Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7328. 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 02-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3 \Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=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 3.05852 0.52831 0.2736 C 1.91716 1.31976 0.1603 C 1.71816 -1.4436 -0.12797 C 2.95712 -0.86056 0.12963 H 4.02434 0.98729 0.47572 H 1.99918 2.40004 0.27838 H 1.64525 -2.52455 -0.23625 H 3.84507 -1.48403 0.22089 O -1.83509 -0.56816 1.34838 S -2.2012 -0.38601 -0.05723 O -1.70947 1.09894 -0.68966 C 0.55869 -0.65207 -0.24632 C 0.66222 0.74141 -0.10151 C -0.66336 -1.36172 0.02229 H -0.84614 -2.26051 0.64408 H -0.45111 -1.7319 -1.00195 C -0.5125 1.67977 -0.17329 H -0.74183 2.0945 0.83255 H -0.33131 2.51458 -0.88376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 estimate D2E/DX2 ! ! R2 R(1,4) 1.4 estimate D2E/DX2 ! ! R3 R(1,5) 1.0883 estimate D2E/DX2 ! ! R4 R(2,6) 1.0898 estimate D2E/DX2 ! ! R5 R(2,13) 1.4064 estimate D2E/DX2 ! ! R6 R(3,4) 1.3933 estimate D2E/DX2 ! ! R7 R(3,7) 1.0888 estimate D2E/DX2 ! ! R8 R(3,12) 1.4089 estimate D2E/DX2 ! ! R9 R(4,8) 1.0888 estimate D2E/DX2 ! ! R10 R(9,10) 1.4639 estimate D2E/DX2 ! ! R11 R(10,11) 1.6873 estimate D2E/DX2 ! ! R12 R(10,14) 1.823 estimate D2E/DX2 ! ! R13 R(11,17) 1.4271 estimate D2E/DX2 ! ! R14 R(12,13) 1.4048 estimate D2E/DX2 ! ! R15 R(12,14) 1.4385 estimate D2E/DX2 ! ! R16 R(13,17) 1.5052 estimate D2E/DX2 ! ! R17 R(14,15) 1.1081 estimate D2E/DX2 ! ! R18 R(14,16) 1.1096 estimate D2E/DX2 ! ! R19 R(17,18) 1.1119 estimate D2E/DX2 ! ! R20 R(17,19) 1.1111 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.7193 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.1625 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.118 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.507 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.8254 estimate D2E/DX2 ! ! A6 A(6,2,13) 119.6674 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.5619 estimate D2E/DX2 ! ! A8 A(4,3,12) 120.8136 estimate D2E/DX2 ! ! A9 A(7,3,12) 119.6243 estimate D2E/DX2 ! ! A10 A(1,4,3) 119.904 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.0257 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.0702 estimate D2E/DX2 ! ! A13 A(9,10,11) 113.3616 estimate D2E/DX2 ! ! A14 A(9,10,14) 71.37 estimate D2E/DX2 ! ! A15 A(11,10,14) 103.9783 estimate D2E/DX2 ! ! A16 A(10,11,17) 117.8397 estimate D2E/DX2 ! ! A17 A(3,12,13) 119.2079 estimate D2E/DX2 ! ! A18 A(3,12,14) 113.9732 estimate D2E/DX2 ! ! A19 A(13,12,14) 122.1901 estimate D2E/DX2 ! ! A20 A(2,13,12) 119.5294 estimate D2E/DX2 ! ! A21 A(2,13,17) 116.6738 estimate D2E/DX2 ! ! A22 A(12,13,17) 123.7763 estimate D2E/DX2 ! ! A23 A(10,14,12) 116.3893 estimate D2E/DX2 ! ! A24 A(10,14,15) 108.6305 estimate D2E/DX2 ! ! A25 A(10,14,16) 107.4378 estimate D2E/DX2 ! ! A26 A(12,14,15) 130.1716 estimate D2E/DX2 ! ! A27 A(12,14,16) 80.1947 estimate D2E/DX2 ! ! A28 A(15,14,16) 106.1967 estimate D2E/DX2 ! ! A29 A(11,17,13) 114.7148 estimate D2E/DX2 ! ! A30 A(11,17,18) 107.8264 estimate D2E/DX2 ! ! A31 A(11,17,19) 102.193 estimate D2E/DX2 ! ! A32 A(13,17,18) 110.5088 estimate D2E/DX2 ! ! A33 A(13,17,19) 111.8157 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.3797 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.6687 estimate D2E/DX2 ! ! D2 D(4,1,2,13) -0.2009 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.1722 estimate D2E/DX2 ! ! D4 D(5,1,2,13) 179.9582 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.1055 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -179.7711 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 179.9464 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.0698 estimate D2E/DX2 ! ! D9 D(1,2,13,12) 0.1977 estimate D2E/DX2 ! ! D10 D(1,2,13,17) 178.6145 estimate D2E/DX2 ! ! D11 D(6,2,13,12) -179.6717 estimate D2E/DX2 ! ! D12 D(6,2,13,17) -1.2549 estimate D2E/DX2 ! ! D13 D(7,3,4,1) -179.8345 estimate D2E/DX2 ! ! D14 D(7,3,4,8) 0.042 estimate D2E/DX2 ! ! D15 D(12,3,4,1) -0.009 estimate D2E/DX2 ! ! D16 D(12,3,4,8) 179.8676 estimate D2E/DX2 ! ! D17 D(4,3,12,13) 0.0061 estimate D2E/DX2 ! ! D18 D(4,3,12,14) -156.4205 estimate D2E/DX2 ! ! D19 D(7,3,12,13) 179.8316 estimate D2E/DX2 ! ! D20 D(7,3,12,14) 23.405 estimate D2E/DX2 ! ! D21 D(9,10,11,17) 31.5584 estimate D2E/DX2 ! ! D22 D(14,10,11,17) -43.9002 estimate D2E/DX2 ! ! D23 D(9,10,14,12) -101.5673 estimate D2E/DX2 ! ! D24 D(9,10,14,15) 56.4375 estimate D2E/DX2 ! ! D25 D(9,10,14,16) 170.9212 estimate D2E/DX2 ! ! D26 D(11,10,14,12) 8.7556 estimate D2E/DX2 ! ! D27 D(11,10,14,15) 166.7604 estimate D2E/DX2 ! ! D28 D(11,10,14,16) -78.7559 estimate D2E/DX2 ! ! D29 D(10,11,17,13) 48.301 estimate D2E/DX2 ! ! D30 D(10,11,17,18) -75.2816 estimate D2E/DX2 ! ! D31 D(10,11,17,19) 169.4986 estimate D2E/DX2 ! ! D32 D(3,12,13,2) -0.0988 estimate D2E/DX2 ! ! D33 D(3,12,13,17) -178.3968 estimate D2E/DX2 ! ! D34 D(14,12,13,2) 154.3195 estimate D2E/DX2 ! ! D35 D(14,12,13,17) -23.9785 estimate D2E/DX2 ! ! D36 D(3,12,14,10) 178.0131 estimate D2E/DX2 ! ! D37 D(3,12,14,15) 25.6886 estimate D2E/DX2 ! ! D38 D(3,12,14,16) -77.2881 estimate D2E/DX2 ! ! D39 D(13,12,14,10) 22.3738 estimate D2E/DX2 ! ! D40 D(13,12,14,15) -129.9508 estimate D2E/DX2 ! ! D41 D(13,12,14,16) 127.0726 estimate D2E/DX2 ! ! D42 D(2,13,17,11) 168.5023 estimate D2E/DX2 ! ! D43 D(2,13,17,18) -69.3587 estimate D2E/DX2 ! ! D44 D(2,13,17,19) 52.7377 estimate D2E/DX2 ! ! D45 D(12,13,17,11) -13.155 estimate D2E/DX2 ! ! D46 D(12,13,17,18) 108.984 estimate D2E/DX2 ! ! D47 D(12,13,17,19) -128.9196 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058518 0.528308 0.273603 2 6 0 1.917160 1.319755 0.160304 3 6 0 1.718156 -1.443598 -0.127967 4 6 0 2.957120 -0.860560 0.129630 5 1 0 4.024343 0.987291 0.475717 6 1 0 1.999180 2.400038 0.278381 7 1 0 1.645251 -2.524551 -0.236247 8 1 0 3.845066 -1.484034 0.220893 9 8 0 -1.835094 -0.568158 1.348378 10 16 0 -2.201196 -0.386007 -0.057229 11 8 0 -1.709469 1.098940 -0.689659 12 6 0 0.558686 -0.652067 -0.246318 13 6 0 0.662219 0.741405 -0.101511 14 6 0 -0.663363 -1.361723 0.022294 15 1 0 -0.846141 -2.260506 0.644084 16 1 0 -0.451106 -1.731900 -1.001946 17 6 0 -0.512503 1.679767 -0.173291 18 1 0 -0.741825 2.094500 0.832552 19 1 0 -0.331312 2.514580 -0.883755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393529 0.000000 3 C 2.417900 2.785466 0.000000 4 C 1.399987 2.415829 1.393313 0.000000 5 H 1.088271 2.156441 3.404725 2.161780 0.000000 6 H 2.150719 1.089808 3.875259 3.401658 2.477111 7 H 3.402531 3.874258 1.088806 2.150287 4.301163 8 H 2.161240 3.403193 2.155710 1.088805 2.490888 9 O 5.128823 4.365220 3.946084 4.953399 6.124864 10 S 5.348833 4.462936 4.060151 5.183468 6.397446 11 O 4.897672 3.731439 4.304487 5.127175 5.852108 12 C 2.812963 2.428760 1.408864 2.436656 3.901232 13 C 2.434824 1.406383 2.426920 2.808254 3.420165 14 C 4.181838 3.724040 2.387659 3.656581 5.262893 15 H 4.812598 4.548422 2.799825 4.085254 5.856462 16 H 4.364977 4.033870 2.356407 3.695362 5.441244 17 C 3.778593 2.478741 3.838398 4.310836 4.635052 18 H 4.148251 2.849973 4.415002 4.786301 4.906078 19 H 4.095815 2.751962 4.520919 4.819990 4.811705 6 7 8 9 10 6 H 0.000000 7 H 4.964039 0.000000 8 H 4.300769 2.476053 0.000000 9 O 4.965555 4.295499 5.862958 0.000000 10 S 5.051519 4.404608 6.151447 1.463879 0.000000 11 O 4.047720 4.958772 6.193038 2.636019 1.687255 12 C 3.415505 2.164930 3.422097 2.877548 2.779117 13 C 2.163988 3.413352 3.897055 3.170758 3.077688 14 C 4.615795 2.597828 4.514458 1.939382 1.822986 15 H 5.472683 2.655510 4.773827 2.082811 2.416974 16 H 4.971524 2.368397 4.473686 2.965425 2.401402 17 C 2.651669 4.726114 5.399391 3.019585 2.670688 18 H 2.813106 5.308116 5.849752 2.924220 3.012373 19 H 2.606698 5.451505 5.886535 4.092316 3.548664 11 12 13 14 15 11 O 0.000000 12 C 2.899501 0.000000 13 C 2.469545 1.404796 0.000000 14 C 2.766962 1.438460 2.489105 0.000000 15 H 3.716192 2.313748 3.441298 1.108080 0.000000 16 H 3.113624 1.660329 2.857886 1.109572 1.773384 17 C 1.427138 2.567144 1.505207 3.051504 4.037966 18 H 2.060243 3.224736 2.162101 3.550796 4.360330 19 H 1.985202 3.350534 2.177879 3.994610 5.039919 16 17 18 19 16 H 0.000000 17 C 3.511397 0.000000 18 H 4.253380 1.111896 0.000000 19 H 4.249813 1.111081 1.814028 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 3.021583 0.500983 0.268570 2 6 0 1.887112 1.309830 0.242760 3 6 0 1.662079 -1.406791 -0.330086 4 6 0 2.907106 -0.864480 -0.018430 5 1 0 3.992179 0.928057 0.513283 6 1 0 1.979325 2.371248 0.472040 7 1 0 1.579006 -2.469973 -0.549729 8 1 0 3.789633 -1.501773 0.003946 9 8 0 -1.878350 -0.658523 1.243774 10 16 0 -2.247252 -0.328167 -0.133802 11 8 0 -1.744060 1.210100 -0.610628 12 6 0 0.509482 -0.597178 -0.360837 13 6 0 0.626139 0.772759 -0.072538 14 6 0 -0.718107 -1.320225 -0.162351 15 1 0 -0.907068 -2.277108 0.363492 16 1 0 -0.512485 -1.583841 -1.220357 17 6 0 -0.540227 1.723698 -0.041660 18 1 0 -0.762567 2.033687 1.002746 19 1 0 -0.353716 2.626184 -0.662332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1786812 0.7785050 0.6306472 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1236905831 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) = 0.437345007823E-01 A.U. after 23 cycles NFock= 22 Conv=0.64D-08 -V/T= 1.0013 ********************************************************************** 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 -- -1.18630 -1.10389 -1.07010 -1.01193 -0.98003 Alpha occ. eigenvalues -- -0.90452 -0.85471 -0.80583 -0.77995 -0.70105 Alpha occ. eigenvalues -- -0.65130 -0.61327 -0.59435 -0.58739 -0.56350 Alpha occ. eigenvalues -- -0.54715 -0.53118 -0.51594 -0.50133 -0.48584 Alpha occ. eigenvalues -- -0.46942 -0.46229 -0.44346 -0.42618 -0.39984 Alpha occ. eigenvalues -- -0.38143 -0.35248 -0.33176 -0.31127 Alpha virt. eigenvalues -- 0.00490 0.00819 0.00923 0.01499 0.05024 Alpha virt. eigenvalues -- 0.09030 0.11219 0.12925 0.14450 0.16491 Alpha virt. eigenvalues -- 0.17431 0.17939 0.18355 0.18940 0.19187 Alpha virt. eigenvalues -- 0.19481 0.20345 0.20739 0.21000 0.21273 Alpha virt. eigenvalues -- 0.21463 0.21949 0.22483 0.22651 0.22941 Alpha virt. eigenvalues -- 0.23060 0.24257 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162210 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.143880 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206605 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114933 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852218 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854466 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856413 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.759637 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.797824 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.566715 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.918130 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.077007 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.489169 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.782543 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848965 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.017969 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852930 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.848544 Mulliken charges: 1 1 C -0.162210 2 C -0.143880 3 C -0.206605 4 C -0.114933 5 H 0.147782 6 H 0.145534 7 H 0.150158 8 H 0.143587 9 O -0.759637 10 S 1.202176 11 O -0.566715 12 C 0.081870 13 C -0.077007 14 C -0.489169 15 H 0.217457 16 H 0.151035 17 C -0.017969 18 H 0.147070 19 H 0.151456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014428 2 C 0.001653 3 C -0.056447 4 C 0.028654 9 O -0.759637 10 S 1.202176 11 O -0.566715 12 C 0.081870 13 C -0.077007 14 C -0.120677 17 C 0.280557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2104 Y= -0.0348 Z= -3.1901 Tot= 3.1972 N-N= 3.471236905831D+02 E-N=-6.225573214039D+02 KE=-3.446718643985D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301581 0.000464706 -0.000095463 2 6 0.000403967 0.000980694 -0.006380598 3 6 0.017756709 -0.000894233 -0.005207220 4 6 0.000336296 -0.000825749 -0.005074533 5 1 -0.000325845 -0.000170412 0.000944540 6 1 -0.000048676 -0.000189938 0.000538364 7 1 0.000578430 -0.000459542 0.001877883 8 1 -0.000133312 0.000035898 0.000466862 9 8 -0.073327710 0.046553643 0.082103218 10 16 0.025148068 -0.000082460 0.008478579 11 8 -0.005295068 -0.008163453 0.000836424 12 6 0.046531255 0.038844271 0.073426734 13 6 0.003984585 0.008854491 -0.005476717 14 6 -0.002368372 -0.051165542 -0.123153320 15 1 0.014661424 0.011281088 0.008969354 16 1 -0.030496768 -0.045322976 -0.034275773 17 6 0.002194812 0.000543060 0.001980712 18 1 -0.000052944 -0.000257018 0.000035403 19 1 0.000151570 -0.000026528 0.000005552 ------------------------------------------------------------------- Cartesian Forces: Max 0.123153320 RMS 0.028737566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.162023150 RMS 0.025957829 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00745 0.01235 0.01527 0.02018 0.02054 Eigenvalues --- 0.02070 0.02085 0.02126 0.02129 0.02148 Eigenvalues --- 0.02220 0.03020 0.05329 0.06753 0.07245 Eigenvalues --- 0.07405 0.09936 0.11991 0.12275 0.13425 Eigenvalues --- 0.14795 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20972 0.21978 0.22000 0.22118 0.23454 Eigenvalues --- 0.23719 0.24257 0.31267 0.32400 0.32486 Eigenvalues --- 0.32645 0.32804 0.34835 0.34951 0.34951 Eigenvalues --- 0.35013 0.35864 0.38443 0.39826 0.40820 Eigenvalues --- 0.41119 0.44239 0.45109 0.45820 0.46520 Eigenvalues --- 0.90000 RFO step: Lambda=-1.91054516D-01 EMin= 7.45310519D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.06770532 RMS(Int)= 0.00713747 Iteration 2 RMS(Cart)= 0.00993195 RMS(Int)= 0.00068714 Iteration 3 RMS(Cart)= 0.00021053 RMS(Int)= 0.00066325 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00066325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 0.00002 0.00000 -0.00037 -0.00038 2.63301 R2 2.64559 0.00014 0.00000 -0.00028 -0.00028 2.64531 R3 2.05653 -0.00019 0.00000 -0.00018 -0.00018 2.05635 R4 2.05944 -0.00013 0.00000 -0.00013 -0.00013 2.05931 R5 2.65768 -0.00020 0.00000 -0.00016 -0.00017 2.65751 R6 2.63298 -0.00099 0.00000 -0.00081 -0.00080 2.63218 R7 2.05755 0.00023 0.00000 0.00023 0.00023 2.05777 R8 2.66237 0.01566 0.00000 0.01352 0.01353 2.67590 R9 2.05754 -0.00009 0.00000 -0.00009 -0.00009 2.05746 R10 2.76633 0.05470 0.00000 0.02659 0.02659 2.79292 R11 3.18845 -0.00230 0.00000 -0.00594 -0.00607 3.18238 R12 3.44494 0.05510 0.00000 0.06827 0.06821 3.51316 R13 2.69690 0.00386 0.00000 0.00266 0.00296 2.69986 R14 2.65468 0.00941 0.00000 0.00928 0.00915 2.66383 R15 2.71830 0.06393 0.00000 0.06094 0.06092 2.77921 R16 2.84443 0.00416 0.00000 0.00374 0.00381 2.84824 R17 2.09397 -0.00654 0.00000 -0.00668 -0.00668 2.08729 R18 2.09679 0.04093 0.00000 0.04194 0.04194 2.13873 R19 2.10118 -0.00005 0.00000 -0.00005 -0.00005 2.10112 R20 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A1 2.08950 0.00116 0.00000 0.00046 0.00043 2.08993 A2 2.09723 -0.00058 0.00000 -0.00023 -0.00021 2.09702 A3 2.09645 -0.00058 0.00000 -0.00023 -0.00021 2.09624 A4 2.08579 -0.00085 0.00000 -0.00092 -0.00090 2.08489 A5 2.10880 0.00160 0.00000 0.00169 0.00165 2.11045 A6 2.08859 -0.00075 0.00000 -0.00077 -0.00075 2.08784 A7 2.08675 -0.00171 0.00000 -0.00283 -0.00283 2.08392 A8 2.10860 0.00159 0.00000 0.00288 0.00289 2.11148 A9 2.08784 0.00012 0.00000 -0.00005 -0.00006 2.08778 A10 2.09272 0.00100 0.00000 0.00086 0.00086 2.09358 A11 2.09484 -0.00053 0.00000 -0.00048 -0.00048 2.09436 A12 2.09562 -0.00047 0.00000 -0.00038 -0.00038 2.09524 A13 1.97853 -0.01716 0.00000 -0.01593 -0.02026 1.95827 A14 1.24564 0.16202 0.00000 0.25495 0.25544 1.50108 A15 1.81476 -0.02082 0.00000 -0.02430 -0.02442 1.79035 A16 2.05669 0.01355 0.00000 0.00496 0.00298 2.05967 A17 2.08057 -0.00745 0.00000 -0.00866 -0.00870 2.07187 A18 1.98921 0.01184 0.00000 0.01564 0.01548 2.00468 A19 2.13262 -0.00085 0.00000 0.00174 0.00184 2.13446 A20 2.08618 0.00211 0.00000 0.00277 0.00288 2.08906 A21 2.03634 -0.00177 0.00000 -0.00312 -0.00297 2.03338 A22 2.16030 -0.00015 0.00000 0.00066 0.00033 2.16064 A23 2.03138 -0.00941 0.00000 -0.01175 -0.01333 2.01805 A24 1.89596 0.01276 0.00000 0.01281 0.01134 1.90730 A25 1.87514 -0.00743 0.00000 -0.00868 -0.00842 1.86672 A26 2.27192 -0.01841 0.00000 -0.03289 -0.03292 2.23900 A27 1.39966 0.05163 0.00000 0.09640 0.09652 1.49618 A28 1.85348 -0.01636 0.00000 -0.02498 -0.02387 1.82962 A29 2.00215 -0.00513 0.00000 -0.00420 -0.00409 1.99806 A30 1.88193 -0.00182 0.00000 0.00038 0.00005 1.88198 A31 1.78360 0.00501 0.00000 0.00206 0.00220 1.78581 A32 1.92874 0.01630 0.00000 0.01565 0.01559 1.94433 A33 1.95155 -0.01475 0.00000 -0.01471 -0.01470 1.93686 A34 1.90904 -0.00038 0.00000 0.00000 0.00006 1.90909 D1 3.13581 0.00256 0.00000 0.00434 0.00440 3.14021 D2 -0.00351 0.00203 0.00000 0.00389 0.00397 0.00046 D3 -0.00300 0.00126 0.00000 0.00216 0.00217 -0.00084 D4 3.14086 0.00073 0.00000 0.00171 0.00173 -3.14059 D5 0.00184 -0.00127 0.00000 -0.00275 -0.00275 -0.00091 D6 -3.13760 -0.00111 0.00000 -0.00217 -0.00223 -3.13983 D7 3.14066 0.00003 0.00000 -0.00057 -0.00052 3.14014 D8 0.00122 0.00019 0.00000 0.00001 0.00000 0.00122 D9 0.00345 -0.00073 0.00000 -0.00098 -0.00104 0.00241 D10 3.11741 0.00659 0.00000 0.01091 0.01100 3.12841 D11 -3.13586 -0.00126 0.00000 -0.00143 -0.00147 -3.13733 D12 -0.02190 0.00606 0.00000 0.01046 0.01057 -0.01133 D13 -3.13870 -0.00066 0.00000 -0.00182 -0.00193 -3.14064 D14 0.00073 -0.00082 0.00000 -0.00240 -0.00245 -0.00171 D15 -0.00016 -0.00079 0.00000 -0.00128 -0.00137 -0.00153 D16 3.13928 -0.00095 0.00000 -0.00186 -0.00189 3.13739 D17 0.00011 0.00207 0.00000 0.00415 0.00424 0.00435 D18 -2.73005 -0.00648 0.00000 -0.01754 -0.01783 -2.74788 D19 3.13865 0.00194 0.00000 0.00469 0.00480 -3.13974 D20 0.40849 -0.00662 0.00000 -0.01700 -0.01727 0.39122 D21 0.55080 0.12002 0.00000 0.19123 0.18992 0.74071 D22 -0.76620 -0.04759 0.00000 -0.07736 -0.07786 -0.84406 D23 -1.77268 0.02780 0.00000 0.05166 0.05014 -1.72255 D24 0.98502 -0.00890 0.00000 -0.02474 -0.02657 0.95845 D25 2.98314 -0.02545 0.00000 -0.05196 -0.05313 2.93000 D26 0.15281 0.03788 0.00000 0.07704 0.07714 0.22996 D27 2.91052 0.00118 0.00000 0.00065 0.00043 2.91095 D28 -1.37455 -0.01537 0.00000 -0.02658 -0.02613 -1.40068 D29 0.84301 0.03724 0.00000 0.04966 0.04954 0.89255 D30 -1.31391 0.02099 0.00000 0.03193 0.03204 -1.28187 D31 2.95831 0.01983 0.00000 0.03083 0.03095 2.98926 D32 -0.00172 -0.00131 0.00000 -0.00300 -0.00301 -0.00474 D33 -3.11361 -0.00915 0.00000 -0.01573 -0.01593 -3.12954 D34 2.69338 0.01086 0.00000 0.02360 0.02380 2.71719 D35 -0.41850 0.00301 0.00000 0.01088 0.01089 -0.40761 D36 3.10692 -0.01899 0.00000 -0.03757 -0.03731 3.06961 D37 0.44835 0.01826 0.00000 0.04480 0.04359 0.49194 D38 -1.34893 -0.00269 0.00000 -0.00162 -0.00120 -1.35014 D39 0.39050 -0.02622 0.00000 -0.05739 -0.05765 0.33285 D40 -2.26807 0.01102 0.00000 0.02497 0.02325 -2.24482 D41 2.21784 -0.00993 0.00000 -0.02144 -0.02155 2.19629 D42 2.94092 -0.00400 0.00000 -0.00718 -0.00673 2.93419 D43 -1.21054 0.00254 0.00000 0.00244 0.00254 -1.20800 D44 0.92045 0.00336 0.00000 0.00332 0.00331 0.92376 D45 -0.22960 0.00370 0.00000 0.00530 0.00589 -0.22370 D46 1.90213 0.01024 0.00000 0.01492 0.01517 1.91730 D47 -2.25007 0.01105 0.00000 0.01580 0.01594 -2.23413 Item Value Threshold Converged? Maximum Force 0.162023 0.000450 NO RMS Force 0.025958 0.000300 NO Maximum Displacement 0.520254 0.001800 NO RMS Displacement 0.075183 0.001200 NO Predicted change in Energy=-8.956130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.080228 0.539982 0.275983 2 6 0 1.929544 1.318828 0.172576 3 6 0 1.764790 -1.444588 -0.145762 4 6 0 2.996108 -0.848058 0.115303 5 1 0 4.040681 1.008468 0.481348 6 1 0 2.000225 2.398806 0.299777 7 1 0 1.709580 -2.525191 -0.268277 8 1 0 3.892372 -1.460797 0.196892 9 8 0 -2.110401 -0.386238 1.451105 10 16 0 -2.215804 -0.379957 -0.023067 11 8 0 -1.690439 1.073317 -0.692387 12 6 0 0.585933 -0.667169 -0.250834 13 6 0 0.679877 0.730244 -0.091161 14 6 0 -0.663905 -1.403476 -0.008551 15 1 0 -0.821172 -2.295401 0.623715 16 1 0 -0.527506 -1.811005 -1.055551 17 6 0 -0.501132 1.663774 -0.165023 18 1 0 -0.745597 2.088536 0.833006 19 1 0 -0.309691 2.491406 -0.881178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393329 0.000000 3 C 2.418008 2.786566 0.000000 4 C 1.399839 2.415830 1.392892 0.000000 5 H 1.088175 2.156052 3.404472 2.161437 0.000000 6 H 2.149930 1.089738 3.876289 3.401168 2.475776 7 H 3.401496 3.875463 1.088926 2.148270 4.299153 8 H 2.160775 3.402881 2.155060 1.088758 2.490016 9 O 5.401983 4.567608 4.322868 5.298498 6.381335 10 S 5.383648 4.484201 4.122332 5.234720 6.428511 11 O 4.897085 3.729976 4.310133 5.129110 5.850435 12 C 2.820683 2.434903 1.416024 2.444528 3.908853 13 C 2.435709 1.406292 2.431031 2.810443 3.420552 14 C 4.228063 3.764270 2.432915 3.703988 5.309482 15 H 4.835414 4.564276 2.828988 4.113989 5.879917 16 H 4.507312 4.164282 2.493310 3.835886 5.583889 17 C 3.779356 2.478135 3.846647 4.314925 4.634144 18 H 4.164760 2.860944 4.443309 4.810305 4.919213 19 H 4.079048 2.738524 4.509586 4.803468 4.793884 6 7 8 9 10 6 H 0.000000 7 H 4.965169 0.000000 8 H 4.299691 2.472630 0.000000 9 O 5.096987 4.703578 6.225834 0.000000 10 S 5.059709 4.480044 6.206965 1.477949 0.000000 11 O 4.045036 4.968828 6.195186 2.627019 1.684043 12 C 3.421052 2.171435 3.429700 3.200897 2.825615 13 C 2.163389 3.418993 3.899200 3.377983 3.101959 14 C 4.652957 2.638017 4.561267 2.292972 1.859083 15 H 5.486419 2.693168 4.805855 2.447772 2.456064 16 H 5.094001 2.476774 4.607231 3.289201 2.442186 17 C 2.648226 4.737651 5.403407 3.066621 2.671533 18 H 2.814274 5.341085 5.874790 2.892965 2.997971 19 H 2.595947 5.442366 5.868516 4.118609 3.551668 11 12 13 14 15 11 O 0.000000 12 C 2.899333 0.000000 13 C 2.469326 1.409640 0.000000 14 C 2.766930 1.470695 2.522961 0.000000 15 H 3.719678 2.322912 3.452350 1.104547 0.000000 16 H 3.131073 1.787645 2.974184 1.131766 1.772233 17 C 1.428707 2.573397 1.507222 3.075548 4.049642 18 H 2.061607 3.246782 2.175091 3.592915 4.389581 19 H 1.988237 3.343064 2.169117 4.007125 5.043792 16 17 18 19 16 H 0.000000 17 C 3.587175 0.000000 18 H 4.338276 1.111867 0.000000 19 H 4.311449 1.111082 1.814041 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 3.048969 0.520919 0.305385 2 6 0 1.903310 1.311523 0.243937 3 6 0 1.732387 -1.418411 -0.288228 4 6 0 2.961764 -0.850236 0.037282 5 1 0 4.007893 0.967145 0.561258 6 1 0 1.976355 2.378168 0.454794 7 1 0 1.674732 -2.486121 -0.494219 8 1 0 3.854074 -1.472195 0.085718 9 8 0 -2.163717 -0.465051 1.323811 10 16 0 -2.245270 -0.345135 -0.147006 11 8 0 -1.703208 1.152384 -0.694373 12 6 0 0.558580 -0.628952 -0.351892 13 6 0 0.655662 0.751573 -0.083917 14 6 0 -0.698018 -1.375005 -0.186629 15 1 0 -0.869132 -2.311956 0.372716 16 1 0 -0.546398 -1.701734 -1.259548 17 6 0 -0.520163 1.694298 -0.104512 18 1 0 -0.778970 2.042541 0.919204 19 1 0 -0.313787 2.573400 -0.751886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1648044 0.7418685 0.6131503 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8083217930 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.020384 0.009568 0.001592 Ang= 2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.263813386761E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9992 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 -0.000146308 0.000690094 -0.000186494 2 6 0.000615694 0.000374304 -0.005670163 3 6 0.005102167 0.002316871 -0.005928602 4 6 -0.000347620 -0.000602481 -0.004926679 5 1 -0.000137464 -0.000089336 0.000927615 6 1 -0.000073840 -0.000013332 0.000525448 7 1 -0.000330735 0.000007152 0.001646880 8 1 -0.000045938 -0.000055438 0.000394416 9 8 -0.035108182 0.020596179 0.010400770 10 16 0.034957819 -0.010572968 0.028949357 11 8 -0.001918321 -0.007461567 0.000819540 12 6 0.024342041 0.017644019 0.068287865 13 6 -0.000515675 0.000712279 -0.004774705 14 6 -0.014488587 -0.013042395 -0.090703770 15 1 0.012472151 0.015233924 0.008551596 16 1 -0.026261662 -0.024428647 -0.009157901 17 6 0.001940240 -0.000896132 0.000980667 18 1 0.000668318 -0.000874969 -0.000035249 19 1 -0.000724098 0.000462442 -0.000100590 ------------------------------------------------------------------- Cartesian Forces: Max 0.090703770 RMS 0.018807401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065772200 RMS 0.011180869 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= -7.01D-02 DEPred=-8.96D-02 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 5.0454D-01 1.1963D+00 Trust test= 7.83D-01 RLast= 3.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00758 0.01247 0.01524 0.02025 0.02053 Eigenvalues --- 0.02072 0.02085 0.02126 0.02130 0.02149 Eigenvalues --- 0.02234 0.03193 0.05426 0.07145 0.07264 Eigenvalues --- 0.07776 0.09916 0.12046 0.12342 0.13689 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.18636 Eigenvalues --- 0.21947 0.21989 0.22000 0.22352 0.23579 Eigenvalues --- 0.23781 0.31071 0.31621 0.32400 0.32486 Eigenvalues --- 0.32693 0.34835 0.34950 0.34951 0.35013 Eigenvalues --- 0.35402 0.36393 0.39617 0.40378 0.41086 Eigenvalues --- 0.44174 0.44372 0.45684 0.46331 0.47088 Eigenvalues --- 0.92170 RFO step: Lambda=-5.95027320D-02 EMin= 7.57799482D-03 Quartic linear search produced a step of 1.30463. Iteration 1 RMS(Cart)= 0.07855885 RMS(Int)= 0.02661496 Iteration 2 RMS(Cart)= 0.02826817 RMS(Int)= 0.00794738 Iteration 3 RMS(Cart)= 0.00150637 RMS(Int)= 0.00783863 Iteration 4 RMS(Cart)= 0.00001104 RMS(Int)= 0.00783863 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00783863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63301 -0.00085 -0.00049 -0.00203 -0.00334 2.62967 R2 2.64531 -0.00002 -0.00037 0.00098 -0.00005 2.64526 R3 2.05635 0.00002 -0.00024 0.00054 0.00030 2.05666 R4 2.05931 0.00004 -0.00017 0.00057 0.00040 2.05970 R5 2.65751 -0.00051 -0.00022 -0.00154 -0.00191 2.65560 R6 2.63218 -0.00116 -0.00104 -0.00321 -0.00410 2.62809 R7 2.05777 -0.00018 0.00030 -0.00152 -0.00123 2.05654 R8 2.67590 0.00241 0.01765 -0.02343 -0.00498 2.67092 R9 2.05746 0.00002 -0.00012 0.00035 0.00023 2.05769 R10 2.79292 0.00778 0.03469 -0.04524 -0.01055 2.78237 R11 3.18238 -0.00480 -0.00792 -0.02119 -0.03174 3.15064 R12 3.51316 0.00144 0.08899 -0.16384 -0.07297 3.44019 R13 2.69986 0.00162 0.00387 -0.00432 -0.00002 2.69985 R14 2.66383 -0.00144 0.01194 -0.02417 -0.01197 2.65186 R15 2.77921 0.02428 0.07947 -0.02296 0.05808 2.83729 R16 2.84824 -0.00123 0.00497 -0.01825 -0.01423 2.83401 R17 2.08729 -0.00918 -0.00871 -0.03571 -0.04442 2.04287 R18 2.13873 0.01410 0.05472 -0.02503 0.02969 2.16841 R19 2.10112 -0.00051 -0.00007 -0.00283 -0.00290 2.09822 R20 2.09964 0.00028 0.00000 0.00164 0.00164 2.10128 A1 2.08993 -0.00061 0.00056 -0.00441 -0.00464 2.08528 A2 2.09702 0.00030 -0.00028 0.00218 0.00229 2.09931 A3 2.09624 0.00031 -0.00028 0.00223 0.00234 2.09858 A4 2.08489 0.00004 -0.00117 0.00194 0.00088 2.08577 A5 2.11045 -0.00009 0.00215 -0.00359 -0.00167 2.10878 A6 2.08784 0.00005 -0.00098 0.00165 0.00078 2.08862 A7 2.08392 -0.00061 -0.00369 0.00394 -0.00063 2.08329 A8 2.11148 0.00139 0.00377 0.00143 0.00686 2.11834 A9 2.08778 -0.00078 -0.00007 -0.00534 -0.00630 2.08148 A10 2.09358 0.00005 0.00112 -0.00204 -0.00072 2.09286 A11 2.09436 -0.00002 -0.00062 0.00118 0.00045 2.09481 A12 2.09524 -0.00003 -0.00050 0.00085 0.00024 2.09548 A13 1.95827 -0.01028 -0.02643 0.00431 -0.03810 1.92017 A14 1.50108 0.06577 0.33325 0.00038 0.33587 1.83694 A15 1.79035 -0.00812 -0.03186 0.00336 -0.03126 1.75909 A16 2.05967 0.00343 0.00389 -0.01002 -0.01616 2.04351 A17 2.07187 -0.00302 -0.01135 0.00562 -0.00933 2.06254 A18 2.00468 0.00589 0.02019 0.02322 0.03554 2.04022 A19 2.13446 0.00044 0.00240 0.02698 0.02487 2.15933 A20 2.08906 0.00228 0.00375 0.00293 0.00908 2.09814 A21 2.03338 0.00020 -0.00387 0.00387 0.00037 2.03375 A22 2.16064 -0.00242 0.00043 -0.00657 -0.00946 2.15118 A23 2.01805 -0.00134 -0.01739 0.02355 -0.02095 1.99710 A24 1.90730 0.00675 0.01479 -0.01810 -0.04765 1.85965 A25 1.86672 -0.00746 -0.01099 -0.01698 -0.04144 1.82528 A26 2.23900 -0.01762 -0.04295 -0.15052 -0.20227 2.03673 A27 1.49618 0.03498 0.12592 0.26973 0.40059 1.89677 A28 1.82962 -0.00767 -0.03114 0.00758 0.00019 1.82980 A29 1.99806 -0.00216 -0.00534 0.00107 -0.00660 1.99146 A30 1.88198 -0.00052 0.00007 0.00492 0.00612 1.88810 A31 1.78581 0.00177 0.00288 -0.00660 -0.00354 1.78226 A32 1.94433 0.00520 0.02034 -0.02747 -0.00778 1.93655 A33 1.93686 -0.00452 -0.01917 0.02773 0.01030 1.94716 A34 1.90909 -0.00003 0.00007 0.00221 0.00223 1.91132 D1 3.14021 0.00145 0.00574 0.00772 0.01404 -3.12894 D2 0.00046 0.00134 0.00518 0.01305 0.01848 0.01894 D3 -0.00084 0.00071 0.00283 0.00446 0.00754 0.00671 D4 -3.14059 0.00060 0.00226 0.00979 0.01199 -3.12860 D5 -0.00091 -0.00102 -0.00359 -0.01438 -0.01819 -0.01910 D6 -3.13983 -0.00083 -0.00291 -0.00845 -0.01159 3.13176 D7 3.14014 -0.00028 -0.00067 -0.01112 -0.01170 3.12844 D8 0.00122 -0.00009 0.00000 -0.00520 -0.00510 -0.00388 D9 0.00241 -0.00020 -0.00135 0.00214 0.00095 0.00337 D10 3.12841 0.00350 0.01435 0.01743 0.03308 -3.12169 D11 -3.13733 -0.00030 -0.00192 0.00747 0.00540 -3.13193 D12 -0.01133 0.00339 0.01379 0.02276 0.03753 0.02619 D13 -3.14064 -0.00082 -0.00252 -0.01434 -0.01677 3.12578 D14 -0.00171 -0.00100 -0.00319 -0.02027 -0.02337 -0.02509 D15 -0.00153 -0.00044 -0.00179 0.00064 -0.00137 -0.00290 D16 3.13739 -0.00063 -0.00247 -0.00529 -0.00797 3.12942 D17 0.00435 0.00156 0.00553 0.01437 0.02039 0.02474 D18 -2.74788 -0.00710 -0.02326 -0.13520 -0.15807 -2.90595 D19 -3.13974 0.00193 0.00626 0.02939 0.03578 -3.10395 D20 0.39122 -0.00673 -0.02254 -0.12017 -0.14268 0.24854 D21 0.74071 0.04466 0.24777 -0.06023 0.18051 0.92122 D22 -0.84406 -0.02227 -0.10158 -0.06302 -0.16777 -1.01183 D23 -1.72255 0.01872 0.06541 0.17466 0.23299 -1.48956 D24 0.95845 -0.00815 -0.03467 -0.12866 -0.17002 0.78843 D25 2.93000 -0.01764 -0.06932 -0.13717 -0.20960 2.72041 D26 0.22996 0.02204 0.10064 0.17920 0.27717 0.50713 D27 2.91095 -0.00483 0.00057 -0.12412 -0.12584 2.78511 D28 -1.40068 -0.01431 -0.03409 -0.13263 -0.16542 -1.56610 D29 0.89255 0.01374 0.06463 -0.03785 0.02370 0.91625 D30 -1.28187 0.00887 0.04180 -0.00655 0.03376 -1.24811 D31 2.98926 0.00829 0.04037 -0.00794 0.03048 3.01974 D32 -0.00474 -0.00123 -0.00393 -0.01563 -0.02004 -0.02478 D33 -3.12954 -0.00523 -0.02078 -0.03221 -0.05452 3.09913 D34 2.71719 0.00928 0.03105 0.14420 0.17324 2.89042 D35 -0.40761 0.00527 0.01421 0.12762 0.13875 -0.26886 D36 3.06961 -0.00930 -0.04867 -0.06620 -0.10874 2.96087 D37 0.49194 0.01466 0.05687 0.24927 0.28117 0.77312 D38 -1.35014 -0.00094 -0.00157 0.04554 0.06022 -1.28992 D39 0.33285 -0.01751 -0.07521 -0.21641 -0.28984 0.04301 D40 -2.24482 0.00645 0.03034 0.09906 0.10007 -2.14475 D41 2.19629 -0.00915 -0.02811 -0.10466 -0.12089 2.07540 D42 2.93419 -0.00123 -0.00878 -0.00434 -0.01380 2.92039 D43 -1.20800 0.00056 0.00332 -0.01873 -0.01671 -1.22470 D44 0.92376 0.00098 0.00432 -0.01559 -0.01208 0.91168 D45 -0.22370 0.00268 0.00769 0.01175 0.01958 -0.20412 D46 1.91730 0.00447 0.01978 -0.00264 0.01668 1.93397 D47 -2.23413 0.00489 0.02079 0.00050 0.02130 -2.21283 Item Value Threshold Converged? Maximum Force 0.065772 0.000450 NO RMS Force 0.011181 0.000300 NO Maximum Displacement 0.568836 0.001800 NO RMS Displacement 0.098098 0.001200 NO Predicted change in Energy=-3.328015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.105207 0.562021 0.291229 2 6 0 1.944436 1.323878 0.198327 3 6 0 1.807415 -1.431591 -0.128770 4 6 0 3.034901 -0.824819 0.114574 5 1 0 4.061214 1.040948 0.494091 6 1 0 2.000480 2.405103 0.324009 7 1 0 1.765050 -2.508545 -0.279503 8 1 0 3.939053 -1.428445 0.176274 9 8 0 -2.292250 -0.198304 1.501157 10 16 0 -2.158814 -0.403448 0.049271 11 8 0 -1.654627 1.007242 -0.682476 12 6 0 0.614664 -0.676631 -0.199858 13 6 0 0.701714 0.715688 -0.047769 14 6 0 -0.676781 -1.441032 -0.153485 15 1 0 -0.748903 -2.228399 0.583743 16 1 0 -0.828521 -1.967596 -1.161654 17 6 0 -0.481923 1.630283 -0.155446 18 1 0 -0.736574 2.068215 0.832585 19 1 0 -0.302051 2.446910 -0.888386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391563 0.000000 3 C 2.415606 2.778196 0.000000 4 C 1.399813 2.411022 1.390723 0.000000 5 H 1.088335 2.155986 3.403089 2.162970 0.000000 6 H 2.149058 1.089947 3.868140 3.397983 2.477191 7 H 3.398549 3.866260 1.088276 2.145402 4.297641 8 H 2.161127 3.399157 2.153356 1.088881 2.492756 9 O 5.583419 4.686567 4.580929 5.540187 6.551064 10 S 5.357293 4.454496 4.101188 5.211189 6.401007 11 O 4.878765 3.718780 4.270858 5.097393 5.835777 12 C 2.824577 2.434929 1.413390 2.445072 3.912845 13 C 2.432142 1.405282 2.416597 2.800586 3.418428 14 C 4.302724 3.826131 2.484337 3.772023 5.387781 15 H 4.767198 4.474516 2.770801 4.062921 5.816691 16 H 4.897352 4.513606 2.881373 4.226195 5.975144 17 C 3.769378 2.471085 3.823199 4.297498 4.627020 18 H 4.161847 2.853793 4.432236 4.807204 4.918194 19 H 4.068625 2.736576 4.479914 4.779685 4.788116 6 7 8 9 10 6 H 0.000000 7 H 4.956167 0.000000 8 H 4.298370 2.469946 0.000000 9 O 5.156640 