 1 0 1.010221 -1.163372 -1.555526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4171949 0.6908922 0.5678522 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 340.9480552465 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001506 -0.000153 0.000869 Ang= 0.20 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) = -0.783993912632E-01 A.U. after 15 cycles NFock= 14 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 -0.000403811 -0.000061888 0.000206282 2 6 -0.001588412 -0.000421351 -0.000067979 3 6 -0.001310604 0.000667584 0.000397802 4 6 -0.000430473 0.000124598 -0.000282712 5 6 0.000213135 -0.000069107 0.000270910 6 6 0.000064423 0.000185133 0.000006514 7 1 0.000066841 0.000038978 0.000036422 8 1 0.000004355 -0.000024563 -0.000079292 9 1 -0.000011591 0.000009908 -0.000047995 10 1 -0.000012773 0.000024943 0.000030107 11 16 -0.000154213 -0.002530348 -0.004184891 12 8 -0.000152626 0.001737776 -0.002269723 13 8 -0.000515787 0.001543827 0.002877641 14 6 0.002468159 -0.001774739 0.000866266 15 1 -0.000141730 -0.000608686 -0.000058725 16 1 -0.000753533 0.000218344 0.000910265 17 6 0.003639245 0.000383320 0.000650621 18 1 -0.000054605 0.000324764 -0.000006019 19 1 -0.000926000 0.000231506 0.000744506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004184891 RMS 0.001154553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004401880 RMS 0.000747051 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 15 16 17 18 19 DE= -1.68D-04 DEPred=-1.52D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 4.0363D+00 5.6720D-01 Trust test= 1.10D+00 RLast= 1.89D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00252 0.00444 0.00476 0.01089 0.01180 Eigenvalues --- 0.01648 0.02040 0.02273 0.02302 0.02650 Eigenvalues --- 0.03014 0.03418 0.03967 0.04377 0.04429 Eigenvalues --- 0.05551 0.08873 0.08939 0.09372 0.10090 Eigenvalues --- 0.10942 0.11083 0.11248 0.11462 0.12552 Eigenvalues --- 0.13719 0.14393 0.14751 0.15110 0.17851 Eigenvalues --- 0.18270 0.21737 0.23847 0.26302 0.26631 Eigenvalues --- 0.27561 0.27892 0.27973 0.28107 0.28865 Eigenvalues --- 0.30838 0.37930 0.38568 0.39490 0.43265 Eigenvalues --- 0.49838 0.66607 0.69959 0.75257 0.88670 Eigenvalues --- 1.85809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-7.01348940D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16591 -0.16591 Iteration 1 RMS(Cart)= 0.03159873 RMS(Int)= 0.00059345 Iteration 2 RMS(Cart)= 0.00072205 RMS(Int)= 0.00016486 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64620 0.00015 0.00019 -0.00079 -0.00063 2.64557 R2 2.63898 0.00005 -0.00026 -0.00011 -0.00032 2.63866 R3 2.05900 -0.00004 0.00002 0.00018 0.00021 2.05920 R4 2.66005 0.00118 0.00133 0.00496 0.00624 2.66629 R5 2.83225 0.00202 -0.00183 -0.00277 -0.00459 2.82767 R6 2.65391 0.00024 0.00040 -0.00131 -0.00095 2.65297 R7 2.79692 0.00155 -0.00103 -0.00282 -0.00383 2.79309 R8 2.63832 -0.00020 -0.00022 -0.00040 -0.00058 2.63774 R9 2.05668 -0.00002 0.00002 0.00001 0.00003 2.05671 R10 2.64520 -0.00004 0.00026 -0.00053 -0.00020 2.64500 R11 2.05837 0.00002 -0.00001 0.00016 0.00015 2.05852 R12 2.05697 0.00000 -0.00001 0.00003 0.00002 2.05699 R13 3.19257 -0.00037 -0.00039 -0.00160 -0.00201 3.19056 R14 2.75894 0.00123 0.00084 0.00302 0.00385 2.76280 R15 3.48021 0.00018 0.00006 -0.00040 -0.00036 3.47985 R16 2.70033 0.00213 0.00079 0.00523 0.00603 2.70636 R17 2.09523 0.00061 -0.00015 0.00116 0.00101 2.09624 R18 2.09090 0.00054 0.00023 0.00068 0.00091 2.09181 R19 2.08784 0.00032 0.00007 0.00042 0.00049 2.08833 R20 2.09816 0.00043 -0.00026 0.00232 0.00206 2.10022 A1 2.09662 -0.00007 0.00024 0.00094 0.00107 2.09770 A2 2.09500 -0.00004 -0.00014 -0.00056 -0.00065 2.09435 A3 2.09156 0.00011 -0.00010 -0.00038 -0.00042 2.09114 A4 2.09563 -0.00018 -0.00021 -0.00253 -0.00277 2.09287 A5 2.11427 0.00055 -0.00018 0.00071 0.00083 2.11509 A6 2.07264 -0.00037 0.00035 0.00130 0.00125 2.07389 A7 2.08494 -0.00008 -0.00035 0.00130 0.00095 2.08588 A8 2.08760 -0.00004 0.00124 -0.00201 -0.00111 2.08649 A9 2.11054 0.00012 -0.00088 0.00062 0.00008 2.11062 A10 2.09714 -0.00006 0.00022 -0.00055 -0.00045 2.09669 A11 2.09477 0.00004 -0.00005 0.00037 0.00038 2.09516 A12 2.09126 0.00002 -0.00017 0.00016 0.00005 2.09131 A13 2.09856 0.00019 0.00007 0.00020 0.00027 2.09883 A14 2.09200 -0.00010 -0.00008 -0.00031 -0.00039 2.09161 A15 2.09262 -0.00009 0.00001 0.00011 0.00013 2.09275 A16 2.09344 0.00020 0.00005 0.00060 0.00066 2.09410 A17 2.09468 -0.00007 -0.00007 -0.00046 -0.00054 2.09414 A18 2.09506 -0.00013 0.00001 -0.00014 -0.00013 2.09493 A19 1.89351 0.00096 -0.00157 0.00076 -0.00059 1.89292 A20 1.77187 0.00061 0.00049 -0.00147 -0.00183 1.77004 A21 1.84835 -0.00440 0.00019 0.00090 0.00120 1.84955 A22 2.09977 -0.00010 0.00006 -0.00636 -0.00706 2.09271 A23 1.91445 0.00010 -0.00042 -0.00312 -0.00398 1.91047 A24 1.97810 0.00015 0.00150 -0.00033 0.00133 1.97943 A25 1.97153 -0.00114 0.00125 0.00784 0.00910 1.98063 A26 1.78997 0.00027 -0.00124 -0.00245 -0.00350 1.78647 A27 1.90294 0.00058 -0.00039 -0.00065 -0.00093 1.90201 A28 1.89726 0.00021 -0.00099 -0.00235 -0.00340 1.89386 A29 1.94255 0.00005 0.00220 0.00655 0.00827 1.95082 A30 1.97105 -0.00017 -0.00060 0.00404 0.00362 1.97467 A31 1.93932 -0.00060 0.00018 -0.00647 -0.00622 1.93310 A32 1.87882 -0.00001 -0.00161 -0.00560 -0.00699 1.87183 A33 1.89827 0.00086 -0.00011 0.00365 0.00360 1.90187 A34 1.82874 -0.00008 -0.00023 -0.00264 -0.00293 1.82581 D1 -0.00748 0.00002 -0.00245 0.01538 0.01292 0.00544 D2 -3.10998 0.00000 -0.00101 0.03103 0.03005 -3.07992 D3 3.13182 0.00005 -0.00208 0.01523 0.01313 -3.13824 D4 0.02932 0.00003 -0.00065 0.03089 0.03026 0.05958 D5 0.00950 0.00007 0.00020 0.00348 0.00367 0.01317 D6 -3.13732 0.00003 0.00010 0.00234 0.00243 -3.13488 D7 -3.12981 0.00003 -0.00016 0.00362 0.00347 -3.12634 D8 0.00656 0.00000 -0.00026 0.00249 0.00223 0.00879 D9 0.00088 -0.00014 0.00342 -0.02762 -0.02421 -0.02334 D10 3.12671 0.00000 0.00460 -0.03412 -0.02947 3.09723 D11 3.10430 -0.00010 0.00201 -0.04291 -0.04095 3.06335 D12 -0.05306 0.00004 0.00319 -0.04941 -0.04621 -0.09927 D13 2.21432 0.00040 -0.00184 0.01269 0.01094 2.22526 D14 0.22557 -0.00008 -0.00092 0.01787 0.01699 0.24256 D15 -1.94215 0.00043 -0.00177 0.01498 0.01310 -1.92905 D16 -0.88868 0.00037 -0.00041 0.02823 0.02798 -0.86070 D17 -2.87743 -0.00011 0.00051 0.03341 0.03403 -2.84340 D18 1.23804 0.00041 -0.00035 0.03052 0.03014 1.26818 D19 0.00370 0.00019 -0.00217 0.02121 0.01907 0.02277 D20 3.13908 0.00012 -0.00212 0.01873 0.01663 -3.12747 D21 -3.12192 0.00005 -0.00340 0.02782 0.02441 -3.09751 D22 0.01346 -0.00002 -0.00334 0.02534 0.02198 0.03544 D23 0.80689 0.00004 -0.00656 0.01420 0.00744 0.81433 D24 2.92253 -0.00006 -0.00746 0.01459 0.00702 2.92956 D25 -1.31151 -0.00068 -0.00803 0.00950 0.00146 -1.31005 D26 -2.35071 0.00018 -0.00535 0.00761 0.00211 -2.34859 D27 -0.23506 0.00008 -0.00625 0.00800 0.00169 -0.23337 D28 1.81408 -0.00054 -0.00683 0.00291 -0.00386 1.81022 D29 -0.00170 -0.00011 -0.00006 -0.00253 -0.00259 -0.00429 D30 3.13791 -0.00005 0.00000 -0.00139 -0.00139 3.13652 D31 -3.13709 -0.00005 -0.00011 -0.00005 -0.00016 -3.13725 D32 0.00252 0.00001 -0.00005 0.00108 0.00103 0.00355 D33 -0.00491 -0.00002 0.00105 -0.00993 -0.00889 -0.01381 D34 -3.14129 0.00002 0.00115 -0.00879 -0.00765 3.13425 D35 3.13866 -0.00008 0.00099 -0.01106 -0.01009 3.12858 D36 0.00229 -0.00004 0.00109 -0.00993 -0.00884 -0.00655 D37 1.69139 -0.00376 -0.00611 -0.06517 -0.07133 1.62006 D38 -0.25091 0.00052 -0.00599 -0.06580 -0.07166 -0.32257 D39 -0.61795 -0.00034 0.00745 0.04047 0.04796 -0.56998 D40 -2.78666 -0.00016 0.00787 0.03499 0.04288 -2.74378 D41 1.52424 -0.00048 0.00902 0.03911 0.04805 1.57229 D42 -2.59439 -0.00012 0.00891 0.03991 0.04892 -2.54547 D43 1.52008 0.00006 0.00933 0.03443 0.04384 1.56392 D44 -0.45221 -0.00026 0.01047 0.03855 0.04901 -0.40319 D45 0.99107 -0.00046 0.00295 0.04151 0.04423 1.03529 D46 3.09793 -0.00009 0.00381 0.03832 0.04201 3.13994 D47 -1.17618 0.00051 0.00192 0.03420 0.03610 -1.14008 Item Value Threshold Converged? Maximum Force 0.004402 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.145122 0.001800 NO RMS Displacement 0.031544 0.001200 NO Predicted change in Energy=-1.041407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698013 -1.392810 -0.015325 2 6 0 0.506093 -0.688864 0.105158 3 6 0 0.502434 0.721761 0.075489 4 6 0 -0.709970 1.406578 -0.103425 5 6 0 -1.905181 0.695646 -0.223399 6 6 0 -1.902014 -0.703057 -0.171313 7 1 0 -0.697150 -2.482185 0.010555 8 1 0 -0.721048 2.494243 -0.140851 9 1 0 -2.843794 1.232017 -0.357324 10 1 0 -2.837013 -1.253555 -0.258401 11 16 0 3.124596 0.755403 -0.771807 12 8 0 2.714592 -0.882316 -0.791037 13 8 0 4.350233 0.916562 0.008776 14 6 0 1.816782 -1.405182 0.194650 15 1 0 1.753691 -2.476472 -0.086176 16 1 0 2.293077 -1.330549 1.191089 17 6 0 1.770733 1.457972 0.259895 18 1 0 1.690446 2.531117 0.008593 19 1 0 2.083808 1.442378 1.326162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399974 0.000000 3 C 2.433254 1.410941 0.000000 4 C 2.800799 2.431706 1.403890 0.000000 5 C 2.421197 2.799832 2.426237 1.395833 0.000000 6 C 1.396320 2.423967 2.805777 2.424075 1.399676 7 H 1.089683 2.161653 3.421766 3.890454 3.407739 8 H 3.889147 3.420316 2.164579 1.088364 2.154979 9 H 3.407500 3.889141 3.412467 2.155955 1.089323 10 H 2.157266 3.409898 3.894259 3.409492 2.160768 11 S 4.449654 3.116333 2.755862 3.946473 5.059938 12 O 3.536694 2.391246 2.866631 4.176059 4.914721 13 O 5.551447 4.167025 3.853305 5.085112 6.263619 14 C 2.523576 1.496337 2.503117 3.792007 4.294327 15 H 2.681454 2.188299 3.438092 4.598696 4.844431 16 H 3.225822 2.187308 2.943287 4.264495 4.871510 17 C 3.781192 2.496430 1.478038 2.507694 3.785110 18 H 4.593746 3.432243 2.165552 2.653136 4.043675 19 H 4.192423 2.919286 2.141079 3.138502 4.344051 6 7 8 9 10 6 C 0.000000 7 H 2.156402 0.000000 8 H 3.408567 4.978788 0.000000 9 H 2.160107 4.305661 2.479138 0.000000 10 H 1.088511 2.482113 4.305475 2.487549 0.000000 11 S 5.268254 5.069497 4.267393 6.001719 6.311915 12 O 4.661464 3.852546 4.860814 5.962732 5.589440 13 O 6.461129 6.085027 5.313130 7.210241 7.512476 14 C 3.802150 2.741109 4.664617 5.383350 4.678252 15 H 4.064041 2.452756 5.552956 5.912976 4.753919 16 H 4.455185 3.414877 5.048568 5.945735 5.331488 17 C 4.283113 4.655905 2.728264 4.661102 5.371436 18 H 4.837149 5.552820 2.416401 4.730844 5.907022 19 H 4.767819 4.986657 3.335530 5.211491 5.830383 11 12 13 14 15 11 S 0.000000 12 O 1.688371 0.000000 13 O 1.462009 2.559489 0.000000 14 C 2.704171 1.432142 3.441427 0.000000 15 H 3.576938 1.990350 4.273608 1.109282 0.000000 16 H 2.982545 2.075430 3.267914 1.106940 1.798745 17 C 1.841455 2.733547 2.647642 2.864267 3.949672 18 H 2.412254 3.652370 3.111472 3.942718 5.008885 19 H 2.440624 3.206965 2.673700 3.075747 4.178644 16 17 18 19 16 H 0.000000 17 C 2.985936 0.000000 18 H 4.083371 1.105097 0.000000 19 H 2.784091 1.111389 1.753875 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 -2.068991 1.277274 -0.072225 2 6 0 -0.789946 0.738230 -0.254986 3 6 0 -0.604359 -0.660056 -0.221664 4 6 0 -1.703805 -1.497971 0.023334 5 6 0 -2.975003 -0.950826 0.205094 6 6 0 -3.160669 0.435364 0.149443 7 1 0 -2.214412 2.356832 -0.100818 8 1 0 -1.568116 -2.577078 0.063995 9 1 0 -3.825583 -1.605711 0.390201 10 1 0 -4.154714 0.857719 0.284890 11 16 0 2.039816 -0.337330 0.484707 12 8 0 1.417177 1.231602 0.521705 13 8 0 3.233304 -0.341859 -0.359708 14 6 0 0.407280 1.621262 -0.416007 15 1 0 0.217075 2.677337 -0.134876 16 1 0 0.836284 1.600986 -1.436234 17 6 0 0.739155 -1.223171 -0.471600 18 1 0 0.815646 -2.295030 -0.213712 19 1 0 0.990946 -1.176349 -1.553077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4246464 0.6901574 0.5681917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0170579324 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002137 -0.000128 -0.000095 Ang= -0.25 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) = -0.784952700911E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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 0.000011808 -0.000376507 0.000206683 2 6 -0.002745912 0.002604384 -0.000784165 3 6 -0.001732463 -0.002244864 0.000121859 4 6 -0.000091990 0.000140456 0.000347536 5 6 -0.000307772 -0.000465586 -0.000065950 6 6 -0.000350578 0.000530258 0.000123413 7 1 0.000052173 0.000041709 -0.000125393 8 1 0.000001111 -0.000032339 0.000052824 9 1 -0.000024458 -0.000038002 0.000016045 10 1 -0.000032852 0.000032026 -0.000028688 11 16 0.000807190 -0.002962171 -0.003637197 12 8 -0.000808506 0.001789258 -0.001019874 13 8 -0.001905253 0.001505768 0.002233727 14 6 0.004587978 -0.002566572 0.000483918 15 1 -0.000417404 -0.000452587 0.000054931 16 1 -0.001150923 0.000458459 0.000684790 17 6 0.005177497 0.001624964 0.000987676 18 1 -0.000482029 0.000346838 -0.000009089 19 1 -0.000587617 0.000064508 0.000356953 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177497 RMS 0.001475161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004896785 RMS 0.000835949 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 15 16 17 18 19 20 DE= -9.59D-05 DEPred=-1.04D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 4.0363D+00 6.1484D-01 Trust test= 9.21D-01 RLast= 2.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00206 0.00448 0.00656 0.01085 0.01183 Eigenvalues --- 0.01633 0.02023 0.02269 0.02304 0.02657 Eigenvalues --- 0.03011 0.03456 0.03989 0.04160 0.04400 Eigenvalues --- 0.05549 0.08713 0.09021 0.09757 0.09988 Eigenvalues --- 0.10942 0.11083 0.11245 0.11462 0.12279 Eigenvalues --- 0.13354 0.14391 0.14806 0.15098 0.17932 Eigenvalues --- 0.18349 0.21697 0.23681 0.26299 0.26615 Eigenvalues --- 0.27558 0.27862 0.27968 0.28075 0.28862 Eigenvalues --- 0.30619 0.37077 0.38528 0.39094 0.42258 Eigenvalues --- 0.49401 0.66595 0.69261 0.76183 0.99542 Eigenvalues --- 1.77334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-8.00266498D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88400 0.30897 -0.19297 Iteration 1 RMS(Cart)= 0.01101048 RMS(Int)= 0.00007821 Iteration 2 RMS(Cart)= 0.00008948 RMS(Int)= 0.00003814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64557 0.00033 0.00029 0.00011 0.00041 2.64598 R2 2.63866 0.00034 -0.00026 0.00043 0.00017 2.63883 R3 2.05920 -0.00004 0.00000 -0.00028 -0.00028 2.05892 R4 2.66629 -0.00088 0.00082 0.00047 0.00131 2.66760 R5 2.82767 0.00298 -0.00160 0.00249 0.00093 2.82860 R6 2.65297 0.00039 0.00058 0.00028 0.00085 2.65382 R7 2.79309 0.00295 -0.00075 0.00216 0.00139 2.79448 R8 2.63774 0.00036 -0.00019 0.00029 0.00011 2.63785 R9 2.05671 -0.00003 0.00002 -0.00009 -0.00007 2.05664 R10 2.64500 -0.00044 0.00033 -0.00196 -0.00163 2.64337 R11 2.05852 0.00000 -0.00003 0.00008 0.00005 2.05857 R12 2.05699 0.00001 -0.00001 0.00008 0.00007 2.05705 R13 3.19056 -0.00064 -0.00022 -0.00185 -0.00207 3.18849 R14 2.76280 -0.00024 0.00052 0.00086 0.00139 2.76418 R15 3.47985 -0.00011 0.00011 -0.00035 -0.00029 3.47955 R16 2.70636 0.00092 0.00022 0.00220 0.00246 2.70881 R17 2.09624 0.00045 -0.00029 0.00059 0.00030 2.09654 R18 2.09181 0.00015 0.00016 0.00194 0.00210 2.09391 R19 2.08833 0.00037 0.00002 0.00117 0.00119 2.08952 R20 2.10022 0.00018 -0.00054 0.00084 0.00030 2.10052 A1 2.09770 -0.00003 0.00015 -0.00012 0.00003 2.09773 A2 2.09435 -0.00003 -0.00009 -0.00041 -0.00050 2.09385 A3 2.09114 0.00005 -0.00006 0.00054 0.00047 2.09161 A4 2.09287 0.00028 0.00007 0.00028 0.00036 2.09322 A5 2.11509 0.00019 -0.00031 -0.00169 -0.00200 2.11309 A6 2.07389 -0.00046 0.00027 0.00150 0.00174 2.07563 A7 2.08588 -0.00026 -0.00051 -0.00097 -0.00145 2.08444 A8 2.08649 0.00037 0.00158 0.00273 0.00424 2.09073 A9 2.11062 -0.00010 -0.00103 -0.00173 -0.00273 2.10788 A10 2.09669 0.00018 0.00031 0.00043 0.00074 2.09743 A11 2.09516 -0.00010 -0.00010 -0.00033 -0.00044 2.09472 A12 2.09131 -0.00008 -0.00020 -0.00011 -0.00031 2.09100 A13 2.09883 -0.00005 0.00005 0.00020 0.00026 2.09909 A14 2.09161 0.00007 -0.00005 -0.00035 -0.00040 2.09120 A15 2.09275 -0.00002 0.00000 0.00015 0.00014 2.09289 A16 2.09410 -0.00013 -0.00001 0.00011 0.00010 2.09420 A17 2.09414 0.00011 -0.00002 -0.00028 -0.00030 2.09384 A18 2.09493 0.00002 0.00003 0.00016 0.00019 2.09512 A19 1.89292 0.00120 -0.00175 0.00343 0.00172 1.89464 A20 1.77004 0.00056 0.00078 0.00003 0.00056 1.77060 A21 1.84955 -0.00490 0.00008 -0.00315 -0.00303 1.84652 A22 2.09271 0.00031 0.00089 0.00231 0.00308 2.09579 A23 1.91047 0.00005 -0.00002 -0.00274 -0.00276 1.90772 A24 1.97943 0.00007 0.00159 0.00133 0.00292 1.98235 A25 1.98063 -0.00156 0.00040 -0.00601 -0.00561 1.97502 A26 1.78647 0.00043 -0.00104 0.00290 0.00188 1.78835 A27 1.90201 0.00084 -0.00034 0.00408 0.00372 1.90573 A28 1.89386 0.00043 -0.00075 0.00153 0.00076 1.89462 A29 1.95082 -0.00034 0.00160 0.00470 0.00613 1.95695 A30 1.97467 -0.00046 -0.00112 -0.00252 -0.00360 1.97107 A31 1.93310 -0.00013 0.00093 -0.00214 -0.00118 1.93192 A32 1.87183 0.00058 -0.00106 0.00089 -0.00007 1.87176 A33 1.90187 0.00045 -0.00055 -0.00045 -0.00099 1.90087 A34 1.82581 -0.00003 0.00007 -0.00073 -0.00069 1.82512 D1 0.00544 -0.00008 -0.00434 -0.00087 -0.00521 0.00023 D2 -3.07992 -0.00032 -0.00466 -0.00270 -0.00735 -3.08727 D3 -3.13824 -0.00003 -0.00394 -0.00094 -0.00488 3.14007 D4 0.05958 -0.00027 -0.00427 -0.00276 -0.00702 0.05257 D5 0.01317 0.00003 -0.00019 0.00221 0.00203 0.01520 D6 -3.13488 0.00003 -0.00016 0.00106 0.00090 -3.13398 D7 -3.12634 -0.00003 -0.00059 0.00228 0.00170 -3.12464 D8 0.00879 -0.00003 -0.00056 0.00112 0.00057 0.00936 D9 -0.02334 0.00009 0.00679 -0.00187 0.00490 -0.01844 D10 3.09723 0.00021 0.00877 -0.00029 0.00850 3.10573 D11 3.06335 0.00035 0.00709 -0.00019 0.00687 3.07022 D12 -0.09927 0.00046 0.00907 0.00139 0.01047 -0.08880 D13 2.22526 0.00043 -0.00341 0.00702 0.00362 2.22888 D14 0.24256 -0.00017 -0.00304 0.00440 0.00137 0.24393 D15 -1.92905 0.00048 -0.00358 0.00615 0.00256 -1.92649 D16 -0.86070 0.00017 -0.00373 0.00525 0.00155 -0.85916 D17 -2.84340 -0.00043 -0.00336 0.00263 -0.00071 -2.84411 D18 1.26818 0.00022 -0.00390 0.00438 0.00048 1.26866 D19 0.02277 -0.00004 -0.00473 0.00332 -0.00141 0.02136 D20 -3.12747 -0.00002 -0.00439 0.00225 -0.00213 -3.12961 D21 -3.09751 -0.00016 -0.00678 0.00166 -0.00513 -3.10263 D22 0.03544 -0.00014 -0.00644 0.00059 -0.00585 0.02959 D23 0.81433 -0.00025 -0.00849 -0.01237 -0.02092 0.79341 D24 2.92956 -0.00008 -0.00949 -0.00955 -0.01909 2.91046 D25 -1.31005 -0.00050 -0.00951 -0.01354 -0.02307 -1.33311 D26 -2.34859 -0.00014 -0.00647 -0.01075 -0.01726 -2.36585 D27 -0.23337 0.00004 -0.00747 -0.00793 -0.01543 -0.24880 D28 1.81022 -0.00039 -0.00749 -0.01192 -0.01941 1.79081 D29 -0.00429 -0.00002 0.00023 -0.00202 -0.00180 -0.00608 D30 3.13652 0.00000 0.00017 -0.00131 -0.00114 3.13537 D31 -3.13725 -0.00004 -0.00011 -0.00096 -0.00107 -3.13832 D32 0.00355 -0.00002 -0.00018 -0.00024 -0.00042 0.00313 D33 -0.01381 0.00003 0.00225 -0.00076 0.00149 -0.01232 D34 3.13425 0.00003 0.00223 0.00039 0.00262 3.13687 D35 3.12858 0.00000 0.00232 -0.00148 0.00084 3.12941 D36 -0.00655 0.00001 0.00229 -0.00033 0.00197 -0.00459 D37 1.62006 -0.00381 0.00117 -0.01999 -0.01885 1.60121 D38 -0.32257 0.00096 0.00135 -0.01769 -0.01632 -0.33890 D39 -0.56998 -0.00040 0.00310 0.01879 0.02186 -0.54812 D40 -2.74378 0.00000 0.00418 0.01828 0.02244 -2.72134 D41 1.57229 -0.00048 0.00491 0.01890 0.02376 1.59605 D42 -2.54547 -0.00026 0.00468 0.01610 0.02079 -2.52467 D43 1.56392 0.00013 0.00576 0.01559 0.02138 1.58530 D44 -0.40319 -0.00035 0.00650 0.01621 0.02270 -0.38050 D45 1.03529 -0.00072 -0.00170 0.00712 0.00542 1.04071 D46 3.13994 -0.00038 -0.00044 0.00897 0.00852 -3.13472 D47 -1.14008 0.00064 -0.00196 0.01373 0.01178 -1.12830 Item Value Threshold Converged? Maximum Force 0.004897 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.054022 0.001800 NO RMS Displacement 0.011009 0.001200 NO Predicted change in Energy=-6.270062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697381 -1.393464 -0.020738 2 6 0 0.506976 -0.689760 0.101155 3 6 0 0.503970 0.721611 0.074097 4 6 0 -0.710269 1.405881 -0.097879 5 6 0 -1.905796 0.694900 -0.215047 6 6 0 -1.902103 -0.703161 -0.169348 7 1 0 -0.695577 -2.482826 -0.001356 8 1 0 -0.722245 2.493624 -0.131393 9 1 0 -2.845047 1.231802 -0.342437 10 1 0 -2.837076 -1.253737 -0.256675 11 16 0 3.135365 0.752066 -0.764374 12 8 0 2.716074 -0.882057 -0.791461 13 8 0 4.349376 0.907895 0.036568 14 6 0 1.816351 -1.409325 0.192025 15 1 0 1.754551 -2.480588 -0.089826 16 1 0 2.286162 -1.334583 1.192758 17 6 0 1.771796 1.462485 0.248727 18 1 0 1.686571 2.531670 -0.019995 19 1 0 2.080605 1.466255 1.316509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400190 0.000000 3 C 2.434292 1.411633 0.000000 4 C 2.800437 2.431668 1.404342 0.000000 5 C 2.420596 2.799774 2.427197 1.395889 0.000000 6 C 1.396409 2.424255 2.806854 2.423558 1.398813 7 H 1.089536 2.161417 3.422429 3.889932 3.407086 8 H 3.888742 3.420379 2.164685 1.088325 2.154807 9 H 3.407048 3.889116 3.413166 2.155780 1.089350 10 H 2.157194 3.410102 3.895381 3.409118 2.160139 11 S 4.454911 3.120326 2.761920 3.957346 5.071324 12 O 3.536556 2.390368 2.866068 4.177983 4.917390 13 O 5.547008 4.161816 3.850099 5.085870 6.263853 14 C 2.522770 1.496828 2.505422 3.793842 4.295095 15 H 2.683017 2.190886 3.441642 4.602177 4.847426 16 H 3.221424 2.184697 2.942031 4.260809 4.865514 17 C 3.784956 2.500741 1.478774 2.506788 3.785360 18 H 4.592375 3.432744 2.164189 2.649209 4.039414 19 H 4.205167 2.932882 2.140995 3.129396 4.339590 6 7 8 9 10 6 C 0.000000 7 H 2.156649 0.000000 8 H 3.407776 4.978219 0.000000 9 H 2.159440 4.305231 2.478512 0.000000 10 H 1.088546 2.482311 4.304755 2.487030 0.000000 11 S 5.277104 5.071768 4.279585 6.014441 6.320685 12 O 4.663324 3.850466 4.863430 5.966245 5.591209 13 O 6.459017 6.078649 5.316398 7.211676 7.510242 14 C 3.802126 2.738536 4.667127 5.384220 4.677598 15 H 4.066532 2.451725 5.556890 5.916244 4.755632 16 H 4.449225 3.411032 5.045697 5.939062 5.324938 17 C 4.285131 4.660037 2.725432 4.660249 5.373546 18 H 4.833738 5.551589 2.411691 4.725377 5.903279 19 H 4.772432 5.003918 3.317812 5.202799 5.835825 11 12 13 14 15 11 S 0.000000 12 O 1.687275 0.000000 13 O 1.462742 2.560710 0.000000 14 C 2.706678 1.433443 3.436553 0.000000 15 H 3.579345 1.993018 4.269767 1.109442 0.000000 16 H 2.984228 2.080080 3.259192 1.108051 1.800266 17 C 1.841301 2.733227 2.645090 2.872715 3.957618 18 H 2.412487 3.648091 3.119355 3.948827 5.013205 19 H 2.439807 3.218995 2.664082 3.098912 4.202577 16 17 18 19 16 H 0.000000 17 C 2.996558 0.000000 18 H 4.096119 1.105727 0.000000 19 H 2.811096 1.111546 1.754028 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 -2.068461 1.278300 -0.070782 2 6 0 -0.789512 0.737728 -0.251351 3 6 0 -0.604764 -0.661328 -0.216435 4 6 0 -1.707689 -1.497242 0.022274 5 6 0 -2.979098 -0.948353 0.197624 6 6 0 -3.162357 0.437371 0.144131 7 1 0 -2.211492 2.358107 -0.096204 8 1 0 -1.574222 -2.576609 0.062329 9 1 0 -3.831528 -1.602558 0.376683 10 1 0 -4.156173 0.861176 0.276996 11 16 0 2.046841 -0.334982 0.484056 12 8 0 1.417390 1.229976 0.523976 13 8 0 3.228456 -0.339568 -0.378138 14 6 0 0.407059 1.622143 -0.414211 15 1 0 0.218781 2.679347 -0.135404 16 1 0 0.831090 1.597560 -1.437622 17 6 0 0.739239 -1.231042 -0.452770 18 1 0 0.809713 -2.298758 -0.174117 19 1 0 0.991106 -1.207284 -1.535144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4244170 0.6893661 0.5674142 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 340.9512733649 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000705 -0.000173 0.000159 Ang= 0.09 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) = -0.785903143275E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 0.000258391 -0.000069239 0.000377465 2 6 -0.002639092 0.002805006 -0.000841985 3 6 -0.001745820 -0.002695334 -0.000312876 4 6 0.000299847 -0.000021925 0.000476788 5 6 -0.000298761 0.000214488 -0.000067627 6 6 -0.000336466 -0.000211840 0.000001825 7 1 -0.000002056 -0.000010379 -0.000066104 8 1 -0.000004455 -0.000013577 0.000010048 9 1 -0.000043451 -0.000011497 0.000010501 