4.996964 6.488274 0.000000 10 S 5.026248 4.465001 6.184717 1.472366 0.000000 11 O 4.040648 4.921112 6.161110 2.574521 1.667245 12 C 3.419358 2.164634 3.429032 3.401822 2.798012 13 C 2.163131 3.402950 3.889456 3.492616 3.073191 14 C 4.710466 2.667959 4.627615 2.625253 1.820470 15 H 5.394063 2.672758 4.773142 2.710139 2.367267 16 H 5.415805 2.792388 4.981014 3.516171 2.383815 17 C 2.644343 4.711070 5.386176 3.060285 2.643848 18 H 2.804213 5.333066 5.875275 2.829173 2.957273 19 H 2.602556 5.403719 5.842845 4.082642 3.528642 11 12 13 14 15 11 O 0.000000 12 C 2.866711 0.000000 13 C 2.457682 1.403304 0.000000 14 C 2.688878 1.501429 2.561809 0.000000 15 H 3.590686 2.209373 3.342267 1.081043 0.000000 16 H 3.124376 2.162042 3.283652 1.147475 1.766570 17 C 1.428697 2.554668 1.499692 3.077491 3.937906 18 H 2.064920 3.228925 2.161717 3.645644 4.303831 19 H 1.986078 3.327303 2.170555 3.974494 4.921926 16 17 18 19 16 H 0.000000 17 C 3.751975 0.000000 18 H 4.502578 1.110331 0.000000 19 H 4.454179 1.111951 1.814927 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 3.063557 0.546926 0.313278 2 6 0 1.910334 1.318782 0.209532 3 6 0 1.766261 -1.425589 -0.197956 4 6 0 2.990037 -0.833986 0.096133 5 1 0 4.016340 1.013667 0.555828 6 1 0 1.969219 2.395711 0.366824 7 1 0 1.721774 -2.497646 -0.379781 8 1 0 3.888547 -1.445101 0.166003 9 8 0 -2.369921 -0.210662 1.351515 10 16 0 -2.197266 -0.376374 -0.101272 11 8 0 -1.664573 1.050665 -0.779141 12 6 0 0.580423 -0.661019 -0.280982 13 6 0 0.671397 0.725939 -0.087768 14 6 0 -0.716292 -1.417791 -0.291746 15 1 0 -0.813578 -2.224789 0.420956 16 1 0 -0.842962 -1.915189 -1.318025 17 6 0 -0.503371 1.651033 -0.202650 18 1 0 -0.782887 2.063100 0.789775 19 1 0 -0.298326 2.486443 -0.907264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1878954 0.7257400 0.6079175 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6980202901 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999522 0.030281 0.006012 0.001914 Ang= 3.55 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) = -0.727418316908E-01 A.U. after 18 cycles NFock= 17 Conv=0.84D-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 0.000815596 0.000569012 -0.000269103 2 6 0.001631235 0.001032022 -0.001339173 3 6 -0.003250473 -0.001299201 -0.004743399 4 6 0.001124857 -0.000226155 -0.001397521 5 1 -0.000017985 -0.000116509 0.000319359 6 1 -0.000149214 0.000103185 0.000122246 7 1 -0.000539116 -0.000801054 0.001372712 8 1 0.000117689 -0.000012651 -0.000071829 9 8 -0.000752902 0.000742617 -0.004695556 10 16 -0.006964885 -0.003087427 0.009823946 11 8 0.003346337 0.002666074 -0.001634714 12 6 -0.002220073 -0.010408644 0.023568956 13 6 -0.002136293 -0.001506109 -0.005229967 14 6 -0.001467492 0.008355291 -0.039752260 15 1 0.008734516 -0.006391625 0.009814073 16 1 0.003994830 0.005713931 0.013310618 17 6 -0.001518692 0.003755741 -0.000056584 18 1 -0.000594879 0.000586892 0.000522150 19 1 -0.000153056 0.000324608 0.000336045 ------------------------------------------------------------------- Cartesian Forces: Max 0.039752260 RMS 0.007324944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014845007 RMS 0.003022621 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.64D-02 DEPred=-3.33D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.78D-01 DXNew= 8.4853D-01 2.9344D+00 Trust test= 1.39D+00 RLast= 9.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00815 0.01252 0.01513 0.01926 0.02052 Eigenvalues --- 0.02070 0.02084 0.02126 0.02129 0.02148 Eigenvalues --- 0.02192 0.04430 0.05628 0.06735 0.07161 Eigenvalues --- 0.07838 0.10677 0.11027 0.12027 0.12298 Eigenvalues --- 0.15819 0.15999 0.16000 0.16000 0.16052 Eigenvalues --- 0.20746 0.21896 0.21998 0.22557 0.24156 Eigenvalues --- 0.24389 0.28663 0.31364 0.32402 0.32486 Eigenvalues --- 0.33340 0.33986 0.34835 0.34951 0.34952 Eigenvalues --- 0.35013 0.36047 0.39256 0.40251 0.41014 Eigenvalues --- 0.41772 0.44251 0.45248 0.45876 0.46556 Eigenvalues --- 0.91801 RFO step: Lambda=-6.93830587D-03 EMin= 8.14916922D-03 Quartic linear search produced a step of 0.08885. Iteration 1 RMS(Cart)= 0.03712827 RMS(Int)= 0.00167880 Iteration 2 RMS(Cart)= 0.00199646 RMS(Int)= 0.00115354 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00115354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62967 0.00134 -0.00030 0.00414 0.00330 2.63297 R2 2.64526 0.00144 0.00000 0.00418 0.00365 2.64892 R3 2.05666 -0.00001 0.00003 -0.00003 -0.00001 2.05665 R4 2.05970 0.00011 0.00004 0.00032 0.00035 2.06005 R5 2.65560 0.00200 -0.00017 0.00502 0.00482 2.66041 R6 2.62809 0.00124 -0.00036 0.00286 0.00252 2.63061 R7 2.05654 0.00062 -0.00011 0.00194 0.00183 2.05837 R8 2.67092 -0.00206 -0.00044 -0.00598 -0.00588 2.66504 R9 2.05769 0.00010 0.00002 0.00030 0.00032 2.05800 R10 2.78237 -0.00446 -0.00094 -0.00552 -0.00646 2.77591 R11 3.15064 0.00517 -0.00282 0.01698 0.01362 3.16425 R12 3.44019 0.00496 -0.00648 0.02279 0.01645 3.45664 R13 2.69985 0.00100 0.00000 0.00333 0.00334 2.70318 R14 2.65186 0.00090 -0.00106 0.00127 0.00090 2.65276 R15 2.83729 -0.01133 0.00516 -0.03490 -0.02949 2.80780 R16 2.83401 0.00377 -0.00126 0.01372 0.01247 2.84648 R17 2.04287 0.01077 -0.00395 0.03676 0.03281 2.07569 R18 2.16841 -0.01485 0.00264 -0.05006 -0.04742 2.12100 R19 2.09822 0.00083 -0.00026 0.00284 0.00259 2.10081 R20 2.10128 -0.00001 0.00015 -0.00010 0.00005 2.10133 A1 2.08528 0.00029 -0.00041 0.00367 0.00277 2.08806 A2 2.09931 -0.00006 0.00020 -0.00128 -0.00083 2.09848 A3 2.09858 -0.00023 0.00021 -0.00240 -0.00195 2.09662 A4 2.08577 0.00026 0.00008 0.00113 0.00118 2.08695 A5 2.10878 -0.00023 -0.00015 -0.00036 -0.00048 2.10830 A6 2.08862 -0.00003 0.00007 -0.00073 -0.00068 2.08794 A7 2.08329 0.00074 -0.00006 0.00612 0.00548 2.08877 A8 2.11834 -0.00087 0.00061 -0.00847 -0.00668 2.11166 A9 2.08148 0.00013 -0.00056 0.00238 0.00123 2.08271 A10 2.09286 -0.00012 -0.00006 -0.00079 -0.00075 2.09211 A11 2.09481 0.00002 0.00004 0.00012 0.00010 2.09492 A12 2.09548 0.00010 0.00002 0.00065 0.00062 2.09609 A13 1.92017 -0.00075 -0.00339 -0.00417 -0.00839 1.91178 A14 1.83694 0.00354 0.02984 0.00201 0.03187 1.86881 A15 1.75909 -0.00460 -0.00278 -0.01914 -0.02233 1.73676 A16 2.04351 0.00154 -0.00144 0.01707 0.01425 2.05776 A17 2.06254 0.00266 -0.00083 0.01687 0.01363 2.07617 A18 2.04022 -0.00237 0.00316 0.00103 -0.00097 2.03925 A19 2.15933 0.00049 0.00221 0.00918 0.00671 2.16603 A20 2.09814 -0.00174 0.00081 -0.01151 -0.00949 2.08865 A21 2.03375 0.00104 0.00003 0.00473 0.00421 2.03795 A22 2.15118 0.00070 -0.00084 0.00667 0.00507 2.15625 A23 1.99710 0.00403 -0.00186 0.01566 0.01070 2.00780 A24 1.85965 0.00413 -0.00423 0.03385 0.02432 1.88397 A25 1.82528 0.00154 -0.00368 0.04061 0.03492 1.86020 A26 2.03673 -0.01000 -0.01797 -0.08735 -0.10619 1.93054 A27 1.89677 -0.00054 0.03559 -0.00605 0.02887 1.92565 A28 1.82980 0.00179 0.00002 0.01663 0.01777 1.84757 A29 1.99146 -0.00243 -0.00059 -0.00483 -0.00602 1.98544 A30 1.88810 0.00069 0.00054 0.00388 0.00480 1.89290 A31 1.78226 0.00047 -0.00031 -0.00428 -0.00460 1.77767 A32 1.93655 0.00118 -0.00069 0.00628 0.00573 1.94228 A33 1.94716 0.00056 0.00092 0.00134 0.00237 1.94952 A34 1.91132 -0.00054 0.00020 -0.00324 -0.00309 1.90823 D1 -3.12894 0.00032 0.00125 0.00906 0.01047 -3.11846 D2 0.01894 0.00013 0.00164 0.00146 0.00307 0.02201 D3 0.00671 0.00023 0.00067 0.00748 0.00823 0.01494 D4 -3.12860 0.00004 0.00106 -0.00013 0.00083 -3.12777 D5 -0.01910 -0.00027 -0.00162 -0.00922 -0.01098 -0.03008 D6 3.13176 -0.00022 -0.00103 -0.00645 -0.00750 3.12427 D7 3.12844 -0.00019 -0.00104 -0.00764 -0.00875 3.11969 D8 -0.00388 -0.00013 -0.00045 -0.00487 -0.00527 -0.00915 D9 0.00337 0.00035 0.00008 0.01671 0.01696 0.02033 D10 -3.12169 0.00081 0.00294 0.02395 0.02734 -3.09436 D11 -3.13193 0.00016 0.00048 0.00909 0.00955 -3.12238 D12 0.02619 0.00062 0.00333 0.01632 0.01993 0.04612 D13 3.12578 -0.00001 -0.00149 0.00248 0.00123 3.12701 D14 -0.02509 -0.00006 -0.00208 -0.00030 -0.00226 -0.02734 D15 -0.00290 -0.00008 -0.00012 -0.00110 -0.00118 -0.00408 D16 3.12942 -0.00013 -0.00071 -0.00388 -0.00467 3.12475 D17 0.02474 0.00060 0.00181 0.01912 0.02130 0.04604 D18 -2.90595 -0.00326 -0.01404 -0.11543 -0.12909 -3.03504 D19 -3.10395 0.00053 0.00318 0.01552 0.01886 -3.08509 D20 0.24854 -0.00333 -0.01268 -0.11904 -0.13153 0.11702 D21 0.92122 0.00108 0.01604 0.00175 0.01753 0.93875 D22 -1.01183 -0.00049 -0.01491 0.00977 -0.00498 -1.01680 D23 -1.48956 0.00344 0.02070 0.05225 0.07286 -1.41670 D24 0.78843 -0.00337 -0.01511 -0.02435 -0.04033 0.74810 D25 2.72041 0.00088 -0.01862 0.02427 0.00577 2.72618 D26 0.50713 0.00202 0.02463 0.04099 0.06521 0.57234 D27 2.78511 -0.00479 -0.01118 -0.03561 -0.04797 2.73714 D28 -1.56610 -0.00054 -0.01470 0.01301 -0.00187 -1.56797 D29 0.91625 0.00034 0.00211 -0.00795 -0.00588 0.91037 D30 -1.24811 -0.00004 0.00300 -0.01568 -0.01275 -1.26087 D31 3.01974 0.00008 0.00271 -0.01157 -0.00902 3.01072 D32 -0.02478 -0.00072 -0.00178 -0.02664 -0.02888 -0.05365 D33 3.09913 -0.00122 -0.00484 -0.03442 -0.04002 3.05911 D34 2.89042 0.00307 0.01539 0.11684 0.13230 3.02272 D35 -0.26886 0.00258 0.01233 0.10906 0.12116 -0.14770 D36 2.96087 0.00036 -0.00966 0.03846 0.02887 2.98974 D37 0.77312 -0.00026 0.02498 0.05466 0.07660 0.84971 D38 -1.28992 0.00436 0.00535 0.09472 0.10129 -1.18863 D39 0.04301 -0.00399 -0.02575 -0.10521 -0.13091 -0.08790 D40 -2.14475 -0.00461 0.00889 -0.08901 -0.08318 -2.22793 D41 2.07540 0.00001 -0.01074 -0.04895 -0.05849 2.01691 D42 2.92039 -0.00078 -0.00123 -0.04937 -0.05109 2.86930 D43 -1.22470 -0.00074 -0.00148 -0.04295 -0.04478 -1.26948 D44 0.91168 -0.00020 -0.00107 -0.04171 -0.04298 0.86870 D45 -0.20412 -0.00028 0.00174 -0.04170 -0.04012 -0.24424 D46 1.93397 -0.00024 0.00148 -0.03528 -0.03380 1.90017 D47 -2.21283 0.00030 0.00189 -0.03405 -0.03201 -2.24484 Item Value Threshold Converged? Maximum Force 0.014845 0.000450 NO RMS Force 0.003023 0.000300 NO Maximum Displacement 0.155039 0.001800 NO RMS Displacement 0.037568 0.001200 NO Predicted change in Energy=-3.992530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.111371 0.556573 0.265196 2 6 0 1.951065 1.324725 0.194927 3 6 0 1.794955 -1.440887 -0.086215 4 6 0 3.032937 -0.833819 0.105347 5 1 0 4.074753 1.033364 0.435586 6 1 0 2.015969 2.408057 0.297733 7 1 0 1.738952 -2.519964 -0.223732 8 1 0 3.937805 -1.438654 0.142955 9 8 0 -2.360533 -0.210545 1.467695 10 16 0 -2.177205 -0.414435 0.024563 11 8 0 -1.651718 1.010775 -0.680013 12 6 0 0.609253 -0.677998 -0.117815 13 6 0 0.696695 0.718787 -0.008499 14 6 0 -0.670493 -1.429730 -0.187284 15 1 0 -0.691497 -2.227947 0.566972 16 1 0 -0.767520 -1.943569 -1.180410 17 6 0 -0.489180 1.639241 -0.132507 18 1 0 -0.759262 2.084021 0.849890 19 1 0 -0.302654 2.453485 -0.866474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393308 0.000000 3 C 2.417910 2.784245 0.000000 4 C 1.401746 2.416150 1.392058 0.000000 5 H 1.088332 2.157048 3.404654 2.163518 0.000000 6 H 2.151501 1.090133 3.874355 3.403086 2.479390 7 H 3.404066 3.873228 1.089245 2.150761 4.303115 8 H 2.163069 3.403836 2.155071 1.089049 2.493042 9 O 5.654751 4.750460 4.603962 5.597677 6.635169 10 S 5.382359 4.482891 4.104135 5.227617 6.430554 11 O 4.877165 3.720770 4.271159 5.095617 5.834170 12 C 2.816284 2.430877 1.410279 2.438918 3.904446 13 C 2.435546 1.407831 2.424130 2.807414 3.421615 14 C 4.295653 3.821736 2.467544 3.762464 5.382579 15 H 4.722968 4.443313 2.688599 4.003511 5.776725 16 H 4.835937 4.468109 2.831295 4.162714 5.909414 17 C 3.780781 2.482122 3.834919 4.310209 4.638890 18 H 4.201996 2.889876 4.452561 4.842407 4.964195 19 H 4.066266 2.734944 4.491648 4.782987 4.782655 6 7 8 9 10 6 H 0.000000 7 H 4.963270 0.000000 8 H 4.302859 2.477629 0.000000 9 O 5.232557 5.000012 6.552271 0.000000 10 S 5.061994 4.453222 6.201321 1.468948 0.000000 11 O 4.044788 4.916397 6.157902 2.570348 1.674451 12 C 3.416908 2.163395 3.424304 3.398821 2.802514 13 C 2.165155 3.409125 3.896445 3.519865 3.089430 14 C 4.709663 2.644876 4.620125 2.661128 1.829175 15 H 5.375443 2.572464 4.715211 2.768916 2.406317 16 H 5.373022 2.744061 4.913891 3.543095 2.403626 17 C 2.655552 4.719309 5.398844 3.079662 2.663021 18 H 2.848120 5.347001 5.913666 2.865447 2.988981 19 H 2.594890 5.414468 5.843731 4.096372 3.540176 11 12 13 14 15 11 O 0.000000 12 C 2.877501 0.000000 13 C 2.459925 1.403782 0.000000 14 C 2.676125 1.485826 2.552898 0.000000 15 H 3.600877 2.136171 3.307791 1.098406 0.000000 16 H 3.124156 2.150880 3.256599 1.122383 1.772003 17 C 1.430464 2.564443 1.506291 3.074810 3.935142 18 H 2.070975 3.230795 2.172673 3.664704 4.321771 19 H 1.983974 3.346379 2.178072 3.959287 4.911392 16 17 18 19 16 H 0.000000 17 C 3.743273 0.000000 18 H 4.510395 1.111700 0.000000 19 H 4.432689 1.111977 1.814083 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 3.080479 0.542888 0.280605 2 6 0 1.927349 1.321071 0.202963 3 6 0 1.760495 -1.434271 -0.160724 4 6 0 2.997114 -0.841817 0.079271 5 1 0 4.042286 1.007701 0.488794 6 1 0 1.996648 2.400561 0.338203 7 1 0 1.701006 -2.508588 -0.330303 8 1 0 3.896786 -1.453986 0.122477 9 8 0 -2.425130 -0.218487 1.322140 10 16 0 -2.206450 -0.382742 -0.121123 11 8 0 -1.653955 1.058023 -0.771303 12 6 0 0.580960 -0.662260 -0.200516 13 6 0 0.674657 0.730201 -0.049269 14 6 0 -0.701457 -1.402472 -0.323685 15 1 0 -0.746838 -2.221558 0.406749 16 1 0 -0.776505 -1.887266 -1.333183 17 6 0 -0.501676 1.662328 -0.176918 18 1 0 -0.793786 2.081045 0.810617 19 1 0 -0.291243 2.495666 -0.882439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1997856 0.7207258 0.6019930 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3695512606 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001392 0.001760 0.000439 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) = -0.770261540504E-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 -0.000561684 -0.000450014 -0.000459828 2 6 -0.000066922 -0.000713854 -0.000531555 3 6 0.000934758 -0.000356630 -0.001384152 4 6 0.000159767 0.000830637 0.000485454 5 1 -0.000112297 -0.000085138 -0.000033947 6 1 -0.000072856 -0.000231326 0.000091659 7 1 0.000231260 -0.000096351 0.001218779 8 1 -0.000038808 0.000206823 -0.000307354 9 8 0.001381666 -0.000837821 -0.003345626 10 16 -0.002299524 -0.002551588 0.003982692 11 8 0.003036548 0.002411097 -0.000281883 12 6 0.002039981 0.000694965 0.005376779 13 6 -0.000587986 0.001363295 -0.003132157 14 6 -0.005501627 0.002323749 -0.011475573 15 1 0.000648143 -0.003870180 0.003927205 16 1 0.000962995 0.002997010 0.005126048 17 6 -0.000192348 -0.000816810 0.000715684 18 1 -0.000236509 -0.000733678 -0.000476215 19 1 0.000275443 -0.000084188 0.000503992 ------------------------------------------------------------------- Cartesian Forces: Max 0.011475573 RMS 0.002463965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005991029 RMS 0.001119036 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.28D-03 DEPred=-3.99D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 1.4270D+00 1.2071D+00 Trust test= 1.07D+00 RLast= 4.02D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00832 0.01186 0.01508 0.01936 0.01995 Eigenvalues --- 0.02069 0.02086 0.02120 0.02132 0.02137 Eigenvalues --- 0.02192 0.04279 0.05636 0.06670 0.07155 Eigenvalues --- 0.07840 0.10789 0.11109 0.11993 0.12302 Eigenvalues --- 0.15806 0.15999 0.16000 0.16000 0.16035 Eigenvalues --- 0.20680 0.21730 0.21997 0.22663 0.24249 Eigenvalues --- 0.24804 0.28594 0.31098 0.31963 0.32449 Eigenvalues --- 0.32492 0.33962 0.34836 0.34951 0.34956 Eigenvalues --- 0.35013 0.35871 0.39716 0.40562 0.41081 Eigenvalues --- 0.42485 0.44330 0.45419 0.45927 0.46598 Eigenvalues --- 0.91537 RFO step: Lambda=-7.62242149D-04 EMin= 8.32159924D-03 Quartic linear search produced a step of 0.22440. Iteration 1 RMS(Cart)= 0.02850057 RMS(Int)= 0.00043443 Iteration 2 RMS(Cart)= 0.00047651 RMS(Int)= 0.00028818 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00028818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 -0.00074 0.00074 -0.00259 -0.00201 2.63096 R2 2.64892 -0.00106 0.00082 -0.00339 -0.00270 2.64622 R3 2.05665 -0.00014 0.00000 -0.00050 -0.00050 2.05615 R4 2.06005 -0.00023 0.00008 -0.00085 -0.00077 2.05929 R5 2.66041 -0.00091 0.00108 -0.00333 -0.00228 2.65813 R6 2.63061 -0.00001 0.00057 -0.00018 0.00042 2.63102 R7 2.05837 -0.00007 0.00041 -0.00049 -0.00008 2.05830 R8 2.66504 0.00121 -0.00132 0.00474 0.00358 2.66862 R9 2.05800 -0.00016 0.00007 -0.00060 -0.00053 2.05748 R10 2.77591 -0.00358 -0.00145 -0.00343 -0.00488 2.77103 R11 3.16425 0.00248 0.00306 0.00649 0.00951 3.17376 R12 3.45664 -0.00147 0.00369 -0.00626 -0.00247 3.45417 R13 