10 1 -0.000048435 0.000009306 -0.000001406 11 16 0.000776202 -0.003065293 -0.002943917 12 8 -0.001023146 0.001030230 -0.000391410 13 8 -0.002261152 0.001411967 0.001835737 14 6 0.004688997 -0.001369846 0.000481238 15 1 -0.000394034 -0.000029259 -0.000040112 16 1 -0.000902765 0.000365122 -0.000057615 17 6 0.004541028 0.001559938 0.001205820 18 1 -0.000317485 0.000129245 -0.000003945 19 1 -0.000547346 -0.000027113 0.000327575 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688997 RMS 0.001379245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004692870 RMS 0.000775799 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 15 16 17 18 19 20 21 DE= -9.50D-05 DEPred=-6.27D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 4.0363D+00 2.4721D-01 Trust test= 1.52D+00 RLast= 8.24D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 1 ITU= 0 Eigenvalues --- 0.00159 0.00473 0.00697 0.01077 0.01181 Eigenvalues --- 0.01643 0.02092 0.02262 0.02306 0.02656 Eigenvalues --- 0.03013 0.03436 0.04000 0.04317 0.04428 Eigenvalues --- 0.05561 0.08495 0.08972 0.09774 0.10110 Eigenvalues --- 0.10615 0.10945 0.11145 0.11255 0.12132 Eigenvalues --- 0.13051 0.14391 0.14749 0.15121 0.17697 Eigenvalues --- 0.18414 0.21758 0.23823 0.26255 0.26611 Eigenvalues --- 0.27561 0.27841 0.27978 0.28067 0.28914 Eigenvalues --- 0.30177 0.34661 0.38727 0.38983 0.42120 Eigenvalues --- 0.49800 0.66550 0.67848 0.77376 0.85047 Eigenvalues --- 1.76294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-9.57843100D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.09248 -1.78015 -0.46468 0.15235 Iteration 1 RMS(Cart)= 0.03417807 RMS(Int)= 0.00089515 Iteration 2 RMS(Cart)= 0.00101153 RMS(Int)= 0.00026699 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00026699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64598 0.00010 0.00048 -0.00183 -0.00139 2.64459 R2 2.63883 0.00028 0.00049 0.00002 0.00056 2.63939 R3 2.05892 0.00001 -0.00054 0.00026 -0.00028 2.05864 R4 2.66760 -0.00165 0.00346 -0.00122 0.00218 2.66978 R5 2.82860 0.00262 0.00219 0.00127 0.00357 2.83216 R6 2.65382 0.00002 0.00112 -0.00067 0.00040 2.65422 R7 2.79448 0.00242 0.00266 0.00141 0.00400 2.79848 R8 2.63785 0.00032 0.00024 0.00002 0.00030 2.63815 R9 2.05664 -0.00001 -0.00016 0.00011 -0.00005 2.05659 R10 2.64337 0.00017 -0.00371 0.00175 -0.00187 2.64150 R11 2.05857 0.00003 0.00016 -0.00017 -0.00001 2.05856 R12 2.05705 0.00004 0.00016 -0.00022 -0.00006 2.05699 R13 3.18849 -0.00100 -0.00460 -0.00313 -0.00773 3.18076 R14 2.76418 -0.00072 0.00334 0.00006 0.00340 2.76758 R15 3.47955 -0.00035 -0.00078 0.00001 -0.00093 3.47862 R16 2.70881 -0.00029 0.00630 -0.00156 0.00489 2.71371 R17 2.09654 0.00006 0.00109 -0.00073 0.00035 2.09690 R18 2.09391 -0.00041 0.00446 -0.00158 0.00289 2.09680 R19 2.08952 0.00015 0.00258 -0.00043 0.00216 2.09168 R20 2.10052 0.00016 0.00150 0.00016 0.00167 2.10219 A1 2.09773 0.00001 0.00019 0.00051 0.00059 2.09832 A2 2.09385 0.00000 -0.00113 0.00043 -0.00064 2.09320 A3 2.09161 -0.00001 0.00094 -0.00094 0.00005 2.09166 A4 2.09322 0.00035 0.00008 0.00067 0.00077 2.09399 A5 2.11309 0.00018 -0.00377 0.00083 -0.00254 2.11055 A6 2.07563 -0.00051 0.00372 -0.00136 0.00192 2.07755 A7 2.08444 0.00002 -0.00241 -0.00023 -0.00256 2.08188 A8 2.09073 0.00011 0.00738 0.00149 0.00832 2.09905 A9 2.10788 -0.00014 -0.00489 -0.00132 -0.00574 2.10215 A10 2.09743 0.00015 0.00121 0.00050 0.00158 2.09902 A11 2.09472 -0.00007 -0.00075 0.00013 -0.00055 2.09416 A12 2.09100 -0.00008 -0.00048 -0.00063 -0.00104 2.08996 A13 2.09909 -0.00023 0.00057 -0.00062 -0.00004 2.09905 A14 2.09120 0.00014 -0.00089 0.00062 -0.00027 2.09093 A15 2.09289 0.00008 0.00033 0.00000 0.00032 2.09321 A16 2.09420 -0.00030 0.00036 -0.00079 -0.00041 2.09379 A17 2.09384 0.00019 -0.00073 0.00074 0.00000 2.09384 A18 2.09512 0.00012 0.00035 0.00006 0.00040 2.09552 A19 1.89464 0.00110 0.00485 0.00000 0.00511 1.89975 A20 1.77060 0.00066 0.00016 0.00118 -0.00021 1.77039 A21 1.84652 -0.00469 -0.00614 -0.00703 -0.01292 1.83361 A22 2.09579 -0.00025 0.00419 -0.00552 -0.00242 2.09337 A23 1.90772 0.00055 -0.00663 -0.00103 -0.00803 1.89968 A24 1.98235 -0.00018 0.00514 -0.00131 0.00403 1.98638 A25 1.97502 -0.00111 -0.01006 -0.00006 -0.01012 1.96489 A26 1.78835 0.00004 0.00397 0.00074 0.00493 1.79328 A27 1.90573 0.00040 0.00785 0.00043 0.00822 1.91395 A28 1.89462 0.00044 0.00143 0.00135 0.00275 1.89737 A29 1.95695 -0.00029 0.01340 0.00538 0.01773 1.97468 A30 1.97107 -0.00036 -0.00586 -0.00173 -0.00738 1.96369 A31 1.93192 -0.00015 -0.00458 -0.00248 -0.00677 1.92515 A32 1.87176 0.00047 -0.00086 -0.00092 -0.00127 1.87049 A33 1.90087 0.00038 -0.00085 -0.00167 -0.00234 1.89853 A34 1.82512 0.00001 -0.00215 0.00111 -0.00120 1.82392 D1 0.00023 0.00005 -0.00461 0.00047 -0.00415 -0.00392 D2 -3.08727 -0.00018 -0.00506 -0.00253 -0.00749 -3.09476 D3 3.14007 0.00004 -0.00419 0.00033 -0.00389 3.13619 D4 0.05257 -0.00019 -0.00463 -0.00267 -0.00723 0.04534 D5 0.01520 -0.00003 0.00520 -0.00143 0.00380 0.01899 D6 -3.13398 -0.00001 0.00254 -0.00025 0.00229 -3.13170 D7 -3.12464 -0.00003 0.00478 -0.00129 0.00353 -3.12111 D8 0.00936 0.00000 0.00213 -0.00012 0.00202 0.01138 D9 -0.01844 -0.00003 -0.00045 0.00131 0.00083 -0.01760 D10 3.10573 -0.00008 0.00435 -0.00220 0.00225 3.10798 D11 3.07022 0.00021 -0.00025 0.00432 0.00397 3.07420 D12 -0.08880 0.00017 0.00454 0.00081 0.00539 -0.08341 D13 2.22888 0.00015 0.01268 0.00088 0.01370 2.24258 D14 0.24393 -0.00015 0.00901 0.00136 0.01040 0.25432 D15 -1.92649 0.00031 0.01108 0.00064 0.01169 -1.91480 D16 -0.85916 -0.00010 0.01235 -0.00216 0.01042 -0.84873 D17 -2.84411 -0.00040 0.00868 -0.00167 0.00712 -2.83699 D18 1.26866 0.00006 0.01075 -0.00240 0.00841 1.27707 D19 0.02136 -0.00001 0.00500 -0.00217 0.00288 0.02424 D20 -3.12961 -0.00001 0.00268 -0.00141 0.00131 -3.12830 D21 -3.10263 0.00004 0.00002 0.00135 0.00132 -3.10131 D22 0.02959 0.00003 -0.00231 0.00211 -0.00026 0.02933 D23 0.79341 -0.00019 -0.03543 -0.01420 -0.04999 0.74342 D24 2.91046 -0.00006 -0.03091 -0.01268 -0.04392 2.86654 D25 -1.33311 -0.00037 -0.04044 -0.01403 -0.05448 -1.38760 D26 -2.36585 -0.00024 -0.03053 -0.01775 -0.04852 -2.41437 D27 -0.24880 -0.00010 -0.02602 -0.01623 -0.04245 -0.29125 D28 1.79081 -0.00042 -0.03554 -0.01758 -0.05302 1.73780 D29 -0.00608 0.00003 -0.00451 0.00124 -0.00330 -0.00939 D30 3.13537 0.00000 -0.00283 0.00062 -0.00224 3.13314 D31 -3.13832 0.00003 -0.00219 0.00047 -0.00173 -3.14006 D32 0.00313 0.00000 -0.00051 -0.00015 -0.00066 0.00247 D33 -0.01232 0.00000 -0.00062 0.00057 -0.00007 -0.01238 D34 3.13687 -0.00002 0.00204 -0.00060 0.00145 3.13832 D35 3.12941 0.00003 -0.00231 0.00120 -0.00114 3.12828 D36 -0.00459 0.00000 0.00035 0.00002 0.00038 -0.00421 D37 1.60121 -0.00367 -0.05611 -0.03559 -0.09187 1.50934 D38 -0.33890 0.00087 -0.05104 -0.02830 -0.07920 -0.41809 D39 -0.54812 -0.00039 0.05388 0.02517 0.07897 -0.46916 D40 -2.72134 -0.00008 0.05313 0.02448 0.07749 -2.64384 D41 1.59605 -0.00051 0.05645 0.02444 0.08063 1.67668 D42 -2.52467 -0.00025 0.05061 0.02710 0.07785 -2.44683 D43 1.58530 0.00006 0.04986 0.02641 0.07637 1.66167 D44 -0.38050 -0.00036 0.05318 0.02638 0.07951 -0.30099 D45 1.04071 -0.00047 0.02244 0.02007 0.04224 1.08296 D46 -3.13472 -0.00040 0.02745 0.01847 0.04580 -3.08892 D47 -1.12830 0.00028 0.03417 0.02054 0.05476 -1.07353 Item Value Threshold Converged? Maximum Force 0.004693 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.215430 0.001800 NO RMS Displacement 0.034073 0.001200 NO Predicted change in Energy=-1.419315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695172 -1.394064 -0.022164 2 6 0 0.509638 -0.690707 0.088280 3 6 0 0.507282 0.721846 0.062738 4 6 0 -0.710218 1.404066 -0.095501 5 6 0 -1.907247 0.692880 -0.196921 6 6 0 -1.902565 -0.704247 -0.153073 7 1 0 -0.691991 -2.483348 -0.007460 8 1 0 -0.723852 2.491757 -0.129209 9 1 0 -2.848037 1.229953 -0.311539 10 1 0 -2.838143 -1.255366 -0.229386 11 16 0 3.170578 0.746732 -0.731298 12 8 0 2.711839 -0.870549 -0.815371 13 8 0 4.334022 0.863286 0.150569 14 6 0 1.819442 -1.414569 0.169442 15 1 0 1.758789 -2.484229 -0.119394 16 1 0 2.284187 -1.343053 1.174462 17 6 0 1.773365 1.473361 0.221792 18 1 0 1.680266 2.531288 -0.090104 19 1 0 2.060119 1.523652 1.295449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399456 0.000000 3 C 2.435197 1.412786 0.000000 4 C 2.799131 2.431027 1.404553 0.000000 5 C 2.419711 2.799461 2.428624 1.396048 0.000000 6 C 1.396705 2.424285 2.808502 2.422806 1.397823 7 H 1.089388 2.160241 3.422931 3.888453 3.406049 8 H 3.887401 3.420069 2.164514 1.088299 2.154290 9 H 3.406469 3.888800 3.414150 2.155750 1.089344 10 H 2.157430 3.409895 3.896996 3.408602 2.159464 11 S 4.475478 3.133455 2.779254 3.987092 5.106150 12 O 3.537085 2.387178 2.857773 4.171638 4.915562 13 O 5.515275 4.128521 3.830359 5.079109 6.253257 14 C 2.521987 1.498717 2.509466 3.796588 4.296949 15 H 2.686975 2.195502 3.446499 4.606017 4.851788 16 H 3.211089 2.180452 2.942300 4.257455 4.857348 17 C 3.791480 2.509586 1.480891 2.504728 3.785680 18 H 4.588651 3.432702 2.161789 2.642929 4.032543 19 H 4.223837 2.960512 2.138637 3.102226 4.319414 6 7 8 9 10 6 C 0.000000 7 H 2.156825 0.000000 8 H 3.406520 4.976696 0.000000 9 H 2.158740 4.304603 2.477409 0.000000 10 H 1.088513 2.482571 4.303626 2.486696 0.000000 11 S 5.308151 5.086924 4.309781 6.052555 6.353349 12 O 4.664657 3.852260 4.855913 5.964744 5.594083 13 O 6.437731 6.040343 5.320928 7.206244 7.488191 14 C 3.802883 2.735120 4.670859 5.386112 4.677340 15 H 4.071238 2.453335 5.560938 5.920718 4.759620 16 H 4.438391 3.399242 5.045158 5.930284 5.311943 17 C 4.288935 4.667557 2.719637 4.658438 5.377315 18 H 4.827975 5.548064 2.404761 4.716782 5.896963 19 H 4.771228 5.032666 3.273740 5.172877 5.834469 11 12 13 14 15 11 S 0.000000 12 O 1.683183 0.000000 13 O 1.464539 2.563337 0.000000 14 C 2.703354 1.436031 3.392947 0.000000 15 H 3.578642 1.999163 4.232087 1.109629 0.000000 16 H 2.963918 2.089397 3.180898 1.109580 1.803438 17 C 1.840808 2.729533 2.633292 2.888772 3.972296 18 H 2.411804 3.628036 3.143656 3.956832 5.016217 19 H 2.438120 3.257682 2.630107 3.155781 4.260949 16 17 18 19 16 H 0.000000 17 C 3.016737 0.000000 18 H 4.119996 1.106868 0.000000 19 H 2.877992 1.112428 1.754815 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 -2.065016 1.282266 -0.083372 2 6 0 -0.786015 0.736076 -0.239287 3 6 0 -0.606057 -0.664432 -0.192869 4 6 0 -1.717818 -1.492862 0.031772 5 6 0 -2.990512 -0.938104 0.178198 6 6 0 -3.166996 0.447028 0.113615 7 1 0 -2.202217 2.362538 -0.114243 8 1 0 -1.590338 -2.572497 0.082087 9 1 0 -3.848662 -1.588231 0.344281 10 1 0 -4.161237 0.875865 0.225177 11 16 0 2.070894 -0.333362 0.476893 12 8 0 1.412690 1.213646 0.558362 13 8 0 3.199571 -0.318778 -0.456247 14 6 0 0.415261 1.619148 -0.391843 15 1 0 0.230742 2.678061 -0.116281 16 1 0 0.840480 1.586815 -1.416202 17 6 0 0.737679 -1.251564 -0.399473 18 1 0 0.794902 -2.306097 -0.068049 19 1 0 0.980798 -1.286944 -1.484433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4282802 0.6878722 0.5666570 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 340.9541499434 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000830 -0.000550 0.000753 Ang= 0.14 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) = -0.787865239952E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012949 -0.000146962 0.000446799 2 6 -0.001255235 0.003269430 -0.000738678 3 6 -0.001007558 -0.003310137 -0.000977323 4 6 0.000619721 0.000003127 0.000688718 5 6 -0.000328695 0.000725289 -0.000134503 6 6 -0.000333219 -0.000822172 -0.000155141 7 1 -0.000087316 -0.000103784 -0.000000440 8 1 -0.000019030 0.000027248 -0.000008419 9 1 -0.000053296 0.000023454 0.000022918 10 1 -0.000054546 -0.000034508 0.000015574 11 16 0.000498850 -0.002586745 -0.001381516 12 8 -0.001193989 -0.000684533 0.000950658 13 8 -0.002367457 0.001131536 0.000785861 14 6 0.003866859 0.000500974 0.000282996 15 1 -0.000300348 0.000740398 -0.000170572 16 1 -0.000325480 0.000087021 -0.001195244 17 6 0.002734355 0.001642806 0.001452184 18 1 -0.000065004 -0.000266662 0.000000342 19 1 -0.000315662 -0.000195782 0.000115783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003866859 RMS 0.001165758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003616215 RMS 0.000706658 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -1.96D-04 DEPred=-1.42D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 4.0363D+00 8.2168D-01 Trust test= 1.38D+00 RLast= 2.74D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 0 ITU= 1 0 Eigenvalues --- 0.00134 0.00481 0.00704 0.01080 0.01182 Eigenvalues --- 0.01645 0.02104 0.02265 0.02306 0.02657 Eigenvalues --- 0.03013 0.03413 0.04034 0.04259 0.04433 Eigenvalues --- 0.05547 0.08048 0.08982 0.09799 0.10304 Eigenvalues --- 0.10472 0.10944 0.11136 0.11254 0.12390 Eigenvalues --- 0.12941 0.14391 0.14780 0.15122 0.17628 Eigenvalues --- 0.18421 0.21824 0.23711 0.26219 0.26602 Eigenvalues --- 0.27532 0.27704 0.27977 0.28067 0.28926 Eigenvalues --- 0.29716 0.33479 0.38623 0.39018 0.42031 Eigenvalues --- 0.48386 0.66569 0.68178 0.77959 0.92734 Eigenvalues --- 1.75954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.34070630D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17866 -2.72527 1.23821 0.29669 0.01171 Iteration 1 RMS(Cart)= 0.03048025 RMS(Int)= 0.00062401 Iteration 2 RMS(Cart)= 0.00074769 RMS(Int)= 0.00003955 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64459 0.00054 -0.00209 0.00467 0.00259 2.64718 R2 2.63939 0.00022 0.00051 -0.00122 -0.00070 2.63869 R3 2.05864 0.00010 0.00004 -0.00009 -0.00005 2.05859 R4 2.66978 -0.00257 -0.00147 -0.00359 -0.00503 2.66474 R5 2.83216 0.00153 0.00432 0.00102 0.00538 2.83755 R6 2.65422 -0.00016 -0.00059 0.00248 0.00189 2.65611 R7 2.79848 0.00126 0.00382 0.00025 0.00406 2.80253 R8 2.63815 0.00038 0.00039 -0.00108 -0.00069 2.63746 R9 2.05659 0.00003 0.00005 0.00001 0.00005 2.05664 R10 2.64150 0.00071 0.00036 0.00081 0.00117 2.64267 R11 2.05856 0.00006 -0.00014 0.00007 -0.00007 2.05849 R12 2.05699 0.00006 -0.00018 0.00010 -0.00008 2.05691 R13 3.18076 -0.00105 -0.00526 0.00025 -0.00503 3.17572 R14 2.76758 -0.00132 0.00061 0.00112 0.00173 2.76931 R15 3.47862 -0.00058 -0.00054 -0.00058 -0.00113 3.47749 R16 2.71371 -0.00228 0.00005 -0.00169 -0.00167 2.71204 R17 2.09690 -0.00065 -0.00035 0.00021 -0.00014 2.09675 R18 2.09680 -0.00121 -0.00014 -0.00096 -0.00109 2.09571 R19 2.09168 -0.00025 0.00054 -0.00050 0.00004 2.09172 R20 2.10219 0.00002 0.00089 0.00068 0.00157 2.10375 A1 2.09832 -0.00001 0.00030 0.00011 0.00041 2.09873 A2 2.09320 0.00009 0.00023 -0.00097 -0.00075 2.09245 A3 2.09166 -0.00009 -0.00053 0.00087 0.00034 2.09200 A4 2.09399 0.00035 0.00122 -0.00059 0.00064 2.09463 A5 2.11055 0.00002 -0.00014 -0.00485 -0.00498 2.10557 A6 2.07755 -0.00037 -0.00084 0.00549 0.00462 2.08218 A7 2.08188 0.00033 -0.00105 0.00032 -0.00069 2.08119 A8 2.09905 -0.00008 0.00350 0.00363 0.00703 2.10607 A9 2.10215 -0.00026 -0.00250 -0.00403 -0.00647 2.09567 A10 2.09902 0.00011 0.00084 0.00032 0.00116 2.10017 A11 2.09416 -0.00004 -0.00009 -0.00077 -0.00086 2.09330 A12 2.08996 -0.00008 -0.00075 0.00046 -0.00030 2.08966 A13 2.09905 -0.00034 -0.00055 -0.00008 -0.00061 2.09843 A14 2.09093 0.00017 0.00043 0.00045 0.00088 2.09181 A15 2.09321 0.00016 0.00012 -0.00038 -0.00026 2.09295 A16 2.09379 -0.00046 -0.00084 -0.00006 -0.00088 2.09291 A17 2.09384 0.00022 0.00063 0.00039 0.00101 2.09485 A18 2.09552 0.00023 0.00021 -0.00033 -0.00012 2.09540 A19 1.89975 0.00084 0.00366 -0.00030 0.00345 1.90320 A20 1.77039 0.00078 -0.00058 0.00540 0.00475 1.77514 A21 1.83361 -0.00362 -0.01092 -0.00524 -0.01615 1.81746 A22 2.09337 -0.00091 -0.00544 0.00009 -0.00533 2.08805 A23 1.89968 0.00102 -0.00395 0.00431 0.00039 1.90008 A24 1.98638 -0.00042 -0.00028 -0.00372 -0.00398 1.98240 A25 1.96489 -0.00019 -0.00614 0.00133 -0.00486 1.96003 A26 1.79328 -0.00052 0.00408 -0.00280 0.00124 1.79452 A27 1.91395 -0.00025 0.00425 -0.00021 0.00405 1.91800 A28 1.89737 0.00034 0.00319 0.00082 0.00399 1.90136 A29 1.97468 -0.00043 0.00871 0.00074 0.00936 1.98404 A30 1.96369 -0.00011 -0.00420 0.00024 -0.00389 1.95979 A31 1.92515 0.00001 -0.00425 -0.00297 -0.00722 1.91793 A32 1.87049 0.00038 0.00089 -0.00083 0.00003 1.87052 A33 1.89853 0.00016 -0.00232 0.00201 -0.00020 1.89833 A34 1.82392 0.00006 0.00058 0.00096 0.00153 1.82545 D1 -0.00392 0.00020 -0.00065 0.00196 0.00129 -0.00263 D2 -3.09476 0.00002 -0.00666 0.00086 -0.00584 -3.10060 D3 3.13619 0.00010 -0.00094 0.00193 0.00099 3.13718 D4 0.04534 -0.00008 -0.00695 0.00084 -0.00613 0.03921 D5 0.01899 -0.00013 0.00019 -0.00145 -0.00126 0.01774 D6 -3.13170 -0.00007 0.00055 -0.00083 -0.00027 -3.13197 D7 -3.12111 -0.00003 0.00048 -0.00143 -0.00096 -3.12207 D8 0.01138 0.00003 0.00083 -0.00080 0.00003 0.01141 D9 -0.01760 -0.00013 0.00063 -0.00086 -0.00020 -0.01781 D10 3.10798 -0.00041 -0.00172 -0.00625 -0.00802 3.09996 D11 3.07420 0.00006 0.00654 -0.00008 0.00655 3.08074 D12 -0.08341 -0.00022 0.00418 -0.00547 -0.00127 -0.08467 D13 2.24258 -0.00031 0.00730 0.01591 0.02324 2.26582 D14 0.25432 -0.00007 0.00496 0.01875 0.02372 0.27805 D15 -1.91480 -0.00004 0.00590 0.01954 0.02544 -1.88935 D16 -0.84873 -0.00051 0.00130 0.01500 0.01628 -0.83246 D17 -2.83699 -0.00027 -0.00104 0.01784 0.01676 -2.82023 D18 1.27707 -0.00024 -0.00010 0.01863 0.01848 1.29556 D19 0.02424 -0.00002 -0.00015 -0.00073 -0.00089 0.02336 D20 -3.12830 -0.00005 -0.00014 -0.00042 -0.00055 -3.12885 D21 -3.10131 0.00025 0.00220 0.00461 0.00675 -3.09456 D22 0.02933 0.00023 0.00220 0.00491 0.00708 0.03642 D23 0.74342 -0.00016 -0.02839 -0.01253 -0.04084 0.70259 D24 2.86654 -0.00007 -0.02387 -0.01290 -0.03672 2.82982 D25 -1.38760 -0.00006 -0.02842 -0.01347 -0.04181 -1.42941 D26 -2.41437 -0.00044 -0.03077 -0.01795 -0.04866 -2.46303 D27 -0.29125 -0.00035 -0.02625 -0.01832 -0.04455 -0.33580 D28 1.73780 -0.00034 -0.03080 -0.01889 -0.04963 1.68816 D29 -0.00939 0.00011 -0.00031 0.00125 0.00093 -0.00846 D30 3.13314 0.00001 -0.00044 0.00055 0.00012 3.13325 D31 -3.14006 0.00014 -0.00033 0.00095 0.00060 -3.13945 D32 0.00247 0.00003 -0.00045 0.00025 -0.00021 0.00225 D33 -0.01238 -0.00003 0.00029 -0.00015 0.00015 -0.01223 D34 3.13832 -0.00009 -0.00007 -0.00078 -0.00084 3.13748 D35 3.12828 0.00008 0.00041 0.00056 0.00097 3.12925 D36 -0.00421 0.00002 0.00006 -0.00007 -0.00002 -0.00423 D37 1.50934 -0.00273 -0.05670 -0.00937 -0.06605 1.44329 D38 -0.41809 0.00066 -0.04558 -0.00582 -0.05138 -0.46947 D39 -0.46916 -0.00024 0.04395 0.01635 0.06044 -0.40871 D40 -2.64384 -0.00009 0.04285 0.01616 0.05910 -2.58475 D41 1.67668 -0.00041 0.04283 0.01451 0.05740 1.73409 D42 -2.44683 -0.00023 0.04388 0.01639 0.06034 -2.38649 D43 1.66167 -0.00008 0.04278 0.01620 0.05899 1.72066 D44 -0.30099 -0.00040 0.04276 0.01455 0.05730 -0.24369 D45 1.08296 -0.00021 0.02757 -0.01014 0.01736 1.10032 D46 -3.08892 -0.00050 0.02758 -0.01392 0.01361 -3.07531 D47 -1.07353 -0.00048 0.03505 -0.01448 0.02053 -1.05300 Item Value Threshold Converged? Maximum Force 0.003616 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.190288 0.001800 NO RMS Displacement 0.030472 0.001200 NO Predicted change in Energy=-4.667949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692517 -1.393379 -0.020128 2 6 0 0.514233 -0.688239 0.073911 3 6 0 0.511256 0.721629 0.047340 4 6 0 -0.709671 1.403122 -0.095760 5 6 0 -1.907682 0.692329 -0.182188 6 6 0 -1.901934 -0.705379 -0.137213 7 1 0 -0.687497 -2.482600 -0.003543 8 1 0 -0.723834 2.490830 -0.129612 9 1 0 -2.850170 1.228711 -0.285136 10 1 0 -2.838251 -1.256746 -0.201000 11 16 0 3.198155 0.740373 -0.699608 12 8 0 2.719554 -0.865440 -0.827856 13 8 0 4.309322 0.833712 0.251265 14 6 0 1.823895 -1.419060 0.147312 15 1 0 1.755792 -2.483773 -0.157412 16 1 0 2.281813 -1.361850 1.155737 17 6 0 1.774457 1.483752 0.198637 18 1 0 1.678029 2.529760 -0.150324 19 1 0 2.037351 1.570937 1.276888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400825 0.000000 3 C 2.434519 1.410122 0.000000 4 C 2.797577 2.429099 1.405551 0.000000 5 C 2.419311 2.799505 2.429980 1.395682 0.000000 6 C 1.396332 2.425434 2.809609 2.422599 1.398442 7 H 1.089359 2.160992 3.421504 3.886880 3.406015 8 H 3.885878 3.417706 2.164909 1.088327 2.153803 9 H 3.406032 3.888808 3.415678 2.155926 1.089306 10 H 2.157674 3.411441 3.898056 3.408347 2.159908 11 S 4.489089 3.137308 2.788854 4.009361 5.132212 12 O 3.545895 2.389147 2.856805 4.176353 4.924921 13 O 5.481969 4.092736 3.805188 5.063097 6.233700 14 C 2.522107 1.501566 2.513079 3.800362 4.300139 15 H 2.683659 2.195204 3.444619 4.603289 4.848637 16 H 3.198483 2.179091 2.950306 4.261490 4.854026 17 C 3.796275 2.514213 1.483037 2.502811 3.785437 18 H 4.585571 3.429318 2.160964 2.640720 4.029205 19 H 4.233392 2.978409 2.135903 3.075460 4.296993 6 7 8 9 10 6 C 0.000000 7 H 2.156674 0.000000 8 H 3.406425 4.975161 0.000000 9 H 2.159105 4.304682 2.477587 0.000000 10 H 1.088469 2.483436 4.303508 2.486909 0.000000 11 S 5.330797 5.096112 4.332550 6.082146 6.377719 12 O 4.675549 3.860401 4.858911 5.975102 5.606716 13 O 6.410883 6.002587 5.312604 7.190416 7.460721 14 C 3.804221 2.731476 4.674917 5.389303 4.677956 15 H 4.067193 2.448129 5.558417 5.917241 4.755284 16 H 4.427914 3.378877 5.052641 5.926582 5.297815 17 C 4.291963 4.672691 2.713561 4.656851 5.380253 18 H 4.825187 5.544458 2.402267 4.713331 5.893809 19 H 4.764375 5.049304 3.232428 5.142461 5.826787 11 12 13 14 15 11 S 0.000000 12 O 1.680519 0.000000 13 O 1.465457 2.564953 0.000000 14 C 2.696111 1.435149 3.356060 0.000000 15 H 3.573445 1.999333 4.206333 1.109554 0.000000 16 H 2.949802 2.091095 3.122396 1.109001 1.805483 17 C 1.840210 2.732325 2.617415 2.903686 3.983513 18 H 2.411307 3.615413 3.156194 3.962706 5.014141 19 H 2.438000 3.291092 2.599472 3.203372 4.310124 16 17 18 19 16 H 0.000000 17 C 3.044816 0.000000 18 H 4.149094 1.106890 0.000000 19 H 2.945451 1.113257 1.756527 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 -2.061147 1.285151 -0.096121 2 6 0 -0.780267 0.732688 -0.224357 3 6 0 -0.606165 -0.665465 -0.166904 4 6 0 -1.726090 -1.488892 0.041203 5 6 0 -2.999302 -0.929943 0.161353 6 6 0 -3.169840 0.455997 0.085668 7 1 0 -2.192805 2.365764 -0.136680 8 1 0 -1.603026 -2.568674 0.099354 9 1 0 -3.862821 -1.576009 0.314715 10 1 0 -4.164555 0.888622 0.175906 11 16 0 2.088568 -0.331154 0.468989 12 8 0 1.418449 1.205846 0.581740 13 8 0 3.165608 -0.311549 -0.524574 14 6 0 0.424132 1.617906 -0.367571 15 1 0 0.235293 2.673758 -0.083624 16 1 0 0.846809 1.590874 -1.392509 17 6 0 0.735613 -1.268990 -0.353416 18 1 0 0.783929 -2.309159 0.021978 19 1 0 0.966013 -1.351790 -1.439418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4268130 0.6876061 0.5665142 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 340.9946424294 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000899 -0.000666 0.000956 Ang= 0.17 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) = -0.789150104329E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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 0.000243023 0.000224821 0.000252697 2 6 -0.000445524 0.000933976 -0.000513966 3 6 -0.000438057 -0.001422694 -0.000749329 4 6 0.000397136 -0.000057213 0.000465283 5 6 -0.000080930 0.000672229 -0.000109632 6 6 -0.000015864 -0.000787898 -0.000103678 7 1 -0.000093474 -0.000069853 0.000016529 8 1 -0.000027220 0.000025003 0.000003564 9 1 -0.000017404 0.000035448 0.000014671 10 1 -0.000017349 -0.000044694 0.000011761 11 16 0.000441787 -0.001470836 -0.000196190 12 8 -0.001024908 -0.000800322 0.001011339 13 8 -0.001421294 0.000716541 0.000066089 14 6 0.001525882 0.001030286 0.000108677 15 1 -0.000089631 0.000711118 -0.000027134 16 1 0.000114465 -0.000012036 -0.001112404 17 6 0.000851183 0.000819602 0.001015106 18 1 0.000076320 -0.000289441 0.000004931 19 1 0.000021859 -0.000214037 -0.000158314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525882 RMS 0.000609690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002017987 RMS 0.000426304 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 20 21 22 23 DE= -1.28D-04 DEPred=-4.67D-05 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.0363D+00 6.2984D-01 Trust test= 2.75D+00 RLast= 2.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 ITU= 0 1 0 Eigenvalues --- 0.00133 0.00484 0.00698 0.01084 0.01182 Eigenvalues --- 0.01646 0.02096 0.02272 0.02306 0.02658 Eigenvalues --- 0.03013 0.03380 0.04045 0.04095 0.04436 Eigenvalues --- 0.05593 0.07968 0.08991 0.09826 0.10185 Eigenvalues --- 0.10595 0.10945 0.11141 0.11256 0.12752 Eigenvalues --- 0.13333 0.14392 0.14825 0.15090 0.17569 Eigenvalues --- 0.18380 0.21678 0.23370 0.26074 0.26560 Eigenvalues --- 0.27161 0.27641 0.27976 0.28070 0.28814 Eigenvalues --- 0.29016 0.32226 0.38587 0.39065 0.41713 Eigenvalues --- 0.45586 0.65525 0.66720 0.72685 0.78120 Eigenvalues --- 1.75788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.72420959D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42757 0.08900 -2.19457 1.35084 0.32716 Iteration 1 RMS(Cart)= 0.01148896 RMS(Int)= 0.00026782 Iteration 2 RMS(Cart)= 0.00012078 RMS(Int)= 0.00024605 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64718 -0.00012 -0.00009 -0.00036 -0.00041 2.64677 R2 2.63869 -0.00006 -0.00019 -0.00014 -0.00037 2.63831 R3 2.05859 0.00007 0.00023 0.00002 0.00025 2.05884 R4 2.66474 -0.00126 -0.00526 0.00112 -0.00406 2.66069 R5 2.83755 0.00010 0.00409 -0.00135 0.00266 2.84021 R6 2.65611 -0.00025 -0.00011 -0.00021 -0.00028 2.65583 R7 2.80253 0.00031 0.00272 -0.00018 0.00260 2.80514 R8 2.63746 0.00008 -0.00013 -0.00002 -0.00018 2.63727 R9 2.05664 0.00003 0.00011 -0.00003 0.00009 2.05673 R10 2.64267 0.00066 0.00233 -0.00120 0.00105 2.64372 R11 2.05849 0.00003 -0.00017 0.00009 -0.00008 2.05841 R12 2.05691 0.00004 -0.00019 0.00013 -0.00006 2.05685 R13 3.17572 -0.00063 -0.00201 0.00180 -0.00023 3.17549 R14 2.76931 -0.00099 -0.00109 -0.00044 -0.00153 2.76778 R15 3.47749 -0.00045 -0.00036 0.00021 0.00002 3.47751 R16 2.71204 -0.00202 -0.00428 -0.00098 -0.00546 2.70657 R17 2.09675 -0.00067 -0.00072 -0.00027 -0.00099 2.09576 R18 2.09571 -0.00096 -0.00279 0.00016 -0.00264 2.09307 R19 2.09172 -0.00028 -0.00103 -0.00004 -0.00106 2.09065 R20 2.10375 -0.00016 0.00036 -0.00019 0.00017 2.10392 A1 2.09873 0.00001 0.00007 -0.00013 0.00004 2.09876 A2 2.09245 0.00009 0.00040 0.00014 0.00049 2.09295 A3 2.09200 -0.00010 -0.00048 0.00000 -0.00053 2.09147 A4 2.09463 0.00022 0.00098 -0.00025 0.00070 2.09533 A5 2.10557 0.00004 -0.00035 0.00020 -0.00051 2.10506 A6 2.08218 -0.00025 -0.00037 0.00001 0.00001 2.08219 A7 2.08119 0.00026 0.00050 0.00005 0.00047 2.08167 A8 2.10607 -0.00016 0.00055 0.00027 0.00127 2.10734 A9 2.09567 -0.00010 -0.00117 -0.00033 -0.00191 2.09376 A10 2.10017 -0.00003 0.00021 -0.00032 0.00001 2.10018 A11 2.09330 0.00004 -0.00004 0.00008 -0.00002 2.09328 A12 2.08966 -0.00001 -0.00016 0.00024 0.00002 2.08968 A13 2.09843 -0.00021 -0.00082 0.00032 -0.00050 2.09793 A14 2.09181 0.00008 0.00104 -0.00045 0.00059 2.09240 A15 2.09295 0.00013 -0.00023 0.00013 -0.00009 2.09285 A16 2.09291 -0.00024 -0.00097 0.00039 -0.00059 2.09232 A17 2.09485 0.00009 0.00111 -0.00050 0.00061 2.09546 A18 2.09540 0.00015 -0.00013 0.00011 -0.00001 2.09539 A19 1.90320 0.00056 0.00143 0.00025 0.00155 1.90475 A20 1.77514 0.00032 0.00158 -0.00008 0.00289 1.77803 A21 1.81746 -0.00182 -0.00888 -0.00154 -0.01067 1.80679 A22 2.08805 -0.00054 -0.00639 -0.00162 -0.00705 2.08100 A23 1.90008 0.00076 0.00195 0.00043 0.00270 1.90278 A24 1.98240 -0.00032 -0.00495 0.00080 -0.00430 1.97809 A25 1.96003 0.00031 -0.00086 0.00227 0.00139 1.96142 A26 1.79452 -0.00044 0.00108 -0.00023 0.00065 1.79517 A27 1.91800 -0.00049 0.00004 -0.00164 -0.00156 1.91644 A28 1.90136 0.00011 0.00297 -0.00194 0.00105 1.90241 A29 1.98404 -0.00021 0.00016 0.00151 0.00263 1.98667 A30 1.95979 -0.00002 -0.00061 0.00005 -0.00071 1.95909 A31 1.91793 0.00018 -0.00257 0.00037 -0.00249 1.91543 A32 1.87052 0.00014 0.00177 -0.00119 0.00005 1.87057 A33 1.89833 -0.00014 -0.00080 -0.00226 -0.00313 1.89520 A34 1.82545 0.00007 0.00215 0.00139 0.00370 1.82915 D1 -0.00263 0.00015 0.00292 -0.00091 0.00200 -0.00063 D2 -3.10060 0.00005 -0.00387 0.00018 -0.00382 -3.10442 D3 3.13718 0.00007 0.00231 -0.00082 0.00151 3.13869 D4 0.03921 -0.00003 -0.00448 0.00026 -0.00431 0.03490 D5 0.01774 -0.00010 -0.00318 -0.00112 -0.00431 0.01342 D6 -3.13197 -0.00006 -0.00124 -0.00087 -0.00210 -3.13406 D7 -3.12207 -0.00003 -0.00257 -0.00120 -0.00382 -3.12590 D8 0.01141 0.00002 -0.00063 -0.00096 -0.00161 0.00980 D9 -0.01781 -0.00008 0.00004 0.00307 0.00317 -0.01464 D10 3.09996 -0.00029 -0.00688 0.00288 -0.00412 3.09584 D11 3.08074 0.00003 0.00672 0.00201 0.00890 3.08965 D12 -0.08467 -0.00018 -0.00021 0.00182 0.00161 -0.08306 D13 2.26582 -0.00028 0.00736 -0.00213 0.00514 2.27095 D14 0.27805 -0.00003 0.00766 -0.00257 0.00508 0.28313 D15 -1.88935 -0.00017 0.00834 -0.00241 0.00596 -1.88339 D16 -0.83246 -0.00039 0.00060 -0.00105 -0.00066 -0.83311 D17 -2.82023 -0.00014 0.00090 -0.00149 -0.00071 -2.82094 D18 1.29556 -0.00028 0.00158 -0.00133 0.00017 1.29572 D19 0.02336 -0.00004 -0.00277 -0.00325 -0.00608 0.01727 D20 -3.12885 -0.00005 -0.00143 -0.00285 -0.00431 -3.13317 D21 -3.09456 0.00016 0.00418 -0.00307 0.00111 -3.09345 D22 0.03642 0.00016 0.00552 -0.00267 0.00288 0.03929 D23 0.70259 -0.00009 -0.01061 -0.00503 -0.01523 0.68736 D24 2.82982 -0.00008 -0.00865 -0.00543 -0.01372 2.81610 D25 -1.42941 0.00011 -0.00779 -0.00344 -0.01115 -1.44055 D26 -2.46303 -0.00029 -0.01760 -0.00522 -0.02253 -2.48556 D27 -0.33580 -0.00028 -0.01564 -0.00562 -0.02103 -0.35683 D28 1.68816 -0.00010 -0.01478 -0.00363 -0.01846 1.66971 D29 -0.00846 0.00010 0.00255 0.00125 0.00383 -0.00462 D30 3.13325 0.00002 0.00127 0.00085 0.00215 3.13540 D31 -3.13945 0.00010 0.00121 0.00086 0.00207 -3.13739 D32 0.00225 0.00002 -0.00007 0.00046 0.00038 0.00264 D33 -0.01223 -0.00002 0.00044 0.00094 0.00141 -0.01082 D34 3.13748 -0.00007 -0.00151 0.00070 -0.00081 3.13667 D35 3.12925 0.00006 0.00173 0.00135 0.00310 3.13234 D36 -0.00423 0.00001 -0.00022 0.00110 0.00088 -0.00335 D37 1.44329 -0.00137 -0.02074 -0.00704 -0.02758 1.41571 D38 -0.46947 0.00031 -0.01204 -0.00538 -0.01752 -0.48699 D39 -0.40871 -0.00012 0.01427 0.00619 0.02071 -0.38801 D40 -2.58475 -0.00005 0.01361 0.00599 0.01979 -2.56496 D41 1.73409 -0.00013 0.01060 0.00604 0.01697 1.75106 D42 -2.38649 -0.00024 0.01512 0.00646 0.02155 -2.36494 D43 1.72066 -0.00017 0.01446 0.00626 0.02064 1.74130 D44 -0.24369 -0.00026 0.01145 0.00631 0.01782 -0.22587 D45 1.10032 0.00006 0.00569 0.00337 0.00925 1.10957 D46 -3.07531 -0.00019 0.00143 0.00437 0.00589 -3.06943 D47 -1.05300 -0.00050 0.00548 0.00132 0.00675 -1.04625 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.073546 0.001800 NO RMS Displacement 0.011487 0.001200 NO Predicted change in Energy=-1.874923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690969 -1.392566 -0.020904 2 6 0 0.515379 -0.686276 0.066181 3 6 0 0.511807 0.721438 0.039275 4 6 0 -0.710049 1.403082 -0.093344 5 6 0 -1.908195 0.692313 -0.176464 6 6 0 -1.901374 -0.706020 -0.133890 7 1 0 -0.685396 -2.481891 -0.002604 8 1 0 -0.724636 2.490945 -0.123281 9 1 0 -2.851565 1.228198 -0.273308 10 1 0 -2.837614 -1.257839 -0.194292 11 16 0 3.207446 0.734890 -0.688989 12 8 0 2.722813 -0.867684 -0.832590 13 8 0 4.293163 0.822217 0.290184 14 6 0 1.826560 -1.417217 0.140091 15 1 0 1.754178 -2.481179 -0.164361 16 1 0 2.284798 -1.360607 1.146869 17 6 0 1.775135 1.486425 0.188559 18 1 0 1.679729 2.527436 -0.173591 19 1 0 2.031093 1.583023 1.267770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400609 0.000000 3 C 2.432962 1.407975 0.000000 4 C 2.796651 2.427455 1.405403 0.000000 5 C 2.419206 2.798767 2.429774 1.395584 0.000000 6 C 1.396134 2.425100 2.809104 2.422645 1.398998 7 H 1.089493 2.161210 3.419995 3.886111 3.406030 8 H 3.885006 3.415884 2.164802 1.088372 2.153768 9 H 3.405920 3.888030 3.415667 2.156168 1.089265 10 H 2.157847 3.411319 3.897527 3.408405 2.160378 11 S 4.491107 3.136434 2.792314 4.018462 5.141428 12 O 3.547990 2.390284 2.859022 4.181794 4.930550 13 O 5.462931 4.073988 3.791012 5.051399 6.220248 14 C 2.522792 1.502975 2.512486 3.800390 4.301014 15 H 2.680374 2.193046 3.441179 4.600538 4.846048 16 H 3.196859 2.180242 2.950454 4.259721 4.852514 17 C 3.796595 2.514476 1.484415 2.502510 3.785601 18 H 4.583660 3.426535 2.161246 2.642281 4.029998 19 H 4.233725 2.981765 2.135359 3.065758 4.289192 6 7 8 9 10 6 C 0.000000 7 H 2.156283 0.000000 8 H 3.406671 4.974455 0.000000 9 H 2.159514 4.304688 2.478076 0.000000 10 H 1.088439 2.483363 4.303847 2.487332 0.000000 11 S 5.337077 5.096373 4.343388 6.093255 6.384234 12 O 4.679467 3.861402 4.865019 5.981572 5.610525 13 O 6.394344 5.982383 5.304142 7.178404 7.443745 14 C 3.805044 2.731999 4.674580 5.390174 4.678861 15 H 4.063887 2.444931 5.555918 5.914746 4.752054 16 H 4.426383 3.376480 5.050191 5.924614 5.296073 17 C 4.292727 4.673145 2.712040 4.656861 5.380987 18 H 4.825050 5.542239 2.405168 4.714932 5.893652 19 H 4.761162 5.051405 3.217668 5.132365 5.823438 11 12 13 14 15 11 S 0.000000 12 O 1.680397 0.000000 13 O 1.464647 2.565616 0.000000 14 C 2.688082 1.432258 3.334924 0.000000 15 H 3.567958 1.997035 4.191119 1.109030 0.000000 16 H 2.934751 2.086405 3.087420 1.107605 1.804596 17 C 1.840220 2.735446 2.606141 2.904502 3.983325 18 H 2.410970 3.612360 3.154822 3.959829 5.009177 19 H 2.435578 3.300902 2.579043 3.211687 4.318035 16 17 18 19 16 H 0.000000 17 C 3.046918 0.000000 18 H 4.150494 1.106327 0.000000 19 H 2.957016 1.113347 1.758663 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 -2.057311 1.286613 -0.100896 2 6 0 -0.777229 0.730267 -0.217411 3 6 0 -0.606849 -0.665963 -0.154897 4 6 0 -1.730151 -1.487122 0.042710 5 6 0 -3.002791 -0.925452 0.154829 6 6 0 -3.169357 0.461399 0.076773 7 1 0 -2.186279 2.367469 -0.146864 8 1 0 -1.609885 -2.567278 0.100619 9 1 0 -3.869088 -1.569144 0.302097 10 1 0 -4.163531 0.896604 0.159930 11 16 0 2.094385 -0.329184 0.467143 12 8 0 1.421987 1.205977 0.589192 13 8 0 3.146793 -0.312760 -0.551364 14 6 0 0.430712 1.612968 -0.361120 15 1 0 0.239118 2.668792 -0.080989 16 1 0 0.856037 1.582599 -1.383356 17 6 0 0.734725 -1.275455 -0.334298 18 1 0 0.780993 -2.309065 0.057452 19 1 0 0.961750 -1.372300 -1.419942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4266192 0.6881634 0.5670485 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1023268911 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000814 -0.000277 0.000631 Ang= 0.12 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) = -0.789552890830E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 -0.000195596 -0.000176026 -0.000016942 2 6 0.000638273 -0.000454742 -0.000080816 3 6 0.000390594 0.000412498 -0.000176629 4 6 -0.000107106 0.000179927 0.000001884 5 6 -0.000027281 0.000399273 -0.000003929 6 6 -0.000016190 -0.000411011 0.000006798 7 1 -0.000040082 -0.000023257 0.000003816 8 1 -0.000036382 0.000017832 -0.000004984 9 1 0.000007860 0.000034458 -0.000006912 10 1 0.000007546 -0.000034432 -0.000002076 11 16 -0.000185663 -0.000764928 -0.000551666 12 8 -0.000192213 0.000292451 -0.000035018 13 8 0.000135217 0.000438483 0.000398228 14 6 -0.000324573 0.000092365 0.000332264 15 1 -0.000012691 0.000189497 0.000014403 16 1 0.000089410 -0.000083147 -0.000229570 17 6 -0.000200579 0.000009638 0.000410478 18 1 0.000054469 -0.000105933 0.000063913 19 1 0.000014989 -0.000012947 -0.000123242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764928 RMS 0.000244641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499084 RMS 0.000137152 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 21 22 23 24 DE= -4.03D-05 DEPred=-1.87D-05 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-02 DXNew= 4.0363D+00 2.3409D-01 Trust test= 2.15D+00 RLast= 7.80D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 ITU= 0 0 1 0 Eigenvalues --- 0.00161 0.00483 0.00705 0.01082 0.01182 Eigenvalues --- 0.01645 0.02043 0.02268 0.02307 0.02658 Eigenvalues --- 0.03013 0.03417 0.03990 0.04171 0.04437 Eigenvalues --- 0.05613 0.08093 0.08987 0.09824 0.09939 Eigenvalues --- 0.10786 0.10946 0.11142 0.11254 0.12407 Eigenvalues --- 0.12959 0.14393 0.14932 0.15029 0.17569 Eigenvalues --- 0.18318 0.21077 0.23824 0.25215 0.26452 Eigenvalues --- 0.26657 0.27617 0.27976 0.28068 0.28397 Eigenvalues --- 0.28940 0.31481 0.38073 0.39052 0.40382 Eigenvalues --- 0.42627 0.53254 0.66622 0.70376 0.78163 Eigenvalues --- 1.77166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.87015106D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95706 0.08089 -0.07127 -0.11315 0.14647 Iteration 1 RMS(Cart)= 0.00298799 RMS(Int)= 0.00004702 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00004666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64677 0.00029 0.00010 0.00027 0.00037 2.64714 R2 2.63831 0.00003 -0.00005 -0.00008 -0.00014 2.63817 R3 2.05884 0.00002 0.00004 -0.00002 0.00002 2.05887 R4 2.66069 0.00038 -0.00028 -0.00045 -0.00072 2.65997 R5 2.84021 -0.00044 -0.00016 -0.00016 -0.00036 2.83986 R6 2.65583 0.00021 -0.00005 0.00026 0.00021 2.65604 R7 2.80514 -0.00028 -0.00030 0.00011 -0.00016 2.80498 R8 2.63727 0.00004 -0.00004 -0.00006 -0.00011 2.63716 R9 2.05673 0.00002 0.00001 -0.00001 0.00001 2.05673 R10 2.64372 0.00048 0.00030 0.00036 0.00065 2.64437 R11 2.05841 0.00001 -0.00001 -0.00002 -0.00003 2.05838 R12 2.05685 0.00001 -0.00001 -0.00002 -0.00003 2.05682 R13 3.17549 -0.00022 0.00038 -0.00057 -0.00020 3.17529 R14 2.76778 0.00039 -0.00018 0.00007 -0.00012 2.76766 R15 3.47751 0.00002 0.00003 0.00030 0.00037 3.47788 R16 2.70657 -0.00005 -0.00035 0.00035 -0.00004 2.70653 R17 2.09576 -0.00018 -0.00002 -0.00019 -0.00021 2.09555 R18 2.09307 -0.00018 -0.00033 0.00002 -0.00031 2.09276 R19 2.09065 -0.00013 -0.00020 0.00002 -0.00018 2.09047 R20 2.10392 -0.00012 -0.00005 0.00000 -0.00005 2.10387 A1 2.09876 -0.00003 -0.00001 -0.00003 -0.00002 2.09874 A2 2.09295 0.00005 0.00005 0.00000 0.00003 2.09298 A3 2.09147 -0.00003 -0.00004 0.00003 -0.00001 2.09146 A4 2.09533 -0.00002 -0.00008 0.00007 -0.00002 2.09531 A5 2.10506 0.00002 0.00021 0.00000 0.00014 2.10520 A6 2.08219 0.00000 -0.00014 -0.00006 -0.00013 2.08205 A7 2.08167 0.00002 0.00025 0.00007 0.00030 2.08196 A8 2.10734 0.00001 -0.00069 -0.00017 -0.00075 2.10659 A9 2.09376 -0.00003 0.00043 0.00009 0.00043 2.09419 A10 2.10018 -0.00003 -0.00012 -0.00003 -0.00012 2.10006 A11 2.09328 0.00005 0.00005 0.00002 0.00006 2.09334 A12 2.08968 -0.00002 0.00007 0.00001 0.00007 2.08975 A13 2.09793 0.00003 -0.00004 -0.00004 -0.00008 2.09785 A14 2.09240 -0.00005 0.00008 0.00007 0.00014 2.09254 A15 2.09285 0.00002 -0.00004 -0.00002 -0.00006 2.09279 A16 2.09232 0.00002 -0.00001 -0.00003 -0.00005 2.09227 A17 2.09546 -0.00005 0.00006 0.00007 0.00013 2.09559 A18 2.09539 0.00002 -0.00005 -0.00004 -0.00008 2.09531 A19 1.90475 0.00033 -0.00036 0.00052 0.00012 1.90488 A20 1.77803 0.00003 -0.00002 -0.00031 -0.00006 1.77797 A21 1.80679 -0.00050 0.00072 -0.00030 0.00037 1.80716 A22 2.08100 0.00008 -0.00027 0.00028 0.00016 2.08115 A23 1.90278 -0.00006 0.00057 -0.00107 -0.00047 1.90231 A24 1.97809 -0.00005 -0.00053 0.00013 -0.00042 1.97768 A25 1.96142 0.00021 0.00092 0.00043 0.00135 1.96278 A26 1.79517 0.00001 -0.00042 0.00044 -0.00001 1.79517 A27 1.91644 -0.00010 -0.00060 0.00008 -0.00051 1.91593 A28 1.90241 -0.00004 -0.00010 -0.00001 -0.00010 1.90230 A29 1.98667 -0.00012 -0.00125 -0.00070 -0.00174 1.98493 A30 1.95909 -0.00002 0.00066 0.00013 0.00074 1.95983 A31 1.91543 0.00015 0.00023 0.00039 0.00056 1.91600 A32 1.87057 0.00002 0.00005 0.00044 0.00040 1.87097 A33 1.89520 0.00000 0.00035 -0.00007 0.00024 1.89544 A34 1.82915 -0.00003 0.00004 -0.00015 -0.00008 1.82907 D1 -0.00063 0.00000 0.00086 -0.00082 0.00005 -0.00058 D2 -3.10442 0.00000 0.00127 -0.00091 0.00034 -3.10408 D3 3.13869 0.00000 0.00082 -0.00063 0.00020 3.13888 D4 0.03490 0.00000 0.00122 -0.00072 0.00049 0.03539 D5 0.01342 -0.00001 -0.00029 0.00031 0.00002 0.01345 D6 -3.13406 0.00000 -0.00013 0.00006 -0.00007 -3.13413 D7 -3.12590 -0.00001 -0.00024 0.00012 -0.00013 -3.12602 D8 0.00980 0.00000 -0.00008 -0.00013 -0.00022 0.00958 D9 -0.01464 0.00000 -0.00089 0.00078 -0.00010 -0.01473 D10 3.09584 0.00000 -0.00145 0.00047 -0.00099 3.09485 D11 3.08965 0.00000 -0.00127 0.00087 -0.00038 3.08926 D12 -0.08306 0.00000 -0.00183 0.00056 -0.00128 -0.08434 D13 2.27095 -0.00002 -0.00033 -0.00148 -0.00182 2.26913 D14 0.28313 0.00004 0.00014 -0.00142 -0.00129 0.28184 D15 -1.88339 -0.00004 -0.00005 -0.00185 -0.00190 -1.88530 D16 -0.83311 -0.00002 0.00007 -0.00157 -0.00153 -0.83465 D17 -2.82094 0.00004 0.00053 -0.00151 -0.00100 -2.82193 D18 1.29572 -0.00004 0.00034 -0.00194 -0.00161 1.29411 D19 0.01727 0.00000 0.00034 -0.00025 0.00007 0.01735 D20 -3.13317 0.00000 0.00043 -0.00027 0.00015 -3.13301 D21 -3.09345 0.00000 0.00092 0.00006 0.00098 -3.09247 D22 0.03929 0.00000 0.00101 0.00004 0.00106 0.04036 D23 0.68736 0.00004 0.00383 0.00154 0.00544 0.69280 D24 2.81610 -0.00004 0.00346 0.00170 0.00522 2.82131 D25 -1.44055 0.00001 0.00409 0.00183 0.00592 -1.43464 D26 -2.48556 0.00003 0.00327 0.00123 0.00453 -2.48103 D27 -0.35683 -0.00005 0.00289 0.00139 0.00432 -0.35251 D28 1.66971 0.00000 0.00352 0.00152 0.00502 1.67472 D29 -0.00462 0.00000 0.00024 -0.00025 0.00000 -0.00462 D30 3.13540 0.00001 0.00015 0.00007 0.00023 3.13563 D31 -3.13739 0.00000 0.00015 -0.00023 -0.00008 -3.13746 D32 0.00264 0.00000 0.00006 0.00009 0.00015 0.00279 D33 -0.01082 0.00000 -0.00027 0.00022 -0.00005 -0.01086 D34 3.13667 0.00000 -0.00043 0.00048 0.00005 3.13672 D35 3.13234 0.00000 -0.00018 -0.00010 -0.00028 3.13207 D36 -0.00335 0.00000 -0.00034 0.00016 -0.00018 -0.00354 D37 1.41571 -0.00041 0.00450 0.00048 0.00502 1.42072 D38 -0.48699 0.00002 0.00383 0.00078 0.00459 -0.48240 D39 -0.38801 -0.00006 -0.00443 -0.00199 -0.00641 -0.39441 D40 -2.56496 0.00003 -0.00448 -0.00201 -0.00647 -2.57143 D41 1.75106 0.00005 -0.00472 -0.00202 -0.00669 1.74437 D42 -2.36494 -0.00027 -0.00427 -0.00235 -0.00664 -2.37158 D43 1.74130 -0.00017 -0.00432 -0.00237 -0.00671 1.73460 D44 -0.22587 -0.00015 -0.00456 -0.00237 -0.00692 -0.23279 D45 1.10957 0.00003 -0.00194 0.00081 -0.00109 1.10848 D46 -3.06943 -0.00004 -0.00251 0.00069 -0.00180 -3.07122 D47 -1.04625 -0.00013 -0.00306 0.00093 -0.00214 -1.04838 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.016568 0.001800 NO RMS Displacement 0.002990 0.001200 NO Predicted change in Energy=-1.413865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691170 -1.392536 -0.020689 2 6 0 0.515231 -0.686037 0.067145 3 6 0 0.511563 0.721288 0.039756 4 6 0 -0.710124 1.403201 -0.094207 5 6 0 -1.908213 0.692542 -0.178093 6 6 0 -1.901442 -0.706117 -0.134944 7 1 0 -0.685591 -2.481864 -0.001827 8 1 0 -0.724504 2.491056 -0.124651 9 1 0 -2.851493 1.228328 -0.276190 10 1 0 -2.837663 -1.257870 -0.195990 11 16 0 3.204683 0.735199 -0.692230 12 8 0 2.721836 -0.868143 -0.831994 13 8 0 4.295055 0.825244 0.281417 14 6 0 1.826366 -1.416580 0.141990 15 1 0 1.753726 -2.480765 -0.161214 16 1 0 2.285947 -1.358967 1.147917 17 6 0 1.775036 1.485463 0.191137 18 1 0 1.680223 2.528043 -0.166330 19 1 0 2.032835 1.577202 1.270307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400807 0.000000 3 C 2.432791 1.407596 0.000000 4 C 2.796768 2.427436 1.405514 0.000000 5 C 2.419405 2.798875 2.429732 1.395525 0.000000 6 C 1.396060 2.425191 2.809020 2.422833 1.399341 7 H 1.089505 2.161418 3.419808 3.886241 3.406277 8 H 3.885126 3.415793 2.164940 1.088375 2.153759 9 H 3.406054 3.888123 3.415707 2.156190 1.089250 10 H 2.157846 3.411471 3.897429 3.408531 2.160626 11 S 4.489532 3.135237 2.790859 4.016165 5.138858 12 O 3.547085 2.389711 2.858592 4.181111 4.929572 13 O 5.465552 4.076389 3.792627 5.052420 6.221679 14 C 2.522901 1.502787 2.511899 3.800097 4.300922 15 H 2.679833 2.192502 3.440422 4.600027 4.845612 16 H 3.198435 2.180902 2.950240 4.260151 4.853655 17 C 3.796040 2.513542 1.484333 2.502841 3.785681 18 H 4.584284 3.426664 2.161621 2.642770 4.030643 19 H 4.231574 2.978753 2.135676 3.068550 4.290961 6 7 8 9 10 6 C 0.000000 7 H 2.156221 0.000000 8 H 3.406935 4.974588 0.000000 9 H 2.159774 4.304872 2.478211 0.000000 10 H 1.088425 2.483399 4.304065 2.487530 0.000000 11 S 5.334835 5.095133 4.340932 6.090446 6.381890 12 O 4.678336 3.860549 4.864340 5.980477 5.609315 13 O 6.396483 5.985318 5.304318 7.179592 7.446002 14 C 3.804997 2.732297 4.674147 5.390062 4.678951 15 H 4.063289 2.444520 5.555354 5.914273 4.751582 16 H 4.427885 3.378290 5.050239 5.925829 5.297894 17 C 4.292533 4.672430 2.712681 4.657175 5.380775 18 H 4.825878 5.542861 2.405372 4.715695 5.894516 19 H 4.760967 5.048186 3.222414 5.135175 5.823179 11 12 13 14 15 11 S 0.000000 12 O 1.680291 0.000000 13 O 1.464585 2.565591 0.000000 14 C 2.688091 1.432234 3.337610 0.000000 15 H 3.567867 1.996931 4.193324 1.108918 0.000000 16 H 2.935259 2.085894 3.091620 1.107439 1.804304 17 C 1.840414 2.735450 2.606633 2.902912 3.981905 18 H 2.411398 3.614159 3.152356 3.959352 5.009350 19 H 2.435929 3.297590 2.580888 3.206003 4.312105 16 17 18 19 16 H 0.000000 17 C 3.044214 0.000000 18 H 4.147649 1.106231 0.000000 19 H 2.949599 1.113321 1.758511 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 -2.057544 1.286322 -0.100277 2 6 0 -0.777319 0.730183 -0.218571 3 6 0 -0.606642 -0.665649 -0.156531 4 6 0 -1.729358 -1.487451 0.042519 5 6 0 -3.001995 -0.926285 0.156438 6 6 0 -3.169101 0.460868 0.078745 7 1 0 -2.186854 2.367156 -0.146072 8 1 0 -1.608536 -2.567560 0.100197 9 1 0 -3.867911 -1.570163 0.305024 10 1 0 -4.163301 0.895699 0.163352 11 16 0 2.092528 -0.329153 0.468084 12 8 0 1.421306 1.206612 0.587519 13 8 0 3.149533 -0.313776 -0.545579 14 6 0 0.430267 1.612881 -0.363313 15 1 0 0.238202 2.668632 -0.083670 16 1 0 0.856533 1.582453 -1.384975 17 6 0 0.734973 -1.273894 -0.339154 18 1 0 0.782352 -2.309354 0.047273 19 1 0 0.962667 -1.364962 -1.425130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4270000 0.6882727 0.5671364 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1090479056 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000074 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789578691548E-01 A.U. after 13 cycles NFock= 12 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 -0.000200307 -0.000133635 -0.000013878 2 6 0.000424601 -0.000699928 -0.000020182 3 6 0.000339256 0.000720171 -0.000059915 4 6 -0.000154772 0.000142154 -0.000016825 5 6 0.000030147 0.000200686 -0.000021201 6 6 0.000034103 -0.000203481 -0.000002019 7 1 -0.000027037 -0.000011997 -0.000001074 8 1 -0.000026105 0.000010321 0.000001860 9 1 0.000010642 0.000024736 0.000004006 10 1 0.000009957 -0.000025013 0.000002632 11 16 -0.000116559 -0.000644846 -0.000601722 12 8 -0.000156099 0.000273398 -0.000099666 13 8 0.000116384 0.000443482 0.000429210 14 6 -0.000251669 0.000005302 0.000255801 15 1 0.000007897 0.000100045 0.000007428 16 1 0.000031709 -0.000056627 -0.000140724 17 6 -0.000111420 -0.000038166 0.000365654 18 1 0.000043905 -0.000097752 0.000050081 19 1 -0.000004634 -0.000008849 -0.000139465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720171 RMS 0.000234592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610860 RMS 0.000132682 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 DE= -2.58D-06 DEPred=-1.41D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 4.0363D+00 6.7447D-02 Trust test= 1.82D+00 RLast= 2.25D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 ITU= 1 0 0 1 0 Eigenvalues --- 0.00094 0.00470 0.00691 0.01081 0.01181 Eigenvalues --- 0.01639 0.02021 0.02265 0.02311 0.02655 Eigenvalues --- 0.03012 0.03397 0.03999 0.04216 0.04427 Eigenvalues --- 0.05572 0.07978 0.09158 0.09688 0.10127 Eigenvalues --- 0.10945 0.11135 0.11196 0.11277 0.12357 Eigenvalues --- 0.12605 0.14361 0.14506 0.15042 0.17539 Eigenvalues --- 0.18325 0.19608 0.23100 0.25091 0.26335 Eigenvalues --- 0.26655 0.27600 0.27981 0.28075 0.28353 Eigenvalues --- 0.28929 0.31155 0.38343 0.39284 0.40434 Eigenvalues --- 0.42092 0.50965 0.66624 0.72299 0.77759 Eigenvalues --- 