2.70318 -0.00139 0.00075 -0.00523 -0.00444 2.69874 R14 2.65276 -0.00049 0.00020 -0.00105 -0.00077 2.65199 R15 2.80780 0.00275 -0.00662 0.01383 0.00723 2.81503 R16 2.84648 -0.00171 0.00280 -0.00878 -0.00606 2.84042 R17 2.07569 0.00550 0.00736 0.01598 0.02334 2.09903 R18 2.12100 -0.00599 -0.01064 -0.01480 -0.02544 2.09555 R19 2.10081 -0.00066 0.00058 -0.00281 -0.00223 2.09858 R20 2.10133 -0.00035 0.00001 -0.00133 -0.00132 2.10001 A1 2.08806 0.00021 0.00062 0.00035 0.00081 2.08886 A2 2.09848 -0.00008 -0.00019 -0.00002 -0.00014 2.09833 A3 2.09662 -0.00013 -0.00044 -0.00026 -0.00064 2.09599 A4 2.08695 -0.00013 0.00026 -0.00038 -0.00009 2.08686 A5 2.10830 0.00036 -0.00011 0.00119 0.00104 2.10934 A6 2.08794 -0.00022 -0.00015 -0.00081 -0.00095 2.08699 A7 2.08877 -0.00020 0.00123 -0.00296 -0.00193 2.08684 A8 2.11166 -0.00031 -0.00150 -0.00022 -0.00142 2.11024 A9 2.08271 0.00052 0.00028 0.00331 0.00339 2.08609 A10 2.09211 0.00001 -0.00017 0.00039 0.00026 2.09237 A11 2.09492 -0.00011 0.00002 -0.00095 -0.00096 2.09396 A12 2.09609 0.00011 0.00014 0.00064 0.00075 2.09684 A13 1.91178 0.00026 -0.00188 0.00043 -0.00146 1.91032 A14 1.86881 -0.00132 0.00715 -0.01011 -0.00304 1.86577 A15 1.73676 -0.00120 -0.00501 -0.00355 -0.00869 1.72807 A16 2.05776 0.00093 0.00320 0.00215 0.00515 2.06291 A17 2.07617 -0.00030 0.00306 -0.00261 -0.00023 2.07594 A18 2.03925 0.00118 -0.00022 0.00693 0.00536 2.04461 A19 2.16603 -0.00084 0.00150 -0.00298 -0.00341 2.16263 A20 2.08865 0.00004 -0.00213 0.00145 -0.00027 2.08838 A21 2.03795 -0.00027 0.00094 -0.00128 -0.00031 2.03764 A22 2.15625 0.00023 0.00114 0.00047 0.00091 2.15716 A23 2.00780 0.00099 0.00240 0.00542 0.00731 2.01511 A24 1.88397 -0.00019 0.00546 -0.00603 -0.00091 1.88306 A25 1.86020 0.00039 0.00784 0.00096 0.00866 1.86886 A26 1.93054 -0.00075 -0.02383 0.00500 -0.01871 1.91182 A27 1.92565 -0.00075 0.00648 -0.00578 0.00048 1.92612 A28 1.84757 0.00032 0.00399 -0.00015 0.00370 1.85127 A29 1.98544 0.00047 -0.00135 0.00115 -0.00070 1.98474 A30 1.89290 -0.00028 0.00108 -0.00337 -0.00204 1.89086 A31 1.77767 -0.00001 -0.00103 0.00295 0.00198 1.77965 A32 1.94228 -0.00003 0.00128 -0.00002 0.00136 1.94364 A33 1.94952 -0.00031 0.00053 -0.00252 -0.00187 1.94766 A34 1.90823 0.00015 -0.00069 0.00205 0.00133 1.90956 D1 -3.11846 -0.00016 0.00235 -0.01533 -0.01294 -3.13141 D2 0.02201 -0.00020 0.00069 -0.01304 -0.01235 0.00966 D3 0.01494 -0.00004 0.00185 -0.00567 -0.00380 0.01114 D4 -3.12777 -0.00007 0.00019 -0.00338 -0.00321 -3.13098 D5 -0.03008 0.00014 -0.00246 0.01133 0.00883 -0.02125 D6 3.12427 0.00002 -0.00168 0.00379 0.00208 3.12634 D7 3.11969 0.00002 -0.00196 0.00167 -0.00030 3.11939 D8 -0.00915 -0.00011 -0.00118 -0.00587 -0.00705 -0.01620 D9 0.02033 0.00017 0.00381 0.00453 0.00836 0.02869 D10 -3.09436 -0.00009 0.00613 -0.02088 -0.01466 -3.10901 D11 -3.12238 0.00014 0.00214 0.00682 0.00896 -3.11342 D12 0.04612 -0.00012 0.00447 -0.01859 -0.01406 0.03206 D13 3.12701 0.00028 0.00028 0.01344 0.01371 3.14073 D14 -0.02734 0.00040 -0.00051 0.02097 0.02046 -0.00688 D15 -0.00408 -0.00004 -0.00027 -0.00109 -0.00137 -0.00545 D16 3.12475 0.00008 -0.00105 0.00644 0.00538 3.13012 D17 0.04604 -0.00001 0.00478 -0.00753 -0.00264 0.04340 D18 -3.03504 -0.00082 -0.02897 -0.03076 -0.05972 -3.09476 D19 -3.08509 -0.00032 0.00423 -0.02197 -0.01768 -3.10277 D20 0.11702 -0.00113 -0.02952 -0.04520 -0.07477 0.04225 D21 0.93875 -0.00132 0.00393 -0.00716 -0.00316 0.93560 D22 -1.01680 0.00060 -0.00112 0.00552 0.00455 -1.01225 D23 -1.41670 0.00028 0.01635 0.00368 0.02020 -1.39650 D24 0.74810 -0.00016 -0.00905 0.00935 0.00013 0.74822 D25 2.72618 0.00031 0.00129 0.00684 0.00815 2.73432 D26 0.57234 -0.00035 0.01463 -0.00054 0.01414 0.58648 D27 2.73714 -0.00079 -0.01077 0.00512 -0.00594 2.73120 D28 -1.56797 -0.00032 -0.00042 0.00261 0.00208 -1.56589 D29 0.91037 0.00011 -0.00132 0.01939 0.01799 0.92836 D30 -1.26087 0.00003 -0.00286 0.02117 0.01827 -1.24260 D31 3.01072 -0.00003 -0.00202 0.01880 0.01665 3.02737 D32 -0.05365 -0.00005 -0.00648 0.00579 -0.00080 -0.05446 D33 3.05911 0.00022 -0.00898 0.03298 0.02385 3.08296 D34 3.02272 0.00090 0.02969 0.03119 0.06074 3.08346 D35 -0.14770 0.00117 0.02719 0.05838 0.08539 -0.06230 D36 2.98974 -0.00028 0.00648 -0.00694 -0.00064 2.98910 D37 0.84971 -0.00017 0.01719 -0.00693 0.00999 0.85971 D38 -1.18863 0.00035 0.02273 -0.00626 0.01638 -1.17225 D39 -0.08790 -0.00116 -0.02938 -0.03153 -0.06098 -0.14888 D40 -2.22793 -0.00105 -0.01867 -0.03152 -0.05035 -2.27827 D41 2.01691 -0.00053 -0.01313 -0.03085 -0.04396 1.97296 D42 2.86930 -0.00026 -0.01146 -0.02281 -0.03444 2.83486 D43 -1.26948 -0.00030 -0.01005 -0.02642 -0.03661 -1.30609 D44 0.86870 -0.00035 -0.00964 -0.02560 -0.03526 0.83344 D45 -0.24424 -0.00053 -0.00900 -0.04932 -0.05844 -0.30268 D46 1.90017 -0.00057 -0.00759 -0.05293 -0.06061 1.83956 D47 -2.24484 -0.00061 -0.00718 -0.05210 -0.05925 -2.30409 Item Value Threshold Converged? Maximum Force 0.005991 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.137362 0.001800 NO RMS Displacement 0.028483 0.001200 NO Predicted change in Energy=-5.455355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.115799 0.558931 0.236999 2 6 0 1.955730 1.325882 0.170921 3 6 0 1.794288 -1.443964 -0.053046 4 6 0 3.034685 -0.833383 0.111401 5 1 0 4.081297 1.037876 0.386376 6 1 0 2.022070 2.409989 0.259325 7 1 0 1.737252 -2.527250 -0.151043 8 1 0 3.940363 -1.436558 0.148098 9 8 0 -2.384936 -0.232419 1.441892 10 16 0 -2.189031 -0.415658 0.000269 11 8 0 -1.643419 1.021038 -0.677135 12 6 0 0.608092 -0.678542 -0.089064 13 6 0 0.699315 0.719576 -0.009088 14 6 0 -0.677325 -1.422102 -0.206893 15 1 0 -0.704826 -2.238155 0.546156 16 1 0 -0.748010 -1.915853 -1.197304 17 6 0 -0.486519 1.637593 -0.110615 18 1 0 -0.762516 2.053135 0.881557 19 1 0 -0.298618 2.471344 -0.820893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392244 0.000000 3 C 2.417046 2.783572 0.000000 4 C 1.400319 2.414563 1.392278 0.000000 5 H 1.088066 2.155785 3.403386 2.161624 0.000000 6 H 2.150153 1.089727 3.873296 3.400990 2.477751 7 H 3.402276 3.872727 1.089203 2.149743 4.300406 8 H 2.160969 3.401524 2.155493 1.088769 2.489873 9 O 5.686483 4.783832 4.600934 5.612812 6.673825 10 S 5.398805 4.499014 4.114254 5.241570 6.448167 11 O 4.868197 3.710256 4.275927 5.093656 5.822690 12 C 2.815361 2.429287 1.412172 2.439779 3.903242 13 C 2.434289 1.406623 2.425243 2.807161 3.419870 14 C 4.302247 3.824544 2.476493 3.771860 5.389615 15 H 4.745150 4.463376 2.689861 4.018251 5.802145 16 H 4.807370 4.437465 2.827594 4.146473 5.878331 17 C 3.776380 2.478105 3.834239 4.307423 4.633746 18 H 4.205880 2.902199 4.431752 4.831549 4.973780 19 H 4.053973 2.716221 4.505495 4.785530 4.764030 6 7 8 9 10 6 H 0.000000 7 H 4.962444 0.000000 8 H 4.299784 2.476447 0.000000 9 O 5.272807 4.979571 6.567591 0.000000 10 S 5.077870 4.460652 6.215590 1.466368 0.000000 11 O 4.030131 4.929103 6.156249 2.571240 1.679482 12 C 3.414636 2.167156 3.425619 3.391322 2.810869 13 C 2.163152 3.411648 3.895897 3.538960 3.103448 14 C 4.710522 2.656060 4.631335 2.655141 1.827868 15 H 5.396618 2.556053 4.730622 2.765519 2.412956 16 H 5.339291 2.764958 4.901089 3.532539 2.400273 17 C 2.650749 4.721515 5.395796 3.084025 2.669584 18 H 2.875489 5.319307 5.901948 2.858317 2.984384 19 H 2.560513 5.438695 5.846332 4.096737 3.547217 11 12 13 14 15 11 O 0.000000 12 C 2.881614 0.000000 13 C 2.454704 1.403372 0.000000 14 C 2.668969 1.489651 2.553635 0.000000 15 H 3.605515 2.135334 3.320856 1.110757 0.000000 16 H 3.114107 2.144329 3.232970 1.108919 1.773526 17 C 1.428112 2.561858 1.503085 3.067150 3.937059 18 H 2.066575 3.206669 2.169925 3.642698 4.304764 19 H 1.983065 3.358493 2.173382 3.959714 4.920692 16 17 18 19 16 H 0.000000 17 C 3.725084 0.000000 18 H 4.480484 1.110520 0.000000 19 H 4.426188 1.111279 1.813404 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 3.090491 0.536164 0.254323 2 6 0 1.939550 1.316748 0.188261 3 6 0 1.757328 -1.441916 -0.135531 4 6 0 2.999236 -0.850080 0.078558 5 1 0 4.056700 0.999777 0.442449 6 1 0 2.014006 2.396421 0.315808 7 1 0 1.692406 -2.520531 -0.272421 8 1 0 3.898093 -1.463383 0.115102 9 8 0 -2.444094 -0.240106 1.304017 10 16 0 -2.216297 -0.375433 -0.138214 11 8 0 -1.641513 1.078155 -0.752515 12 6 0 0.579552 -0.663631 -0.172214 13 6 0 0.682034 0.729886 -0.041597 14 6 0 -0.709701 -1.389509 -0.345385 15 1 0 -0.762465 -2.230763 0.378002 16 1 0 -0.761872 -1.848008 -1.353729 17 6 0 -0.492413 1.662926 -0.138418 18 1 0 -0.787592 2.046747 0.860985 19 1 0 -0.280133 2.518750 -0.814763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2113471 0.7184584 0.5989819 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3312224396 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003823 0.000611 0.001462 Ang= -0.47 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) = -0.776693353523E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 0.000339701 0.000214175 0.000408861 2 6 0.000322109 0.000321921 -0.000287404 3 6 -0.001028914 0.000306802 0.000460768 4 6 -0.000214136 -0.000431063 -0.000062415 5 1 0.000150339 0.000096248 -0.000224124 6 1 0.000079299 0.000154340 -0.000096543 7 1 -0.000067879 0.000180978 0.000456319 8 1 0.000017150 -0.000077821 -0.000113934 9 8 0.000638663 -0.000456642 -0.001184416 10 16 0.000528273 -0.000823483 0.001518739 11 8 0.000477618 0.000976222 -0.000955255 12 6 0.001549724 -0.000392628 -0.000186928 13 6 -0.000006698 -0.000603741 -0.000574862 14 6 -0.001580600 0.000396646 0.000080702 15 1 -0.000242461 -0.000281700 -0.000031464 16 1 0.000370227 0.000447643 0.000048361 17 6 -0.001194696 -0.000249043 0.000321267 18 1 -0.000027451 -0.000228038 0.000256954 19 1 -0.000110270 0.000449183 0.000165375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580600 RMS 0.000567568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383809 RMS 0.000363067 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -6.43D-04 DEPred=-5.46D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 2.0302D+00 6.6714D-01 Trust test= 1.18D+00 RLast= 2.22D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00797 0.00892 0.01494 0.01866 0.02049 Eigenvalues --- 0.02068 0.02089 0.02129 0.02133 0.02134 Eigenvalues --- 0.02315 0.04414 0.05674 0.06658 0.07175 Eigenvalues --- 0.07852 0.10950 0.11446 0.12044 0.12333 Eigenvalues --- 0.15748 0.16000 0.16000 0.16010 0.16032 Eigenvalues --- 0.20696 0.21845 0.22001 0.22695 0.24177 Eigenvalues --- 0.24831 0.29132 0.30935 0.32228 0.32463 Eigenvalues --- 0.32743 0.33804 0.34847 0.34952 0.34970 Eigenvalues --- 0.35029 0.35857 0.39741 0.40775 0.41167 Eigenvalues --- 0.42972 0.44411 0.45519 0.46116 0.46618 Eigenvalues --- 0.90937 RFO step: Lambda=-1.80115417D-04 EMin= 7.96545992D-03 Quartic linear search produced a step of 0.27165. Iteration 1 RMS(Cart)= 0.02337231 RMS(Int)= 0.00021305 Iteration 2 RMS(Cart)= 0.00027590 RMS(Int)= 0.00008602 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63096 0.00037 -0.00055 0.00150 0.00096 2.63192 R2 2.64622 0.00051 -0.00073 0.00187 0.00117 2.64739 R3 2.05615 0.00015 -0.00014 0.00056 0.00043 2.05658 R4 2.05929 0.00015 -0.00021 0.00063 0.00042 2.05971 R5 2.65813 0.00073 -0.00062 0.00256 0.00192 2.66006 R6 2.63102 -0.00004 0.00011 -0.00012 0.00001 2.63103 R7 2.05830 -0.00022 -0.00002 -0.00068 -0.00071 2.05759 R8 2.66862 -0.00118 0.00097 -0.00387 -0.00290 2.66571 R9 2.05748 0.00005 -0.00014 0.00026 0.00011 2.05759 R10 2.77103 -0.00131 -0.00132 -0.00114 -0.00246 2.76857 R11 3.17376 0.00071 0.00258 0.00200 0.00463 3.17839 R12 3.45417 -0.00138 -0.00067 -0.00436 -0.00495 3.44922 R13 2.69874 -0.00042 -0.00121 -0.00077 -0.00194 2.69680 R14 2.65199 0.00004 -0.00021 0.00040 0.00008 2.65207 R15 2.81503 0.00034 0.00196 -0.00058 0.00136 2.81640 R16 2.84042 0.00088 -0.00165 0.00462 0.00290 2.84332 R17 2.09903 0.00019 0.00634 -0.00056 0.00578 2.10481 R18 2.09555 -0.00027 -0.00691 0.00062 -0.00629 2.08926 R19 2.09858 0.00015 -0.00061 0.00095 0.00034 2.09892 R20 2.10001 0.00021 -0.00036 0.00095 0.00059 2.10060 A1 2.08886 -0.00022 0.00022 -0.00060 -0.00041 2.08845 A2 2.09833 0.00010 -0.00004 0.00019 0.00016 2.09849 A3 2.09599 0.00013 -0.00017 0.00042 0.00025 2.09624 A4 2.08686 0.00004 -0.00003 -0.00019 -0.00017 2.08668 A5 2.10934 -0.00020 0.00028 -0.00059 -0.00039 2.10895 A6 2.08699 0.00016 -0.00026 0.00078 0.00056 2.08755 A7 2.08684 -0.00003 -0.00052 0.00051 0.00000 2.08684 A8 2.11024 0.00015 -0.00039 0.00030 -0.00013 2.11011 A9 2.08609 -0.00012 0.00092 -0.00080 0.00014 2.08623 A10 2.09237 0.00007 0.00007 0.00039 0.00045 2.09281 A11 2.09396 0.00004 -0.00026 0.00044 0.00018 2.09414 A12 2.09684 -0.00010 0.00020 -0.00082 -0.00061 2.09623 A13 1.91032 0.00023 -0.00040 0.00146 0.00105 1.91137 A14 1.86577 -0.00093 -0.00083 -0.00306 -0.00391 1.86186 A15 1.72807 0.00052 -0.00236 0.00254 0.00013 1.72820 A16 2.06291 -0.00043 0.00140 -0.00603 -0.00468 2.05823 A17 2.07594 0.00038 -0.00006 0.00209 0.00194 2.07788 A18 2.04461 -0.00025 0.00146 -0.00166 -0.00015 2.04446 A19 2.16263 -0.00013 -0.00093 -0.00043 -0.00183 2.16079 A20 2.08838 -0.00017 -0.00007 -0.00067 -0.00069 2.08768 A21 2.03764 0.00030 -0.00008 0.00207 0.00219 2.03984 A22 2.15716 -0.00014 0.00025 -0.00138 -0.00153 2.15563 A23 2.01511 0.00012 0.00199 0.00025 0.00203 2.01714 A24 1.88306 -0.00030 -0.00025 -0.00172 -0.00193 1.88113 A25 1.86886 0.00029 0.00235 0.00313 0.00556 1.87442 A26 1.91182 0.00025 -0.00508 0.00298 -0.00204 1.90978 A27 1.92612 -0.00043 0.00013 -0.00519 -0.00504 1.92108 A28 1.85127 0.00007 0.00100 0.00063 0.00160 1.85287 A29 1.98474 0.00016 -0.00019 -0.00062 -0.00113 1.98361 A30 1.89086 0.00017 -0.00055 -0.00020 -0.00063 1.89024 A31 1.77965 -0.00026 0.00054 0.00081 0.00141 1.78106 A32 1.94364 -0.00036 0.00037 -0.00274 -0.00233 1.94130 A33 1.94766 0.00035 -0.00051 0.00395 0.00354 1.95119 A34 1.90956 -0.00005 0.00036 -0.00097 -0.00063 1.90893 D1 -3.13141 -0.00010 -0.00352 -0.00401 -0.00750 -3.13891 D2 0.00966 -0.00012 -0.00335 -0.00364 -0.00698 0.00268 D3 0.01114 -0.00011 -0.00103 -0.00615 -0.00718 0.00396 D4 -3.13098 -0.00013 -0.00087 -0.00578 -0.00665 -3.13763 D5 -0.02125 0.00010 0.00240 0.00543 0.00782 -0.01343 D6 3.12634 0.00006 0.00056 0.00255 0.00310 3.12944 D7 3.11939 0.00012 -0.00008 0.00757 0.00749 3.12688 D8 -0.01620 0.00008 -0.00192 0.00468 0.00277 -0.01343 D9 0.02869 -0.00011 0.00227 -0.00941 -0.00712 0.02157 D10 -3.10901 -0.00028 -0.00398 -0.01606 -0.02003 -3.12904 D11 -3.11342 -0.00012 0.00243 -0.00905 -0.00660 -3.12002 D12 0.03206 -0.00030 -0.00382 -0.01570 -0.01951 0.01255 D13 3.14073 0.00012 0.00373 0.00243 0.00613 -3.13633 D14 -0.00688 0.00017 0.00556 0.00532 0.01087 0.00399 D15 -0.00545 0.00012 -0.00037 0.00577 0.00538 -0.00007 D16 3.13012 0.00016 0.00146 0.00867 0.01012 3.14024 D17 0.04340 -0.00031 -0.00072 -0.01854 -0.01925 0.02416 D18 -3.09476 -0.00018 -0.01622 -0.01686 -0.03311 -3.12787 D19 -3.10277 -0.00032 -0.00480 -0.01520 -0.01999 -3.12277 D20 0.04225 -0.00019 -0.02031 -0.01351 -0.03386 0.00839 D21 0.93560 -0.00054 -0.00086 -0.00383 -0.00467 0.93093 D22 -1.01225 0.00018 0.00124 -0.00202 -0.00073 -1.01299 D23 -1.39650 -0.00012 0.00549 0.00231 0.00781 -1.38868 D24 0.74822 0.00006 0.00003 0.00504 0.00505 0.75327 D25 2.73432 0.00014 0.00221 0.00647 0.00869 2.74301 D26 0.58648 0.00006 0.00384 0.00398 0.00782 0.59430 D27 2.73120 0.00024 -0.00161 0.00671 0.00506 2.73626 D28 -1.56589 0.00031 0.00057 0.00814 0.00869 -1.55719 D29 0.92836 -0.00023 0.00489 0.01118 0.01597 0.94433 D30 -1.24260 0.00000 0.00496 0.01533 0.02026 -1.22234 D31 3.02737 0.00011 0.00452 0.01612 0.02056 3.04792 D32 -0.05446 0.00030 -0.00022 0.02015 0.01992 -0.03454 D33 3.08296 0.00049 0.00648 0.02729 0.03374 3.11670 D34 3.08346 0.00016 0.01650 0.01835 0.03477 3.11823 D35 -0.06230 0.00035 0.02320 0.02549 0.04860 -0.01371 D36 2.98910 -0.00033 -0.00017 -0.01541 -0.01563 2.97346 D37 0.85971 -0.00022 0.00271 -0.01565 -0.01294 0.84677 D38 -1.17225 -0.00020 0.00445 -0.01516 -0.01077 -1.18302 D39 -0.14888 -0.00020 -0.01657 -0.01364 -0.03023 -0.17911 D40 -2.27827 -0.00008 -0.01368 -0.01388 -0.02753 -2.30581 D41 1.97296 -0.00006 -0.01194 -0.01339 -0.02536 1.94759 D42 2.83486 -0.00028 -0.00936 -0.01832 -0.02772 2.80714 D43 -1.30609 -0.00022 -0.00995 -0.02117 -0.03118 -1.33727 D44 0.83344 -0.00029 -0.00958 -0.02158 -0.03114 0.80230 D45 -0.30268 -0.00046 -0.01588 -0.02526 -0.04118 -0.34386 D46 1.83956 -0.00040 -0.01646 -0.02811 -0.04465 1.79491 D47 -2.30409 -0.00047 -0.01610 -0.02852 -0.04461 -2.34870 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.108057 0.001800 NO RMS Displacement 0.023382 0.001200 NO Predicted change in