1.39661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.95693276D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74162 -0.66651 -0.13693 0.04733 0.01449 Iteration 1 RMS(Cart)= 0.00622723 RMS(Int)= 0.00002645 Iteration 2 RMS(Cart)= 0.00003031 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64714 0.00021 0.00011 -0.00019 -0.00009 2.64706 R2 2.63817 -0.00001 -0.00010 0.00004 -0.00006 2.63811 R3 2.05887 0.00001 0.00004 -0.00002 0.00003 2.05889 R4 2.65997 0.00061 -0.00056 0.00024 -0.00032 2.65965 R5 2.83986 -0.00031 -0.00045 -0.00001 -0.00046 2.83939 R6 2.65604 0.00017 0.00001 -0.00033 -0.00032 2.65572 R7 2.80498 -0.00025 -0.00023 -0.00005 -0.00028 2.80471 R8 2.63716 -0.00001 -0.00006 0.00003 -0.00003 2.63713 R9 2.05673 0.00001 0.00001 0.00001 0.00002 2.05675 R10 2.64437 0.00028 0.00051 -0.00017 0.00034 2.64471 R11 2.05838 0.00000 -0.00002 0.00002 0.00000 2.05838 R12 2.05682 0.00000 -0.00002 0.00003 0.00001 2.05683 R13 3.17529 -0.00010 0.00026 0.00019 0.00045 3.17575 R14 2.76766 0.00040 -0.00036 0.00019 -0.00017 2.76750 R15 3.47788 0.00003 0.00036 0.00000 0.00037 3.47825 R16 2.70653 0.00008 -0.00041 0.00058 0.00016 2.70669 R17 2.09555 -0.00010 -0.00023 0.00006 -0.00017 2.09538 R18 2.09276 -0.00012 -0.00041 0.00022 -0.00018 2.09257 R19 2.09047 -0.00011 -0.00025 0.00008 -0.00016 2.09031 R20 2.10387 -0.00014 -0.00015 0.00012 -0.00003 2.10384 A1 2.09874 -0.00004 -0.00005 -0.00015 -0.00019 2.09855 A2 2.09298 0.00005 0.00012 0.00002 0.00013 2.09311 A3 2.09146 -0.00001 -0.00007 0.00013 0.00006 2.09152 A4 2.09531 -0.00004 -0.00001 0.00001 -0.00001 2.09530 A5 2.10520 0.00009 0.00041 0.00042 0.00082 2.10603 A6 2.08205 -0.00005 -0.00041 -0.00045 -0.00085 2.08121 A7 2.08196 -0.00003 0.00034 0.00011 0.00044 2.08240 A8 2.10659 0.00002 -0.00102 -0.00097 -0.00196 2.10463 A9 2.09419 0.00001 0.00066 0.00087 0.00151 2.09569 A10 2.10006 -0.00004 -0.00019 -0.00013 -0.00032 2.09974 A11 2.09334 0.00005 0.00010 0.00007 0.00017 2.09351 A12 2.08975 -0.00001 0.00009 0.00006 0.00015 2.08990 A13 2.09785 0.00008 -0.00006 0.00007 0.00001 2.09785 A14 2.09254 -0.00007 0.00010 -0.00006 0.00005 2.09259 A15 2.09279 -0.00001 -0.00004 -0.00001 -0.00005 2.09274 A16 2.09227 0.00008 -0.00002 0.00009 0.00007 2.09235 A17 2.09559 -0.00007 0.00008 -0.00006 0.00002 2.09561 A18 2.09531 -0.00001 -0.00006 -0.00003 -0.00009 2.09522 A19 1.90488 0.00034 -0.00008 0.00017 0.00007 1.90494 A20 1.77797 0.00002 -0.00012 -0.00045 -0.00050 1.77747 A21 1.80716 -0.00056 0.00066 -0.00150 -0.00086 1.80631 A22 2.08115 0.00012 -0.00005 0.00036 0.00035 2.08150 A23 1.90231 -0.00004 -0.00005 -0.00002 -0.00006 1.90225 A24 1.97768 0.00000 -0.00044 0.00026 -0.00020 1.97748 A25 1.96278 0.00010 0.00155 -0.00011 0.00145 1.96423 A26 1.79517 0.00001 -0.00010 0.00013 0.00002 1.79518 A27 1.91593 -0.00006 -0.00086 -0.00020 -0.00107 1.91487 A28 1.90230 -0.00003 -0.00028 -0.00005 -0.00033 1.90197 A29 1.98493 -0.00006 -0.00193 -0.00062 -0.00250 1.98243 A30 1.95983 -0.00005 0.00084 0.00024 0.00107 1.96090 A31 1.91600 0.00012 0.00077 0.00004 0.00081 1.91680 A32 1.87097 0.00000 0.00031 0.00023 0.00053 1.87149 A33 1.89544 -0.00001 -0.00001 0.00048 0.00046 1.89590 A34 1.82907 -0.00002 0.00014 -0.00035 -0.00020 1.82887 D1 -0.00058 0.00000 0.00017 -0.00011 0.00006 -0.00053 D2 -3.10408 0.00001 0.00044 0.00046 0.00090 -3.10317 D3 3.13888 0.00000 0.00025 -0.00011 0.00014 3.13903 D4 0.03539 0.00000 0.00052 0.00047 0.00099 0.03638 D5 0.01345 0.00000 -0.00028 0.00020 -0.00009 0.01336 D6 -3.13413 0.00000 -0.00023 0.00016 -0.00007 -3.13420 D7 -3.12602 0.00000 -0.00037 0.00019 -0.00018 -3.12620 D8 0.00958 0.00000 -0.00031 0.00016 -0.00016 0.00943 D9 -0.01473 0.00000 0.00017 -0.00012 0.00005 -0.01469 D10 3.09485 0.00003 -0.00058 -0.00002 -0.00060 3.09425 D11 3.08926 0.00000 -0.00008 -0.00067 -0.00075 3.08851 D12 -0.08434 0.00003 -0.00083 -0.00057 -0.00140 -0.08574 D13 2.26913 0.00002 -0.00260 -0.00184 -0.00445 2.26468 D14 0.28184 0.00003 -0.00219 -0.00214 -0.00433 0.27752 D15 -1.88530 -0.00002 -0.00271 -0.00218 -0.00488 -1.89018 D16 -0.83465 0.00003 -0.00234 -0.00128 -0.00363 -0.83828 D17 -2.82193 0.00003 -0.00193 -0.00157 -0.00351 -2.82544 D18 1.29411 -0.00001 -0.00245 -0.00162 -0.00406 1.29005 D19 0.01735 0.00000 -0.00039 0.00026 -0.00013 0.01722 D20 -3.13301 0.00000 -0.00020 0.00016 -0.00003 -3.13305 D21 -3.09247 -0.00003 0.00037 0.00020 0.00058 -3.09189 D22 0.04036 -0.00003 0.00057 0.00010 0.00067 0.04103 D23 0.69280 0.00002 0.00614 0.00456 0.01070 0.70350 D24 2.82131 -0.00006 0.00575 0.00458 0.01034 2.83165 D25 -1.43464 -0.00003 0.00693 0.00433 0.01125 -1.42338 D26 -2.48103 0.00004 0.00538 0.00464 0.01003 -2.47100 D27 -0.35251 -0.00003 0.00499 0.00467 0.00966 -0.34285 D28 1.67472 0.00000 0.00617 0.00442 0.01058 1.68530 D29 -0.00462 0.00000 0.00028 -0.00018 0.00010 -0.00452 D30 3.13563 0.00000 0.00036 -0.00013 0.00023 3.13586 D31 -3.13746 -0.00001 0.00008 -0.00008 0.00001 -3.13746 D32 0.00279 -0.00001 0.00016 -0.00003 0.00014 0.00292 D33 -0.01086 0.00000 0.00006 -0.00005 0.00001 -0.01085 D34 3.13672 0.00000 0.00000 -0.00001 -0.00001 3.13671 D35 3.13207 0.00000 -0.00002 -0.00010 -0.00012 3.13195 D36 -0.00354 0.00000 -0.00007 -0.00007 -0.00014 -0.00368 D37 1.42072 -0.00044 0.00706 0.00272 0.00979 1.43051 D38 -0.48240 0.00005 0.00641 0.00453 0.01094 -0.47147 D39 -0.39441 -0.00007 -0.00808 -0.00589 -0.01398 -0.40839 D40 -2.57143 0.00002 -0.00809 -0.00596 -0.01405 -2.58548 D41 1.74437 0.00004 -0.00840 -0.00590 -0.01430 1.73007 D42 -2.37158 -0.00026 -0.00817 -0.00541 -0.01359 -2.38517 D43 1.73460 -0.00016 -0.00818 -0.00548 -0.01366 1.72093 D44 -0.23279 -0.00014 -0.00849 -0.00542 -0.01391 -0.24670 D45 1.10848 -0.00002 -0.00180 -0.00127 -0.00305 1.10542 D46 -3.07122 -0.00002 -0.00240 -0.00091 -0.00330 -3.07452 D47 -1.04838 -0.00007 -0.00314 -0.00100 -0.00413 -1.05251 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.033738 0.001800 NO RMS Displacement 0.006233 0.001200 NO Predicted change in Energy=-2.578439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691708 -1.392536 -0.020630 2 6 0 0.514463 -0.685993 0.069279 3 6 0 0.510808 0.721149 0.041312 4 6 0 -0.710196 1.403429 -0.095232 5 6 0 -1.908161 0.692849 -0.181281 6 6 0 -1.901605 -0.705975 -0.137598 7 1 0 -0.686296 -2.481867 -0.001189 8 1 0 -0.724260 2.491286 -0.126087 9 1 0 -2.851207 1.228633 -0.281608 10 1 0 -2.837806 -1.257581 -0.200334 11 16 0 3.199112 0.735941 -0.699953 12 8 0 2.720418 -0.869661 -0.830653 13 8 0 4.297759 0.832676 0.263563 14 6 0 1.825924 -1.415258 0.145946 15 1 0 1.753635 -2.480438 -0.153495 16 1 0 2.287497 -1.354213 1.150650 17 6 0 1.775213 1.482862 0.195850 18 1 0 1.681465 2.528691 -0.152010 19 1 0 2.037249 1.564694 1.274780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400762 0.000000 3 C 2.432600 1.407425 0.000000 4 C 2.797021 2.427455 1.405347 0.000000 5 C 2.419586 2.798767 2.429354 1.395510 0.000000 6 C 1.396030 2.424991 2.808634 2.422981 1.399521 7 H 1.089518 2.161470 3.419675 3.886507 3.406495 8 H 3.885390 3.415803 2.164902 1.088386 2.153844 9 H 3.406181 3.888014 3.415401 2.156205 1.089250 10 H 2.157834 3.411322 3.897048 3.408629 2.160737 11 S 4.486688 3.133840 2.788668 4.011722 5.133723 12 O 3.545721 2.389529 2.858912 4.180537 4.928171 13 O 5.470567 4.081351 3.795106 5.053128 6.223413 14 C 2.523239 1.502542 2.510918 3.799350 4.300533 15 H 2.679717 2.192078 3.439873 4.599812 4.845541 16 H 3.201410 2.181634 2.948624 4.259457 4.854693 17 C 3.794796 2.511861 1.484187 2.503656 3.785973 18 H 4.585327 3.427107 2.162179 2.643762 4.031945 19 H 4.227351 2.972827 2.136125 3.074311 4.294937 6 7 8 9 10 6 C 0.000000 7 H 2.156241 0.000000 8 H 3.407162 4.974866 0.000000 9 H 2.159905 4.305030 2.478383 0.000000 10 H 1.088429 2.483451 4.304253 2.487578 0.000000 11 S 5.330354 5.093030 4.336289 6.084744 6.377157 12 O 4.676561 3.859135 4.863968 5.978904 5.607285 13 O 6.400038 5.991418 5.303158 7.180648 7.449877 14 C 3.804991 2.733232 4.673171 5.389667 4.679226 15 H 4.063219 2.444680 5.555065 5.914236 4.751726 16 H 4.430392 3.382570 5.048624 5.926950 5.301248 17 C 4.291991 4.670860 2.714393 4.657935 5.380236 18 H 4.827179 5.543892 2.406155 4.717209 5.895931 19 H 4.760810 5.041869 3.232171 5.141233 5.823002 11 12 13 14 15 11 S 0.000000 12 O 1.680532 0.000000 13 O 1.464495 2.565787 0.000000 14 C 2.688651 1.432320 3.343203 0.000000 15 H 3.568349 1.996952 4.198003 1.108828 0.000000 16 H 2.936753 2.085132 3.100090 1.107342 1.803936 17 C 1.840609 2.735230 2.605871 2.898993 3.978725 18 H 2.411939 3.617842 3.145499 3.957825 5.009649 19 H 2.436458 3.290236 2.582308 3.193593 4.299243 16 17 18 19 16 H 0.000000 17 C 3.036951 0.000000 18 H 4.140187 1.106144 0.000000 19 H 2.932243 1.113306 1.758295 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 -2.058227 1.285613 -0.098664 2 6 0 -0.778081 0.730333 -0.221234 3 6 0 -0.606391 -0.665258 -0.160455 4 6 0 -1.727497 -1.488243 0.041573 5 6 0 -3.000152 -0.928058 0.159860 6 6 0 -3.168527 0.459195 0.083456 7 1 0 -2.188497 2.366381 -0.143615 8 1 0 -1.605562 -2.568291 0.098243 9 1 0 -3.865143 -1.572590 0.310974 10 1 0 -4.162808 0.893172 0.171476 11 16 0 2.089001 -0.328902 0.470732 12 8 0 1.420406 1.208776 0.583500 13 8 0 3.154167 -0.316981 -0.534268 14 6 0 0.429155 1.612720 -0.368231 15 1 0 0.236816 2.668942 -0.090922 16 1 0 0.856636 1.580638 -1.389229 17 6 0 0.735903 -1.269932 -0.348675 18 1 0 0.785537 -2.309170 0.026923 19 1 0 0.965309 -1.349230 -1.435199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4271924 0.6885020 0.5673299 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1215895666 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000125 -0.000175 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) = -0.789607940674E-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 -0.000229273 -0.000179440 -0.000011283 2 6 0.000333701 -0.000816555 -0.000014293 3 6 0.000425705 0.000877659 0.000080630 4 6 -0.000225477 0.000204741 -0.000039442 5 6 0.000012903 0.000065312 -0.000038105 6 6 0.000004532 -0.000062991 -0.000001010 7 1 -0.000021980 -0.000005278 -0.000007381 8 1 -0.000021875 0.000003707 0.000005807 9 1 0.000012359 0.000018075 0.000010592 10 1 0.000012606 -0.000018487 0.000003972 11 16 -0.000114070 -0.000640079 -0.000491945 12 8 -0.000192613 0.000318296 -0.000176065 13 8 0.000206369 0.000426110 0.000410402 14 6 -0.000047823 -0.000123317 0.000218596 15 1 0.000022372 0.000035917 -0.000015773 16 1 -0.000064996 -0.000035722 -0.000059033 17 6 -0.000118886 0.000026372 0.000246766 18 1 0.000023092 -0.000093977 0.000050763 19 1 -0.000016646 -0.000000342 -0.000173198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877659 RMS 0.000242378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815618 RMS 0.000138541 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 DE= -2.92D-06 DEPred=-2.58D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 4.0363D+00 1.4074D-01 Trust test= 1.13D+00 RLast= 4.69D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00104 0.00452 0.00681 0.01081 0.01180 Eigenvalues --- 0.01644 0.01904 0.02265 0.02318 0.02661 Eigenvalues --- 0.03010 0.03391 0.03986 0.04319 0.04616 Eigenvalues --- 0.05514 0.07934 0.09195 0.09722 0.10060 Eigenvalues --- 0.10778 0.10945 0.11145 0.11261 0.12380 Eigenvalues --- 0.12747 0.13799 0.14405 0.15036 0.17337 Eigenvalues --- 0.18311 0.18480 0.22506 0.25243 0.26317 Eigenvalues --- 0.26685 0.27600 0.27983 0.28088 0.28361 Eigenvalues --- 0.28914 0.31087 0.38056 0.38950 0.39809 Eigenvalues --- 0.41984 0.50999 0.66625 0.71868 0.77189 Eigenvalues --- 1.20083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.10205541D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23375 0.20148 -0.46214 0.06052 -0.03361 Iteration 1 RMS(Cart)= 0.00298134 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64706 0.00025 0.00024 -0.00004 0.00020 2.64725 R2 2.63811 0.00003 -0.00009 0.00008 -0.00001 2.63811 R3 2.05889 0.00001 0.00001 -0.00002 -0.00001 2.05888 R4 2.65965 0.00082 -0.00045 0.00046 0.00001 2.65966 R5 2.83939 -0.00016 -0.00015 -0.00011 -0.00026 2.83914 R6 2.65572 0.00026 0.00009 0.00008 0.00016 2.65588 R7 2.80471 -0.00023 -0.00007 0.00009 0.00002 2.80472 R8 2.63713 0.00003 -0.00007 0.00007 0.00000 2.63713 R9 2.05675 0.00000 0.00001 -0.00004 -0.00003 2.05672 R10 2.64471 0.00017 0.00037 -0.00015 0.00023 2.64494 R11 2.05838 0.00000 -0.00001 0.00001 0.00000 2.05838 R12 2.05683 0.00000 -0.00001 0.00001 0.00000 2.05683 R13 3.17575 -0.00005 -0.00014 -0.00084 -0.00098 3.17476 R14 2.76750 0.00045 0.00001 -0.00001 0.00000 2.76750 R15 3.47825 0.00006 0.00021 0.00026 0.00046 3.47870 R16 2.70669 0.00014 0.00011 0.00019 0.00030 2.70700 R17 2.09538 -0.00003 -0.00011 0.00001 -0.00010 2.09528 R18 2.09257 -0.00008 -0.00015 -0.00006 -0.00020 2.09237 R19 2.09031 -0.00011 -0.00009 -0.00006 -0.00015 2.09016 R20 2.10384 -0.00017 0.00002 -0.00013 -0.00011 2.10373 A1 2.09855 -0.00004 -0.00004 -0.00005 -0.00010 2.09845 A2 2.09311 0.00005 0.00001 0.00005 0.00006 2.09318 A3 2.09152 0.00000 0.00004 0.00000 0.00004 2.09156 A4 2.09530 -0.00007 -0.00001 -0.00004 -0.00005 2.09525 A5 2.10603 0.00013 0.00010 0.00046 0.00058 2.10660 A6 2.08121 -0.00006 -0.00010 -0.00042 -0.00054 2.08067 A7 2.08240 -0.00008 0.00020 0.00000 0.00021 2.08261 A8 2.10463 0.00005 -0.00058 -0.00031 -0.00092 2.10370 A9 2.09569 0.00003 0.00037 0.00032 0.00071 2.09640 A10 2.09974 -0.00004 -0.00009 -0.00010 -0.00020 2.09954 A11 2.09351 0.00004 0.00004 0.00003 0.00007 2.09358 A12 2.08990 0.00000 0.00005 0.00007 0.00013 2.09003 A13 2.09785 0.00012 -0.00004 0.00009 0.00005 2.09790 A14 2.09259 -0.00008 0.00009 -0.00009 -0.00001 2.09259 A15 2.09274 -0.00004 -0.00004 0.00000 -0.00005 2.09270 A16 2.09235 0.00011 -0.00002 0.00011 0.00009 2.09244 A17 2.09561 -0.00008 0.00008 -0.00011 -0.00003 2.09558 A18 2.09522 -0.00003 -0.00006 0.00000 -0.00006 2.09515 A19 1.90494 0.00032 0.00014 0.00202 0.00218 1.90712 A20 1.77747 0.00005 -0.00006 -0.00042 -0.00053 1.77693 A21 1.80631 -0.00045 -0.00029 -0.00051 -0.00080 1.80551 A22 2.08150 0.00017 0.00016 -0.00012 0.00002 2.08152 A23 1.90225 -0.00010 -0.00028 -0.00101 -0.00130 1.90095 A24 1.97748 0.00005 -0.00025 0.00039 0.00015 1.97763 A25 1.96423 0.00000 0.00073 0.00002 0.00075 1.96498 A26 1.79518 0.00004 0.00003 0.00016 0.00019 1.79538 A27 1.91487 0.00003 -0.00029 0.00037 0.00008 1.91495 A28 1.90197 -0.00001 -0.00002 0.00008 0.00006 1.90203 A29 1.98243 -0.00007 -0.00110 -0.00023 -0.00137 1.98106 A30 1.96090 -0.00005 0.00046 0.00024 0.00072 1.96162 A31 1.91680 0.00012 0.00026 0.00018 0.00045 1.91726 A32 1.87149 0.00004 0.00030 0.00019 0.00050 1.87200 A33 1.89590 -0.00002 0.00029 -0.00028 0.00002 1.89593 A34 1.82887 -0.00002 -0.00013 -0.00012 -0.00025 1.82862 D1 -0.00053 -0.00001 0.00002 0.00026 0.00028 -0.00025 D2 -3.10317 0.00001 0.00027 0.00033 0.00059 -3.10258 D3 3.13903 -0.00001 0.00011 0.00004 0.00015 3.13917 D4 0.03638 0.00001 0.00036 0.00011 0.00046 0.03684 D5 0.01336 0.00001 0.00006 -0.00024 -0.00018 0.01318 D6 -3.13420 0.00000 0.00000 -0.00007 -0.00007 -3.13427 D7 -3.12620 0.00001 -0.00003 -0.00002 -0.00005 -3.12625 D8 0.00943 0.00000 -0.00009 0.00015 0.00007 0.00949 D9 -0.01469 0.00001 -0.00012 0.00001 -0.00012 -0.01480 D10 3.09425 0.00007 -0.00073 0.00038 -0.00035 3.09390 D11 3.08851 -0.00001 -0.00036 -0.00004 -0.00040 3.08811 D12 -0.08574 0.00006 -0.00097 0.00033 -0.00064 -0.08637 D13 2.26468 0.00005 -0.00119 -0.00158 -0.00277 2.26191 D14 0.27752 0.00004 -0.00091 -0.00137 -0.00228 0.27524 D15 -1.89018 0.00002 -0.00127 -0.00180 -0.00308 -1.89326 D16 -0.83828 0.00006 -0.00095 -0.00152 -0.00246 -0.84074 D17 -2.82544 0.00005 -0.00067 -0.00131 -0.00198 -2.82742 D18 1.29005 0.00004 -0.00103 -0.00174 -0.00278 1.28727 D19 0.01722 0.00000 0.00014 -0.00028 -0.00015 0.01707 D20 -3.13305 0.00001 0.00016 -0.00020 -0.00004 -3.13309 D21 -3.09189 -0.00006 0.00076 -0.00064 0.00012 -3.09177 D22 0.04103 -0.00005 0.00078 -0.00056 0.00022 0.04125 D23 0.70350 -0.00004 0.00390 0.00079 0.00468 0.70818 D24 2.83165 -0.00008 0.00382 0.00105 0.00486 2.83652 D25 -1.42338 -0.00006 0.00410 0.00117 0.00527 -1.41811 D26 -2.47100 0.00002 0.00329 0.00115 0.00444 -2.46656 D27 -0.34285 -0.00001 0.00321 0.00142 0.00462 -0.33823 D28 1.68530 0.00001 0.00348 0.00153 0.00503 1.69033 D29 -0.00452 -0.00001 -0.00005 0.00030 0.00025 -0.00427 D30 3.13586 0.00000 0.00010 -0.00001 0.00009 3.13595 D31 -3.13746 -0.00002 -0.00007 0.00021 0.00015 -3.13731 D32 0.00292 -0.00001 0.00008 -0.00009 -0.00001 0.00292 D33 -0.01085 0.00000 -0.00005 -0.00003 -0.00008 -0.01094 D34 3.13671 0.00000 0.00001 -0.00021 -0.00020 3.13651 D35 3.13195 0.00000 -0.00020 0.00027 0.00007 3.13202 D36 -0.00368 0.00000 -0.00014 0.00009 -0.00004 -0.00372 D37 1.43051 -0.00036 0.00299 -0.00131 0.00168 1.43220 D38 -0.47147 0.00001 0.00330 -0.00124 0.00206 -0.46941 D39 -0.40839 -0.00004 -0.00458 -0.00037 -0.00495 -0.41334 D40 -2.58548 0.00004 -0.00465 -0.00067 -0.00531 -2.59079 D41 1.73007 0.00006 -0.00478 -0.00049 -0.00528 1.72479 D42 -2.38517 -0.00025 -0.00462 -0.00224 -0.00685 -2.39201 D43 1.72093 -0.00017 -0.00469 -0.00253 -0.00721 1.71372 D44 -0.24670 -0.00016 -0.00482 -0.00236 -0.00718 -0.25388 D45 1.10542 -0.00003 -0.00085 0.00233 0.00147 1.10689 D46 -3.07452 0.00000 -0.00125 0.00240 0.00114 -3.07339 D47 -1.05251 0.00001 -0.00139 0.00273 0.00134 -1.05118 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.014824 0.001800 NO RMS Displacement 0.002983 0.001200 NO Predicted change in Energy=-1.766114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692085 -1.392680 -0.020483 2 6 0 0.514143 -0.686147 0.070331 3 6 0 0.510531 0.720998 0.042113 4 6 0 -0.710267 1.403562 -0.095726 5 6 0 -1.908147 0.692982 -0.182975 6 6 0 -1.901740 -0.705950 -0.138924 7 1 0 -0.686840 -2.482001 -0.000718 8 1 0 -0.724148 2.491400 -0.126729 9 1 0 -2.851075 1.228766 -0.284386 10 1 0 -2.837956 -1.257441 -0.202423 11 16 0 3.196658 0.735609 -0.703224 12 8 0 2.718249 -0.869748 -0.831250 13 8 0 4.298935 0.836436 0.255719 14 6 0 1.825819 -1.414653 0.147857 15 1 0 1.754017 -2.480405 -0.149454 16 1 0 2.288767 -1.351257 1.151666 17 6 0 1.775456 1.481558 0.198147 18 1 0 1.682460 2.528898 -0.145093 19 1 0 2.039525 1.558761 1.276861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400865 0.000000 3 C 2.432661 1.407432 0.000000 4 C 2.797314 2.427682 1.405434 0.000000 5 C 2.419752 2.798865 2.429290 1.395511 0.000000 6 C 1.396027 2.425009 2.808559 2.423121 1.399640 7 H 1.089512 2.161596 3.419756 3.886795 3.406659 8 H 3.885665 3.415992 2.165009 1.088368 2.153908 9 H 3.406298 3.888111 3.415381 2.156201 1.089248 10 H 2.157812 3.411355 3.896971 3.408721 2.160804 11 S 4.485318 3.132996 2.787655 4.009898 5.131424 12 O 3.544176 2.388439 2.857841 4.178955 4.926045 13 O 5.473165 4.083783 3.796177 5.053440 6.224219 14 C 2.523621 1.502407 2.510412 3.799132 4.300474 15 H 2.680148 2.192021 3.439758 4.600085 4.845921 16 H 3.203300 2.181960 2.947452 4.259017 4.855334 17 C 3.794444 2.511213 1.484195 2.504250 3.786296 18 H 4.586150 3.427519 2.162629 2.644610 4.032924 19 H 4.225612 2.970204 2.136415 3.077245 4.297069 6 7 8 9 10 6 C 0.000000 7 H 2.156256 0.000000 8 H 3.407333 4.975136 0.000000 9 H 2.159982 4.305133 2.478491 0.000000 10 H 1.088428 2.483452 4.304384 2.487592 0.000000 11 S 5.328244 5.091962 4.334497 6.082245 6.374921 12 O 4.674446 3.857949 4.862485 5.976637 5.605100 13 O 6.401802 5.994642 5.302503 7.181106 7.451808 14 C 3.805154 2.734001 4.672791 5.389604 4.679553 15 H 4.063663 2.445385 5.555237 5.914645 4.752333 16 H 4.431974 3.385381 5.047570 5.927625 5.303362 17 C 4.291920 4.670358 2.715390 4.658490 5.380162 18 H 4.828122 5.544685 2.406969 4.718335 5.896932 19 H 4.760979 5.039149 3.236937 5.144352 5.823151 11 12 13 14 15 11 S 0.000000 12 O 1.680011 0.000000 13 O 1.464497 2.567321 0.000000 14 C 2.688338 1.432481 3.345943 0.000000 15 H 3.567999 1.997199 4.200263 1.108773 0.000000 16 H 2.935966 2.085249 3.103144 1.107236 1.803842 17 C 1.840850 2.734440 2.605272 2.897085 3.977240 18 H 2.412508 3.618628 3.141818 3.957014 5.009816 19 H 2.436652 3.286709 2.582522 3.187711 4.293104 16 17 18 19 16 H 0.000000 17 C 3.032743 0.000000 18 H 4.135795 1.106066 0.000000 19 H 2.923354 1.113245 1.758015 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 -2.058643 1.285238 -0.098363 2 6 0 -0.778342 0.730448 -0.222704 3 6 0 -0.606074 -0.665095 -0.162289 4 6 0 -1.726498 -1.488774 0.041294 5 6 0 -2.999159 -0.929040 0.161638 6 6 0 -3.168239 0.458261 0.085479 7 1 0 -2.189494 2.365936 -0.143157 8 1 0 -1.603965 -2.568753 0.097635 9 1 0 -3.863686 -1.573890 0.314030 10 1 0 -4.162600 0.891757 0.174937 11 16 0 2.087495 -0.327997 0.471799 12 8 0 1.418625 1.209119 0.582810 13 8 0 3.156425 -0.318806 -0.529230 14 6 0 0.428781 1.612569 -0.370836 15 1 0 0.236541 2.669186 -0.095191 16 1 0 0.857440 1.578884 -1.391173 17 6 0 0.736652 -1.268056 -0.352967 18 1 0 0.787604 -2.308952 0.017605 19 1 0 0.966980 -1.342016 -1.439610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4273842 0.6886194 0.5674690 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1303833633 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000080 -0.000122 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) = -0.789631656631E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 -0.000174705 -0.000118860 -0.000028601 2 6 0.000124462 -0.000827295 0.000056775 3 6 0.000388052 0.000969385 0.000139844 4 6 -0.000157323 0.000121796 -0.000048479 5 6 0.000043742 0.000005452 -0.000023108 6 6 0.000031148 0.000001144 0.000007827 7 1 -0.000013959 0.000000673 -0.000006083 8 1 -0.000014961 0.000001030 0.000007247 9 1 0.000012926 0.000013479 0.000008192 10 1 0.000012693 -0.000014175 0.000000979 11 16 -0.000069471 -0.000333054 -0.000529861 12 8 -0.000087244 0.000156680 -0.000102226 13 8 0.000193683 0.000312180 0.000387568 14 6 -0.000039605 -0.000167473 0.000113691 15 1 0.000025086 0.000017581 -0.000016655 16 1 -0.000079419 -0.000034502 -0.000030001 17 6 -0.000177628 -0.000007739 0.000200464 18 1 0.000009188 -0.000101851 0.000028013 19 1 -0.000026666 0.000005550 -0.000165587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969385 RMS 0.000221353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000829777 RMS 0.000127557 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 DE= -2.37D-06 DEPred=-1.77D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 4.0363D+00 6.2876D-02 Trust test= 1.34D+00 RLast= 2.10D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 0 1 0 0 1 0 Eigenvalues --- 0.00091 0.00536 0.00711 0.01082 0.01181 Eigenvalues --- 0.01642 0.02138 0.02269 0.02321 0.02661 Eigenvalues --- 0.03011 0.03407 0.03983 0.04348 0.04614 Eigenvalues --- 0.05573 0.07815 0.09210 0.09355 0.10026 Eigenvalues --- 0.10524 0.10948 0.11129 0.11212 0.11269 Eigenvalues --- 0.12708 0.13157 0.14402 0.15057 0.16191 Eigenvalues --- 0.17840 0.18423 0.22086 0.25969 0.26301 Eigenvalues --- 0.26828 0.27581 0.27999 0.28212 0.28466 Eigenvalues --- 0.28860 0.31006 0.38187 0.38965 0.40131 Eigenvalues --- 0.42009 0.50284 0.66620 0.72615 0.74877 Eigenvalues --- 0.91908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.17140969D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83469 -0.29775 -1.47090 0.91565 0.01832 Iteration 1 RMS(Cart)= 0.00298146 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64725 0.00014 -0.00023 0.00028 0.00006 2.64731 R2 2.63811 0.00000 0.00010 -0.00007 0.00003 2.63814 R3 2.05888 0.00000 -0.00002 0.00002 0.00000 2.05888 R4 2.65966 0.00083 0.00058 0.00006 0.00064 2.66030 R5 2.83914 -0.00006 -0.00018 0.00001 -0.00017 2.83897 R6 2.65588 0.00013 -0.00022 0.00027 0.00004 2.65593 R7 2.80472 -0.00028 -0.00004 -0.00032 -0.00036 2.80436 R8 2.63713 -0.00001 0.00009 -0.00008 0.00001 2.63715 R9 2.05672 0.00000 -0.00002 0.00002 -0.00001 2.05671 R10 2.64494 0.00009 -0.00025 0.00036 0.00010 2.64504 R11 2.05838 -0.00001 0.00002 -0.00002 0.00000 2.05839 R12 2.05683 0.00000 0.00003 -0.00003 0.00000 2.05683 R13 3.17476 0.00010 -0.00039 -0.00067 -0.00106 3.17370 R14 2.76750 0.00042 0.00005 0.00036 0.00041 2.76791 R15 3.47870 0.00010 0.00023 0.00030 0.00053 3.47923 R16 2.70700 0.00018 0.00048 0.00002 0.00050 2.70750 R17 