Energy=-1.215813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.120053 0.559477 0.218314 2 6 0 1.960885 1.328411 0.148805 3 6 0 1.790502 -1.445352 -0.024977 4 6 0 3.033382 -0.835497 0.122608 5 1 0 4.088599 1.038654 0.347502 6 1 0 2.030489 2.413743 0.220927 7 1 0 1.729170 -2.530269 -0.093862 8 1 0 3.937292 -1.441061 0.164897 9 8 0 -2.388653 -0.249132 1.427585 10 16 0 -2.189381 -0.416327 -0.014202 11 8 0 -1.641540 1.029171 -0.676999 12 6 0 0.608632 -0.677213 -0.080094 13 6 0 0.701170 0.721555 -0.013356 14 6 0 -0.677238 -1.417338 -0.221385 15 1 0 -0.712230 -2.244587 0.523614 16 1 0 -0.731815 -1.896597 -1.216200 17 6 0 -0.489723 1.637593 -0.094153 18 1 0 -0.769107 2.023458 0.909196 19 1 0 -0.306798 2.492792 -0.780307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392754 0.000000 3 C 2.417899 2.784420 0.000000 4 C 1.400937 2.415251 1.392284 0.000000 5 H 1.088293 2.156526 3.404449 2.162523 0.000000 6 H 2.150688 1.089949 3.874361 3.401914 2.478448 7 H 3.402725 3.873241 1.088830 2.149437 4.301037 8 H 2.161686 3.402414 2.155175 1.088830 2.491029 9 O 5.697545 4.800250 4.583254 5.607606 6.691768 10 S 5.403365 4.505041 4.110776 5.241343 6.454520 11 O 4.867747 3.707959 4.281041 5.096199 5.821012 12 C 2.815259 2.429715 1.410635 2.438350 3.903486 13 C 2.435351 1.407641 2.425339 2.807509 3.421322 14 C 4.303551 3.825686 2.475702 3.771680 5.391542 15 H 4.758400 4.477984 2.683914 4.021933 5.818818 16 H 4.788216 4.417528 2.825724 4.134615 5.856385 17 C 3.780271 2.481955 3.835200 4.309922 4.638407 18 H 4.212614 2.917899 4.411000 4.821956 4.988250 19 H 4.059342 2.713193 4.525282 4.800996 4.765079 6 7 8 9 10 6 H 0.000000 7 H 4.963178 0.000000 8 H 4.300994 2.475709 0.000000 9 O 5.298654 4.947206 6.559928 0.000000 10 S 5.086441 4.453105 6.214361 1.465064 0.000000 11 O 4.025805 4.936734 6.159075 2.573229 1.681931 12 C 3.415596 2.165550 3.423954 3.382317 2.810922 13 C 2.164596 3.411396 3.896302 3.544792 3.106455 14 C 4.712176 2.654369 4.630731 2.648159 1.825247 15 H 5.414255 2.534427 4.732059 2.758514 2.411174 16 H 5.317395 2.778062 4.890348 3.528293 2.400104 17 C 2.655777 4.721711 5.398489 3.079180 2.667173 18 H 2.909256 5.289985 5.891270 2.838366 2.970251 19 H 2.543940 5.463288 5.863524 4.089872 3.548804 11 12 13 14 15 11 O 0.000000 12 C 2.886402 0.000000 13 C 2.454249 1.403414 0.000000 14 C 2.668870 1.490372 2.553067 0.000000 15 H 3.608681 2.136773 3.329269 1.113817 0.000000 16 H 3.111021 2.138792 3.217918 1.105588 1.774383 17 C 1.427084 2.562208 1.504619 3.063324 3.937317 18 H 2.065372 3.189120 2.169739 3.622945 4.285804 19 H 1.983531 3.373017 2.177497 3.967208 4.930248 16 17 18 19 16 H 0.000000 17 C 3.715925 0.000000 18 H 4.459320 1.110701 0.000000 19 H 4.431408 1.111591 1.813401 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 3.096209 0.532262 0.236721 2 6 0 1.947116 1.316767 0.174267 3 6 0 1.750815 -1.445469 -0.116444 4 6 0 2.996683 -0.856565 0.082198 5 1 0 4.066820 0.994533 0.405841 6 1 0 2.026772 2.397386 0.292198 7 1 0 1.679362 -2.525902 -0.230950 8 1 0 3.892930 -1.473780 0.118755 9 8 0 -2.445657 -0.260999 1.295247 10 16 0 -2.217121 -0.371692 -0.147643 11 8 0 -1.639648 1.093130 -0.739008 12 6 0 0.578707 -0.662082 -0.165034 13 6 0 0.684765 0.731646 -0.039169 14 6 0 -0.711671 -1.380898 -0.363627 15 1 0 -0.771592 -2.237312 0.345988 16 1 0 -0.749898 -1.818621 -1.378153 17 6 0 -0.494224 1.663949 -0.107549 18 1 0 -0.791045 2.011884 0.904624 19 1 0 -0.287383 2.544180 -0.754113 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2142214 0.7186841 0.5981800 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3431400231 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003289 0.000015 0.000522 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) = -0.778312883311E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 -0.000135754 -0.000177564 0.000236227 2 6 -0.000374786 -0.000246851 -0.000226750 3 6 -0.000079750 0.000017186 0.000421926 4 6 0.000110140 0.000252009 -0.000111290 5 1 -0.000028831 -0.000010557 -0.000158160 6 1 -0.000008459 -0.000054857 -0.000133737 7 1 0.000032384 -0.000056695 0.000115752 8 1 0.000002747 -0.000007045 0.000113765 9 8 0.000213303 0.000031885 0.000108014 10 16 0.000342935 -0.000403854 0.000035776 11 8 -0.000040942 0.000142164 -0.000817890 12 6 0.000205086 0.000495425 -0.000790736 13 6 0.000394198 0.000443192 0.000058023 14 6 -0.000431362 -0.000428114 0.002776086 15 1 -0.000328733 0.000538552 -0.000990352 16 1 -0.000035747 -0.000322414 -0.001352630 17 6 -0.000025654 -0.000210520 0.000102418 18 1 0.000235160 -0.000102221 0.000308078 19 1 -0.000045934 0.000100279 0.000305478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776086 RMS 0.000508164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358632 RMS 0.000245226 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.62D-04 DEPred=-1.22D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.0302D+00 4.5087D-01 Trust test= 1.33D+00 RLast= 1.50D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00499 0.00851 0.01494 0.01847 0.02052 Eigenvalues --- 0.02071 0.02088 0.02130 0.02133 0.02164 Eigenvalues --- 0.02354 0.04547 0.05732 0.06661 0.07194 Eigenvalues --- 0.07866 0.10928 0.11441 0.12023 0.12318 Eigenvalues --- 0.15694 0.16000 0.16000 0.16012 0.16033 Eigenvalues --- 0.20566 0.21968 0.22009 0.22715 0.24188 Eigenvalues --- 0.24825 0.28698 0.32146 0.32433 0.32616 Eigenvalues --- 0.33670 0.34846 0.34950 0.34966 0.35026 Eigenvalues --- 0.35570 0.36564 0.39905 0.40654 0.41135 Eigenvalues --- 0.43680 0.44429 0.45601 0.46507 0.46794 Eigenvalues --- 0.91531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.74212506D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52367 -0.52367 Iteration 1 RMS(Cart)= 0.01996975 RMS(Int)= 0.00016130 Iteration 2 RMS(Cart)= 0.00020267 RMS(Int)= 0.00006330 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63192 -0.00011 0.00050 -0.00074 -0.00021 2.63171 R2 2.64739 -0.00026 0.00061 -0.00124 -0.00059 2.64680 R3 2.05658 -0.00005 0.00022 -0.00037 -0.00014 2.05643 R4 2.05971 -0.00006 0.00022 -0.00044 -0.00022 2.05948 R5 2.66006 -0.00056 0.00101 -0.00255 -0.00156 2.65849 R6 2.63103 0.00003 0.00001 0.00030 0.00032 2.63136 R7 2.05759 0.00005 -0.00037 0.00042 0.00005 2.05764 R8 2.66571 0.00004 -0.00152 0.00127 -0.00028 2.66544 R9 2.05759 0.00001 0.00006 -0.00003 0.00003 2.05762 R10 2.76857 0.00008 -0.00129 0.00044 -0.00085 2.76772 R11 3.17839 0.00024 0.00242 0.00080 0.00327 3.18166 R12 3.44922 -0.00057 -0.00259 -0.00100 -0.00353 3.44569 R13 2.69680 0.00020 -0.00102 0.00078 -0.00022 2.69658 R14 2.65207 0.00000 0.00004 -0.00006 -0.00014 2.65193 R15 2.81640 0.00044 0.00071 0.00145 0.00215 2.81854 R16 2.84332 -0.00027 0.00152 -0.00245 -0.00100 2.84232 R17 2.10481 -0.00105 0.00303 -0.00345 -0.00042 2.10439 R18 2.08926 0.00136 -0.00330 0.00476 0.00146 2.09072 R19 2.09892 0.00018 0.00018 0.00059 0.00077 2.09969 R20 2.10060 -0.00012 0.00031 -0.00081 -0.00050 2.10010 A1 2.08845 0.00005 -0.00021 0.00045 0.00023 2.08868 A2 2.09849 -0.00002 0.00008 -0.00020 -0.00011 2.09838 A3 2.09624 -0.00002 0.00013 -0.00026 -0.00012 2.09612 A4 2.08668 -0.00002 -0.00009 0.00015 0.00010 2.08678 A5 2.10895 0.00008 -0.00020 0.00034 0.00005 2.10901 A6 2.08755 -0.00006 0.00029 -0.00048 -0.00015 2.08740 A7 2.08684 -0.00003 0.00000 -0.00047 -0.00043 2.08641 A8 2.11011 -0.00004 -0.00007 -0.00027 -0.00044 2.10967 A9 2.08623 0.00007 0.00007 0.00074 0.00086 2.08709 A10 2.09281 -0.00005 0.00023 -0.00025 -0.00004 2.09278 A11 2.09414 0.00002 0.00009 -0.00013 -0.00003 2.09411 A12 2.09623 0.00003 -0.00032 0.00038 0.00007 2.09630 A13 1.91137 0.00000 0.00055 -0.00204 -0.00150 1.90988 A14 1.86186 -0.00032 -0.00205 -0.00148 -0.00354 1.85832 A15 1.72820 0.00034 0.00007 -0.00046 -0.00041 1.72779 A16 2.05823 -0.00030 -0.00245 -0.00381 -0.00632 2.05190 A17 2.07788 -0.00009 0.00101 -0.00064 0.00033 2.07821 A18 2.04446 0.00001 -0.00008 0.00078 0.00090 2.04536 A19 2.16079 0.00008 -0.00096 -0.00012 -0.00130 2.15949 A20 2.08768 0.00006 -0.00036 0.00064 0.00026 2.08794 A21 2.03984 -0.00008 0.00115 -0.00011 0.00125 2.04108 A22 2.15563 0.00002 -0.00080 -0.00054 -0.00162 2.15401 A23 2.01714 -0.00022 0.00106 -0.00100 -0.00010 2.01705 A24 1.88113 -0.00013 -0.00101 0.00080 -0.00019 1.88094 A25 1.87442 0.00003 0.00291 -0.00163 0.00134 1.87575 A26 1.90978 0.00045 -0.00107 0.00553 0.00451 1.91429 A27 1.92108 -0.00007 -0.00264 -0.00304 -0.00565 1.91543 A28 1.85287 -0.00006 0.00084 -0.00070 0.00013 1.85299 A29 1.98361 0.00007 -0.00059 -0.00110 -0.00195 1.98166 A30 1.89024 0.00032 -0.00033 0.00268 0.00244 1.89268 A31 1.78106 -0.00008 0.00074 0.00207 0.00287 1.78393 A32 1.94130 -0.00040 -0.00122 -0.00350 -0.00469 1.93662 A33 1.95119 0.00013 0.00185 0.00101 0.00294 1.95414 A34 1.90893 -0.00001 -0.00033 -0.00062 -0.00097 1.90796 D1 -3.13891 -0.00003 -0.00393 -0.00065 -0.00457 3.13971 D2 0.00268 -0.00002 -0.00366 0.00053 -0.00312 -0.00044 D3 0.00396 -0.00004 -0.00376 -0.00122 -0.00498 -0.00102 D4 -3.13763 -0.00003 -0.00348 -0.00004 -0.00353 -3.14116 D5 -0.01343 0.00007 0.00410 0.00350 0.00760 -0.00584 D6 3.12944 0.00010 0.00162 0.00519 0.00681 3.13625 D7 3.12688 0.00008 0.00392 0.00408 0.00801 3.13489 D8 -0.01343 0.00011 0.00145 0.00577 0.00722 -0.00621 D9 0.02157 -0.00012 -0.00373 -0.00696 -0.01068 0.01090 D10 -3.12904 -0.00020 -0.01049 -0.00968 -0.02017 3.13397 D11 -3.12002 -0.00011 -0.00345 -0.00578 -0.00923 -3.12925 D12 0.01255 -0.00019 -0.01022 -0.00850 -0.01872 -0.00617 D13 -3.13633 0.00004 0.00321 0.00015 0.00336 -3.13297 D14 0.00399 0.00001 0.00569 -0.00155 0.00414 0.00813 D15 -0.00007 0.00002 0.00282 -0.00110 0.00172 0.00165 D16 3.14024 0.00000 0.00530 -0.00279 0.00251 -3.14044 D17 0.02416 -0.00016 -0.01008 -0.00534 -0.01541 0.00875 D18 -3.12787 0.00003 -0.01734 -0.00386 -0.02120 3.13411 D19 -3.12277 -0.00018 -0.01047 -0.00658 -0.01705 -3.13982 D20 0.00839 0.00002 -0.01773 -0.00511 -0.02284 -0.01446 D21 0.93093 -0.00016 -0.00244 -0.00724 -0.00967 0.92126 D22 -1.01299 0.00004 -0.00038 -0.00477 -0.00512 -1.01810 D23 -1.38868 -0.00007 0.00409 0.00565 0.00975 -1.37894 D24 0.75327 0.00026 0.00265 0.01280 0.01543 0.76870 D25 2.74301 0.00014 0.00455 0.01158 0.01614 2.75915 D26 0.59430 -0.00004 0.00410 0.00280 0.00689 0.60119 D27 2.73626 0.00029 0.00265 0.00995 0.01257 2.74882 D28 -1.55719 0.00018 0.00455 0.00873 0.01328 -1.54391 D29 0.94433 -0.00003 0.00836 0.00966 0.01796 0.96229 D30 -1.22234 0.00020 0.01061 0.01295 0.02355 -1.19879 D31 3.04792 0.00012 0.01076 0.01163 0.02233 3.07025 D32 -0.03454 0.00021 0.01043 0.00926 0.01968 -0.01487 D33 3.11670 0.00030 0.01767 0.01216 0.02980 -3.13669 D34 3.11823 0.00000 0.01821 0.00767 0.02586 -3.13909 D35 -0.01371 0.00009 0.02545 0.01057 0.03598 0.02227 D36 2.97346 -0.00013 -0.00819 -0.00682 -0.01504 2.95842 D37 0.84677 -0.00015 -0.00677 -0.01148 -0.01826 0.82851 D38 -1.18302 -0.00030 -0.00564 -0.01211 -0.01778 -1.20080 D39 -0.17911 0.00008 -0.01583 -0.00527 -0.02112 -0.20023 D40 -2.30581 0.00006 -0.01442 -0.00994 -0.02434 -2.33015 D41 1.94759 -0.00009 -0.01328 -0.01057 -0.02386 1.92373 D42 2.80714 -0.00018 -0.01451 -0.01013 -0.02467 2.78247 D43 -1.33727 -0.00001 -0.01633 -0.01010 -0.02647 -1.36375 D44 0.80230 -0.00022 -0.01631 -0.01271 -0.02901 0.77330 D45 -0.34386 -0.00027 -0.02157 -0.01295 -0.03454 -0.37840 D46 1.79491 -0.00009 -0.02338 -0.01293 -0.03635 1.75857 D47 -2.34870 -0.00030 -0.02336 -0.01554 -0.03888 -2.38758 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.085088 0.001800 NO RMS Displacement 0.019979 0.001200 NO Predicted change in Energy=-5.654156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.121243 0.560275 0.203554 2 6 0 1.962804 1.329531 0.127967 3 6 0 1.788317 -1.446218 -0.003352 4 6 0 3.032294 -0.835785 0.133833 5 1 0 4.091236 1.040326 0.317048 6 1 0 2.033908 2.415587 0.184185 7 1 0 1.725328 -2.532301 -0.048835 8 1 0 3.935238 -1.441928 0.187393 9 8 0 -2.384274 -0.255132 1.419708 10 16 0 -2.189013 -0.415713 -0.022920 11 8 0 -1.638713 1.034202 -0.678384 12 6 0 0.608465 -0.676681 -0.075732 13 6 0 0.702221 0.722345 -0.018254 14 6 0 -0.678129 -1.414791 -0.232163 15 1 0 -0.720952 -2.253087 0.499630 16 1 0 -0.723148 -1.879017 -1.235410 17 6 0 -0.491147 1.635743 -0.080492 18 1 0 -0.770359 1.994528 0.933350 19 1 0 -0.311628 2.509596 -0.743213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392641 0.000000 3 C 2.417750 2.784327 0.000000 4 C 1.400627 2.415044 1.392453 0.000000 5 H 1.088218 2.156297 3.404261 2.162110 0.000000 6 H 2.150548 1.089831 3.874148 3.401577 2.478225 7 H 3.402396 3.873164 1.088858 2.149347 4.300588 8 H 2.161403 3.402207 2.155381 1.088846 2.490528 9 O 5.696896 4.803836 4.566651 5.597306 6.695245 10 S 5.403949 4.506244 4.108708 5.240523 6.455786 11 O 4.864114 3.702479 4.284004 5.096553 5.815776 12 C 2.814625 2.429118 1.410489 2.438069 3.902831 13 C 2.434570 1.406814 2.425386 2.807159 3.420375 14 C 4.304179 3.825641 2.477236 3.773120 5.392224 15 H 4.771281 4.491751 2.683367 4.028573 5.834129 16 H 4.774945 4.400899 2.830678 4.131162 5.840461 17 C 3.779771 2.481752 3.834109 4.309178 4.637973 18 H 4.211205 2.925926 4.388960 4.807293 4.992539 19 H 4.059658 2.706390 4.539342 4.810675 4.761105 6 7 8 9 10 6 H 0.000000 7 H 4.962974 0.000000 8 H 4.300638 2.475564 0.000000 9 O 5.308444 4.922493 6.547008 0.000000 10 S 5.088439 4.450020 6.213196 1.464612 0.000000 11 O 4.017511 4.942979 6.160334 2.572981 1.683662 12 C 3.414903 2.165971 3.423778 3.372021 2.810121 13 C 2.163663 3.411804 3.895994 3.542548 3.107159 14 C 4.711718 2.656885 4.632485 2.642805 1.823379 15 H 5.430034 2.522510 4.736620 2.757718 2.409192 16 H 5.297190 2.798173 4.890396 3.527888 2.400031 17 C 2.655957 4.720842 5.397842 3.067562 2.663558 18 H 2.932993 5.261684 5.874379 2.811092 2.955723 19 H 2.523973 5.481977 5.875069 4.076494 3.549765 11 12 13 14 15 11 O 0.000000 12 C 2.887926 0.000000 13 C 2.452141 1.403342 0.000000 14 C 2.668221 1.491510 2.553131 0.000000 15 H 3.610577 2.140898 3.338686 1.113595 0.000000 16 H 3.104091 2.136272 3.206280 1.106361 1.774907 17 C 1.426967 2.560561 1.504093 3.060021 3.938572 18 H 2.067354 3.170924 2.166216 3.604218 4.269987 19 H 1.985484 3.382966 2.178926 3.974457 4.939165 16 17 18 19 16 H 0.000000 17 C 3.706912 0.000000 18 H 4.439606 1.111109 0.000000 19 H 4.435260 1.111325 1.812896 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 3.097653 0.530822 0.223093 2 6 0 1.949729 1.316754 0.159621 3 6 0 1.746739 -1.447857 -0.101526 4 6 0 2.994444 -0.859455 0.088056 5 1 0 4.070467 0.993394 0.377621 6 1 0 2.031885 2.398198 0.266686 7 1 0 1.672475 -2.529913 -0.197709 8 1 0 3.889229 -1.478346 0.131882 9 8 0 -2.440379 -0.271836 1.291069 10 16 0 -2.217515 -0.369201 -0.153209 11 8 0 -1.637664 1.102140 -0.730829 12 6 0 0.577345 -0.661529 -0.162208 13 6 0 0.685643 0.732208 -0.039169 14 6 0 -0.714009 -1.376076 -0.377680 15 1 0 -0.781199 -2.246108 0.314146 16 1 0 -0.743750 -1.793750 -1.401740 17 6 0 -0.495852 1.661942 -0.083434 18 1 0 -0.791657 1.977758 0.939954 19 1 0 -0.293014 2.562697 -0.701933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2166419 0.7196332 0.5984064 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4333321234 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002000 -0.000142 0.000275 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779031746001E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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 0.000192065 -0.000179506 0.000075083 2 6 -0.000120817 0.000111512 0.000039241 3 6 -0.000203090 0.000019581 0.000318020 4 6 0.000117373 0.000103783 -0.000069993 5 1 0.000018104 0.000017761 -0.000049761 6 1 0.000051094 0.000044001 -0.000092009 7 1 -0.000008360 -0.000008289 -0.000138179 8 1 -0.000015543 -0.000024806 0.000127841 9 8 -0.000220077 0.000303522 0.000769253 10 16 0.000228167 -0.000152370 -0.000451636 11 8 -0.000165434 0.000022105 -0.000549639 12 6 -0.000259833 -0.000284233 -0.000627207 13 6 0.000256345 0.000141108 0.000094208 14 6 0.000563170 -0.000609466 0.002294942 15 1 -0.000091485 0.000650810 -0.000955730 16 1 -0.000134685 -0.000335238 -0.001132878 17 6 -0.000052011 0.000191808 -0.000039825 18 1 0.000037734 0.000012665 0.000212200 19 1 -0.000192717 -0.000024749 0.000176068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294942 RMS 0.000442816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173436 RMS 0.000215200 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.19D-05 DEPred=-5.65D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.0302D+00 3.9519D-01 Trust test= 1.27D+00 RLast= 1.32D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00391 0.00866 0.01492 0.01871 0.02055 Eigenvalues --- 0.02070 