2.09528 -0.00001 0.00004 -0.00005 -0.00001 2.09527 R18 2.09237 -0.00006 0.00008 -0.00030 -0.00023 2.09215 R19 2.09016 -0.00011 -0.00002 -0.00016 -0.00018 2.08999 R20 2.10373 -0.00017 -0.00007 -0.00019 -0.00026 2.10347 A1 2.09845 -0.00005 -0.00016 0.00017 0.00000 2.09845 A2 2.09318 0.00004 0.00008 -0.00003 0.00006 2.09324 A3 2.09156 0.00001 0.00008 -0.00014 -0.00006 2.09150 A4 2.09525 -0.00006 -0.00004 -0.00012 -0.00015 2.09510 A5 2.10660 0.00014 0.00080 -0.00042 0.00038 2.10698 A6 2.08067 -0.00009 -0.00078 0.00055 -0.00023 2.08045 A7 2.08261 -0.00010 0.00012 -0.00005 0.00007 2.08268 A8 2.10370 0.00008 -0.00115 0.00051 -0.00064 2.10306 A9 2.09640 0.00002 0.00104 -0.00045 0.00059 2.09699 A10 2.09954 -0.00003 -0.00022 0.00014 -0.00008 2.09946 A11 2.09358 0.00003 0.00010 -0.00003 0.00007 2.09365 A12 2.09003 0.00000 0.00012 -0.00011 0.00002 2.09005 A13 2.09790 0.00012 0.00013 -0.00007 0.00007 2.09797 A14 2.09259 -0.00008 -0.00012 0.00004 -0.00008 2.09251 A15 2.09270 -0.00004 -0.00001 0.00002 0.00001 2.09271 A16 2.09244 0.00011 0.00017 -0.00008 0.00009 2.09253 A17 2.09558 -0.00007 -0.00014 0.00004 -0.00010 2.09548 A18 2.09515 -0.00004 -0.00003 0.00003 0.00001 2.09516 A19 1.90712 0.00023 0.00171 0.00095 0.00266 1.90978 A20 1.77693 0.00002 -0.00071 0.00029 -0.00041 1.77652 A21 1.80551 -0.00038 -0.00128 -0.00117 -0.00245 1.80306 A22 2.08152 0.00017 0.00019 0.00156 0.00175 2.08327 A23 1.90095 -0.00007 -0.00073 0.00054 -0.00019 1.90076 A24 1.97763 0.00007 0.00049 -0.00048 0.00001 1.97764 A25 1.96498 -0.00005 0.00012 0.00005 0.00016 1.96514 A26 1.79538 0.00003 0.00017 -0.00037 -0.00020 1.79517 A27 1.91495 0.00003 0.00000 -0.00007 -0.00007 1.91488 A28 1.90203 -0.00001 -0.00006 0.00030 0.00025 1.90228 A29 1.98106 -0.00001 -0.00091 -0.00011 -0.00102 1.98004 A30 1.96162 -0.00006 0.00049 0.00003 0.00052 1.96214 A31 1.91726 0.00008 0.00033 0.00016 0.00049 1.91775 A32 1.87200 0.00002 0.00033 0.00003 0.00036 1.87235 A33 1.89593 -0.00002 0.00010 -0.00003 0.00007 1.89599 A34 1.82862 -0.00001 -0.00031 -0.00008 -0.00039 1.82823 D1 -0.00025 -0.00002 0.00018 -0.00037 -0.00019 -0.00044 D2 -3.10258 0.00001 0.00073 -0.00089 -0.00017 -3.10274 D3 3.13917 -0.00001 -0.00001 -0.00012 -0.00013 3.13904 D4 0.03684 0.00001 0.00054 -0.00065 -0.00011 0.03673 D5 0.01318 0.00001 -0.00014 0.00037 0.00023 0.01341 D6 -3.13427 0.00001 0.00001 0.00010 0.00012 -3.13415 D7 -3.12625 0.00001 0.00005 0.00013 0.00018 -3.12607 D8 0.00949 0.00000 0.00020 -0.00015 0.00006 0.00955 D9 -0.01480 0.00001 -0.00004 -0.00001 -0.00005 -0.01486 D10 3.09390 0.00008 0.00038 0.00008 0.00046 3.09436 D11 3.08811 -0.00001 -0.00055 0.00048 -0.00006 3.08805 D12 -0.08637 0.00006 -0.00012 0.00057 0.00045 -0.08592 D13 2.26191 0.00006 -0.00309 0.00225 -0.00084 2.26107 D14 0.27524 0.00002 -0.00312 0.00264 -0.00048 0.27476 D15 -1.89326 0.00003 -0.00353 0.00257 -0.00095 -1.89421 D16 -0.84074 0.00009 -0.00256 0.00174 -0.00082 -0.84157 D17 -2.82742 0.00005 -0.00259 0.00213 -0.00046 -2.82788 D18 1.28727 0.00005 -0.00300 0.00207 -0.00093 1.28634 D19 0.01707 0.00000 -0.00015 0.00039 0.00024 0.01732 D20 -3.13309 0.00001 -0.00012 0.00028 0.00016 -3.13293 D21 -3.09177 -0.00007 -0.00053 0.00028 -0.00024 -3.09201 D22 0.04125 -0.00006 -0.00050 0.00017 -0.00033 0.04092 D23 0.70818 -0.00005 0.00486 -0.00094 0.00392 0.71210 D24 2.83652 -0.00007 0.00499 -0.00097 0.00402 2.84054 D25 -1.41811 -0.00007 0.00512 -0.00094 0.00418 -1.41394 D26 -2.46656 0.00002 0.00527 -0.00084 0.00442 -2.46214 D27 -0.33823 0.00000 0.00540 -0.00087 0.00453 -0.33370 D28 1.69033 0.00000 0.00553 -0.00084 0.00468 1.69501 D29 -0.00427 -0.00001 0.00019 -0.00039 -0.00020 -0.00447 D30 3.13595 0.00000 -0.00005 -0.00005 -0.00010 3.13585 D31 -3.13731 -0.00002 0.00016 -0.00028 -0.00012 -3.13743 D32 0.00292 -0.00001 -0.00008 0.00006 -0.00002 0.00290 D33 -0.01094 0.00000 -0.00005 0.00001 -0.00004 -0.01098 D34 3.13651 0.00001 -0.00020 0.00028 0.00008 3.13659 D35 3.13202 -0.00001 0.00020 -0.00033 -0.00014 3.13188 D36 -0.00372 0.00000 0.00004 -0.00006 -0.00002 -0.00374 D37 1.43220 -0.00029 0.00248 0.00174 0.00422 1.43642 D38 -0.46941 0.00005 0.00363 0.00260 0.00622 -0.46318 D39 -0.41334 -0.00004 -0.00603 -0.00067 -0.00670 -0.42004 D40 -2.59079 0.00003 -0.00630 -0.00065 -0.00695 -2.59774 D41 1.72479 0.00003 -0.00615 -0.00056 -0.00671 1.71808 D42 -2.39201 -0.00017 -0.00721 -0.00141 -0.00862 -2.40063 D43 1.71372 -0.00010 -0.00747 -0.00139 -0.00886 1.70486 D44 -0.25388 -0.00010 -0.00732 -0.00130 -0.00863 -0.26251 D45 1.10689 -0.00009 0.00043 -0.00348 -0.00305 1.10384 D46 -3.07339 -0.00002 0.00075 -0.00398 -0.00324 -3.07662 D47 -1.05118 0.00000 0.00077 -0.00385 -0.00308 -1.05426 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.014932 0.001800 NO RMS Displacement 0.002983 0.001200 NO Predicted change in Energy=-2.056202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692554 -1.392859 -0.020724 2 6 0 0.513840 -0.686698 0.071250 3 6 0 0.510486 0.720787 0.043072 4 6 0 -0.710038 1.403652 -0.095937 5 6 0 -1.907971 0.693261 -0.184090 6 6 0 -1.901916 -0.705728 -0.140034 7 1 0 -0.687726 -2.482184 -0.001137 8 1 0 -0.723691 2.491484 -0.127063 9 1 0 -2.850687 1.229270 -0.286308 10 1 0 -2.838200 -1.257013 -0.204317 11 16 0 3.194418 0.735337 -0.707088 12 8 0 2.718313 -0.870569 -0.829326 13 8 0 4.299674 0.844338 0.247858 14 6 0 1.825413 -1.415083 0.149956 15 1 0 1.753866 -2.480946 -0.147001 16 1 0 2.287984 -1.350994 1.153762 17 6 0 1.775787 1.480210 0.199784 18 1 0 1.683212 2.528802 -0.139421 19 1 0 2.042092 1.553621 1.278072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400896 0.000000 3 C 2.432873 1.407771 0.000000 4 C 2.797576 2.428042 1.405455 0.000000 5 C 2.419881 2.799045 2.429258 1.395518 0.000000 6 C 1.396044 2.425053 2.808586 2.423221 1.399695 7 H 1.089512 2.161659 3.420042 3.887056 3.406746 8 H 3.885923 3.416380 2.165065 1.088364 2.153922 9 H 3.406411 3.888293 3.415337 2.156161 1.089251 10 H 2.157767 3.411359 3.896998 3.408806 2.160857 11 S 4.484290 3.132649 2.786834 4.008107 5.129295 12 O 3.544098 2.388419 2.857970 4.178938 4.925890 13 O 5.477182 4.087517 3.796729 5.052548 6.224489 14 C 2.523843 1.502319 2.510458 3.799242 4.300565 15 H 2.680457 2.191945 3.439944 4.600383 4.846237 16 H 3.203869 2.181904 2.947102 4.258868 4.855395 17 C 3.794187 2.510880 1.484004 2.504523 3.786386 18 H 4.586695 3.428009 2.162755 2.644901 4.033336 19 H 4.224560 2.968333 2.136505 3.079709 4.298969 6 7 8 9 10 6 C 0.000000 7 H 2.156234 0.000000 8 H 3.407426 4.975392 0.000000 9 H 2.160042 4.305185 2.478438 0.000000 10 H 1.088428 2.483317 4.304457 2.487666 0.000000 11 S 5.326428 5.091350 4.332673 6.079829 6.372967 12 O 4.674270 3.858017 4.862506 5.976449 5.604891 13 O 6.404130 6.000158 5.299798 7.180611 7.454488 14 C 3.805293 2.734483 4.672894 5.389698 4.679720 15 H 4.064011 2.445946 5.555515 5.914983 4.752722 16 H 4.432328 3.386477 5.047310 5.927689 5.303864 17 C 4.291771 4.670099 2.716044 4.658703 5.380015 18 H 4.828594 5.545308 2.407224 4.718750 5.897438 19 H 4.761395 5.037460 3.240918 5.147016 5.823607 11 12 13 14 15 11 S 0.000000 12 O 1.679450 0.000000 13 O 1.464717 2.569423 0.000000 14 C 2.689425 1.432745 3.352094 0.000000 15 H 3.568384 1.997258 4.206490 1.108767 0.000000 16 H 2.938905 2.085337 3.112401 1.107116 1.803900 17 C 1.841131 2.733785 2.603200 2.896147 3.976367 18 H 2.412986 3.619823 3.135805 3.957042 5.010251 19 H 2.436863 3.282544 2.580911 3.183206 4.288547 16 17 18 19 16 H 0.000000 17 C 3.031194 0.000000 18 H 4.134112 1.105973 0.000000 19 H 2.917655 1.113109 1.757571 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 -2.059772 1.284440 -0.097293 2 6 0 -0.779100 0.730923 -0.223815 3 6 0 -0.605566 -0.664838 -0.164188 4 6 0 -1.724963 -1.489593 0.040834 5 6 0 -2.997923 -0.930937 0.163092 6 6 0 -3.168332 0.456298 0.087682 7 1 0 -2.191780 2.365028 -0.141316 8 1 0 -1.601445 -2.569480 0.096718 9 1 0 -3.861659 -1.576612 0.316495 10 1 0 -4.162942 0.888896 0.178713 11 16 0 2.086151 -0.326309 0.473384 12 8 0 1.418308 1.210979 0.579608 13 8 0 3.158616 -0.323568 -0.524216 14 6 0 0.427212 1.613756 -0.373418 15 1 0 0.234652 2.670249 -0.097540 16 1 0 0.855008 1.580096 -1.393987 17 6 0 0.737656 -1.265655 -0.356650 18 1 0 0.789940 -2.307987 0.009390 19 1 0 0.969156 -1.334910 -1.443214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4264962 0.6886775 0.5674588 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1196595873 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 0.000039 -0.000191 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) = -0.789662566731E-01 A.U. after 13 cycles NFock= 12 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 -0.000103636 -0.000076087 -0.000013845 2 6 0.000002754 -0.000578128 0.000059719 3 6 0.000276976 0.000714541 0.000120243 4 6 -0.000084917 0.000059339 -0.000024696 5 6 0.000042517 -0.000062050 -0.000026416 6 6 0.000037876 0.000065179 -0.000005030 7 1 -0.000006585 0.000003244 -0.000003602 8 1 -0.000006387 -0.000000737 0.000009060 9 1 0.000009520 0.000005940 0.000010454 10 1 0.000009319 -0.000007154 0.000002270 11 16 -0.000002221 -0.000096766 -0.000177394 12 8 -0.000090504 -0.000021703 -0.000053600 13 8 0.000148396 0.000139985 0.000171070 14 6 0.000021027 -0.000066689 0.000002515 15 1 0.000036883 0.000018400 -0.000011750 16 1 -0.000057620 -0.000021092 -0.000008931 17 6 -0.000237525 -0.000003872 0.000057104 18 1 0.000001866 -0.000072336 0.000007811 19 1 0.000002262 -0.000000013 -0.000114980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714541 RMS 0.000144629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578788 RMS 0.000079335 Search for a local minimum. Step number 28 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 20 21 22 23 24 25 26 27 28 DE= -3.09D-06 DEPred=-2.06D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 4.0363D+00 7.2800D-02 Trust test= 1.50D+00 RLast= 2.43D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00119 0.00542 0.00720 0.01092 0.01180 Eigenvalues --- 0.01643 0.02085 0.02268 0.02322 0.02660 Eigenvalues --- 0.03010 0.03406 0.03692 0.03993 0.04474 Eigenvalues --- 0.05532 0.07558 0.09192 0.09681 0.10176 Eigenvalues --- 0.10769 0.10944 0.11128 0.11251 0.11287 Eigenvalues --- 0.12894 0.13055 0.14403 0.15043 0.16096 Eigenvalues --- 0.17913 0.18469 0.21973 0.26146 0.26293 Eigenvalues --- 0.26951 0.27553 0.28003 0.28213 0.28558 Eigenvalues --- 0.28895 0.31019 0.37375 0.38361 0.39857 Eigenvalues --- 0.42083 0.49987 0.59185 0.66643 0.73471 Eigenvalues --- 0.80246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.00703839D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61454 -0.46756 -0.55148 0.08350 0.32100 Iteration 1 RMS(Cart)= 0.00151850 RMS(Int)= 0.00000878 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64731 0.00006 -0.00002 -0.00004 -0.00006 2.64725 R2 2.63814 -0.00002 0.00009 0.00001 0.00009 2.63823 R3 2.05888 0.00000 -0.00002 0.00000 -0.00002 2.05886 R4 2.66030 0.00058 0.00076 0.00048 0.00124 2.66154 R5 2.83897 -0.00001 0.00016 -0.00032 -0.00016 2.83881 R6 2.65593 0.00004 0.00011 -0.00019 -0.00007 2.65585 R7 2.80436 -0.00023 -0.00006 -0.00040 -0.00045 2.80391 R8 2.63715 -0.00001 0.00006 0.00003 0.00009 2.63723 R9 2.05671 0.00000 -0.00002 0.00002 0.00001 2.05672 R10 2.64504 0.00000 -0.00025 -0.00005 -0.00031 2.64474 R11 2.05839 -0.00001 0.00001 0.00001 0.00002 2.05840 R12 2.05683 0.00000 0.00000 0.00001 0.00002 2.05685 R13 3.17370 0.00013 -0.00092 0.00028 -0.00064 3.17306 R14 2.76791 0.00023 0.00036 0.00003 0.00039 2.76830 R15 3.47923 0.00008 0.00013 0.00031 0.00044 3.47967 R16 2.70750 0.00005 0.00030 -0.00016 0.00013 2.70763 R17 2.09527 -0.00002 0.00011 -0.00009 0.00002 2.09529 R18 2.09215 -0.00003 0.00001 -0.00009 -0.00008 2.09206 R19 2.08999 -0.00007 -0.00001 -0.00009 -0.00009 2.08989 R20 2.10347 -0.00011 -0.00015 -0.00013 -0.00028 2.10319 A1 2.09845 -0.00005 0.00007 -0.00009 -0.00001 2.09844 A2 2.09324 0.00003 -0.00002 0.00010 0.00007 2.09331 A3 2.09150 0.00002 -0.00005 0.00000 -0.00006 2.09144 A4 2.09510 -0.00003 -0.00009 0.00005 -0.00004 2.09506 A5 2.10698 0.00009 -0.00006 0.00004 -0.00004 2.10694 A6 2.08045 -0.00006 0.00017 -0.00011 0.00007 2.08052 A7 2.08268 -0.00007 -0.00020 -0.00009 -0.00030 2.08238 A8 2.10306 0.00005 0.00051 0.00003 0.00057 2.10363 A9 2.09699 0.00002 -0.00028 0.00007 -0.00024 2.09675 A10 2.09946 -0.00003 0.00009 0.00001 0.00011 2.09957 A11 2.09365 0.00002 -0.00004 0.00007 0.00003 2.09368 A12 2.09005 0.00001 -0.00005 -0.00008 -0.00013 2.08991 A13 2.09797 0.00009 0.00007 0.00008 0.00015 2.09812 A14 2.09251 -0.00006 -0.00011 -0.00010 -0.00022 2.09229 A15 2.09271 -0.00004 0.00004 0.00003 0.00007 2.09278 A16 2.09253 0.00008 0.00006 0.00005 0.00011 2.09264 A17 2.09548 -0.00005 -0.00011 -0.00009 -0.00020 2.09527 A18 2.09516 -0.00003 0.00006 0.00004 0.00009 2.09525 A19 1.90978 0.00011 0.00189 0.00026 0.00214 1.91192 A20 1.77652 0.00001 -0.00011 -0.00007 -0.00013 1.77639 A21 1.80306 -0.00011 -0.00140 0.00027 -0.00114 1.80193 A22 2.08327 0.00008 0.00088 -0.00013 0.00077 2.08404 A23 1.90076 -0.00003 -0.00013 0.00016 0.00004 1.90080 A24 1.97764 0.00005 0.00024 0.00007 0.00030 1.97794 A25 1.96514 -0.00004 -0.00081 0.00052 -0.00029 1.96485 A26 1.79517 0.00000 -0.00010 -0.00033 -0.00043 1.79474 A27 1.91488 0.00003 0.00056 -0.00018 0.00038 1.91526 A28 1.90228 -0.00001 0.00033 -0.00033 0.00000 1.90228 A29 1.98004 0.00001 0.00074 0.00005 0.00084 1.98088 A30 1.96214 -0.00003 -0.00025 0.00006 -0.00019 1.96195 A31 1.91775 0.00005 -0.00014 0.00039 0.00025 1.91799 A32 1.87235 0.00002 -0.00005 -0.00027 -0.00034 1.87202 A33 1.89599 -0.00005 -0.00022 -0.00040 -0.00063 1.89536 A34 1.82823 0.00000 -0.00017 0.00015 -0.00002 1.82822 D1 -0.00044 -0.00001 -0.00011 0.00006 -0.00005 -0.00049 D2 -3.10274 0.00002 -0.00049 0.00069 0.00020 -3.10255 D3 3.13904 -0.00001 -0.00018 0.00001 -0.00017 3.13887 D4 0.03673 0.00002 -0.00056 0.00063 0.00007 0.03681 D5 0.01341 0.00000 0.00015 -0.00027 -0.00013 0.01329 D6 -3.13415 0.00000 0.00011 -0.00018 -0.00007 -3.13422 D7 -3.12607 0.00001 0.00021 -0.00022 0.00000 -3.12607 D8 0.00955 0.00000 0.00018 -0.00012 0.00005 0.00960 D9 -0.01486 0.00001 -0.00004 0.00029 0.00026 -0.01460 D10 3.09436 0.00005 0.00079 0.00050 0.00129 3.09565 D11 3.08805 -0.00002 0.00033 -0.00032 0.00001 3.08806 D12 -0.08592 0.00003 0.00116 -0.00011 0.00105 -0.08487 D13 2.26107 0.00003 0.00146 -0.00067 0.00079 2.26186 D14 0.27476 0.00001 0.00153 -0.00040 0.00113 0.27588 D15 -1.89421 0.00002 0.00155 -0.00044 0.00111 -1.89310 D16 -0.84157 0.00005 0.00109 -0.00005 0.00104 -0.84053 D17 -2.82788 0.00004 0.00116 0.00021 0.00138 -2.82650 D18 1.28634 0.00004 0.00118 0.00018 0.00136 1.28770 D19 0.01732 0.00000 0.00016 -0.00044 -0.00028 0.01703 D20 -3.13293 0.00001 0.00006 -0.00040 -0.00035 -3.13328 D21 -3.09201 -0.00005 -0.00068 -0.00065 -0.00133 -3.09334 D22 0.04092 -0.00004 -0.00078 -0.00061 -0.00139 0.03953 D23 0.71210 -0.00005 -0.00298 -0.00006 -0.00303 0.70907 D24 2.84054 -0.00005 -0.00267 -0.00034 -0.00300 2.83754 D25 -1.41394 -0.00004 -0.00311 0.00013 -0.00298 -1.41691 D26 -2.46214 -0.00001 -0.00214 0.00015 -0.00198 -2.46412 D27 -0.33370 0.00000 -0.00183 -0.00013 -0.00195 -0.33565 D28 1.69501 0.00001 -0.00227 0.00034 -0.00193 1.69308 D29 -0.00447 0.00000 -0.00013 0.00023 0.00010 -0.00437 D30 3.13585 0.00000 -0.00022 0.00010 -0.00011 3.13574 D31 -3.13743 -0.00001 -0.00003 0.00019 0.00017 -3.13726 D32 0.00290 -0.00001 -0.00012 0.00007 -0.00005 0.00285 D33 -0.01098 0.00000 -0.00003 0.00012 0.00010 -0.01088 D34 3.13659 0.00000 0.00001 0.00003 0.00004 3.13663 D35 3.13188 0.00000 0.00006 0.00025 0.00031 3.13220 D36 -0.00374 0.00000 0.00010 0.00016 0.00026 -0.00348 D37 1.43642 -0.00009 -0.00273 0.00015 -0.00257 1.43384 D38 -0.46318 -0.00001 -0.00177 -0.00020 -0.00198 -0.46516 D39 -0.42004 0.00000 0.00286 0.00019 0.00305 -0.41699 D40 -2.59774 0.00003 0.00271 0.00028 0.00299 -2.59475 D41 1.71808 0.00004 0.00303 0.00044 0.00347 1.72156 D42 -2.40063 -0.00008 0.00132 -0.00015 0.00116 -2.39947 D43 1.70486 -0.00006 0.00117 -0.00007 0.00110 1.70595 D44 -0.26251 -0.00005 0.00149 0.00009 0.00159 -0.26093 D45 1.10384 -0.00004 -0.00007 0.00020 0.00014 1.10398 D46 -3.07662 0.00001 0.00009 0.00018 0.00028 -3.07634 D47 -1.05426 0.00001 0.00066 -0.00044 0.00022 -1.05404 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.007354 0.001800 NO RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-8.654505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692653 -1.393098 -0.020770 2 6 0 0.513868 -0.687234 0.071314 3 6 0 0.510755 0.720911 0.043404 4 6 0 -0.709856 1.403633 -0.095129 5 6 0 -1.907811 0.693205 -0.183408 6 6 0 -1.901906 -0.705638 -0.139847 7 1 0 -0.688126 -2.482418 -0.001575 8 1 0 -0.723713 2.491481 -0.125745 9 1 0 -2.850467 1.229430 -0.285147 10 1 0 -2.838210 -1.256892 -0.204267 11 16 0 3.195741 0.734644 -0.705842 12 8 0 2.718523 -0.870507 -0.828992 13 8 0 4.299019 0.845854 0.251450 14 6 0 1.825204 -1.415924 0.149508 15 1 0 1.753909 -2.481406 -0.148919 16 1 0 2.287137 -1.353144 1.153643 17 6 0 1.775787 1.480650 0.198497 18 1 0 1.683030 2.528327 -0.143312 19 1 0 2.042072 1.556812 1.276446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400863 0.000000 3 C 2.433381 1.408425 0.000000 4 C 2.797772 2.428360 1.405416 0.000000 5 C 2.419860 2.799111 2.429336 1.395563 0.000000 6 C 1.396093 2.425056 2.808836 2.423223 1.399534 7 H 1.089499 2.161664 3.420623 3.887239 3.406652 8 H 3.886121 3.416821 2.165050 1.088367 2.153882 9 H 3.406422 3.888369 3.415311 2.156077 1.089260 10 H 2.157693 3.411287 3.897257 3.408840 2.160777 11 S 4.485110 3.133392 2.787598 4.009265 5.130389 12 O 3.544353 2.388439 2.857958 4.179001 4.925945 13 O 5.477572 4.087808 3.796029 5.051739 6.223917 14 C 2.523711 1.502233 2.510995 3.799511 4.300542 15 H 2.680765 2.192089 3.440531 4.600713 4.846394 16 H 3.203121 2.181595 2.947858 4.259252 4.855187 17 C 3.794693 2.511639 1.483766 2.504111 3.786134 18 H 4.586552 3.428241 2.162370 2.644459 4.032793 19 H 4.226518 2.970436 2.136364 3.078602 4.298670 6 7 8 9 10 6 C 0.000000 7 H 2.156231 0.000000 8 H 3.407332 4.975577 0.000000 9 H 2.159946 4.305107 2.478158 0.000000 10 H 1.088437 2.483115 4.304366 2.487667 0.000000 11 S 5.327361 5.092142 4.334179 6.080989 6.373880 12 O 4.674449 3.858515 4.862767 5.976550 5.605074 13 O 6.404039 6.001087 5.298887 7.179848 7.454479 14 C 3.805205 2.734423 4.673388 5.389686 4.679517 15 H 4.064286 2.446476 5.555965 5.915161 4.752899 16 H 4.431756 3.385554 5.048088 5.927460 5.303052 17 C 4.291825 4.670846 2.715587 4.658245 5.380085 18 H 4.828076 5.545272 2.407089 4.718034 5.896881 19 H 4.762303 5.040109 3.238720 5.146133 5.824653 11 12 13 14 15 11 S 0.000000 12 O 1.679111 0.000000 13 O 1.464923 2.571229 0.000000 14 C 2.689784 1.432815 3.353475 0.000000 15 H 3.568195 1.996991 4.208152 1.108780 0.000000 16 H 2.939746 2.085635 3.114036 1.107073 1.803877 17 C 1.841364 2.733573 2.602397 2.897409 3.977318 18 H 2.412889 3.618629 3.135275 3.957660 5.010237 19 H 2.436469 3.283646 2.578738 3.186562 4.292075 16 17 18 19 16 H 0.000000 17 C 3.033838 0.000000 18 H 4.136769 1.105923 0.000000 19 H 2.922838 1.112961 1.757404 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 -2.060217 1.284314 -0.097602 2 6 0 -0.779363 0.731220 -0.223769 3 6 0 -0.605358 -0.665131 -0.163880 4 6 0 -1.724821 -1.489837 0.040708 5 6 0 -2.997899 -0.931259 0.162615 6 6 0 -3.168575 0.455780 0.087187 7 1 0 -2.192633 2.364840 -0.141626 8 1 0 -1.601400 -2.569743 0.096495 9 1 0 -3.861520 -1.577207 0.315576 10 1 0 -4.163269 0.888256 0.177985 11 16 0 2.087083 -0.325129 0.473195 12 8 0 1.418052 1.211251 0.579708 13 8 0 3.157993 -0.325105 -0.526381 14 6 0 0.426618 1.614437 -0.372899 15 1 0 0.234220 2.670697 -0.095965 16 1 0 0.853836 1.581684 -1.393693 17 6 0 0.737816 -1.266150 -0.354198 18 1 0 0.789954 -2.307392 0.014805 19 1 0 0.969902 -1.338477 -1.440286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256996 0.6886036 0.5673564 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1054517624 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 -0.000027 -0.000056 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) = -0.789677286722E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 0.000002159 -0.000006459 -0.000004058 2 6 -0.000052339 -0.000097975 0.000017872 3 6 0.000119522 0.000147759 0.000024329 4 6 -0.000018090 0.000019426 -0.000005220 5 6 0.000005029 -0.000005726 -0.000002311 6 6 0.000006836 0.000004480 0.000000939 7 1 -0.000001756 0.000000621 0.000000402 8 1 -0.000001718 0.000000658 0.000001032 9 1 0.000002147 0.000001947 0.000000558 10 1 0.000001964 -0.000002271 -0.000000237 11 16 0.000007683 0.000020701 -0.000030141 12 8 -0.000007463 -0.000042043 0.000005819 13 8 0.000032186 0.000009776 0.000025680 14 6 0.000031074 -0.000017437 -0.000013661 15 1 0.000003650 0.000016412 0.000003072 16 1 -0.000012119 -0.000007669 -0.000012671 17 6 -0.000124946 -0.000014978 0.000012717 18 1 -0.000000975 -0.000027037 -0.000001158 19 1 0.000007155 -0.000000186 -0.000022962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147759 RMS 0.000036222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104921 RMS 0.000017919 Search for a local minimum. Step number 29 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 20 21 22 23 24 25 26 27 28 29 DE= -1.47D-06 DEPred=-8.65D-07 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 4.0363D+00 3.1646D-02 Trust test= 1.70D+00 RLast= 1.05D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00117 0.00542 0.00704 0.01087 0.01181 Eigenvalues --- 0.01643 0.02095 0.02269 0.02325 0.02659 Eigenvalues --- 0.03014 0.03399 0.03919 0.04109 0.04438 Eigenvalues --- 0.05532 0.07410 0.09053 0.09695 0.10160 Eigenvalues --- 0.10726 0.10941 0.11050 0.11184 0.11263 Eigenvalues --- 0.12872 0.13212 0.14402 0.15050 0.15337 Eigenvalues --- 0.17898 0.18460 0.22092 0.25054 0.26311 Eigenvalues --- 0.26673 0.27539 0.27987 0.28088 0.28285 Eigenvalues --- 0.28979 0.31045 0.37638 0.38391 0.40048 Eigenvalues --- 0.41965 0.47969 0.53166 0.66632 0.73566 Eigenvalues --- 0.78287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.28802083D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26047 -0.30834 -0.08660 0.19109 -0.05663 Iteration 1 RMS(Cart)= 0.00058017 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64725 -0.00001 -0.00005 -0.00001 -0.00006 2.64719 R2 2.63823 0.00000 0.00002 0.00000 0.00002 2.63825 R3 2.05886 0.00000 0.00000 0.00001 0.00000 2.05886 R4 2.66154 0.00010 0.00027 -0.00004 0.00023 2.66177 R5 2.83881 0.00002 -0.00003 0.00003 0.00001 2.83882 R6 2.65585 0.00002 -0.00006 0.00014 0.00008 2.65593 R7 2.80391 -0.00010 -0.00012 -0.00012 -0.00024 2.80367 R8 2.63723 0.00000 0.00002 -0.00001 0.00001 2.63724 R9 2.05672 0.00000 0.00001 -0.00001 0.00000 2.05671 R10 2.64474 0.00001 -0.00010 0.00005 -0.00004 2.64469 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17306 0.00004 0.00004 -0.00002 0.00002 3.17308 R14 2.76830 0.00004 0.00007 0.00000 0.00007 2.76837 R15 3.47967 0.00003 0.00005 0.00009 0.00014 3.47982 R16 2.70763 0.00000 -0.00002 -0.00004 -0.00006 2.70757 R17 2.09529 -0.00002 0.00001 -0.00004 -0.00003 2.09526 R18 2.09206 -0.00002 0.00001 -0.00006 -0.00005 2.09201 R19 2.08989 -0.00003 -0.00001 -0.00004 -0.00005 2.08985 R20 2.10319 -0.00002 -0.00005 -0.00002 -0.00006 2.10313 A1 2.09844 -0.00001 0.00000 0.00002 0.00002 2.09845 A2 2.09331 0.00001 0.00002 0.00001 0.00003 2.09334 A3 2.09144 0.00000 -0.00001 -0.00003 -0.00004 2.09139 A4 2.09506 0.00000 0.00000 0.00001 0.00001 2.09507 A5 2.10694 0.00002 -0.00006 -0.00003 -0.00009 2.10686 A6 2.08052 -0.00002 0.00005 0.00002 0.00007 2.08059 A7 2.08238 -0.00002 -0.00008 -0.00001 -0.00009 2.08228 A8 2.10363 0.00002 0.00019 0.00007 0.00026 2.10389 A9 2.09675 0.00000 -0.00010 -0.00006 -0.00016 2.09659 A10 2.09957 -0.00001 0.00004 -0.00002 0.00002 2.09959 A11 2.09368 0.00001 0.00000 -0.00001 0.00000 2.09368 A12 2.08991 0.00000 -0.00004 0.00002 -0.00002 2.08989 A13 2.09812 0.00001 0.00003 0.00000 0.00003 2.09814 A14 2.09229 -0.00001 -0.00005 0.00000 -0.00005 2.09224 A15 2.09278 0.00000 0.00002 0.00000 0.00002 2.09280 A16 