0.02091 0.02129 0.02132 0.02181 Eigenvalues --- 0.02289 0.04438 0.05712 0.06668 0.07181 Eigenvalues --- 0.07874 0.11037 0.11345 0.11980 0.12270 Eigenvalues --- 0.15765 0.16000 0.16001 0.16021 0.16042 Eigenvalues --- 0.20456 0.21708 0.22004 0.22693 0.24202 Eigenvalues --- 0.24831 0.28566 0.32300 0.32408 0.32729 Eigenvalues --- 0.33327 0.34831 0.34907 0.34953 0.34994 Eigenvalues --- 0.35048 0.36027 0.39810 0.40920 0.41335 Eigenvalues --- 0.43871 0.44348 0.45710 0.46604 0.47719 Eigenvalues --- 0.92994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-9.42242693D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49727 -0.63856 0.14129 Iteration 1 RMS(Cart)= 0.00905746 RMS(Int)= 0.00003633 Iteration 2 RMS(Cart)= 0.00004424 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63171 0.00024 -0.00024 0.00099 0.00074 2.63246 R2 2.64680 -0.00003 -0.00046 0.00033 -0.00012 2.64668 R3 2.05643 0.00002 -0.00013 0.00021 0.00007 2.05651 R4 2.05948 0.00004 -0.00017 0.00032 0.00015 2.05963 R5 2.65849 0.00012 -0.00105 0.00127 0.00022 2.65871 R6 2.63136 0.00013 0.00016 0.00027 0.00043 2.63178 R7 2.05764 0.00001 0.00013 -0.00013 0.00000 2.05764 R8 2.66544 -0.00010 0.00027 -0.00090 -0.00063 2.66481 R9 2.05762 0.00001 0.00000 0.00003 0.00003 2.05765 R10 2.76772 0.00082 -0.00008 0.00075 0.00067 2.76839 R11 3.18166 0.00010 0.00097 0.00037 0.00134 3.18300 R12 3.44569 0.00017 -0.00106 0.00018 -0.00087 3.44481 R13 2.69658 0.00020 0.00016 0.00016 0.00032 2.69690 R14 2.65193 0.00035 -0.00008 0.00103 0.00094 2.65288 R15 2.81854 -0.00020 0.00088 -0.00089 -0.00001 2.81854 R16 2.84232 0.00033 -0.00090 0.00223 0.00132 2.84364 R17 2.10439 -0.00111 -0.00103 -0.00273 -0.00375 2.10064 R18 2.09072 0.00117 0.00162 0.00225 0.00386 2.09458 R19 2.09969 0.00019 0.00034 0.00055 0.00088 2.10057 R20 2.10010 -0.00016 -0.00033 -0.00040 -0.00073 2.09937 A1 2.08868 -0.00001 0.00017 -0.00017 -0.00001 2.08867 A2 2.09838 -0.00001 -0.00008 0.00001 -0.00006 2.09832 A3 2.09612 0.00001 -0.00009 0.00016 0.00007 2.09619 A4 2.08678 -0.00003 0.00007 -0.00034 -0.00027 2.08651 A5 2.10901 -0.00002 0.00008 -0.00024 -0.00017 2.10884 A6 2.08740 0.00005 -0.00015 0.00059 0.00044 2.08784 A7 2.08641 -0.00001 -0.00021 0.00017 -0.00004 2.08637 A8 2.10967 0.00007 -0.00020 0.00030 0.00009 2.10976 A9 2.08709 -0.00006 0.00041 -0.00046 -0.00005 2.08704 A10 2.09278 0.00003 -0.00008 0.00021 0.00013 2.09290 A11 2.09411 0.00001 -0.00004 0.00014 0.00010 2.09421 A12 2.09630 -0.00003 0.00012 -0.00035 -0.00023 2.09607 A13 1.90988 -0.00012 -0.00089 -0.00126 -0.00215 1.90772 A14 1.85832 0.00031 -0.00121 0.00188 0.00066 1.85898 A15 1.72779 0.00022 -0.00022 -0.00049 -0.00073 1.72706 A16 2.05190 -0.00024 -0.00248 -0.00307 -0.00558 2.04633 A17 2.07821 -0.00003 -0.00011 0.00019 0.00007 2.07828 A18 2.04536 -0.00012 0.00047 -0.00034 0.00014 2.04550 A19 2.15949 0.00015 -0.00039 0.00018 -0.00020 2.15930 A20 2.08794 -0.00004 0.00022 -0.00026 -0.00004 2.08790 A21 2.04108 0.00011 0.00031 0.00116 0.00149 2.04257 A22 2.15401 -0.00007 -0.00059 -0.00093 -0.00153 2.15248 A23 2.01705 -0.00018 -0.00033 -0.00102 -0.00137 2.01568 A24 1.88094 0.00005 0.00018 0.00147 0.00165 1.88259 A25 1.87575 -0.00009 -0.00012 -0.00152 -0.00165 1.87410 A26 1.91429 0.00018 0.00253 0.00198 0.00451 1.91881 A27 1.91543 0.00010 -0.00210 -0.00068 -0.00278 1.91266 A28 1.85299 -0.00007 -0.00016 -0.00021 -0.00037 1.85263 A29 1.98166 -0.00005 -0.00081 -0.00075 -0.00159 1.98007 A30 1.89268 0.00012 0.00130 -0.00059 0.00071 1.89339 A31 1.78393 -0.00011 0.00123 -0.00062 0.00062 1.78455 A32 1.93662 -0.00008 -0.00200 -0.00025 -0.00225 1.93437 A33 1.95414 0.00017 0.00096 0.00247 0.00345 1.95758 A34 1.90796 -0.00006 -0.00039 -0.00034 -0.00074 1.90723 D1 3.13971 0.00002 -0.00121 0.00085 -0.00037 3.13934 D2 -0.00044 0.00001 -0.00056 -0.00010 -0.00067 -0.00111 D3 -0.00102 0.00001 -0.00146 0.00060 -0.00086 -0.00188 D4 -3.14116 0.00000 -0.00081 -0.00035 -0.00117 3.14086 D5 -0.00584 0.00003 0.00267 0.00160 0.00428 -0.00156 D6 3.13625 0.00006 0.00295 0.00163 0.00459 3.14083 D7 3.13489 0.00004 0.00292 0.00185 0.00477 3.13966 D8 -0.00621 0.00006 0.00320 0.00188 0.00508 -0.00114 D9 0.01090 -0.00005 -0.00430 -0.00174 -0.00605 0.00485 D10 3.13397 -0.00007 -0.00720 -0.00289 -0.01009 3.12388 D11 -3.12925 -0.00007 -0.00366 -0.00270 -0.00635 -3.13560 D12 -0.00617 -0.00008 -0.00655 -0.00384 -0.01040 -0.01656 D13 -3.13297 -0.00004 0.00080 -0.00317 -0.00236 -3.13533 D14 0.00813 -0.00007 0.00053 -0.00320 -0.00267 0.00546 D15 0.00165 -0.00002 0.00009 -0.00127 -0.00117 0.00048 D16 -3.14044 -0.00004 -0.00018 -0.00130 -0.00148 3.14127 D17 0.00875 -0.00003 -0.00494 -0.00057 -0.00551 0.00324 D18 3.13411 0.00011 -0.00586 0.00133 -0.00454 3.12957 D19 -3.13982 0.00000 -0.00565 0.00133 -0.00432 3.13905 D20 -0.01446 0.00014 -0.00658 0.00323 -0.00335 -0.01781 D21 0.92126 0.00024 -0.00415 -0.00420 -0.00835 0.91291 D22 -1.01810 -0.00016 -0.00244 -0.00567 -0.00810 -1.02620 D23 -1.37894 0.00002 0.00374 0.00570 0.00944 -1.36949 D24 0.76870 0.00017 0.00696 0.00873 0.01569 0.78439 D25 2.75915 0.00008 0.00680 0.00845 0.01525 2.77441 D26 0.60119 0.00007 0.00232 0.00470 0.00702 0.60820 D27 2.74882 0.00022 0.00554 0.00773 0.01327 2.76209 D28 -1.54391 0.00013 0.00538 0.00745 0.01283 -1.53108 D29 0.96229 0.00008 0.00667 0.00458 0.01124 0.97354 D30 -1.19879 0.00012 0.00885 0.00587 0.01472 -1.18407 D31 3.07025 0.00019 0.00820 0.00678 0.01497 3.08523 D32 -0.01487 0.00007 0.00697 0.00206 0.00903 -0.00584 D33 -3.13669 0.00008 0.01005 0.00325 0.01330 -3.12338 D34 -3.13909 -0.00008 0.00795 0.00003 0.00798 -3.13111 D35 0.02227 -0.00007 0.01103 0.00123 0.01226 0.03453 D36 2.95842 -0.00003 -0.00527 -0.00457 -0.00983 2.94859 D37 0.82851 -0.00011 -0.00725 -0.00734 -0.01459 0.81391 D38 -1.20080 -0.00020 -0.00732 -0.00784 -0.01515 -1.21595 D39 -0.20023 0.00012 -0.00623 -0.00258 -0.00880 -0.20904 D40 -2.33015 0.00003 -0.00822 -0.00535 -0.01357 -2.34372 D41 1.92373 -0.00005 -0.00828 -0.00584 -0.01412 1.90961 D42 2.78247 -0.00008 -0.00835 -0.00136 -0.00971 2.77277 D43 -1.36375 -0.00002 -0.00876 -0.00288 -0.01164 -1.37538 D44 0.77330 -0.00002 -0.01003 -0.00175 -0.01177 0.76152 D45 -0.37840 -0.00010 -0.01136 -0.00254 -0.01390 -0.39230 D46 1.75857 -0.00003 -0.01177 -0.00406 -0.01583 1.74274 D47 -2.38758 -0.00004 -0.01303 -0.00293 -0.01596 -2.40354 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.032831 0.001800 NO RMS Displacement 0.009062 0.001200 NO Predicted change in Energy=-1.793895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.122000 0.560236 0.199175 2 6 0 1.963833 1.330146 0.118961 3 6 0 1.787310 -1.446621 0.004843 4 6 0 3.031688 -0.836190 0.140691 5 1 0 4.092625 1.040383 0.307112 6 1 0 2.036256 2.416594 0.166811 7 1 0 1.723620 -2.532915 -0.034092 8 1 0 3.933713 -1.442975 0.202189 9 8 0 -2.375587 -0.250389 1.421831 10 16 0 -2.187266 -0.415462 -0.021573 11 8 0 -1.638105 1.033984 -0.680841 12 6 0 0.608526 -0.676897 -0.075949 13 6 0 0.702583 0.722735 -0.021585 14 6 0 -0.677783 -1.414675 -0.236193 15 1 0 -0.722649 -2.259455 0.484925 16 1 0 -0.722281 -1.868901 -1.246271 17 6 0 -0.493294 1.634485 -0.076255 18 1 0 -0.773408 1.980556 0.942259 19 1 0 -0.318089 2.516838 -0.728127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393035 0.000000 3 C 2.417981 2.784711 0.000000 4 C 1.400565 2.415326 1.392680 0.000000 5 H 1.088258 2.156645 3.404560 2.162130 0.000000 6 H 2.150803 1.089910 3.874614 3.401789 2.478365 7 H 3.402566 3.873547 1.088856 2.149527 4.300821 8 H 2.161421 3.402581 2.155459 1.088861 2.490648 9 O 5.689944 4.798555 4.557252 5.587765 6.689279 10 S 5.402686 4.505387 4.106244 5.238399 6.454807 11 O 4.863894 3.701534 4.284511 5.097003 5.815269 12 C 2.814914 2.429623 1.410154 2.438037 3.903169 13 C 2.434896 1.406930 2.425580 2.807368 3.420720 14 C 4.304436 3.826005 2.477055 3.773177 5.392521 15 H 4.776362 4.498483 2.681618 4.029793 5.840155 16 H 4.771636 4.394652 2.835781 4.133091 5.836116 17 C 3.781563 2.483586 3.834181 4.310081 4.640105 18 H 4.212325 2.931440 4.379677 4.801596 4.996560 19 H 4.064774 2.707944 4.547412 4.818574 4.765085 6 7 8 9 10 6 H 0.000000 7 H 4.963440 0.000000 8 H 4.300915 2.475542 0.000000 9 O 5.305867 4.912549 6.535829 0.000000 10 S 5.088631 4.447335 6.210654 1.464967 0.000000 11 O 4.016348 4.943910 6.161187 2.571911 1.684371 12 C 3.415703 2.165638 3.423610 3.366034 2.808515 13 C 2.164101 3.412027 3.896226 3.536319 3.105916 14 C 4.712435 2.656697 4.632372 2.643321 1.822917 15 H 5.438583 2.515629 4.735851 2.765202 2.408723 16 H 5.288837 2.809399 4.894663 3.531540 2.399699 17 C 2.658833 4.720562 5.398766 3.056148 2.659853 18 H 2.947144 5.249745 5.867304 2.788205 2.944294 19 H 2.520695 5.490925 5.884167 4.063639 3.548440 11 12 13 14 15 11 O 0.000000 12 C 2.887968 0.000000 13 C 2.451594 1.403842 0.000000 14 C 2.667557 1.491504 2.553427 0.000000 15 H 3.611621 2.142685 3.343844 1.111610 0.000000 16 H 3.095996 2.135785 3.201043 1.108404 1.774704 17 C 1.427137 2.560565 1.504791 3.058921 3.940850 18 H 2.068370 3.163628 2.165561 3.595204 4.264906 19 H 1.985834 3.388789 2.181691 3.978464 4.944506 16 17 18 19 16 H 0.000000 17 C 3.700688 0.000000 18 H 4.428386 1.111575 0.000000 19 H 4.434699 1.110937 1.812485 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 3.097296 0.531805 0.219099 2 6 0 1.949344 1.318146 0.152603 3 6 0 1.745297 -1.447899 -0.096348 4 6 0 2.993165 -0.859159 0.092779 5 1 0 4.070646 0.994935 0.368780 6 1 0 2.032471 2.400209 0.253271 7 1 0 1.670722 -2.530330 -0.187932 8 1 0 3.887176 -1.478687 0.143255 9 8 0 -2.432338 -0.271130 1.293300 10 16 0 -2.216600 -0.370182 -0.152305 11 8 0 -1.638630 1.102198 -0.731230 12 6 0 0.576743 -0.661475 -0.163836 13 6 0 0.684737 0.732842 -0.041405 14 6 0 -0.713920 -1.375772 -0.384185 15 1 0 -0.782475 -2.253017 0.295092 16 1 0 -0.742831 -1.781333 -1.415322 17 6 0 -0.499905 1.660093 -0.076416 18 1 0 -0.796856 1.961029 0.951619 19 1 0 -0.302045 2.570078 -0.682187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2158955 0.7204301 0.5990505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4820814804 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000205 -0.000237 -0.000179 Ang= -0.04 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) = -0.779288468817E-01 A.U. after 15 cycles NFock= 14 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 -0.000023982 -0.000162475 -0.000017336 2 6 -0.000300157 -0.000111569 -0.000001855 3 6 -0.000030353 0.000035032 0.000126407 4 6 0.000070299 0.000175021 -0.000035321 5 1 -0.000029022 0.000008079 0.000010647 6 1 -0.000004320 -0.000037869 -0.000027977 7 1 0.000016798 -0.000017925 -0.000123348 8 1 -0.000018460 -0.000008875 0.000071500 9 8 -0.000233491 0.000284237 0.000581171 10 16 -0.000134029 -0.000267265 -0.000218639 11 8 -0.000035352 0.000013724 -0.000355453 12 6 -0.000236411 -0.000071654 -0.000140734 13 6 0.000240558 0.000300498 0.000031970 14 6 0.000500863 -0.000264966 0.000685314 15 1 0.000012439 0.000196844 -0.000379895 16 1 -0.000102586 -0.000082362 -0.000393864 17 6 0.000281851 0.000080336 0.000014459 18 1 0.000053782 0.000027249 0.000080971 19 1 -0.000028426 -0.000096061 0.000091982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685314 RMS 0.000206840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634660 RMS 0.000126624 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.57D-05 DEPred=-1.79D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 2.0302D+00 2.0805D-01 Trust test= 1.43D+00 RLast= 6.94D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00330 0.00872 0.01493 0.01896 0.01945 Eigenvalues --- 0.02065 0.02084 0.02104 0.02133 0.02137 Eigenvalues --- 0.02208 0.04254 0.05678 0.06678 0.07180 Eigenvalues --- 0.07891 0.11026 0.11555 0.12062 0.12270 Eigenvalues --- 0.15577 0.16000 0.16002 0.16008 0.16042 Eigenvalues --- 0.20574 0.21544 0.22005 0.22698 0.24072 Eigenvalues --- 0.24844 0.29612 0.29997 0.32365 0.32471 Eigenvalues --- 0.33054 0.33823 0.34875 0.34954 0.34974 Eigenvalues --- 0.35062 0.35903 0.39926 0.40914 0.41096 Eigenvalues --- 0.44073 0.44385 0.45716 0.46543 0.49118 Eigenvalues --- 0.91557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.33722278D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47011 -0.38640 -0.26125 0.17754 Iteration 1 RMS(Cart)= 0.00462387 RMS(Int)= 0.00002687 Iteration 2 RMS(Cart)= 0.00001696 RMS(Int)= 0.00002165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 -0.00002 0.00016 0.00002 0.00018 2.63263 R2 2.64668 -0.00017 -0.00031 -0.00012 -0.00045 2.64624 R3 2.05651 -0.00002 -0.00005 0.00002 -0.00003 2.05648 R4 2.05963 -0.00004 -0.00002 -0.00006 -0.00008 2.05955 R5 2.65871 -0.00035 -0.00037 -0.00059 -0.00095 2.65776 R6 2.63178 0.00002 0.00023 -0.00004 0.00018 2.63196 R7 2.05764 0.00002 0.00013 -0.00010 0.00003 2.05767 R8 2.66481 0.00000 0.00020 -0.00064 -0.00043 2.66437 R9 2.05765 -0.00001 0.00000 -0.00001 -0.00001 2.05764 R10 2.76839 0.00063 0.00068 0.00026 0.00095 2.76933 R11 3.18300 0.00022 0.00008 0.00106 0.00113 3.18413 R12 3.44481 0.00031 0.00017 0.00027 0.00042 3.44524 R13 2.69690 0.00023 0.00048 0.00036 0.00082 2.69772 R14 2.65288 0.00007 0.00042 -0.00007 0.00039 2.65327 R15 2.81854 -0.00014 -0.00007 -0.00040 -0.00045 2.81808 R16 2.84364 -0.00019 0.00002 -0.00035 -0.00031 2.84333 R17 2.10064 -0.00040 -0.00283 0.00012 -0.00271 2.09793 R18 2.09458 0.00040 0.00305 -0.00061 0.00244 2.09702 R19 2.10057 0.00007 0.00042 0.00011 0.00053 2.10110 R20 2.09937 -0.00013 -0.00049 -0.00024 -0.00073 2.09863 A1 2.08867 0.00002 0.00009 -0.00007 0.00002 2.08869 A2 2.09832 -0.00003 -0.00007 -0.00015 -0.00022 2.09810 A3 2.09619 0.00001 -0.00002 0.00022 0.00020 2.09639 A4 2.08651 -0.00002 -0.00009 0.00002 -0.00008 2.08643 A5 2.10884 0.00004 -0.00001 -0.00004 -0.00002 2.10881 A6 2.08784 -0.00002 0.00009 0.00002 0.00010 2.08794 A7 2.08637 -0.00001 -0.00005 0.00002 -0.00005 2.08632 A8 2.10976 0.00000 0.00003 0.00001 0.00007 2.10983 A9 2.08704 0.00001 0.00002 -0.00002 -0.00002 2.08702 A10 2.09290 -0.00003 -0.00002 -0.00003 -0.00004 2.09286 A11 2.09421 0.00002 0.00001 0.00020 0.00021 2.09442 A12 2.09607 0.00000 0.00001 -0.00017 -0.00016 2.09591 A13 1.90772 -0.00009 -0.00132 -0.00094 -0.00226 1.90547 A14 1.85898 0.00041 0.00071 0.00192 0.00263 1.86161 A15 1.72706 -0.00012 -0.00040 -0.00189 -0.00230 1.72476 A16 2.04633 -0.00005 -0.00232 -0.00115 -0.00347 2.04286 A17 2.07828 -0.00008 -0.00028 0.00003 -0.00024 2.07804 A18 2.04550 -0.00002 0.00017 0.00011 0.00021 2.04571 A19 2.15930 0.00010 0.00012 -0.00017 0.00004 2.15934 A20 2.08790 0.00005 0.00013 0.00010 0.00023 2.08813 A21 2.04257 -0.00007 0.00042 0.00005 0.00040 2.04298 A22 2.15248 0.00003 -0.00058 -0.00016 -0.00065 2.15183 A23 2.01568 -0.00005 -0.00101 -0.00038 -0.00135 2.01433 A24 1.88259 0.00007 0.00110 0.00083 0.00192 1.88451 A25 1.87410 -0.00009 -0.00165 -0.00051 -0.00219 1.87191 A26 1.91881 0.00002 0.00286 -0.00017 0.00267 1.92148 A27 1.91266 0.00009 -0.00088 0.00014 -0.00077 1.91189 A28 1.85263 -0.00003 -0.00045 0.00014 -0.00029 1.85233 A29 1.98007 -0.00006 -0.00071 -0.00039 -0.00103 1.97904 A30 1.89339 0.00007 0.00065 0.00017 0.00078 1.89417 A31 1.78455 0.00002 0.00028 0.00031 0.00057 1.78512 A32 1.93437 0.00001 -0.00104 -0.00012 -0.00116 1.93320 A33 1.95758 -0.00004 0.00124 0.00008 0.00130 1.95888 A34 1.90723 -0.00001 -0.00032 0.00000 -0.00031 1.90691 D1 3.13934 0.00002 0.00078 0.00026 0.00103 3.14037 D2 -0.00111 0.00002 0.00066 0.00044 0.00110 -0.00001 D3 -0.00188 0.00002 0.00045 0.00017 0.00062 -0.00126 D4 3.14086 0.00002 0.00034 0.00035 0.00069 3.14155 D5 -0.00156 0.00000 0.00126 -0.00007 0.00119 -0.00037 D6 3.14083 0.00001 0.00218 -0.00017 0.00201 -3.14034 D7 3.13966 0.00000 0.00158 0.00001 0.00160 3.14125 D8 -0.00114 0.00002 0.00250 -0.00008 0.00242 0.00128 D9 0.00485 -0.00001 -0.00247 -0.00021 -0.00269 0.00215 D10 3.12388 0.00001 -0.00288 -0.00056 -0.00344 3.12044 D11 -3.13560 -0.00001 -0.00259 -0.00003 -0.00262 -3.13822 D12 -0.01656 0.00001 -0.00299 -0.00038 -0.00337 -0.01993 D13 -3.13533 -0.00004 -0.00192 -0.00136 -0.00328 -3.13861 D14 0.00546 -0.00006 -0.00284 -0.00126 -0.00410 0.00136 D15 0.00048 -0.00002 -0.00136 -0.00052 -0.00188 -0.00141 D16 3.14127 -0.00004 -0.00228 -0.00043 -0.00271 3.13856 D17 0.00324 0.00003 -0.00046 0.00075 0.00028 0.00352 D18 3.12957 0.00007 0.00197 -0.00084 0.00113 3.13070 D19 3.13905 0.00005 0.00009 0.00159 0.00168 3.14073 D20 -0.01781 0.00008 0.00253 0.00000 0.00252 -0.01528 D21 0.91291 0.00025 -0.00390 -0.00306 -0.00697 0.90594 D22 -1.02620 -0.00012 -0.00411 -0.00406 -0.00818 -1.03439 D23 -1.36949 0.00007 0.00387 0.00645 0.01033 -1.35917 D24 0.78439 0.00011 0.00777 0.00661 0.01439 0.79878 D25 