2.09264 0.00001 0.00002 0.00000 0.00001 2.09266 A17 2.09527 -0.00001 -0.00004 0.00000 -0.00004 2.09523 A18 2.09525 0.00000 0.00003 0.00000 0.00003 2.09528 A19 1.91192 0.00001 0.00014 0.00004 0.00018 1.91210 A20 1.77639 0.00000 0.00003 0.00004 0.00006 1.77645 A21 1.80193 0.00000 -0.00012 0.00006 -0.00006 1.80187 A22 2.08404 0.00000 0.00013 0.00003 0.00016 2.08420 A23 1.90080 0.00000 0.00019 0.00005 0.00024 1.90104 A24 1.97794 0.00001 0.00005 -0.00009 -0.00004 1.97790 A25 1.96485 -0.00001 -0.00010 0.00004 -0.00006 1.96479 A26 1.79474 0.00000 -0.00013 0.00001 -0.00012 1.79463 A27 1.91526 0.00000 0.00003 0.00000 0.00003 1.91528 A28 1.90228 0.00000 -0.00004 -0.00001 -0.00004 1.90224 A29 1.98088 0.00001 0.00031 -0.00005 0.00026 1.98113 A30 1.96195 -0.00001 -0.00011 0.00002 -0.00009 1.96185 A31 1.91799 0.00001 0.00003 0.00011 0.00013 1.91813 A32 1.87202 0.00000 -0.00014 -0.00004 -0.00018 1.87184 A33 1.89536 -0.00002 -0.00014 -0.00007 -0.00021 1.89515 A34 1.82822 0.00000 0.00004 0.00003 0.00007 1.82829 D1 -0.00049 0.00000 -0.00004 0.00002 -0.00002 -0.00051 D2 -3.10255 0.00000 0.00003 -0.00001 0.00002 -3.10253 D3 3.13887 0.00000 -0.00005 0.00005 0.00000 3.13887 D4 0.03681 0.00000 0.00002 0.00002 0.00003 0.03684 D5 0.01329 0.00000 -0.00002 0.00003 0.00001 0.01329 D6 -3.13422 0.00000 -0.00002 0.00001 -0.00001 -3.13423 D7 -3.12607 0.00000 -0.00001 0.00001 -0.00001 -3.12608 D8 0.00960 0.00000 -0.00001 -0.00002 -0.00003 0.00958 D9 -0.01460 0.00000 0.00009 -0.00007 0.00002 -0.01457 D10 3.09565 0.00001 0.00033 -0.00013 0.00020 3.09585 D11 3.08806 -0.00001 0.00002 -0.00003 -0.00002 3.08804 D12 -0.08487 0.00000 0.00026 -0.00010 0.00016 -0.08471 D13 2.26186 0.00000 0.00037 0.00017 0.00054 2.26240 D14 0.27588 0.00000 0.00038 0.00018 0.00056 0.27644 D15 -1.89310 0.00000 0.00047 0.00023 0.00070 -1.89240 D16 -0.84053 0.00001 0.00044 0.00014 0.00058 -0.83995 D17 -2.82650 0.00000 0.00045 0.00015 0.00059 -2.82591 D18 1.28770 0.00001 0.00054 0.00019 0.00074 1.28843 D19 0.01703 0.00000 -0.00007 0.00006 -0.00002 0.01702 D20 -3.13328 0.00000 -0.00009 0.00006 -0.00003 -3.13331 D21 -3.09334 -0.00001 -0.00032 0.00012 -0.00020 -3.09355 D22 0.03953 -0.00001 -0.00034 0.00012 -0.00021 0.03931 D23 0.70907 -0.00001 -0.00100 0.00000 -0.00100 0.70807 D24 2.83754 -0.00001 -0.00104 -0.00007 -0.00111 2.83643 D25 -1.41691 0.00000 -0.00105 0.00005 -0.00100 -1.41791 D26 -2.46412 0.00000 -0.00076 -0.00006 -0.00082 -2.46494 D27 -0.33565 0.00000 -0.00080 -0.00013 -0.00093 -0.33658 D28 1.69308 0.00000 -0.00080 -0.00001 -0.00082 1.69226 D29 -0.00437 0.00000 0.00001 0.00000 0.00001 -0.00436 D30 3.13574 0.00000 -0.00002 0.00002 0.00000 3.13574 D31 -3.13726 0.00000 0.00003 -0.00001 0.00002 -3.13724 D32 0.00285 0.00000 0.00000 0.00002 0.00001 0.00286 D33 -0.01088 0.00000 0.00004 -0.00004 0.00000 -0.01088 D34 3.13663 0.00000 0.00003 -0.00002 0.00002 3.13664 D35 3.13220 0.00000 0.00007 -0.00007 0.00000 3.13220 D36 -0.00348 0.00000 0.00007 -0.00004 0.00002 -0.00346 D37 1.43384 0.00000 -0.00054 0.00019 -0.00036 1.43349 D38 -0.46516 0.00000 -0.00047 0.00009 -0.00038 -0.46554 D39 -0.41699 0.00000 0.00099 0.00000 0.00099 -0.41600 D40 -2.59475 0.00000 0.00103 0.00004 0.00107 -2.59368 D41 1.72156 0.00001 0.00113 0.00005 0.00118 1.72273 D42 -2.39947 -0.00001 0.00087 -0.00008 0.00079 -2.39868 D43 1.70595 0.00000 0.00091 -0.00004 0.00087 1.70682 D44 -0.26093 0.00000 0.00100 -0.00002 0.00098 -0.25995 D45 1.10398 -0.00001 -0.00019 -0.00017 -0.00036 1.10362 D46 -3.07634 -0.00001 -0.00011 -0.00025 -0.00036 -3.07671 D47 -1.05404 -0.00001 -0.00021 -0.00025 -0.00046 -1.05450 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002707 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-6.292585D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692617 -1.393115 -0.020749 2 6 0 0.513911 -0.687315 0.071235 3 6 0 0.510865 0.720954 0.043391 4 6 0 -0.709829 1.403651 -0.094959 5 6 0 -1.907784 0.693199 -0.183131 6 6 0 -1.901880 -0.705623 -0.139643 7 1 0 -0.688157 -2.482439 -0.001610 8 1 0 -0.723736 2.491498 -0.125502 9 1 0 -2.850440 1.229454 -0.284723 10 1 0 -2.838177 -1.256897 -0.203995 11 16 0 3.196230 0.734571 -0.705227 12 8 0 2.718899 -0.870528 -0.828756 13 8 0 4.298863 0.845889 0.252854 14 6 0 1.825173 -1.416171 0.149201 15 1 0 1.753776 -2.481457 -0.149848 16 1 0 2.286832 -1.354092 1.153474 17 6 0 1.775684 1.480878 0.198085 18 1 0 1.682831 2.528188 -0.144745 19 1 0 2.041859 1.558043 1.275955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400830 0.000000 3 C 2.433468 1.408547 0.000000 4 C 2.797803 2.428435 1.405457 0.000000 5 C 2.419856 2.799130 2.429392 1.395568 0.000000 6 C 1.396101 2.425047 2.808908 2.423225 1.399511 7 H 1.089501 2.161653 3.420731 3.887271 3.406628 8 H 3.886149 3.416918 2.165085 1.088365 2.153873 9 H 3.406428 3.888389 3.415348 2.156054 1.089262 10 H 2.157675 3.411257 3.897329 3.408851 2.160774 11 S 4.485386 3.133606 2.787795 4.009663 5.130814 12 O 3.544632 2.388623 2.858123 4.179297 4.926283 13 O 5.477487 4.087732 3.795841 5.051640 6.223813 14 C 2.523624 1.502237 2.511156 3.799637 4.300564 15 H 2.680670 2.192051 3.440582 4.600698 4.846294 16 H 3.202724 2.181532 2.948246 4.259543 4.855174 17 C 3.794764 2.511816 1.483638 2.503920 3.785987 18 H 4.586365 3.428189 2.162174 2.644218 4.032514 19 H 4.227071 2.971128 2.136322 3.078153 4.298437 6 7 8 9 10 6 C 0.000000 7 H 2.156212 0.000000 8 H 3.407317 4.975606 0.000000 9 H 2.159939 4.305087 2.478099 0.000000 10 H 1.088437 2.483042 4.304357 2.487692 0.000000 11 S 5.327736 5.092415 4.334629 6.081443 6.374265 12 O 4.674791 3.858815 4.863077 5.976908 5.605417 13 O 6.403941 6.001073 5.298837 7.179738 7.454378 14 C 3.805159 2.734318 4.673572 5.389710 4.679417 15 H 4.064174 2.446428 5.555982 5.915054 4.752737 16 H 4.431476 3.384958 5.048550 5.927452 5.302630 17 C 4.291774 4.671002 2.715357 4.658040 5.380036 18 H 4.827807 5.545128 2.406924 4.717717 5.896600 19 H 4.762476 5.040897 3.237890 5.145704 5.824851 11 12 13 14 15 11 S 0.000000 12 O 1.679121 0.000000 13 O 1.464961 2.571430 0.000000 14 C 2.689896 1.432785 3.353625 0.000000 15 H 3.568187 1.996866 4.208428 1.108766 0.000000 16 H 2.940117 2.085607 3.114370 1.107045 1.803816 17 C 1.841439 2.733709 2.602430 2.897884 3.977642 18 H 2.412794 3.618366 3.135575 3.957857 5.010150 19 H 2.436342 3.284227 2.578365 3.187864 4.293421 16 17 18 19 16 H 0.000000 17 C 3.034978 0.000000 18 H 4.137908 1.105899 0.000000 19 H 2.924986 1.112927 1.757404 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 -2.060260 1.284323 -0.097709 2 6 0 -0.779397 0.731273 -0.223604 3 6 0 -0.605331 -0.665190 -0.163635 4 6 0 -1.724914 -1.489857 0.040743 5 6 0 -2.998004 -0.931236 0.162369 6 6 0 -3.168657 0.455778 0.086870 7 1 0 -2.192726 2.364843 -0.141788 8 1 0 -1.601560 -2.569766 0.096572 9 1 0 -3.861648 -1.577196 0.315162 10 1 0 -4.163353 0.888291 0.177464 11 16 0 2.087391 -0.325009 0.473020 12 8 0 1.418272 1.211332 0.579711 13 8 0 3.157739 -0.325297 -0.527212 14 6 0 0.426521 1.614628 -0.372474 15 1 0 0.234054 2.670725 -0.095027 16 1 0 0.853473 1.582432 -1.393368 17 6 0 0.737683 -1.266439 -0.353357 18 1 0 0.789675 -2.307266 0.016762 19 1 0 0.969892 -1.339875 -1.439310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254948 0.6885720 0.5673117 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1006019705 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000014 0.000004 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) = -0.789678027621E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006192 -0.000005790 -0.000000426 2 6 -0.000019537 0.000012785 0.000001251 3 6 0.000013418 0.000027697 0.000000582 4 6 0.000014105 -0.000011004 0.000001858 5 6 0.000002338 0.000002532 0.000000140 6 6 0.000002095 -0.000001556 -0.000000344 7 1 0.000000255 0.000000047 0.000000052 8 1 -0.000000203 0.000000084 0.000000164 9 1 0.000000138 0.000000135 0.000000079 10 1 -0.000000046 -0.000000248 -0.000000007 11 16 0.000004594 0.000009013 -0.000000562 12 8 -0.000000774 -0.000010693 -0.000000308 13 8 0.000000568 -0.000002152 0.000000303 14 6 0.000021798 -0.000006782 -0.000003779 15 1 -0.000001348 0.000001312 0.000002086 16 1 -0.000001134 0.000000112 -0.000000312 17 6 -0.000031830 -0.000012360 -0.000000800 18 1 -0.000000452 -0.000003441 -0.000000713 19 1 0.000002206 0.000000310 0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031830 RMS 0.000008230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028420 RMS 0.000004294 Search for a local minimum. Step number 30 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 20 21 22 23 24 25 26 27 28 29 30 DE= -7.41D-08 DEPred=-6.29D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.89D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00105 0.00553 0.00700 0.01084 0.01181 Eigenvalues --- 0.01644 0.02069 0.02271 0.02326 0.02660 Eigenvalues --- 0.03011 0.03408 0.03884 0.04040 0.04428 Eigenvalues --- 0.05543 0.07320 0.09042 0.09806 0.10174 Eigenvalues --- 0.10739 0.10948 0.11133 0.11168 0.11290 Eigenvalues --- 0.12775 0.13228 0.14406 0.15004 0.15144 Eigenvalues --- 0.17949 0.18473 0.22051 0.24855 0.26298 Eigenvalues --- 0.26673 0.27535 0.27918 0.28028 0.28296 Eigenvalues --- 0.28843 0.31047 0.37645 0.38736 0.40083 Eigenvalues --- 0.41896 0.46838 0.54191 0.66627 0.73571 Eigenvalues --- 0.75067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.72032465D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02196 -0.00748 -0.02756 -0.00166 0.01474 Iteration 1 RMS(Cart)= 0.00008340 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64719 0.00000 -0.00001 0.00001 0.00001 2.64719 R2 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R3 2.05886 0.00000 0.00000 0.00000 0.00000 2.05885 R4 2.66177 0.00000 0.00001 0.00001 0.00002 2.66179 R5 2.83882 0.00002 0.00000 0.00003 0.00003 2.83885 R6 2.65593 -0.00002 0.00000 -0.00005 -0.00005 2.65588 R7 2.80367 -0.00003 -0.00001 -0.00004 -0.00005 2.80362 R8 2.63724 0.00000 0.00000 0.00000 0.00001 2.63725 R9 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R10 2.64469 0.00000 -0.00001 0.00000 -0.00001 2.64468 R11 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17308 0.00001 0.00002 0.00003 0.00005 3.17313 R14 2.76837 0.00000 0.00000 0.00000 0.00001 2.76838 R15 3.47982 0.00001 0.00000 0.00003 0.00002 3.47984 R16 2.70757 0.00000 -0.00001 0.00000 -0.00001 2.70756 R17 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09526 R18 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R19 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R20 2.10313 0.00000 0.00000 0.00001 0.00001 2.10313 A1 2.09845 0.00000 0.00000 -0.00002 -0.00002 2.09844 A2 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A3 2.09139 0.00000 0.00000 0.00001 0.00001 2.09141 A4 2.09507 0.00000 0.00000 0.00002 0.00002 2.09509 A5 2.10686 0.00000 -0.00002 0.00000 -0.00002 2.10684 A6 2.08059 0.00000 0.00001 -0.00002 0.00000 2.08059 A7 2.08228 0.00000 -0.00001 -0.00001 -0.00002 2.08226 A8 2.10389 0.00000 0.00004 -0.00002 0.00002 2.10390 A9 2.09659 0.00000 -0.00003 0.00003 0.00001 2.09660 A10 2.09959 0.00000 0.00001 0.00001 0.00002 2.09961 A11 2.09368 0.00000 0.00000 0.00001 0.00001 2.09368 A12 2.08989 0.00000 0.00000 -0.00002 -0.00002 2.08987 A13 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A14 2.09224 0.00000 0.00000 0.00000 -0.00001 2.09224 A15 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A18 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A19 1.91210 0.00000 -0.00003 -0.00002 -0.00005 1.91205 A20 1.77645 0.00000 0.00001 -0.00001 0.00001 1.77646 A21 1.80187 0.00000 0.00003 -0.00003 0.00000 1.80187 A22 2.08420 -0.00001 -0.00001 -0.00005 -0.00005 2.08415 A23 1.90104 0.00000 0.00003 -0.00001 0.00002 1.90106 A24 1.97790 0.00000 0.00000 -0.00001 -0.00001 1.97789 A25 1.96479 0.00000 -0.00002 -0.00001 -0.00002 1.96477 A26 1.79463 0.00000 -0.00001 0.00002 0.00002 1.79464 A27 1.91528 0.00000 0.00001 0.00001 0.00001 1.91530 A28 1.90224 0.00000 0.00000 -0.00001 -0.00001 1.90223 A29 1.98113 0.00001 0.00005 -0.00001 0.00005 1.98118 A30 1.96185 0.00000 -0.00002 0.00000 -0.00002 1.96184 A31 1.91813 0.00000 -0.00001 0.00004 0.00003 1.91816 A32 1.87184 0.00000 -0.00002 -0.00001 -0.00004 1.87180 A33 1.89515 0.00000 -0.00002 -0.00002 -0.00004 1.89511 A34 1.82829 0.00000 0.00001 0.00000 0.00001 1.82830 D1 -0.00051 0.00000 0.00000 -0.00001 -0.00001 -0.00052 D2 -3.10253 0.00000 0.00000 0.00001 0.00001 -3.10252 D3 3.13887 0.00000 0.00000 -0.00001 -0.00001 3.13886 D4 0.03684 0.00000 0.00000 0.00001 0.00001 0.03685 D5 0.01329 0.00000 0.00000 -0.00001 -0.00001 0.01329 D6 -3.13423 0.00000 0.00000 0.00000 -0.00001 -3.13424 D7 -3.12608 0.00000 0.00000 0.00000 -0.00001 -3.12609 D8 0.00958 0.00000 0.00000 0.00000 0.00000 0.00957 D9 -0.01457 0.00000 0.00001 0.00002 0.00002 -0.01455 D10 3.09585 0.00000 0.00002 0.00001 0.00003 3.09588 D11 3.08804 0.00000 0.00001 0.00000 0.00000 3.08805 D12 -0.08471 0.00000 0.00002 -0.00001 0.00001 -0.08470 D13 2.26240 0.00000 0.00008 -0.00009 -0.00002 2.26238 D14 0.27644 0.00000 0.00007 -0.00011 -0.00004 0.27640 D15 -1.89240 0.00000 0.00009 -0.00009 0.00000 -1.89240 D16 -0.83995 0.00000 0.00007 -0.00007 0.00001 -0.83994 D17 -2.82591 0.00000 0.00007 -0.00009 -0.00002 -2.82593 D18 1.28843 0.00000 0.00009 -0.00007 0.00002 1.28845 D19 0.01702 0.00000 -0.00001 -0.00001 -0.00002 0.01700 D20 -3.13331 0.00000 -0.00001 -0.00002 -0.00002 -3.13333 D21 -3.09355 0.00000 -0.00002 0.00000 -0.00003 -3.09357 D22 0.03931 0.00000 -0.00002 0.00000 -0.00003 0.03928 D23 0.70807 0.00000 -0.00019 0.00007 -0.00012 0.70795 D24 2.83643 0.00000 -0.00019 0.00005 -0.00015 2.83629 D25 -1.41791 0.00000 -0.00020 0.00007 -0.00012 -1.41804 D26 -2.46494 0.00000 -0.00017 0.00006 -0.00011 -2.46505 D27 -0.33658 0.00000 -0.00018 0.00004 -0.00014 -0.33672 D28 1.69226 0.00000 -0.00018 0.00006 -0.00012 1.69214 D29 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D30 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D31 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13724 D32 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D33 -0.01088 0.00000 0.00000 0.00001 0.00001 -0.01087 D34 3.13664 0.00000 0.00000 0.00001 0.00001 3.13665 D35 3.13220 0.00000 0.00001 0.00001 0.00001 3.13221 D36 -0.00346 0.00000 0.00001 0.00000 0.00001 -0.00345 D37 1.43349 0.00000 -0.00013 -0.00005 -0.00017 1.43332 D38 -0.46554 0.00000 -0.00015 0.00000 -0.00015 -0.46569 D39 -0.41600 0.00000 0.00023 -0.00006 0.00017 -0.41583 D40 -2.59368 0.00000 0.00024 -0.00004 0.00019 -2.59349 D41 1.72273 0.00000 0.00024 -0.00003 0.00021 1.72295 D42 -2.39868 0.00000 0.00025 -0.00002 0.00022 -2.39845 D43 1.70682 0.00000 0.00026 -0.00001 0.00024 1.70707 D44 -0.25995 0.00000 0.00026 0.00000 0.00027 -0.25968 D45 1.10362 0.00000 0.00001 0.00006 0.00007 1.10369 D46 -3.07671 0.00000 0.00002 0.00006 0.00008 -3.07663 D47 -1.05450 0.00000 0.00001 0.00007 0.00008 -1.05442 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.848478D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5022 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4055 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6791 -DE/DX = 0.0 ! ! R14 R(11,13) 1.465 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8414 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4328 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1059 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1129 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2325 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.8281 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0386 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.714 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.2091 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3061 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.5438 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.1259 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2975 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.9588 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.7419 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2147 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.8767 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9085 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0479 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0508 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.5552 -DE/DX = 0.0 ! ! A20 A(12,11,17) 101.7831 -DE/DX = 0.0 ! ! A21 A(13,11,17) 103.2395 -DE/DX = 0.0 ! ! A22 A(11,12,14) 119.416 -DE/DX = 0.0 ! ! A23 A(2,14,12) 108.9217 -DE/DX = 0.0 ! ! A24 A(2,14,15) 113.3252 -DE/DX = 0.0 ! ! A25 A(2,14,16) 112.5742 -DE/DX = 0.0 ! ! A26 A(12,14,15) 102.8245 -DE/DX = 0.0 ! ! A27 A(12,14,16) 109.7376 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9902 -DE/DX = 0.0 ! ! A29 A(3,17,11) 113.5107 -DE/DX = 0.0 ! ! A30 A(3,17,18) 112.406 -DE/DX = 0.0 ! ! A31 A(3,17,19) 109.9005 -DE/DX = 0.0 ! ! A32 A(11,17,18) 107.2483 -DE/DX = 0.0 ! ! A33 A(11,17,19) 108.584 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7531 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.029 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -177.7619 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8439 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 2.111 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7617 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5783 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.1113 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.5487 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8351 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.3794 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 176.9319 -DE/DX = 0.0 ! ! D12 D(14,2,3,17) -4.8536 -DE/DX = 0.0 ! ! D13 D(1,2,14,12) 129.626 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) 15.8389 -DE/DX = 0.0 ! ! D15 D(1,2,14,16) -108.4267 -DE/DX = 0.0 ! ! D16 D(3,2,14,12) -48.1255 -DE/DX = 0.0 ! ! D17 D(3,2,14,15) -161.9126 -DE/DX = 0.0 ! ! D18 D(3,2,14,16) 73.8218 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.9749 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5255 -DE/DX = 0.0 ! ! D21 D(17,3,4,5) -177.2472 -DE/DX = 0.0 ! ! D22 D(17,3,4,8) 2.2525 -DE/DX = 0.0 ! ! D23 D(2,3,17,11) 40.5694 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) 162.5156 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -81.2404 -DE/DX = 0.0 ! ! D26 D(4,3,17,11) -141.2308 -DE/DX = 0.0 ! ! D27 D(4,3,17,18) -19.2846 -DE/DX = 0.0 ! ! D28 D(4,3,17,19) 96.9594 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.25 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.6645 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.7507 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1638 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.6236 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7164 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.4619 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.198 -DE/DX = 0.0 ! ! D37 D(13,11,12,14) 82.1327 -DE/DX = 0.0 ! ! D38 D(17,11,12,14) -26.6735 -DE/DX = 0.0 ! ! D39 D(12,11,17,3) -23.835 -DE/DX = 0.0 ! ! D40 D(12,11,17,18) -148.6072 -DE/DX = 0.0 ! ! D41 D(12,11,17,19) 98.7053 -DE/DX = 0.0 ! ! D42 D(13,11,17,3) -137.4341 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) 97.7937 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) -14.8938 -DE/DX = 0.0 ! ! D45 D(11,12,14,2) 63.2328 -DE/DX = 0.0 ! ! D46 D(11,12,14,15) -176.2823 -DE/DX = 0.0 ! ! D47 D(11,12,14,16) -60.4182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692617 -1.393115 -0.020749 2 6 0 0.513911 -0.687315 0.071235 3 6 0 0.510865 0.720954 0.043391 4 6 0 -0.709829 1.403651 -0.094959 5 6 0 -1.907784 0.693199 -0.183131 6 6 0 -1.901880 -0.705623 -0.139643 7 1 0 -0.688157 -2.482439 -0.001610 8 1 0 -0.723736 2.491498 -0.125502 9 1 0 -2.850440 1.229454 -0.284723 10 1 0 -2.838177 -1.256897 -0.203995 11 16 0 3.196230 0.734571 -0.705227 12 8 0 2.718899 -0.870528 -0.828756 13 8 0 4.298863 0.845889 0.252854 14 6 0 1.825173 -1.416171 0.149201 15 1 0 1.753776 -2.481457 -0.149848 16 1 0 2.286832 -1.354092 1.153474 17 6 0 1.775684 1.480878 0.198085 18 1 0 1.682831 2.528188 -0.144745 19 1 0 2.041859 1.558043 1.275955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400830 0.000000 3 C 2.433468 1.408547 0.000000 4 C 2.797803 2.428435 1.405457 0.000000 5 C 2.419856 2.799130 2.429392 1.395568 0.000000 6 C 1.396101 2.425047 2.808908 2.423225 1.399511 7 H 1.089501 2.161653 3.420731 3.887271 3.406628 8 H 3.886149 3.416918 2.165085 1.088365 2.153873 9 H 3.406428 3.888389 3.415348 2.156054 1.089262 10 H 2.157675 3.411257 3.897329 3.408851 2.160774 11 S 4.485386 3.133606 2.787795 4.009663 5.130814 12 O 3.544632 2.388623 2.858123 4.179297 4.926283 13 O 5.477487 4.087732 3.795841 5.051640 6.223813 14 C 2.523624 1.502237 2.511156 3.799637 4.300564 15 H 2.680670 2.192051 3.440582 4.600698 4.846294 16 H 3.202724 2.181532 2.948246 4.259543 4.855174 17 C 3.794764 2.511816 1.483638 2.503920 3.785987 18 H 4.586365 3.428189 2.162174 2.644218 4.032514 19 H 4.227071 2.971128 2.136322 3.078153 4.298437 6 7 8 9 10 6 C 0.000000 7 H 2.156212 0.000000 8 H 3.407317 4.975606 0.000000 9 H 2.159939 4.305087 2.478099 0.000000 10 H 1.088437 2.483042 4.304357 2.487692 0.000000 11 S 5.327736 5.092415 4.334629 6.081443 6.374265 12 O 4.674791 3.858815 4.863077 5.976908 5.605417 13 O 6.403941 6.001073 5.298837 7.179738 7.454378 14 C 3.805159 2.734318 4.673572 5.389710 4.679417 15 H 4.064174 2.446428 5.555982 5.915054 4.752737 16 H 4.431476 3.384958 5.048550 5.927452 5.302630 17 C 4.291774 4.671002 2.715357 4.658040 5.380036 18 H 4.827807 5.545128 2.406924 4.717717 5.896600 19 H 4.762476 5.040897 3.237890 5.145704 5.824851 11 12 13 14 15 11 S 0.000000 12 O 1.679121 0.000000 13 O 1.464961 2.571430 0.000000 14 C 2.689896 1.432785 3.353625 0.000000 15 H 3.568187 1.996866 4.208428 1.108766 0.000000 16 H 2.940117 2.085607 3.114370 1.107045 1.803816 17 C 1.841439 2.733709 2.602430 2.897884 3.977642 18 H 2.412794 3.618366 3.135575 3.957857 5.010150 19 H 2.436342 3.284227 2.578365 3.187864 4.293421 16 17 18 19 16 H 0.000000 17 C 3.034978 0.000000 18 H 4.137908 1.105899 0.000000 19 H 2.924986 1.112927 1.757404 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 -2.060260 1.284323 -0.097709 2 6 0 -0.779397 0.731273 -0.223604 3 6 0 -0.605331 -0.665190 -0.163635 4 6 0 -1.724914 -1.489857 0.040743 5 6 0 -2.998004 -0.931236 0.162369 6 6 0 -3.168657 0.455778 0.086870 7 1 0 -2.192726 2.364843 -0.141788 8 1 0 -1.601560 -2.569766 0.096572 9 1 0 -3.861648 -1.577196 0.315162 10 1 0 -4.163353 0.888291 0.177464 11 16 0 2.087391 -0.325009 0.473020 12 8 0 1.418272 1.211332 0.579711 13 8 0 3.157739 -0.325297 -0.527212 14 6 0 0.426521 1.614628 -0.372474 15 1 0 0.234054 2.670725 -0.095027 16 1 0 0.853473 1.582432 -1.393368 17 6 0 0.737683 -1.266439 -0.353357 18 1 0 0.789675 -2.307266 0.016762 19 1 0 0.969892 -1.339875 -1.439310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254948 0.6885720 0.5673117 ********************************************************************** 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 -- -1.16075 -1.11125 -1.07100 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125085 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100464 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904293 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207564 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166736 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 0.851096 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854124 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849140 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.779650 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558807 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 6.703592 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020722 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861599 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811362 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 0.790849 Mulliken charges: 1 1 C -0.125085 2 C -0.100464 3 C 0.095707 4 C -0.207564 5 C -0.111159 6 C -0.166736 7 H 0.148904 8 H 0.153591 9 H 0.145876 10 H 0.150860 11 S 1.220350 12 O -0.558807 13 O -0.703592 14 C -0.020722 15 H 0.154585 16 H 0.138401 17 C -0.611935 18 H 0.188638 19 H 0.209151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023820 2 C -0.100464 3 C 0.095707 4 C -0.053973 5 C 0.034717 6 C -0.015876 11 S 1.220350 12 O -0.558807 13 O -0.703592 14 C 0.272264 17 C -0.214146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9712 Y= -0.9219 Z= 0.8324 Tot= 4.1609 N-N= 3.411006019705D+02 E-N=-6.104187556411D+02 KE=-3.436849812753D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.6926169821,-1.3931147761,-0.0 207488037|C,0.5139113569,-0.6873146613,0.0712352583|C,0.5108649125,0.7 209536718,0.0433913403|C,-0.7098293197,1.40365053,-0.0949585058|C,-1.9 077836453,0.6931993676,-0.1831306555|C,-1.9018803287,-0.7056230097,-0. 1396434285|H,-0.6881566109,-2.4824385644,-0.0016096096|H,-0.7237359937 ,2.4914979582,-0.1255020755|H,-2.8504398489,1.2294544509,-0.2847226819 |H,-2.8381768707,-1.2568970668,-0.2039947484|S,3.1962301227,0.73457134 98,-0.7052273073|O,2.7188989311,-0.8705275273,-0.8287562782|O,4.298862 5054,0.8458889971,0.2528544553|C,1.8251727048,-1.4161712266,0.14920097 29|H,1.7537758219,-2.481457193,-0.1498479286|H,2.2868320396,-1.3540916 335,1.1534744386|C,1.775683842,1.4808777745,0.1980850752|H,1.682831447 ,2.5281878759,-0.1447447558|H,2.0418586762,1.5580429129,1.2759549482|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.845e-009|RMSF= 8.230e-006|Dipole=-1.607545,0.1719468,-0.2571673|PG=C01 [X(C8H8O2S1)]| |@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:32:42 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6926169821,-1.3931147761,-0.0207488037 C,0,0.5139113569,-0.6873146613,0.0712352583 C,0,0.5108649125,0.7209536718,0.0433913403 C,0,-0.7098293197,1.40365053,-0.0949585058 C,0,-1.9077836453,0.6931993676,-0.1831306555 C,0,-1.9018803287,-0.7056230097,-0.1396434285 H,0,-0.6881566109,-2.4824385644,-0.0016096096 H,0,-0.7237359937,2.4914979582,-0.1255020755 H,0,-2.8504398489,1.2294544509,-0.2847226819 H,0,-2.8381768707,-1.2568970668,-0.2039947484 S,0,3.1962301227,0.7345713498,-0.7052273073 O,0,2.7188989311,-0.8705275273,-0.8287562782 O,0,4.2988625054,0.8458889971,0.2528544553 C,0,1.8251727048,-1.4161712266,0.1492009729 H,0,1.7537758219,-2.481457193,-0.1498479286 H,0,2.2868320396,-1.3540916335,1.1534744386 C,0,1.775683842,1.4808777745,0.1980850752 H,0,1.682831447,2.5281878759,-0.1447447558 H,0,2.0418586762,1.5580429129,1.2759549482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5022 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4055 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3956 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3995 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6791 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.465 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8414 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.4328 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1059 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1129 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2325 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9393 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.8281 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0386 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.714 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.2091 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3061 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.5438 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.1259 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2975 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.9588 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.7419 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2147 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.8767 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.9085 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0479 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0508 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.5552 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 101.7831 calculate D2E/DX2 analytically ! ! A21 A(13,11,17) 103.2395 calculate D2E/DX2 analytically ! ! A22 A(11,12,14) 119.416 calculate D2E/DX2 analytically ! ! A23 A(2,14,12) 108.9217 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 113.3252 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 112.5742 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 102.8245 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 109.7376 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9902 calculate D2E/DX2 analytically ! ! A29 A(3,17,11) 113.5107 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 112.406 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 109.9005 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 107.2483 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 108.584 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7531 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.029 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -177.7619 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8439 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 2.111 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7617 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.5783 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.1113 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.5487 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.8351 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.3794 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 176.9319 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,17) -4.8536 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,12) 129.626 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,15) 15.8389 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,16) -108.4267 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,12) -48.1255 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,15) -161.9126 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,16) 73.8218 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.9749 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.5255 calculate D2E/DX2 analytically ! ! D21 D(17,3,4,5) -177.2472 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,8) 2.2525 calculate D2E/DX2 analytically ! ! D23 D(2,3,17,11) 40.5694 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 162.5156 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -81.2404 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,11) -141.2308 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,18) -19.2846 calculate D2E/DX2 analytically ! ! D28 D(4,3,17,19) 96.9594 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.25 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.6645 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.7507 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.1638 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.6236 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.7164 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.4619 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.198 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,14) 82.1327 calculate D2E/DX2 analytically ! ! D38 D(17,11,12,14) -26.6735 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,3) -23.835 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,18) -148.6072 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,19) 98.7053 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,3) -137.4341 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) 97.7937 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) -14.8938 calculate D2E/DX2 analytically ! ! D45 D(11,12,14,2) 63.2328 calculate D2E/DX2 analytically ! ! D46 D(11,12,14,15) -176.2823 calculate D2E/DX2 analytically ! ! D47 D(11,12,14,16) -60.4182 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692617 -1.393115 -0.020749 2 6 0 0.513911 -0.687315 0.071235 3 6 0 0.510865 0.720954 0.043391 4 6 0 -0.709829 1.403651 -0.094959 5 6 0 -1.907784 0.693199 -0.183131 6 6 0 -1.901880 -0.705623 -0.139643 7 1 0 -0.688157 -2.482439 -0.001610 8 1 0 -0.723736 2.491498 -0.125502 9 1 0 -2.850440 1.229454 -0.284723 10 1 0 -2.838177 -1.256897 -0.203995 11 16 0 3.196230 0.734571 -0.705227 12 8 0 2.718899 -0.870528 -0.828756 13 8 0 4.298863 0.845889 0.252854 14 6 0 1.825173 -1.416171 0.149201 15 1 0 1.753776 -2.481457 -0.149848 16 1 0 2.286832 -1.354092 1.153474 17 6 0 1.775684 1.480878 0.198085 18 1 0 1.682831 2.528188 -0.144745 19 1 0 2.041859 1.558043 1.275955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400830 0.000000 3 C 2.433468 1.408547 0.000000 4 C 2.797803 2.428435 1.405457 0.000000 5 C 2.419856 2.799130 2.429392 1.395568 0.000000 6 C 1.396101 2.425047 2.808908 2.423225 1.399511 7 H 1.089501 2.161653 3.420731 3.887271 3.406628 8 H 3.886149 3.416918 2.165085 1.088365 2.153873 9 H 3.406428 3.888389 3.415348 2.156054 1.089262 10 H 2.157675 3.411257 3.897329 3.408851 2.160774 11 S 4.485386 3.133606 2.787795 4.009663 5.130814 12 O 3.544632 2.388623 2.858123 4.179297 4.926283 13 O 5.477487 4.087732 3.795841 5.051640 6.223813 14 C 2.523624 1.502237 2.511156 3.799637 4.300564 15 H 2.680670 2.192051 3.440582 4.600698 4.846294 16 H 3.202724 2.181532 2.948246 4.259543 4.855174 17 C 3.794764 2.511816 1.483638 2.503920 3.785987 18 H 4.586365 3.428189 2.162174 2.644218 4.032514 19 H 4.227071 2.971128 2.136322 3.078153 4.298437 6 7 8 9 10 6 C 0.000000 7 H 2.156212 0.000000 8 H 3.407317 4.975606 0.000000 9 H 2.159939 4.305087 2.478099 0.000000 10 H 1.088437 2.483042 4.304357 2.487692 0.000000 11 S 5.327736 5.092415 4.334629 6.081443 6.374265 12 O 4.674791 3.858815 4.863077 5.976908 5.605417 13 O 6.403941 6.001073 5.298837 7.179738 7.454378 14 C 3.805159 2.734318 4.673572 5.389710 4.679417 15 H 4.064174 2.446428 5.555982 5.915054 4.752737 16 H 4.431476 3.384958 5.048550 5.927452 5.302630 17 C 4.291774 4.671002 2.715357 4.658040 5.380036 18 H 4.827807 5.545128 2.406924 4.717717 5.896600 19 H 4.762476 5.040897 3.237890 5.145704 5.824851 11 12 13 14 15 11 S 0.000000 12 O 1.679121 0.000000 13 O 1.464961 2.571430 0.000000 14 C 2.689896 1.432785 3.353625 0.000000 15 H 3.568187 1.996866 4.208428 1.108766 0.000000 16 H 2.940117 2.085607 3.114370 1.107045 1.803816 17 C 1.841439 2.733709 2.602430 2.897884 3.977642 18 H 2.412794 3.618366 3.135575 3.957857 5.010150 19 H 2.436342 3.284227 2.578365 3.187864 4.293421 16 17 18 19 16 H 0.000000 17 C 3.034978 0.000000 18 H 4.137908 1.105899 0.000000 19 H 2.924986 1.112927 1.757404 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 -2.060260 1.284323 -0.097709 2 6 0 -0.779397 0.731273 -0.223604 3 6 0 -0.605331 -0.665190 -0.163635 4 6 0 -1.724914 -1.489857 0.040743 5 6 0 -2.998004 -0.931236 0.162369 6 6 0 -3.168657 0.455778 0.086870 7 1 0 -2.192726 2.364843 -0.141788 8 1 0 -1.601560 -2.569766 0.096572 9 1 0 -3.861648 -1.577196 0.315162 10 1 0 -4.163353 0.888291 0.177464 11 16 0 2.087391 -0.325009 0.473020 12 8 0 1.418272 1.211332 0.579711 13 8 0 3.157739 -0.325297 -0.527212 14 6 0 0.426521 1.614628 -0.372474 15 1 0 0.234054 2.670725 -0.095027 16 1 0 0.853473 1.582432 -1.393368 17 6 0 0.737683 -1.266439 -0.353357 18 1 0 0.789675 -2.307266 0.016762 19 1 0 0.969892 -1.339875 -1.439310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254948 0.6885720 0.5673117 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1006019705 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\smw415\Desktop\TS(Computational Labs)\Exercise 3\New folder\Exo_Product_OPT_PM6.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) = -0.789678027622E-01 A.U. after 2 cycles NFock= 1 Conv=0.99D-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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11125 -1.07100 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125085 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100463 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904293 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207564 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166736 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 0.851096 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854124 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849140 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.779650 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558807 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 6.703592 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020722 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861599 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811362 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 0.790849 Mulliken charges: 1 1 C -0.125085 2 C -0.100463 3 C 0.095707 4 C -0.207564 5 C -0.111159 6 C -0.166736 7 H 0.148904 8 H 0.153591 9 H 0.145876 10 H 0.150860 11 S 1.220350 12 O -0.558807 13 O -0.703592 14 C -0.020722 15 H 0.154585 16 H 0.138401 17 C -0.611935 18 H 0.188638 19 H 0.209151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023820 2 C -0.100463 3 C 0.095707 4 C -0.053973 5 C 0.034717 6 C -0.015876 11 S 1.220350 12 O -0.558807 13 O -0.703592 14 C 0.272264 17 C -0.214146 APT charges: 1 1 C -0.105642 2 C -0.146047 3 C 0.210352 4 C -0.271621 5 C -0.104351 6 C -0.263761 7 H 0.173434 8 H 0.180918 9 H 0.181977 10 H 0.194151 11 S 1.587654 12 O -0.760366 13 O -0.817167 14 C 0.101580 15 H 0.129597 16 H 0.108385 17 C -0.820987 18 H 0.214072 19 H 0.207801 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.067792 2 C -0.146047 3 C 0.210352 4 C -0.090703 5 C 0.077626 6 C -0.069610 11 S 1.587654 12 O -0.760366 13 O -0.817167 14 C 0.339561 17 C -0.399115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9712 Y= -0.9219 Z= 0.8324 Tot= 4.1609 N-N= 3.411006019705D+02 E-N=-6.104187556248D+02 KE=-3.436849812608D+01 Exact polarizability: 142.012 -3.485 102.856 -8.203 0.303 38.573 Approx polarizability: 106.387 -5.827 95.495 -10.284 0.279 30.851 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2538 -0.5668 -0.0615 0.6446 1.1500 1.3727 Low frequencies --- 46.1134 115.6983 147.1318 Diagonal vibrational polarizability: 36.8307147 35.4085144 54.2119904 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 -- 46.1134 115.6983 147.1318 Red. masses -- 5.4276 4.9238 3.6114 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5088 3.4713 5.3370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.10 0.02 0.01 -0.20 0.09 0.01 0.10 2 6 -0.02 0.02 -0.06 0.02 0.00 -0.14 0.04 -0.05 -0.08 3 6 0.00 0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 -0.09 4 6 0.03 -0.01 -0.05 0.04 0.02 0.16 -0.04 -0.02 -0.16 5 6 0.04 -0.02 0.11 0.06 0.05 0.21 0.00 0.04 -0.03 6 6 0.02 -0.02 0.19 0.04 0.03 -0.03 0.07 0.06 0.17 7 1 -0.03 0.00 0.16 0.02 0.00 -0.36 0.15 0.02 0.19 8 1 0.05 -0.01 -0.12 0.05 0.03 0.31 -0.10 -0.03 -0.28 9 1 0.06 -0.04 0.17 0.08 0.07 0.42 -0.03 0.07 -0.05 10 1 0.02 -0.04 0.32 0.04 0.04 -0.06 0.11 0.11 0.36 11 16 -0.09 -0.01 0.04 -0.04 -0.08 -0.01 -0.02 0.02 0.05 12 8 -0.01 0.05 -0.15 -0.13 -0.12 0.19 -0.08 -0.01 0.04 13 8 0.14 -0.12 0.29 -0.03 0.20 0.00 -0.09 0.17 -0.02 14 6 -0.02 0.01 -0.14 0.06 -0.03 0.01 0.07 -0.10 -0.16 15 1 -0.01 0.02 -0.20 0.06 -0.03 0.00 0.09 -0.04 -0.39 16 1 -0.05 -0.05 -0.15 0.23 -0.03 0.08 0.17 -0.32 -0.11 17 6 0.01 0.09 -0.25 0.01 0.01 -0.18 0.01 -0.09 0.09 18 1 0.05 0.01 -0.49 0.02 -0.05 -0.36 -0.03 -0.03 0.27 19 1 0.06 0.34 -0.25 0.00 0.20 -0.19 0.10 -0.26 0.12 4 5 6 A A A Frequencies -- 236.6964 270.8248 296.5148 Red. masses -- 3.9002 4.8833 5.1603 Frc consts -- 0.1287 0.2110 0.2673 IR Inten -- 13.4662 3.1945 19.9527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.13 -0.08 0.00 -0.10 -0.11 0.05 0.05 2 6 -0.02 -0.04 0.14 -0.08 -0.03 -0.06 -0.11 0.08 -0.03 3 6 -0.04 -0.05 0.15 -0.05 -0.03 -0.05 -0.02 0.09 0.02 4 6 -0.07 0.00 0.13 -0.12 0.03 -0.10 0.02 0.04 0.01 5 6 -0.08 0.03 -0.12 -0.09 0.06 0.08 -0.01 -0.02 -0.05 6 6 -0.05 0.04 -0.11 -0.09 0.06 0.09 -0.08 -0.02 0.03 7 1 0.07 0.03 0.23 -0.05 0.00 -0.21 -0.15 0.04 0.10 8 1 -0.10 0.00 0.24 -0.17 0.02 -0.20 0.07 0.05 0.03 9 1 -0.13 0.05 -0.31 -0.08 0.07 0.20 0.01 -0.07 -0.13 10 1 -0.05 0.06 -0.29 -0.06 0.09 0.22 -0.10 -0.07 0.06 11 16 0.02 -0.05 -0.03 0.12 -0.01 -0.08 0.15 0.06 0.01 12 8 0.04 -0.02 -0.07 -0.04 -0.10 -0.04 -0.21 -0.13 0.16 13 8 0.11 0.21 0.07 0.29 0.10 0.12 0.07 -0.19 -0.08 14 6 0.02 -0.13 -0.09 -0.09 0.00 0.07 0.03 -0.12 -0.13 15 1 0.11 -0.06 -0.31 -0.12 -0.06 0.29 0.19 -0.02 -0.46 16 1 -0.05 -0.37 -0.12 -0.13 0.21 0.06 0.17 -0.49 -0.05 17 6 -0.02 0.02 -0.08 -0.01 -0.06 0.10 0.03 0.17 0.01 18 1 0.05 -0.04 -0.27 -0.07 0.04 0.41 0.04 0.14 -0.10 19 1 -0.15 0.24 -0.12 -0.04 -0.37 0.13 0.03 0.29 0.00 7 8 9 A A A Frequencies -- 341.1241 351.3914 431.1264 Red. masses -- 3.8790 4.5250 3.4632 Frc consts -- 0.2659 0.3292 0.3793 IR Inten -- 7.6023 13.0999 39.4206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.10 0.14 0.00 0.15 -0.01 0.01 0.05 2 6 -0.03 0.16 -0.05 0.06 -0.11 -0.06 -0.05 -0.07 -0.14 3 6 0.06 0.18 -0.01 0.04 -0.11 -0.04 0.04 -0.05 -0.07 4 6 0.16 0.08 0.07 0.00 -0.02 0.15 0.00 0.03 0.08 5 6 0.10 -0.06 -0.07 0.01 0.07 -0.08 -0.01 0.06 -0.07 6 6 0.00 -0.07 -0.01 0.07 0.07 -0.07 -0.04 0.07 0.03 7 1 -0.16 0.05 0.26 0.26 0.03 0.40 0.08 0.03 0.21 8 1 0.29 0.10 0.20 -0.05 -0.01 0.42 -0.03 0.04 0.30 9 1 0.15 -0.15 -0.19 -0.04 0.11 -0.19 -0.02 0.05 -0.17 10 1 -0.04 -0.17 -0.02 0.08 0.12 -0.16 -0.02 0.07 0.12 11 16 -0.05 -0.11 -0.03 -0.06 0.11 -0.11 0.09 -0.03 0.13 12 8 -0.08 -0.11 -0.07 -0.19 0.00 0.09 -0.03 -0.10 -0.15 13 8 0.02 0.07 0.05 0.08 -0.11 0.05 -0.08 0.03 -0.06 14 6 0.01 0.11 -0.07 -0.08 0.06 0.02 -0.13 0.03 0.01 15 1 0.13 0.10 0.01 -0.23 0.01 0.12 -0.20 -0.08 0.41 16 1 0.01 0.12 -0.07 0.01 0.23 0.06 -0.18 0.41 -0.01 17 6 -0.03 -0.08 0.09 0.03 -0.12 -0.05 0.10 0.02 0.00 18 1 -0.23 0.00 0.38 0.11 -0.05 0.15 0.09 -0.06 -0.27 19 1 -0.06 -0.42 0.12 0.03 -0.30 -0.03 0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6704 468.6264 558.3112 Red. masses -- 3.0381 3.5951 4.0355 Frc consts -- 0.3555 0.4652 0.7411 IR Inten -- 9.9238 0.2465 5.8633 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.15 -0.01 0.08 0.04 -0.13 -0.05 -0.07 2 6 0.02 -0.02 0.06 -0.05 -0.03 0.22 -0.08 -0.04 0.07 3 6 0.06 -0.01 0.26 0.10 -0.02 0.02 0.15 -0.01 -0.09 4 6 0.04 -0.03 -0.02 0.08 0.01 -0.14 0.09 0.15 0.06 5 6 0.05 0.02 -0.13 0.14 0.10 0.14 0.03 0.09 -0.10 6 6 0.08 0.04 0.16 -0.01 0.07 -0.14 -0.19 0.07 0.11 7 1 0.01 0.01 -0.49 0.05 0.08 -0.04 -0.08 -0.04 -0.24 8 1 -0.01 -0.04 -0.21 -0.03 -0.02 -0.43 0.04 0.15 0.26 9 1 0.00 0.02 -0.42 0.19 0.10 0.43 0.11 -0.07 -0.28 10 1 0.11 0.05 0.42 -0.08 -0.02 -0.45 -0.18 0.02 0.30 11 16 -0.04 -0.01 -0.03 -0.01 0.00 0.02 -0.02 -0.01 -0.01 12 8 -0.10 -0.04 -0.03 -0.11 -0.07 -0.08 0.08 0.13 0.07 13 8 0.00 -0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.02 0.00 14 6 -0.06 0.04 -0.02 -0.13 -0.03 -0.01 -0.03 -0.11 0.06 15 1 -0.07 0.02 0.05 -0.03 0.00 -0.08 -0.02 -0.04 -0.22 16 1 -0.08 0.11 -0.03 -0.27 -0.15 -0.07 -0.05 -0.36 0.05 17 6 0.02 0.00 0.01 0.09 -0.06 -0.01 0.12 -0.15 -0.10 18 1 0.11 -0.07 -0.21 0.07 -0.07 -0.02 0.07 -0.09 0.07 19 1 -0.17 0.21 -0.05 0.11 -0.06 0.00 0.20 -0.34 -0.05 13 14 15 A A A Frequencies -- 578.4929 643.4544 692.2001 Red. masses -- 5.4962 7.7064 4.5213 Frc consts -- 1.0837 1.8799 1.2764 IR Inten -- 5.6325 72.1869 23.6701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.28 -0.05 0.00 -0.03 -0.05 0.05 0.04 -0.06 2 6 -0.18 -0.03 -0.01 0.05 0.04 0.16 0.06 0.06 0.28 3 6 -0.14 -0.02 -0.13 0.00 0.02 -0.10 -0.08 0.01 -0.21 4 6 0.08 -0.25 0.06 0.00 0.06 0.05 -0.06 -0.02 0.08 5 6 0.22 0.02 -0.08 -0.05 -0.03 -0.03 -0.09 -0.08 -0.03 6 6 0.17 0.06 0.01 0.00 -0.03 0.05 0.14 -0.04 0.05 7 1 -0.01 0.27 0.00 -0.06 -0.05 -0.32 -0.07 0.00 -0.50 8 1 0.11 -0.22 0.33 0.05 0.07 0.15 0.03 0.00 0.30 9 1 0.11 0.15 -0.10 -0.04 -0.07 -0.17 -0.16 0.01 -0.18 10 1 0.09 -0.15 0.20 0.01 0.01 0.08 0.16 0.02 0.03 11 16 -0.02 0.00 -0.02 -0.09 0.25 0.01 0.10 -0.03 0.07 12 8 0.09 0.02 0.01 0.13 -0.44 -0.12 -0.12 0.06 -0.03 13 8 0.01 0.01 0.01 -0.07 0.02 0.05 0.01 0.00 -0.03 14 6 -0.09 -0.19 0.11 0.13 -0.11 0.06 -0.06 0.14 -0.04 15 1 -0.09 -0.17 0.03 0.46 -0.12 0.31 0.07 0.20 -0.21 16 1 -0.15 -0.26 0.07 0.00 -0.09 0.00 -0.21 -0.08 -0.10 17 6 -0.09 0.11 0.04 -0.02 -0.01 -0.08 -0.08 -0.10 -0.11 18 1 -0.11 0.16 0.24 0.03 0.09 0.17 -0.25 -0.04 0.05 19 1 -0.04 -0.10 0.06 0.12 -0.20 -0.01 0.14 -0.22 -0.03 16 17 18 A A A Frequencies -- 742.8715 798.4106 831.0102 Red. masses -- 4.8002 1.2224 5.2350 Frc consts -- 1.5607 0.4591 2.1300 IR Inten -- 26.7483 50.0007 8.1607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 0.03 0.00 0.00 0.05 0.06 0.15 -0.03 2 6 -0.07 0.06 -0.14 0.00 -0.01 -0.04 -0.07 -0.02 -0.08 3 6 -0.01 0.03 0.14 -0.01 0.00 -0.02 0.10 0.08 0.06 4 6 0.01 -0.04 -0.01 0.00 -0.01 0.05 -0.05 0.27 0.01 5 6 0.05 -0.02 0.03 0.02 0.01 0.06 -0.22 -0.17 0.06 6 6 0.01 -0.01 -0.01 -0.01 0.01 0.06 0.27 -0.12 -0.04 7 1 -0.14 0.11 0.14 -0.03 -0.02 -0.34 -0.02 0.14 0.22 8 1 -0.01 -0.06 -0.35 -0.06 -0.04 -0.40 0.12 0.25 -0.28 9 1 0.02 -0.01 -0.08 -0.06 -0.03 -0.54 -0.23 -0.13 -0.05 10 1 -0.07 -0.15 -0.11 -0.08 -0.04 -0.55 0.31 0.02 -0.02 11 16 0.09 0.10 0.06 0.00 -0.01 0.01 -0.01 -0.01 0.00 12 8 0.06 0.01 0.02 0.01 0.01 0.01 0.01 0.03 -0.01 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 14 6 0.02 0.00 -0.01 0.01 -0.01 -0.02 -0.14 -0.19 0.09 15 1 0.02 -0.02 0.08 -0.07 -0.05 0.08 -0.21 -0.18 0.04 16 1 0.13 0.08 0.04 0.05 0.10 0.01 -0.20 -0.20 0.05 17 6 -0.20 -0.37 -0.16 0.01 0.05 -0.03 0.11 0.00 -0.05 18 1 -0.20 -0.39 -0.39 -0.01 0.11 0.18 0.07 0.05 0.12 19 1 -0.25 -0.05 -0.16 0.04 -0.15 0.00 0.09 -0.19 -0.03 19 20 21 A A A Frequencies -- 862.7721 881.2875 902.3488 Red. masses -- 1.7942 2.9492 1.4700 Frc consts -- 0.7869 1.3495 0.7052 IR Inten -- 82.8123 5.0303 11.7169 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.03 0.08 -0.16 0.04 0.02 -0.05 -0.10 2 6 0.02 -0.03 0.01 0.06 -0.07 0.00 0.02 0.00 0.02 3 6 0.00 0.03 0.08 -0.01 0.10 -0.04 -0.02 0.00 -0.07 4 6 0.01 -0.01 0.03 0.06 0.14 -0.06 0.03 0.01 0.09 5 6 0.03 0.02 -0.02 0.09 0.02 -0.02 0.03 0.02 0.06 6 6 -0.03 0.02 -0.05 0.02 0.01 0.03 -0.01 0.00 -0.04 7 1 0.11 -0.04 0.25 0.18 -0.15 -0.27 0.11 -0.01 0.53 8 1 -0.01 -0.02 -0.19 0.23 0.17 0.21 -0.06 -0.03 -0.54 9 1 0.05 0.03 0.15 0.18 -0.09 0.04 -0.01 -0.03 -0.41 10 1 0.03 0.07 0.35 0.03 0.07 -0.20 0.04 0.05 0.24 11 16 0.03 -0.01 0.04 0.02 0.02 0.00 0.00 0.00 -0.01 12 8 -0.01 0.00 -0.01 -0.02 0.02 -0.01 -0.01 -0.01 -0.01 13 8 -0.04 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 14 6 -0.01 -0.02 -0.02 -0.08 -0.15 0.02 -0.03 0.02 0.04 15 1 -0.08 -0.05 0.07 -0.30 -0.19 0.10 0.09 0.07 -0.13 16 1 -0.03 0.07 -0.03 -0.10 0.00 0.01 -0.09 -0.18 0.00 17 6 -0.05 0.09 -0.17 -0.22 0.02 0.06 -0.04 -0.01 0.06 18 1 -0.07 0.29 0.49 -0.42 -0.06 -0.17 -0.11 -0.07 -0.13 19 1 -0.21 -0.51 -0.11 -0.24 0.27 0.02 0.08 0.19 0.05 22 23 24 A A A Frequencies -- 949.1323 971.6051 984.8591 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7956 6.7439 0.6984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.08 -0.05 0.04 -0.09 -0.02 0.00 -0.10 2 6 -0.01 0.01 -0.04 0.01 -0.01 0.11 0.01 0.00 0.05 3 6 0.00 -0.01 0.05 0.00 0.01 0.00 0.00 0.01 -0.02 4 6 0.00 -0.02 -0.11 -0.02 0.00 -0.08 0.01 0.01 0.08 5 6 0.01 0.02 0.05 0.01 -0.01 0.09 -0.02 -0.02 -0.14 6 6 0.01 0.00 0.09 -0.01 0.01 0.00 0.01 0.01 0.15 7 1 0.08 -0.01 0.38 0.01 0.06 0.40 0.04 0.03 0.40 8 1 0.03 0.02 0.47 0.07 0.03 0.35 -0.02 -0.02 -0.28 9 1 -0.03 0.00 -0.24 -0.05 -0.05 -0.43 0.07 0.03 0.55 10 1 -0.03 0.02 -0.46 -0.04 -0.07 0.03 -0.08 -0.06 -0.57 11 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.02 -0.02 -0.02 0.03 0.02 -0.01 0.01 0.01 13 8 -0.02 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 14 6 -0.05 0.06 0.07 0.08 -0.08 -0.10 0.03 -0.02 -0.03 15 1 0.20 0.16 -0.24 -0.24 -0.21 0.33 -0.07 -0.06 0.10 16 1 -0.13 -0.33 0.02 0.13 0.46 -0.05 0.03 0.14 -0.02 17 6 -0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.08 0.05 0.08 0.01 -0.01 -0.02 -0.04 -0.01 -0.02 19 1 -0.17 -0.11 -0.05 0.01 0.00 0.00 0.07 0.03 0.02 25 26 27 A A A Frequencies -- 1048.1692 1067.9961 1084.6538 Red. masses -- 1.8447 6.4805 2.4149 Frc consts -- 1.1941 4.3551 1.6739 IR Inten -- 78.9032 151.1867 78.7616 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 0.12 -0.01 -0.01 -0.04 0.01 -0.01 2 6 -0.04 0.06 0.01 -0.07 0.11 -0.02 0.02 -0.06 0.04 3 6 -0.05 -0.08 -0.06 -0.08 -0.10 0.02 0.02 0.00 -0.06 4 6 0.08 0.04 0.01 0.11 0.03 -0.02 -0.03 0.05 0.01 5 6 -0.03 0.06 -0.01 -0.03 0.11 -0.01 0.02 -0.03 0.00 6 6 -0.02 -0.07 0.01 -0.03 -0.11 0.01 0.03 0.03 -0.01 7 1 -0.15 -0.01 -0.02 -0.24 -0.06 0.00 0.08 0.03 0.01 8 1 -0.09 0.02 -0.08 -0.21 0.00 0.05 0.11 0.05 -0.07 9 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 10 1 0.03 0.05 0.00 0.11 0.21 -0.03 -0.03 -0.11 0.02 11 16 0.05 -0.01 -0.03 -0.15 0.00 0.15 -0.03 0.00 0.03 12 8 -0.04 0.03 -0.02 -0.04 0.04 -0.01 0.13 -0.08 0.09 13 8 -0.08 0.00 0.07 0.33 0.00 -0.29 0.05 0.00 -0.05 14 6 0.06 -0.04 0.02 0.03 -0.06 0.01 -0.16 0.10 -0.14 15 1 0.10 -0.04 0.15 0.36 -0.05 0.34 -0.33 0.05 -0.23 16 1 -0.09 0.09 -0.04 -0.29 0.03 -0.12 0.21 0.01 0.04 17 6 -0.01 -0.02 0.03 -0.04 -0.01 -0.03 -0.03 -0.01 0.03 18 1 0.60 0.03 0.04 0.20 0.03 0.10 0.52 0.04 0.06 19 1 -0.65 0.06 -0.12 -0.09 -0.11 -0.03 -0.59 0.06 -0.11 28 29 30 A A A Frequencies -- 1103.9999 1131.3947 1150.4778 Red. masses -- 2.5050 1.3010 1.4232 Frc consts -- 1.7989 0.9812 1.1099 IR Inten -- 7.1126 20.5953 8.3905 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 -0.01 0.00 0.00 -0.05 -0.08 0.01 2 6 -0.07 0.07 0.02 -0.01 -0.02 -0.02 0.03 0.01 -0.01 3 6 -0.02 -0.11 0.05 0.01 0.01 0.00 0.02 0.03 -0.01 4 6 0.08 0.03 -0.03 -0.01 -0.01 0.00 -0.06 0.04 0.01 5 6 -0.02 0.11 -0.01 -0.01 -0.03 0.00 0.08 0.06 -0.01 6 6 0.02 -0.12 0.01 -0.01 0.02 0.00 0.09 -0.03 -0.01 7 1 -0.39 -0.06 0.07 0.18 0.02 -0.03 -0.46 -0.13 0.06 8 1 -0.43 -0.02 0.11 0.13 0.00 -0.02 -0.40 0.00 0.04 9 1 0.15 -0.12 0.00 -0.03 0.01 0.00 -0.27 0.51 0.00 10 1 0.12 0.14 -0.02 0.01 0.05 -0.01 -0.08 -0.41 0.03 11 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.10 -0.04 0.09 0.04 0.01 0.09 -0.01 0.01 0.00 13 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 14 6 -0.12 0.04 -0.12 -0.03 0.01 -0.09 0.01 -0.02 0.00 15 1 -0.21 -0.02 -0.04 0.48 -0.01 0.34 0.07 -0.02 0.08 16 1 0.09 0.10 -0.01 -0.68 0.01 -0.34 -0.15 -0.03 -0.07 17 6 -0.04 0.03 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.34 0.01 0.03 0.00 -0.01 -0.01 0.03 -0.01 -0.03 19 1 0.50 0.01 0.11 0.04 0.03 0.01 -0.12 -0.02 -0.03 31 32 33 A A A Frequencies -- 1156.8463 1199.9578 1236.7635 Red. masses -- 1.4209 1.1320 1.2291 Frc consts -- 1.1204 0.9604 1.1077 IR Inten -- 9.1051 54.9160 25.8610 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 0.01 2 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 3 6 -0.02 0.07 -0.01 -0.02 0.00 0.02 0.06 0.02 -0.02 4 6 0.03 -0.09 0.00 -0.01 0.01 -0.01 -0.04 -0.01 0.01 5 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 7 1 -0.32 -0.10 0.05 -0.05 -0.01 0.01 -0.30 -0.02 0.04 8 1 0.40 -0.04 -0.05 0.20 0.03 0.00 -0.37 -0.05 0.04 9 1 -0.29 0.37 0.01 -0.04 0.08 0.00 0.20 -0.28 -0.01 10 1 0.23 0.59 -0.07 -0.03 -0.08 0.01 0.22 0.50 -0.06 11 16 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 12 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.05 -0.01 0.00 -0.01 0.01 0.03 0.01 0.01 15 1 -0.15 -0.07 0.03 0.01 0.01 -0.03 0.03 0.01 -0.02 16 1 0.03 0.00 0.02 0.00 0.02 0.01 -0.06 0.00 -0.03 17 6 0.05 -0.03 0.00 -0.06 -0.06 -0.04 0.03 -0.02 -0.01 18 1 0.14 -0.05 -0.10 0.34 0.19 0.56 -0.26 0.07 0.26 19 1 -0.02 -0.08 -0.01 0.37 0.57 0.02 -0.26 0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9235 1265.1595 1268.5992 Red. masses -- 1.2915 1.2156 1.1295 Frc consts -- 1.1812 1.1464 1.0710 IR Inten -- 29.8688 18.2719 26.3111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 2 6 0.08 0.02 -0.02 0.03 0.02 -0.02 -0.01 -0.02 0.01 3 6 -0.06 0.05 0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 -0.08 -0.01 0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 5 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 0.01 0.02 0.00 0.00 7 1 -0.28 -0.04 0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 8 1 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.01 0.02 0.00 9 1 0.34 -0.42 -0.01 -0.05 0.03 0.00 0.02 0.00 0.00 10 1 0.00 0.00 0.00 -0.12 -0.20 0.02 0.07 0.12 -0.02 11 16 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 -0.01 0.02 0.05 -0.01 0.04 -0.04 -0.06 0.03 15 1 -0.27 -0.05 -0.05 -0.40 0.03 -0.47 0.45 0.17 -0.48 16 1 -0.27 -0.11 -0.10 -0.50 0.27 -0.21 0.06 0.67 0.03 17 6 -0.02 0.00 0.00 0.05 -0.01 -0.01 -0.04 0.02 0.01 18 1 0.45 -0.04 -0.21 -0.28 0.01 0.09 0.14 -0.01 -0.10 19 1 0.31 -0.26 0.09 -0.18 0.11 -0.06 0.10 -0.13 0.04 37 38 39 A A A Frequencies -- 1272.8749 1294.1408 1354.0825 Red. masses -- 1.8477 1.5704 4.1440 Frc consts -- 1.7638 1.5496 4.4767 IR Inten -- 24.3450 39.6094 5.3236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.06 -0.01 0.01 0.08 0.15 -0.02 2 6 -0.05 -0.16 0.01 -0.09 -0.03 0.00 0.20 0.03 -0.02 3 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 -0.04 4 6 0.00 0.06 0.00 0.05 0.03 -0.01 0.14 -0.09 -0.01 5 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 0.02 6 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 0.01 7 1 -0.63 -0.05 0.08 0.39 0.04 -0.05 -0.47 0.08 0.05 8 1 0.65 0.12 -0.09 -0.34 -0.01 0.04 -0.44 -0.15 0.07 9 1 -0.01 0.04 0.00 -0.21 0.28 0.01 -0.34 0.17 0.03 10 1 0.05 0.08 -0.01 0.17 0.33 -0.04 -0.23 -0.09 0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.01 -0.01 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.09 0.09 0.00 0.12 0.05 0.02 -0.09 -0.06 0.02 15 1 0.03 0.03 0.08 -0.40 -0.02 -0.16 0.07 -0.03 0.07 16 1 -0.01 -0.15 -0.03 -0.27 -0.01 -0.13 -0.01 -0.09 0.03 17 6 -0.09 0.06 0.01 -0.10 0.02 0.01 -0.20 0.07 0.02 18 1 -0.07 0.00 -0.10 0.30 0.01 -0.08 0.16 0.05 -0.03 19 1 0.05 -0.14 0.04 0.19 -0.09 0.07 0.05 -0.03 0.05 40 41 42 A A A Frequencies -- 1490.1699 1532.3015 1638.7723 Red. masses -- 4.9345 5.0430 10.4081 Frc consts -- 6.4561 6.9764 16.4686 IR Inten -- 14.7666 38.8418 4.0113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.18 -0.01 -0.21 0.02 0.02 0.15 0.21 -0.03 2 6 0.26 -0.04 -0.03 0.16 0.23 -0.03 0.04 -0.38 0.02 3 6 -0.23 -0.11 0.04 0.25 -0.20 -0.03 0.13 0.47 -0.05 4 6 -0.04 0.18 -0.01 -0.21 -0.07 0.03 -0.13 -0.19 0.03 5 6 0.24 -0.13 -0.02 0.01 0.19 -0.01 -0.06 0.33 -0.01 6 6 -0.19 -0.17 0.03 0.06 -0.18 0.01 -0.16 -0.45 0.05 7 1 0.04 0.16 -0.01 0.46 0.10 -0.06 -0.10 0.09 0.00 8 1 -0.04 0.15 0.00 0.49 0.01 -0.06 0.02 -0.08 0.00 9 1 -0.23 0.47 0.00 0.20 -0.13 -0.02 0.11 -0.02 -0.01 10 1 0.13 0.52 -0.05 0.16 0.15 -0.03 0.06 0.12 -0.02 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 -0.01 0.00 -0.01 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 -0.07 -0.02 0.01 -0.04 -0.06 0.02 0.00 0.03 0.00 15 1 0.07 0.01 0.04 -0.15 -0.05 0.03 0.17 0.03 -0.02 16 1 -0.02 -0.08 0.00 -0.08 -0.06 -0.03 0.04 0.00 0.02 17 6 0.08 0.00 -0.01 -0.09 0.06 0.01 -0.01 -0.03 0.01 18 1 -0.12 -0.01 0.00 -0.13 0.03 0.03 0.23 0.01 -0.04 19 1 0.01 -0.04 0.00 -0.08 0.01 -0.02 0.03 0.04 0.01 43 44 45 A A A Frequencies -- 1649.9003 2652.9718 2655.3240 Red. masses -- 10.9558 1.0843 1.0856 Frc consts -- 17.5716 4.4962 4.5099 IR Inten -- 16.7856 66.8595 88.5950 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.47 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.14 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.01 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.07 0.00 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 0.00 -0.01 -0.01 0.02 0.03 0.03 -0.04 -0.06 15 1 -0.12 -0.02 -0.01 0.04 -0.23 -0.04 -0.09 0.52 0.10 16 1 0.02 0.07 0.02 0.13 0.01 -0.31 -0.28 -0.01 0.68 17 6 -0.03 0.01 0.01 0.01 0.04 -0.07 0.00 0.02 -0.03 18 1 0.00 0.00 0.02 0.04 -0.51 0.15 0.02 -0.23 0.07 19 1 -0.04 0.02 -0.03 -0.16 0.08 0.71 -0.07 0.03 0.32 46 47 48 A A A Frequencies -- 2719.9695 2734.2815 2747.4200 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.5096 89.7932 14.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 -0.02 8 1 0.00 0.00 0.00 0.01 -0.12 0.01 -0.04 0.34 -0.02 9 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 0.08 10 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 -0.04 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 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 0.76 0.19 0.01 -0.05 -0.01 -0.01 0.03 0.01 16 1 0.22 -0.03 -0.54 -0.02 0.00 0.04 0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 18 1 0.00 0.06 -0.02 -0.04 0.74 -0.27 0.00 0.05 -0.02 19 1 -0.01 0.00 0.04 -0.12 0.03 0.57 -0.01 0.00 0.03 49 50 51 A A A Frequencies -- 2752.0901 2757.7819 2766.7503 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7547 213.2123 135.8757 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 6 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.01 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 -0.09 0.69 -0.03 -0.04 0.31 -0.01 0.04 -0.35 0.01 8 1 0.04 -0.32 0.02 -0.08 0.71 -0.04 -0.06 0.48 -0.03 9 1 0.48 0.36 -0.09 0.15 0.11 -0.03 0.41 0.31 -0.07 10 1 0.15 -0.07 -0.01 -0.53 0.23 0.05 0.54 -0.24 -0.05 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 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 0.06 -0.02 19 1 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.04 ------------------- - 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 -- 744.071372620.991193181.21630 X 0.99998 0.00026 -0.00617 Y -0.00032 0.99996 -0.00941 Z 0.00617 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42549 0.68857 0.56731 Zero-point vibrational energy 356047.2 (Joules/Mol) 85.09733 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.35 166.46 211.69 340.55 389.66 (Kelvin) 426.62 490.80 505.57 620.29 641.22 674.25 803.28 832.32 925.79 995.92 1068.83 1148.73 1195.64 1241.34 1267.97 1298.28 1365.59 1397.92 1416.99 1508.08 1536.61 1560.57 1588.41 1627.82 1655.28 1664.44 1726.47 1779.42 1792.60 1820.28 1825.23 1831.38 1861.98 1948.22 2144.02 2204.64 2357.82 2373.84 3817.03 3820.41 3913.42 3934.02 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644534D-46 -46.190754 -106.358142 Total V=0 0.153442D+17 16.185946 37.269517 Vib (Bot) 0.844401D-60 -60.073451 -138.324233 Vib (Bot) 1 0.448455D+01 0.651719 1.500638 Vib (Bot) 2 0.176803D+01 0.247489 0.569863 Vib (Bot) 3 0.137928D+01 0.139651 0.321558 Vib (Bot) 4 0.829646D+00 -0.081107 -0.186756 Vib (Bot) 5 0.713303D+00 -0.146726 -0.337849 Vib (Bot) 6 0.642626D+00 -0.192042 -0.442192 Vib (Bot) 7 0.543946D+00 -0.264444 -0.608906 Vib (Bot) 8 0.524580D+00 -0.280189 -0.645158 Vib (Bot) 9 0.403792D+00 -0.393842 -0.906854 Vib (Bot) 10 0.386134D+00 -0.413262 -0.951571 Vib (Bot) 11 0.360350D+00 -0.443276 -1.020681 Vib (Bot) 12 0.278837D+00 -0.554649 -1.277127 Vib (Bot) 13 0.263810D+00 -0.578709 -1.332527 Vib (V=0) 0.201024D+03 2.303248 5.303425 Vib (V=0) 1 0.501234D+01 0.700040 1.611902 Vib (V=0) 2 0.233737D+01 0.368727 0.849025 Vib (V=0) 3 0.196711D+01 0.293828 0.676564 Vib (V=0) 4 0.146867D+01 0.166923 0.384354 Vib (V=0) 5 0.137109D+01 0.137067 0.315608 Vib (V=0) 6 0.131423D+01 0.118671 0.273250 Vib (V=0) 7 0.123883D+01 0.093013 0.214171 Vib (V=0) 8 0.122470D+01 0.088028 0.202692 Vib (V=0) 9 0.114269D+01 0.057928 0.133384 Vib (V=0) 10 0.113174D+01 0.053748 0.123759 Vib (V=0) 11 0.111632D+01 0.047789 0.110039 Vib (V=0) 12 0.107249D+01 0.030395 0.069987 Vib (V=0) 13 0.106533D+01 0.027483 0.063283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891627D+06 5.950183 13.700803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006188 -0.000005790 -0.000000425 2 6 -0.000019540 0.000012782 0.000001250 3 6 0.000013416 0.000027700 0.000000579 4 6 0.000014109 -0.000011004 0.000001859 5 6 0.000002335 0.000002528 0.000000141 6 6 0.000002093 -0.000001553 -0.000000344 7 1 0.000000255 0.000000047 0.000000052 8 1 -0.000000203 0.000000084 0.000000164 9 1 0.000000138 0.000000135 0.000000080 10 1 -0.000000046 -0.000000248 -0.000000006 11 16 0.000004593 0.000009018 -0.000000564 12 8 -0.000000774 -0.000010696 -0.000000308 13 8 0.000000568 -0.000002153 0.000000305 14 6 0.000021800 -0.000006781 -0.000003780 15 1 -0.000001347 0.000001312 0.000002086 16 1 -0.000001134 0.000000112 -0.000000312 17 6 -0.000031829 -0.000012360 -0.000000799 18 1 -0.000000451 -0.000003441 -0.000000713 19 1 0.000002206 0.000000309 0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031829 RMS 0.000008230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028420 RMS 0.000004294 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07069 0.08310 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11840 Eigenvalues --- 0.14165 0.14528 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19372 0.21234 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38439 0.40294 Eigenvalues --- 0.48161 0.49196 0.52693 0.53115 0.53610 Eigenvalues --- 0.68711 Angle between quadratic step and forces= 73.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R2 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R3 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R4 2.66177 0.00000 0.00000 0.00001 0.00001 2.66178 R5 2.83882 0.00002 0.00000 0.00006 0.00006 2.83888 R6 2.65593 -0.00002 0.00000 -0.00003 -0.00003 2.65590 R7 2.80367 -0.00003 0.00000 -0.00008 -0.00008 2.80359 R8 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R9 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R10 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R11 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17308 0.00001 0.00000 0.00006 0.00006 3.17314 R14 2.76837 0.00000 0.00000 0.00000 0.00000 2.76838 R15 3.47982 0.00001 0.00000 0.00003 0.00003 3.47985 R16 2.70757 0.00000 0.00000 -0.00002 -0.00002 2.70755 R17 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 R18 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R19 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R20 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A1 2.09845 0.00000 0.00000 -0.00002 -0.00002 2.09843 A2 2.09334 0.00000 0.00000 0.00001 0.00001 2.09334 A3 2.09139 0.00000 0.00000 0.00001 0.00001 2.09141 A4 2.09507 0.00000 0.00000 0.00003 0.00003 2.09510 A5 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A6 2.08059 0.00000 0.00000 -0.00002 -0.00002 2.08057 A7 2.08228 0.00000 0.00000 -0.00003 -0.00003 2.08226 A8 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A9 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A10 2.09959 0.00000 0.00000 0.00002 0.00002 2.09960 A11 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A12 2.08989 0.00000 0.00000 -0.00002 -0.00002 2.08987 A13 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A14 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A15 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A18 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A19 1.91210 0.00000 0.00000 -0.00005 -0.00005 1.91205 A20 1.77645 0.00000 0.00000 0.00001 0.00001 1.77646 A21 1.80187 0.00000 0.00000 0.00001 0.00001 1.80188 A22 2.08420 -0.00001 0.00000 -0.00007 -0.00007 2.08414 A23 1.90104 0.00000 0.00000 0.00001 0.00001 1.90105 A24 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97787 A25 1.96479 0.00000 0.00000 -0.00003 -0.00003 1.96476 A26 1.79463 0.00000 0.00000 0.00003 0.00003 1.79466 A27 1.91528 0.00000 0.00000 0.00002 0.00002 1.91530 A28 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A29 1.98113 0.00001 0.00000 0.00004 0.00004 1.98117 A30 1.96185 0.00000 0.00000 -0.00001 -0.00001 1.96184 A31 1.91813 0.00000 0.00000 0.00003 0.00003 1.91816 A32 1.87184 0.00000 0.00000 -0.00004 -0.00004 1.87180 A33 1.89515 0.00000 0.00000 -0.00004 -0.00004 1.89511 A34 1.82829 0.00000 0.00000 0.00001 0.00001 1.82830 D1 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D2 -3.10253 0.00000 0.00000 0.00001 0.00001 -3.10252 D3 3.13887 0.00000 0.00000 -0.00001 -0.00001 3.13886 D4 0.03684 0.00000 0.00000 0.00001 0.00001 0.03685 D5 0.01329 0.00000 0.00000 -0.00001 -0.00001 0.01328 D6 -3.13423 0.00000 0.00000 -0.00001 -0.00001 -3.13424 D7 -3.12608 0.00000 0.00000 -0.00001 -0.00001 -3.12609 D8 0.00958 0.00000 0.00000 0.00000 0.00000 0.00957 D9 -0.01457 0.00000 0.00000 0.00002 0.00002 -0.01456 D10 3.09585 0.00000 0.00000 0.00002 0.00002 3.09587 D11 3.08804 0.00000 0.00000 0.00001 0.00001 3.08805 D12 -0.08471 0.00000 0.00000 0.00001 0.00001 -0.08471 D13 2.26240 0.00000 0.00000 -0.00003 -0.00003 2.26237 D14 0.27644 0.00000 0.00000 -0.00007 -0.00007 0.27637 D15 -1.89240 0.00000 0.00000 -0.00002 -0.00002 -1.89243 D16 -0.83995 0.00000 0.00000 -0.00002 -0.00002 -0.83997 D17 -2.82591 0.00000 0.00000 -0.00006 -0.00006 -2.82597 D18 1.28843 0.00000 0.00000 -0.00001 -0.00001 1.28842 D19 0.01702 0.00000 0.00000 -0.00002 -0.00002 0.01700 D20 -3.13331 0.00000 0.00000 -0.00002 -0.00002 -3.13333 D21 -3.09355 0.00000 0.00000 -0.00002 -0.00002 -3.09356 D22 0.03931 0.00000 0.00000 -0.00002 -0.00002 0.03930 D23 0.70807 0.00000 0.00000 -0.00008 -0.00008 0.70799 D24 2.83643 0.00000 0.00000 -0.00011 -0.00011 2.83632 D25 -1.41791 0.00000 0.00000 -0.00008 -0.00008 -1.41800 D26 -2.46494 0.00000 0.00000 -0.00008 -0.00008 -2.46502 D27 -0.33658 0.00000 0.00000 -0.00011 -0.00011 -0.33669 D28 1.69226 0.00000 0.00000 -0.00008 -0.00008 1.69218 D29 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D30 3.13574 0.00000 0.00000 0.00000 0.00000 3.13574 D31 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13724 D32 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D33 -0.01088 0.00000 0.00000 0.00001 0.00001 -0.01087 D34 3.13664 0.00000 0.00000 0.00001 0.00001 3.13665 D35 3.13220 0.00000 0.00000 0.00001 0.00001 3.13221 D36 -0.00346 0.00000 0.00000 0.00001 0.00001 -0.00345 D37 1.43349 0.00000 0.00000 -0.00013 -0.00013 1.43336 D38 -0.46554 0.00000 0.00000 -0.00013 -0.00013 -0.46567 D39 -0.41600 0.00000 0.00000 0.00012 0.00012 -0.41587 D40 -2.59368 0.00000 0.00000 0.00014 0.00014 -2.59354 D41 1.72273 0.00000 0.00000 0.00017 0.00017 1.72290 D42 -2.39868 0.00000 0.00000 0.00018 0.00018 -2.39850 D43 1.70682 0.00000 0.00000 0.00019 0.00019 1.70701 D44 -0.25995 0.00000 0.00000 0.00022 0.00022 -0.25973 D45 1.10362 0.00000 0.00000 0.00007 0.00007 1.10369 D46 -3.07671 0.00000 0.00000 0.00007 0.00007 -3.07664 D47 -1.05450 0.00000 0.00000 0.00009 0.00009 -1.05441 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-3.565554D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5022 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4055 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6791 -DE/DX = 0.0 ! ! R14 R(11,13) 1.465 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8414 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4328 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1059 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1129 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2325 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.8281 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0386 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.714 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.2091 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3061 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.5438 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.1259 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2975 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.9588 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.7419 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2147 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.8767 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9085 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0479 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0508 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.5552 -DE/DX = 0.0 ! ! A20 A(12,11,17) 101.7831 -DE/DX = 0.0 ! ! A21 A(13,11,17) 103.2395 -DE/DX = 0.0 ! ! A22 A(11,12,14) 119.416 -DE/DX = 0.0 ! ! A23 A(2,14,12) 108.9217 -DE/DX = 0.0 ! ! A24 A(2,14,15) 113.3252 -DE/DX = 0.0 ! ! A25 A(2,14,16) 112.5742 -DE/DX = 0.0 ! ! A26 A(12,14,15) 102.8245 -DE/DX = 0.0 ! ! A27 A(12,14,16) 109.7376 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9902 -DE/DX = 0.0 ! ! A29 A(3,17,11) 113.5107 -DE/DX = 0.0 ! ! A30 A(3,17,18) 112.406 -DE/DX = 0.0 ! ! A31 A(3,17,19) 109.9005 -DE/DX = 0.0 ! ! A32 A(11,17,18) 107.2483 -DE/DX = 0.0 ! ! A33 A(11,17,19) 108.584 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7531 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.029 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -177.7619 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8439 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 2.111 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7617 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5783 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.1113 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.5487 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8351 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.3794 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 176.9319 -DE/DX = 0.0 ! ! D12 D(14,2,3,17) -4.8536 -DE/DX = 0.0 ! ! D13 D(1,2,14,12) 129.626 -DE/DX = 0.0 ! ! D14 D(1,2,14,15) 15.8389 -DE/DX = 0.0 ! ! D15 D(1,2,14,16) -108.4267 -DE/DX = 0.0 ! ! D16 D(3,2,14,12) -48.1255 -DE/DX = 0.0 ! ! D17 D(3,2,14,15) -161.9126 -DE/DX = 0.0 ! ! D18 D(3,2,14,16) 73.8218 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.9749 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5255 -DE/DX = 0.0 ! ! D21 D(17,3,4,5) -177.2472 -DE/DX = 0.0 ! ! D22 D(17,3,4,8) 2.2525 -DE/DX = 0.0 ! ! D23 D(2,3,17,11) 40.5694 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) 162.5156 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -81.2404 -DE/DX = 0.0 ! ! D26 D(4,3,17,11) -141.2308 -DE/DX = 0.0 ! ! D27 D(4,3,17,18) -19.2846 -DE/DX = 0.0 ! ! D28 D(4,3,17,19) 96.9594 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.25 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.6645 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.7507 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1638 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.6236 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7164 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.4619 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.198 -DE/DX = 0.0 ! ! D37 D(13,11,12,14) 82.1327 -DE/DX = 0.0 ! ! D38 D(17,11,12,14) -26.6735 -DE/DX = 0.0 ! ! D39 D(12,11,17,3) -23.835 -DE/DX = 0.0 ! ! D40 D(12,11,17,18) -148.6072 -DE/DX = 0.0 ! ! D41 D(12,11,17,19) 98.7053 -DE/DX = 0.0 ! ! D42 D(13,11,17,3) -137.4341 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) 97.7937 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) -14.8938 -DE/DX = 0.0 ! ! D45 D(11,12,14,2) 63.2328 -DE/DX = 0.0 ! ! D46 D(11,12,14,15) -176.2823 -DE/DX = 0.0 ! ! D47 D(11,12,14,16) -60.4182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6926169821,-1.3931147761,-0.0207488037|C, 0.5139113569,-0.6873146613,0.0712352583|C,0.5108649125,0.7209536718,0. 0433913403|C,-0.7098293197,1.40365053,-0.0949585058|C,-1.9077836453,0. 6931993676,-0.1831306555|C,-1.9018803287,-0.7056230097,-0.1396434285|H ,-0.6881566109,-2.4824385644,-0.0016096096|H,-0.7237359937,2.491497958 2,-0.1255020755|H,-2.8504398489,1.2294544509,-0.2847226819|H,-2.838176 8707,-1.2568970668,-0.2039947484|S,3.1962301227,0.7345713498,-0.705227 3073|O,2.7188989311,-0.8705275273,-0.8287562782|O,4.2988625054,0.84588 89971,0.2528544553|C,1.8251727048,-1.4161712266,0.1492009729|H,1.75377 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A. COULSON, 1973. 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 Tue Mar 13 14:32:46 2018.