2.77441 0.00006 0.00698 0.00693 0.01390 2.78831 D26 0.60820 0.00005 0.00249 0.00527 0.00776 0.61597 D27 2.76209 0.00008 0.00639 0.00542 0.01182 2.77391 D28 -1.53108 0.00003 0.00560 0.00574 0.01134 -1.51974 D29 0.97354 0.00014 0.00395 0.00193 0.00590 0.97943 D30 -1.18407 0.00011 0.00529 0.00223 0.00753 -1.17654 D31 3.08523 0.00008 0.00526 0.00202 0.00729 3.09252 D32 -0.00584 -0.00001 0.00236 -0.00038 0.00198 -0.00386 D33 -3.12338 -0.00003 0.00276 -0.00001 0.00276 -3.12062 D34 -3.13111 -0.00005 -0.00026 0.00132 0.00107 -3.13004 D35 0.03453 -0.00007 0.00015 0.00169 0.00185 0.03639 D36 2.94859 0.00000 -0.00310 -0.00307 -0.00616 2.94244 D37 0.81391 -0.00006 -0.00609 -0.00375 -0.00984 0.80407 D38 -1.21595 -0.00008 -0.00670 -0.00390 -0.01058 -1.22653 D39 -0.20904 0.00003 -0.00054 -0.00474 -0.00527 -0.21431 D40 -2.34372 -0.00003 -0.00353 -0.00542 -0.00896 -2.35267 D41 1.90961 -0.00005 -0.00413 -0.00557 -0.00969 1.89991 D42 2.77277 -0.00003 -0.00171 0.00028 -0.00141 2.77135 D43 -1.37538 0.00004 -0.00215 0.00013 -0.00201 -1.37739 D44 0.76152 0.00001 -0.00243 0.00010 -0.00234 0.75919 D45 -0.39230 -0.00001 -0.00211 -0.00007 -0.00218 -0.39447 D46 1.74274 0.00006 -0.00256 -0.00023 -0.00277 1.73997 D47 -2.40354 0.00003 -0.00284 -0.00026 -0.00310 -2.40664 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.017447 0.001800 NO RMS Displacement 0.004625 0.001200 NO Predicted change in Energy=-6.707293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.121251 0.560224 0.199889 2 6 0 1.963087 1.329973 0.116531 3 6 0 1.786984 -1.446801 0.006309 4 6 0 3.031116 -0.836086 0.144087 5 1 0 4.091624 1.040845 0.307816 6 1 0 2.035572 2.416502 0.161341 7 1 0 1.723706 -2.533098 -0.033619 8 1 0 3.932784 -1.442939 0.209911 9 8 0 -2.366355 -0.242074 1.428406 10 16 0 -2.186075 -0.415765 -0.015521 11 8 0 -1.637885 1.031067 -0.682816 12 6 0 0.608362 -0.677499 -0.076827 13 6 0 0.702397 0.722370 -0.023168 14 6 0 -0.677603 -1.415302 -0.237502 15 1 0 -0.721546 -2.264910 0.475751 16 1 0 -0.725070 -1.861881 -1.252263 17 6 0 -0.494064 1.633138 -0.076887 18 1 0 -0.774090 1.976621 0.942834 19 1 0 -0.320507 2.517096 -0.726360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393129 0.000000 3 C 2.417828 2.784535 0.000000 4 C 1.400329 2.415215 1.392774 0.000000 5 H 1.088241 2.156585 3.404505 2.162026 0.000000 6 H 2.150803 1.089866 3.874396 3.401579 2.478152 7 H 3.402396 3.873392 1.088870 2.149593 4.300777 8 H 2.161330 3.402568 2.155441 1.088856 2.490782 9 O 5.680383 4.789198 4.552357 5.579877 6.678854 10 S 5.400617 4.503397 4.104718 5.236528 6.452578 11 O 4.863151 3.700716 4.283042 5.096038 5.814527 12 C 2.814807 2.429529 1.409924 2.437969 3.903046 13 C 2.434522 1.406427 2.425387 2.807079 3.420210 14 C 4.304103 3.825587 2.476817 3.773022 5.392175 15 H 4.777507 4.501053 2.680000 4.029145 5.841474 16 H 4.771742 4.391778 2.840195 4.136543 5.836113 17 C 3.781303 2.483326 3.833553 4.309617 4.639757 18 H 4.210918 2.931393 4.376756 4.798845 4.995408 19 H 4.066077 2.708232 4.548714 4.820258 4.766103 6 7 8 9 10 6 H 0.000000 7 H 4.963246 0.000000 8 H 4.300820 2.475435 0.000000 9 O 5.296267 4.910693 6.527324 0.000000 10 S 5.086779 4.446326 6.208569 1.465468 0.000000 11 O 4.015759 4.942167 6.160358 2.570761 1.684968 12 C 3.415626 2.165434 3.423433 3.362182 2.807337 13 C 2.163673 3.411928 3.895932 3.529088 3.104622 14 C 4.712019 2.656561 4.632127 2.646432 1.823140 15 H 5.442075 2.512098 4.733824 2.775755 2.409467 16 H 5.284315 2.816404 4.899905 3.536040 2.399024 17 C 2.658847 4.719947 5.398285 3.047589 2.657945 18 H 2.949309 5.246905 5.863891 2.773751 2.938649 19 H 2.519770 5.492099 5.886336 4.054815 3.547860 11 12 13 14 15 11 O 0.000000 12 C 2.886528 0.000000 13 C 2.450989 1.404050 0.000000 14 C 2.665552 1.491266 2.553425 0.000000 15 H 3.611844 2.143332 3.346696 1.110178 0.000000 16 H 3.086526 2.135989 3.197920 1.109696 1.774395 17 C 1.427574 2.560154 1.504627 3.058182 3.943595 18 H 2.069529 3.161525 2.164791 3.592721 4.267495 19 H 1.986369 3.389709 2.182167 3.978725 4.947068 16 17 18 19 16 H 0.000000 17 C 3.694595 0.000000 18 H 4.422098 1.111856 0.000000 19 H 4.428959 1.110548 1.812197 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 3.095396 0.533353 0.219894 2 6 0 1.947093 1.319045 0.149922 3 6 0 1.745061 -1.447259 -0.095803 4 6 0 2.992231 -0.857657 0.095922 5 1 0 4.068172 0.997479 0.370100 6 1 0 2.029689 2.401358 0.247823 7 1 0 1.671572 -2.529673 -0.188632 8 1 0 3.886124 -1.476957 0.150962 9 8 0 -2.424302 -0.265016 1.297994 10 16 0 -2.216002 -0.372133 -0.148634 11 8 0 -1.639448 1.098477 -0.735158 12 6 0 0.576297 -0.661796 -0.165986 13 6 0 0.683442 0.732827 -0.043906 14 6 0 -0.713514 -1.376785 -0.387465 15 1 0 -0.780827 -2.258674 0.283531 16 1 0 -0.744546 -1.774251 -1.423073 17 6 0 -0.502324 1.658394 -0.078341 18 1 0 -0.799851 1.956301 0.950714 19 1 0 -0.306399 2.570127 -0.681395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2147070 0.7211636 0.5999107 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5409483465 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000616 -0.000225 -0.000226 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779386216540E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 0.000065931 -0.000096047 -0.000042362 2 6 -0.000082284 0.000028981 0.000034723 3 6 -0.000001109 -0.000058482 0.000011618 4 6 0.000104801 0.000093450 0.000018702 5 1 -0.000011797 0.000006040 0.000030318 6 1 0.000008894 -0.000000610 0.000011070 7 1 0.000022239 -0.000021463 -0.000035532 8 1 -0.000003358 -0.000004587 0.000003645 9 8 -0.000113215 0.000117691 0.000150370 10 16 -0.000192970 -0.000262223 0.000167624 11 8 0.000099807 0.000192121 -0.000166995 12 6 -0.000091906 -0.000088320 0.000086169 13 6 0.000034083 0.000119355 -0.000075111 14 6 0.000134162 0.000012231 -0.000291692 15 1 0.000027733 -0.000127601 0.000024722 16 1 -0.000025622 0.000076390 0.000073090 17 6 0.000045721 0.000034684 0.000039970 18 1 -0.000016547 0.000023199 -0.000017815 19 1 -0.000004563 -0.000044810 -0.000022513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291692 RMS 0.000093237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287010 RMS 0.000060775 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -9.77D-06 DEPred=-6.71D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 2.0302D+00 1.2620D-01 Trust test= 1.46D+00 RLast= 4.21D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00274 0.00683 0.01493 0.01826 0.02000 Eigenvalues --- 0.02073 0.02090 0.02109 0.02133 0.02139 Eigenvalues --- 0.02235 0.04381 0.05695 0.06688 0.07237 Eigenvalues --- 0.07908 0.10818 0.11524 0.12095 0.12371 Eigenvalues --- 0.15153 0.15990 0.16000 0.16012 0.16048 Eigenvalues --- 0.20434 0.21917 0.22004 0.22729 0.24071 Eigenvalues --- 0.24868 0.28484 0.31857 0.32380 0.32762 Eigenvalues --- 0.33179 0.33808 0.34886 0.34955 0.34976 Eigenvalues --- 0.35071 0.37481 0.40121 0.40771 0.41175 Eigenvalues --- 0.43940 0.44871 0.45773 0.46852 0.49869 Eigenvalues --- 0.89519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.91311922D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66466 -0.74051 -0.04793 0.19521 -0.07143 Iteration 1 RMS(Cart)= 0.00443879 RMS(Int)= 0.00001580 Iteration 2 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63263 0.00007 0.00016 0.00022 0.00038 2.63301 R2 2.64624 -0.00005 -0.00013 -0.00014 -0.00027 2.64597 R3 2.05648 0.00000 0.00002 -0.00003 -0.00001 2.05647 R4 2.05955 0.00000 -0.00001 0.00002 0.00001 2.05956 R5 2.65776 -0.00001 -0.00032 0.00010 -0.00022 2.65755 R6 2.63196 0.00010 0.00005 0.00036 0.00041 2.63237 R7 2.05767 0.00002 -0.00004 0.00012 0.00008 2.05775 R8 2.66437 0.00012 -0.00041 0.00053 0.00011 2.66448 R9 2.05764 0.00000 0.00000 0.00001 0.00001 2.05765 R10 2.76933 0.00018 0.00051 -0.00002 0.00049 2.76982 R11 3.18413 0.00029 0.00057 0.00089 0.00146 3.18559 R12 3.44524 0.00020 0.00043 0.00001 0.00044 3.44567 R13 2.69772 0.00003 0.00041 0.00001 0.00043 2.69815 R14 2.65327 0.00010 0.00021 0.00036 0.00056 2.65383 R15 2.81808 0.00003 -0.00047 0.00041 -0.00006 2.81803 R16 2.84333 0.00000 0.00002 0.00022 0.00024 2.84357 R17 2.09793 0.00011 -0.00105 0.00035 -0.00070 2.09723 R18 2.09702 -0.00010 0.00070 -0.00015 0.00055 2.09757 R19 2.10110 -0.00001 0.00022 -0.00001 0.00020 2.10131 R20 2.09863 -0.00002 -0.00033 0.00000 -0.00033 2.09830 A1 2.08869 0.00002 -0.00005 0.00009 0.00004 2.08873 A2 2.09810 -0.00002 -0.00011 -0.00008 -0.00019 2.09791 A3 2.09639 0.00000 0.00016 -0.00001 0.00015 2.09654 A4 2.08643 -0.00002 -0.00006 -0.00014 -0.00019 2.08624 A5 2.10881 0.00002 -0.00004 0.00010 0.00006 2.10887 A6 2.08794 0.00000 0.00009 0.00004 0.00013 2.08807 A7 2.08632 -0.00002 0.00002 -0.00023 -0.00021 2.08611 A8 2.10983 0.00000 0.00009 -0.00002 0.00006 2.10989 A9 2.08702 0.00002 -0.00010 0.00025 0.00015 2.08717 A10 2.09286 0.00000 0.00000 -0.00002 -0.00002 2.09284 A11 2.09442 0.00001 0.00015 0.00000 0.00014 2.09456 A12 2.09591 -0.00001 -0.00014 0.00002 -0.00012 2.09578 A13 1.90547 -0.00002 -0.00108 -0.00030 -0.00137 1.90410 A14 1.86161 0.00024 0.00186 0.00065 0.00250 1.86412 A15 1.72476 -0.00013 -0.00142 -0.00114 -0.00258 1.72218 A16 2.04286 0.00001 -0.00143 -0.00063 -0.00207 2.04079 A17 2.07804 -0.00004 -0.00007 -0.00009 -0.00016 2.07788 A18 2.04571 0.00004 0.00001 0.00046 0.00049 2.04620 A19 2.15934 0.00000 0.00007 -0.00038 -0.00033 2.15900 A20 2.08813 0.00000 0.00007 -0.00006 0.00002 2.08815 A21 2.04298 -0.00001 0.00016 0.00004 0.00022 2.04319 A22 2.15183 0.00001 -0.00022 0.00001 -0.00024 2.15159 A23 2.01433 0.00003 -0.00064 -0.00044 -0.00110 2.01322 A24 1.88451 0.00002 0.00104 0.00011 0.00116 1.88567 A25 1.87191 -0.00003 -0.00110 -0.00006 -0.00114 1.87076 A26 1.92148 -0.00005 0.00073 0.00034 0.00108 1.92255 A27 1.91189 0.00003 0.00004 0.00005 0.00010 1.91198 A28 1.85233 0.00000 -0.00007 0.00002 -0.00005 1.85228 A29 1.97904 -0.00001 -0.00040 0.00017 -0.00025 1.97879 A30 1.89417 -0.00003 0.00012 -0.00012 0.00001 1.89418 A31 1.78512 0.00000 0.00008 -0.00012 -0.00004 1.78508 A32 1.93320 0.00007 -0.00019 0.00006 -0.00013 1.93307 A33 1.95888 -0.00004 0.00049 -0.00004 0.00045 1.95933 A34 1.90691 0.00000 -0.00008 0.00004 -0.00004 1.90688 D1 3.14037 0.00001 0.00074 -0.00003 0.00072 3.14108 D2 -0.00001 0.00001 0.00067 0.00002 0.00069 0.00068 D3 -0.00126 0.00001 0.00058 0.00031 0.00089 -0.00036 D4 3.14155 0.00001 0.00051 0.00036 0.00087 -3.14077 D5 -0.00037 -0.00001 0.00008 -0.00012 -0.00004 -0.00042 D6 -3.14034 -0.00001 0.00037 0.00010 0.00046 -3.13988 D7 3.14125 -0.00002 0.00024 -0.00046 -0.00022 3.14103 D8 0.00128 -0.00001 0.00053 -0.00024 0.00028 0.00156 D9 0.00215 0.00001 -0.00052 0.00035 -0.00016 0.00199 D10 3.12044 0.00003 -0.00045 0.00011 -0.00034 3.12010 D11 -3.13822 0.00001 -0.00059 0.00040 -0.00019 -3.13841 D12 -0.01993 0.00003 -0.00053 0.00016 -0.00037 -0.02030 D13 -3.13861 -0.00001 -0.00198 0.00041 -0.00157 -3.14018 D14 0.00136 -0.00001 -0.00226 0.00019 -0.00207 -0.00071 D15 -0.00141 -0.00001 -0.00099 -0.00014 -0.00113 -0.00254 D16 3.13856 -0.00001 -0.00127 -0.00036 -0.00164 3.13693 D17 0.00352 0.00003 0.00114 0.00051 0.00165 0.00517 D18 3.13070 0.00002 0.00135 -0.00013 0.00122 3.13192 D19 3.14073 0.00003 0.00213 -0.00004 0.00208 -3.14038 D20 -0.01528 0.00002 0.00234 -0.00068 0.00165 -0.01363 D21 0.90594 0.00012 -0.00313 -0.00265 -0.00578 0.90016 D22 -1.03439 -0.00008 -0.00424 -0.00278 -0.00701 -1.04140 D23 -1.35917 0.00005 0.00550 0.00525 0.01075 -1.34842 D24 0.79878 0.00003 0.00682 0.00547 0.01229 0.81107 D25 2.78831 0.00002 0.00671 0.00552 0.01223 2.80053 D26 0.61597 0.00005 0.00433 0.00467 0.00899 0.62496 D27 2.77391 0.00003 0.00566 0.00489 0.01053 2.78445 D28 -1.51974 0.00002 0.00554 0.00494 0.01047 -1.50928 D29 0.97943 0.00007 0.00198 -0.00021 0.00177 0.98120 D30 -1.17654 0.00001 0.00242 -0.00031 0.00210 -1.17444 D31 3.09252 0.00002 0.00242 -0.00025 0.00216 3.09468 D32 -0.00386 -0.00003 -0.00038 -0.00061 -0.00099 -0.00485 D33 -3.12062 -0.00005 -0.00045 -0.00035 -0.00080 -3.12143 D34 -3.13004 -0.00002 -0.00061 0.00007 -0.00054 -3.13057 D35 0.03639 -0.00003 -0.00068 0.00033 -0.00035 0.03603 D36 2.94244 -0.00003 -0.00260 -0.00335 -0.00595 2.93648 D37 0.80407 -0.00004 -0.00410 -0.00344 -0.00754 0.79653 D38 -1.22653 -0.00002 -0.00445 -0.00369 -0.00815 -1.23468 D39 -0.21431 -0.00004 -0.00238 -0.00402 -0.00640 -0.22071 D40 -2.35267 -0.00005 -0.00388 -0.00411 -0.00798 -2.36066 D41 1.89991 -0.00004 -0.00423 -0.00436 -0.00860 1.89132 D42 2.77135 0.00001 0.00087 0.00214 0.00300 2.77435 D43 -1.37739 0.00002 0.00060 0.00215 0.00274 -1.37465 D44 0.75919 0.00004 0.00071 0.00221 0.00292 0.76210 D45 -0.39447 0.00002 0.00094 0.00188 0.00282 -0.39165 D46 1.73997 0.00003 0.00067 0.00189 0.00256 1.74252 D47 -2.40664 0.00005 0.00078 0.00196 0.00273 -2.40390 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.018710 0.001800 NO RMS Displacement 0.004440 0.001200 NO Predicted change in Energy=-2.494795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.120603 0.560076 0.202177 2 6 0 1.962267 1.329717 0.116898 3 6 0 1.786954 -1.447178 0.006103 4 6 0 3.030910 -0.836107 0.146068 5 1 0 4.090582 1.041053 0.311997 6 1 0 2.034734 2.416268 0.161304 7 1 0 1.724349 -2.533495 -0.035521 8 1 0 3.932484 -1.442896 0.213800 9 8 0 -2.356454 -0.235632 1.436772 10 16 0 -2.185359 -0.416397 -0.007666 11 8 0 -1.638924 1.028102 -0.683359 12 6 0 0.608078 -0.678216 -0.077573 13 6 0 0.701928 0.721975 -0.024207 14 6 0 -0.677901 -1.415766 -0.239004 15 1 0 -0.720066 -2.270136 0.468066 16 1 0 -0.728748 -1.855236 -1.257017 17 6 0 -0.494887 1.632393 -0.079521 18 1 0 -0.774455 1.978148 0.939675 19 1 0 -0.322402 2.514804 -0.731079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393327 0.000000 3 C 2.417878 2.784628 0.000000 4 C 1.400186 2.415294 1.392991 0.000000 5 H 1.088236 2.156644 3.404638 2.161983 0.000000 6 H 2.150868 1.089870 3.874493 3.401551 2.477991 7 H 3.402382 3.873530 1.088915 2.149697 4.300839 8 H 2.161292 3.402723 2.155564 1.088860 2.490911 9 O 5.670585 4.779512 4.547800 5.572268 6.667782 10 S 5.399145 4.501914 4.103897 5.235384 6.450874 11 O 4.863776 3.701346 4.282407 5.096133 5.815337 12 C 2.815032 2.429699 1.409983 2.438249 3.903265 13 C 2.434635 1.406312 2.425577 2.807271 3.420207 14 C 4.304326 3.825549 2.477211 3.773534 5.392401 15 H 4.778236 4.503018 2.678772 4.028640 5.842145 16 H 4.772891 4.390117 2.844423 4.140326 5.837485 17 C 3.781664 2.483505 3.833782 4.309945 4.639988 18 H 4.210263 2.930371 4.377812 4.799026 4.994068 19 H 4.067703 2.709835 4.548639 4.821068 4.768058 6 7 8 9 10 6 H 0.000000 7 H 4.963389 0.000000 8 H 4.300856 2.475364 0.000000 9 O 5.286012 4.909254 6.519501 0.000000 10 S 5.085443 4.446200 6.207314 1.465725 0.000000 11 O 4.016992 4.941282 6.160464 2.570375 1.685743 12 C 3.415880 2.165615 3.423640 3.358210 2.806551 13 C 2.163658 3.412265 3.896127 3.522098 3.103642 14 C 4.712019 2.657354 4.632647 2.649241 1.823372 15 H 5.444760 2.509606 4.732357 2.784846 2.410343 16 H 5.281497 2.823079 4.905142 3.539638 2.398510 17 C 2.659217 4.720335 5.398616 3.042054 2.657142 18 H 2.947771 5.248805 5.863934 2.765981 2.936316 19 H 2.522329 5.491658 5.887295 4.049919 3.547658 11 12 13 14 15 11 O 0.000000 12 C 2.885744 0.000000 13 C 2.451078 1.404346 0.000000 14 C 2.663364 1.491236 2.553430 0.000000 15 H 3.612265 2.143805 3.349198 1.109808 0.000000 16 H 3.077522 2.136251 3.195101 1.109986 1.774296 17 C 1.427799 2.560361 1.504755 3.057811 3.947188 18 H 2.069814 3.162667 2.164890 3.594059 4.274728 19 H 1.986402 3.389430 2.182466 3.977173 4.948913 16 17 18 19 16 H 0.000000 17 C 3.688461 0.000000 18 H 4.418414 1.111964 0.000000 19 H 4.420292 1.110373 1.812117 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 3.093731 0.534647 0.222168 2 6 0 1.944974 1.319789 0.149571 3 6 0 1.745180 -1.446709 -0.096852 4 6 0 2.991738 -0.856274 0.097836 5 1 0 4.065768 0.999495 0.374871 6 1 0 2.026997 2.402182 0.247125 7 1 0 1.672959 -2.529104 -0.191411 8 1 0 3.885752 -1.475184 0.155327 9 8 0 -2.415773 -0.260114 1.303489 10 16 0 -2.215778 -0.374070 -0.144049 11 8 0 -1.641148 1.094898 -0.738747 12 6 0 0.575848 -0.662100 -0.168307 13 6 0 0.682094 0.732908 -0.046437 14 6 0 -0.713490 -1.377400 -0.391323 15 1 0 -0.778941 -2.263806 0.273263 16 1 0 -0.746944 -1.767585 -1.429931 17 6 0 -0.504405 1.657654 -0.083210 18 1 0 -0.802209 1.957708 0.945257 19 1 0 -0.309578 2.568047 -0.688318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2125039 0.7216961 0.6006355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5691937952 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000561 -0.000262 -0.000228 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779430632668E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 -0.000027009 -0.000017036 -0.000031420 2 6 -0.000024559 -0.000022231 0.000026625 3 6 -0.000047343 0.000045928 0.000011213 4 6 -0.000032642 0.000018947 0.000026405 5 1 -0.000009124 0.000003427 0.000017079 6 1 -0.000001757 -0.000008082 0.000020681 7 1 0.000003335 0.000016608 0.000013264 8 1 -0.000008728 0.000000976 -0.000032962 9 8 -0.000013731 -0.000008276 -0.000122430 10 16 -0.000101427 -0.000160119 0.000313466 11 8 0.000110030 0.000197056 -0.000016965 12 6 0.000127515 -0.000029961 0.000088719 13 6 -0.000015934 -0.000008231 -0.000072441 14 6 -0.000032767 0.000108917 -0.000424405 15 1 0.000026215 -0.000161674 0.000104782 16 1 0.000028292 0.000104289 0.000171529 17 6 -0.000011496 -0.000073923 0.000023010 18 1 -0.000006015 0.000009619 -0.000051681 19 1 0.000037147 -0.000016235 -0.000064471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424405 RMS 0.000096506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199903 RMS 0.000046738 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -4.44D-06 DEPred=-2.49D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 2.0302D+00 1.0621D-01 Trust test= 1.78D+00 RLast= 3.54D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00478 0.01488 0.01931 0.02031 Eigenvalues --- 0.02075 0.02091 0.02131 0.02134 0.02204 Eigenvalues --- 0.02415 0.04473 0.05765 0.06686 0.07223 Eigenvalues --- 0.07867 0.11079 0.11413 0.12032 0.12327 Eigenvalues --- 0.15045 0.15984 0.16000 0.16017 0.16052 Eigenvalues --- 0.20383 0.21733 0.22007 0.22699 0.24152 Eigenvalues --- 0.24844 0.28160 0.32361 0.32472 0.32807 Eigenvalues --- 0.33353 0.33845 0.34894 0.34958 0.34975 Eigenvalues --- 0.35081 0.36495 0.40278 0.41086 0.41449 Eigenvalues --- 0.44187 0.45001 0.45833 0.48021 0.50591 Eigenvalues --- 0.93100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.88370711D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88735 -0.77699 -0.29694 0.23081 -0.04422 Iteration 1 RMS(Cart)= 0.00665672 RMS(Int)= 0.00002966 Iteration 2 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63301 -0.00004 0.00020 -0.00002 0.00018 2.63319 R2 2.64597 -0.00004 -0.00029 -0.00009 -0.00037 2.64559 R3 2.05647 0.00000 -0.00003 0.00000 -0.00003 2.05644 R4 2.05956 -0.00001 -0.00004 0.00001 -0.00003 2.05953 R5 2.65755 -0.00006 -0.00041 -0.00005 -0.00045 2.65709 R6 2.63237 -0.00004 0.00032 -0.00015 0.00017 2.63254 R7 2.05775 -0.00002 0.00008 -0.00010 -0.00002 2.05773 R8 2.66448 -0.00009 0.00016 -0.00057 -0.00041 2.66407 R9 2.05765 -0.00001 0.00000 -0.00004 -0.00004 2.05761 R10 2.76982 -0.00012 0.00037 -0.00013 0.00024 2.77006 R11 3.18559 0.00019 0.00132 0.00074 0.00206 3.18766 R12 3.44567 0.00005 0.00044 -0.00023 0.00021 3.44588 R13 2.69815 -0.00009 0.00040 -0.00019 0.00021 2.69836 R14 2.65383 -0.00006 0.00036 -0.00006 0.00029 2.65412 R15 2.81803 0.00001 0.00000 -0.00019 -0.00020 2.81782 R16 2.84357 -0.00007 -0.00011 0.00014 0.00004 2.84361 R17 2.09723 0.00019 -0.00024 0.00006 -0.00018 2.09705 R18 2.09757 -0.00020 0.00010 -0.00015 -0.00005 2.09752 R19 2.10131 -0.00004 0.00011 -0.00007 0.00004 2.10135 R20 2.09830 0.00003 -0.00026 0.00006 -0.00020 2.09810 A1 2.08873 -0.00001 0.00005 -0.00003 0.00003 2.08876 A2 2.09791 0.00000 -0.00018 -0.00005 -0.00023 2.09768 A3 2.09654 0.00001 0.00013 0.00008 0.00021 2.09675 A4 2.08624 0.00000 -0.00013 -0.00004 -0.00016 2.08608 A5 2.10887 -0.00001 0.00008 -0.00008 0.00000 2.10887 A6 2.08807 0.00001 0.00004 0.00011 0.00016 2.08823 A7 2.08611 0.00000 -0.00020 0.00005 -0.00015 2.08597 A8 2.10989 0.00000 0.00002 -0.00003 -0.00001 2.10988 A9 2.08717 0.00001 0.00018 -0.00002 0.00016 2.08733 A10 2.09284 0.00000 -0.00005 0.00004 -0.00001 2.09283 A11 2.09456 0.00001 0.00013 0.00007 0.00020 2.09476 A12 2.09578 -0.00001 -0.00008 -0.00011 -0.00019 2.09559 A13 1.90410 0.00004 -0.00113 0.00007 -0.00105 1.90305 A14 1.86412 0.00006 0.00223 0.00070 0.00293 1.86705 A15 1.72218 -0.00010 -0.00243 -0.00096 -0.00342 1.71876 A16 2.04079 0.00001 -0.00146 -0.00052 -0.00199 2.03880 A17 2.07788 0.00001 -0.00017 0.00018 0.00002 2.07789 A18 2.04620 0.00001 0.00047 0.00010 0.00060 2.04680 A19 2.15900 -0.00002 -0.00031 -0.00029 -0.00063 2.15837 A20 2.08815 0.00001 0.00006 -0.00009 -0.00003 2.08812 A21 2.04319 -0.00003 0.00001 -0.00008 -0.00005 2.04315 A22 2.15159 0.00003 -0.00007 0.00016 0.00007 2.15166 A23 2.01322 0.00003 -0.00088 -0.00068 -0.00160 2.01163 A24 1.88567 -0.00001 0.00092 0.00017 0.00111 1.88678 A25 1.87076 0.00003 -0.00089 0.00041 -0.00046 1.87030 A26 1.92255 -0.00004 0.00061 0.00014 0.00077 1.92332 A27 1.91198 -0.00002 0.00027 -0.00010 0.00018 1.91216 A28 1.85228 0.00001 0.00000 0.00012 0.00011 1.85239 A29 1.97879 0.00002 -0.00013 0.00050 0.00035 1.97914 A30 1.89418 -0.00003 0.00007 -0.00028 -0.00020 1.89399 A31 1.78508 0.00001 0.00004 -0.00014 -0.00009 1.78498 A32 1.93307 0.00003 -0.00003 -0.00008 -0.00011 1.93296 A33 1.95933 -0.00005 0.00003 -0.00013 -0.00009 1.95924 A34 1.90688 0.00002 0.00003 0.00011 0.00013 1.90701 D1 3.14108 0.00000 0.00062 -0.00020 0.00042 3.14150 D2 0.00068 0.00000 0.00072 -0.00042 0.00030 0.00098 D3 -0.00036 0.00000 0.00080 -0.00005 0.00075 0.00039 D4 -3.14077 0.00000 0.00091 -0.00027 0.00064 -3.14013 D5 -0.00042 -0.00001 -0.00037 0.00005 -0.00032 -0.00073 D6 -3.13988 -0.00001 0.00007 -0.00032 -0.00025 -3.14013 D7 3.14103 -0.00001 -0.00056 -0.00010 -0.00066 3.14038 D8 0.00156 -0.00002 -0.00011 -0.00048 -0.00059 0.00098 D9 0.00199 0.00002 0.00021 0.00044 0.00065 0.00265 D10 3.12010 0.00002 0.00031 0.00011 0.00042 3.12052 D11 -3.13841 0.00002 0.00032 0.00022 0.00054 -3.13787 D12 -0.02030 0.00002 0.00041 -0.00011 0.00030 -0.02000 D13 -3.14018 0.00001 -0.00117 0.00012 -0.00104 -3.14123 D14 -0.00071 0.00001 -0.00161 0.00050 -0.00111 -0.00183 D15 -0.00254 0.00001 -0.00092 0.00030 -0.00062 -0.00316 D16 3.13693 0.00001 -0.00136 0.00068 -0.00069 3.13624 D17 0.00517 0.00001 0.00184 -0.00028 0.00156 0.00673 D18 3.13192 -0.00001 0.00111 -0.00046 0.00065 3.13257 D19 -3.14038 0.00001 0.00209 -0.00010 0.00199 -3.13839 D20 -0.01363 -0.00001 0.00136 -0.00028 0.00108 -0.01255 D21 0.90016 0.00002 -0.00477 -0.00191 -0.00667 0.89349 D22 -1.04140 -0.00001 -0.00584 -0.00228 -0.00811 -1.04951 D23 -1.34842 0.00002 0.00935 0.00567 0.01502 -1.33340 D24 0.81107 -0.00001 0.01025 0.00551 0.01576 0.82683 D25 2.80053 0.00000 0.01025 0.00594 0.01620 2.81673 D26 0.62496 0.00004 0.00783 0.00557 0.01339 0.63834 D27 2.78445 0.00001 0.00873 0.00541 0.01413 2.79858 D28 -1.50928 0.00002 0.00873 0.00584 0.01457 -1.49471 D29 0.98120 0.00000 0.00091 -0.00182 -0.00091 0.98029 D30 -1.17444 -0.00003 0.00099 -0.00186 -0.00087 -1.17531 D31 3.09468 -0.00004 0.00091 -0.00180 -0.00089 3.09378 D32 -0.00485 -0.00002 -0.00147 -0.00009 -0.00156 -0.00641 D33 -3.12143 -0.00002 -0.00157 0.00026 -0.00131 -3.12273 D34 -3.13057 0.00000 -0.00071 0.00010 -0.00060 -3.13118 D35 0.03603 -0.00001 -0.00081 0.00046 -0.00035 0.03568 D36 2.93648 -0.00005 -0.00479 -0.00502 -0.00981 2.92667 D37 0.79653 -0.00003 -0.00586 -0.00486 -0.01072 0.78582 D38 -1.23468 -0.00001 -0.00636 -0.00503 -0.01140 -1.24608 D39 -0.22071 -0.00007 -0.00555 -0.00521 -0.01076 -0.23147 D40 -2.36066 -0.00005 -0.00662 -0.00505 -0.01167 -2.37232 D41 1.89132 -0.00002 -0.00712 -0.00522 -0.01235 1.87897 D42 2.77435 0.00002 0.00323 0.00346 0.00669 2.78104 D43 -1.37465 0.00002 0.00321 0.00340 0.00661 -1.36805 D44 0.76210 0.00003 0.00324 0.00339 0.00664 0.76874 D45 -0.39165 0.00003 0.00333 0.00311 0.00644 -0.38521 D46 1.74252 0.00002 0.00331 0.00306 0.00636 1.74888 D47 -2.40390 0.00003 0.00334 0.00305 0.00639 -2.39751 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.028472 0.001800 NO RMS Displacement 0.006659 0.001200 NO Predicted change in Energy=-2.583743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.119207 0.559836 0.205700 2 6 0 1.960789 1.329271 0.118122 3 6 0 1.786452 -1.447557 0.006241 4 6 0 3.030042 -0.836153 0.148857 5 1 0 4.088658 1.041225 0.318191 6 1 0 2.033091 2.415811 0.162737 7 1 0 1.724490 -2.533840 -0.036916 8 1 0 3.931516 -1.442880 0.218119 9 8 0 -2.341387 -0.229671 1.449415 10 16 0 -2.184081 -0.417574 0.004191 11 8 0 -1.641265 1.024485 -0.682272 12 6 0 0.607642 -0.679026 -0.078625 13 6 0 0.701103 0.721361 -0.025659 14 6 0 -0.678262 -1.416058 -0.242026 15 1 0 -0.717616 -2.277427 0.456511 16 1 0 -0.733333 -1.845127 -1.264217 17 6 0 -0.495730 1.631607 -0.083875 18 1 0 -0.773396 1.982919 0.933963 19 1 0 -0.324230 2.510280 -0.740542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393425 0.000000 3 C 2.417777 2.784544 0.000000 4 C 1.399988 2.415225 1.393080 0.000000 5 H 1.088221 2.156577 3.404629 2.161918 0.000000 6 H 2.150845 1.089856 3.874394 3.401378 2.477702 7 H 3.402195 3.873436 1.088905 2.149679 4.300754 8 H 2.161220 3.402732 2.155508 1.088839 2.491082 9 O 5.655815 4.765644 4.539279 5.559814 6.651340 10 S 5.396369 4.499377 4.101951 5.232898 6.447786 11 O 4.864821 3.702475 4.281855 5.096456 5.816633 12 C 2.814885 2.429604 1.409764 2.438126 3.903101 13 C 2.434511 1.406072 2.425532 2.807181 3.419953 14 C 4.304113 3.825066 2.477386 3.773672 5.392180 15 H 4.778512 4.505178 2.676151 4.027016 5.842333 16 H 4.773528 4.387021 2.849814 4.144611 5.838376 17 C 3.781576 2.483283 3.833762 4.309881 4.639700 18 H 4.208075 2.927221 4.379687 4.798928 4.990545 19 H 4.069013 2.711715 4.547212 4.820870 4.769971 6 7 8 9 10 6 H 0.000000 7 H 4.963279 0.000000 8 H 4.300765 2.475116 0.000000 9 O 5.271639 4.904053 6.506711 0.000000 10 S 5.083084 4.444908 6.204640 1.465853 0.000000 11 O 4.018796 4.940291 6.160721 2.570441 1.686835 12 C 3.415871 2.165508 3.423400 3.351657 2.805162 13 C 2.163526 3.412299 3.896016 3.512414 3.101991 14 C 4.711527 2.657955 4.632764 2.652258 1.823482 15 H 5.447859 2.504616 4.729453 2.795675 2.411259 16 H 5.276826 2.832223 4.911205 3.543916 2.398216 17 C 2.659084 4.720438 5.398535 3.036740 2.656582 18 H 2.942542 5.251968 5.863850 2.760407 2.935451 19 H 2.526223 5.489581 5.887095 4.046254 3.547676 11 12 13 14 15 11 O 0.000000 12 C 2.885121 0.000000 13 C 2.451471 1.404501 0.000000 14 C 2.660346 1.491129 2.553041 0.000000 15 H 3.612836 2.144193 3.352310 1.109712 0.000000 16 H 3.065563 2.136267 3.190375 1.109958 1.774271 17 C 1.427910 2.560563 1.504775 3.057220 3.952443 18 H 2.069784 3.165210 2.164845 3.597923 4.287380 19 H 1.986344 3.387949 2.182338 3.973662 4.950741 16 17 18 19 16 H 0.000000 17 C 3.679313 0.000000 18 H 4.414470 1.111987 0.000000 19 H 4.405811 1.110266 1.812134 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 3.091047 0.535823 0.225697 2 6 0 1.942004 1.320422 0.149952 3 6 0 1.744572 -1.445976 -0.098534 4 6 0 2.990285 -0.854879 0.100147 5 1 0 4.062167 1.001314 0.382120 6 1 0 2.023323 2.402799 0.248108 7 1 0 1.673561 -2.528272 -0.194997 8 1 0 3.884366 -1.473450 0.159817 9 8 0 -2.402824 -0.255921 1.311404 10 16 0 -2.215266 -0.376316 -0.137407 11 8 0 -1.644085 1.091175 -0.742085 12 6 0 0.575075 -0.662199 -0.172056 13 6 0 0.680258 0.733036 -0.050073 14 6 0 -0.713638 -1.377349 -0.398427 15 1 0 -0.776411 -2.270592 0.257041 16 1 0 -0.749997 -1.756610 -1.440947 17 6 0 -0.506540 1.657274 -0.090587 18 1 0 -0.803443 1.962497 0.936643 19 1 0 -0.312427 2.564445 -0.700546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2090116 0.7226550 0.6017764 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6240375298 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000481 -0.000406 -0.000266 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779472284530E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 -0.000008236 0.000067244 0.000007439 2 6 0.000071903 0.000041538 0.000015983 3 6 -0.000012308 -0.000015606 0.000023530 4 6 -0.000016116 -0.000060977 0.000020307 5 1 0.000009783 -0.000000737 -0.000000444 6 1 -0.000005653 0.000005273 0.000024260 7 1 -0.000006600 0.000007490 0.000051953 8 1 0.000009284 0.000002206 -0.000040533 9 8 0.000079201 -0.000120911 -0.000322221 10 16 0.000009882 0.000010909 0.000310925 11 8 0.000042180 0.000114458 0.000156958 12 6 0.000156481 0.000043714 0.000027210 13 6 -0.000114714 -0.000077201 -0.000045650 14 6 -0.000221264 0.000093391 -0.000288872 15 1 0.000003609 -0.000126295 0.000089010 16 1 0.000046035 0.000086734 0.000144335 17 6 -0.000096295 -0.000106078 -0.000034420 18 1 -0.000002124 0.000013112 -0.000047129 19 1 0.000054951 0.000021736 -0.000092641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322221 RMS 0.000099432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341684 RMS 0.000056154 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -4.17D-06 DEPred=-2.58D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 2.0302D+00 1.4988D-01 Trust test= 1.61D+00 RLast= 5.00D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00413 0.01485 0.01924 0.02043 Eigenvalues --- 0.02070 0.02092 0.02124 0.02134 0.02214 Eigenvalues --- 0.02635 0.04323 0.05744 0.06686 0.07168 Eigenvalues --- 0.07835 0.11164 0.11877 0.11923 0.12358 Eigenvalues --- 0.15848 0.16000 0.16014 0.16054 0.16061 Eigenvalues --- 0.20589 0.21298 0.22006 0.22717 0.24154 Eigenvalues --- 0.24828 0.28690 0.31500 0.32375 0.32746 Eigenvalues --- 0.33256 0.33831 0.34811 0.34931 0.34961 Eigenvalues --- 0.35015 0.35091 0.40144 0.41061 0.41939 Eigenvalues --- 0.44422 0.45281 0.45907 0.48318 0.51736 Eigenvalues --- 0.97529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.83552436D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00701 -0.81532 -0.49510 0.32552 -0.02211 Iteration 1 RMS(Cart)= 0.01023655 RMS(Int)= 0.00006485 Iteration 2 RMS(Cart)= 0.00007595 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 -0.00001 0.00022 0.00008 0.00030 2.63349 R2 2.64559 0.00007 -0.00030 0.00005 -0.00024 2.64535 R3 2.05644 0.00001 -0.00002 0.00002 0.00000 2.05644 R4 2.05953 0.00001 0.00000 -0.00001 -0.00001 2.05952 R5 2.65709 0.00008 -0.00021 -0.00007 -0.00028 2.65681 R6 2.63254 0.00000 0.00020 0.00015 0.00036 2.63290 R7 2.05773 -0.00001 -0.00001 0.00002 0.00001 2.05774 R8 2.66407 -0.00001 -0.00028 0.00004 -0.00024 2.66383 R9 2.05761 0.00000 -0.00004 0.00002 -0.00001 2.05759 R10 2.77006 -0.00034 0.00006 -0.00016 -0.00010 2.76996 R11 3.18766 0.00003 0.00205 0.00054 0.00260 3.19025 R12 3.44588 -0.00009 0.00015 -0.00025 -0.00011 3.44577 R13 2.69836 -0.00014 0.00005 -0.00001 0.00005 2.69841 R14 2.65412 -0.00004 0.00030 0.00011 0.00040 2.65453 R15 2.81782 0.00010 -0.00008 0.00010 0.00002 2.81784 R16 2.84361 -0.00002 0.00021 -0.00005 0.00017 2.84378 R17 2.09705 0.00015 0.00042 -0.00021 0.00022 2.09727 R18 2.09752 -0.00017 -0.00060 0.00010 -0.00051 2.09701 R19 2.10135 -0.00004 -0.00006 0.00002 -0.00004 2.10131 R20 2.09810 0.00008 -0.00006 0.00009 0.00003 2.09813 A1 2.08876 -0.00001 0.00003 0.00003 0.00007 2.08883 A2 2.09768 0.00001 -0.00021 -0.00004 -0.00025 2.09743 A3 2.09675 0.00000 0.00018 0.00000 0.00018 2.09693 A4 2.08608 0.00001 -0.00018 0.00001 -0.00017 2.08592 A5 2.10887 -0.00002 0.00002 0.00002 0.00003 2.10890 A6 2.08823 0.00000 0.00016 -0.00003 0.00014 2.08837 A7 2.08597 0.00001 -0.00017 0.00001 -0.00015 2.08581 A8 2.10988 -0.00001 -0.00002 -0.00006 -0.00010 2.10978 A9 2.08733 0.00000 0.00019 0.00005 0.00025 2.08758 A10 2.09283 0.00000 0.00000 -0.00003 -0.00002 2.09281 A11 2.09476 -0.00001 0.00017 0.00002 0.00019 2.09495 A12 2.09559 0.00000 -0.00018 0.00001 -0.00017 2.09542 A13 1.90305 0.00007 -0.00068 0.00011 -0.00055 1.90250 A14 1.86705 -0.00013 0.00265 0.00039 0.00304 1.87009 A15 1.71876 0.00000 -0.00326 -0.00096 -0.00429 1.71447 A16 2.03880 0.00004 -0.00147 0.00005 -0.00145 2.03735 A17 2.07789 0.00003 0.00006 0.00008 0.00015 2.07804 A18 2.04680 0.00003 0.00064 0.00032 0.00100 2.04780 A19 2.15837 -0.00006 -0.00071 -0.00039 -0.00117 2.15721 A20 2.08812 0.00000 -0.00010 -0.00004 -0.00013 2.08798 A21 2.04315 -0.00002 -0.00010 -0.00031 -0.00037 2.04278 A22 2.15166 0.00002 0.00019 0.00035 0.00050 2.15216 A23 2.01163 0.00002 -0.00144 -0.00086 -0.00238 2.00925 A24 1.88678 -0.00003 0.00079 0.00024 0.00106 1.88784 A25 1.87030 0.00005 -0.00006 0.00025 0.00022 1.87052 A26 1.92332 0.00000 0.00027 0.00057 0.00086 1.92418 A27 1.91216 -0.00005 0.00037 -0.00017 0.00022 1.91238 A28 1.85239 0.00001 0.00018 0.00002 0.00019 1.85258 A29 1.97914 0.00004 0.00058 0.00079 0.00134 1.98048 A30 1.89399 -0.00004 -0.00042 -0.00009 -0.00050 1.89349 A31 1.78498 0.00002 -0.00026 0.00011 -0.00014 1.78484 A32 1.93296 -0.00001 0.00017 -0.00038 -0.00021 1.93275 A33 1.95924 -0.00003 -0.00032 -0.00042 -0.00073 1.95851 A34 1.90701 0.00002 0.00021 0.00003 0.00023 1.90724 D1 3.14150 -0.00001 0.00024 -0.00027 -0.00003 3.14147 D2 0.00098 -0.00001 0.00008 0.00002 0.00010 0.00108 D3 0.00039 -0.00001 0.00072 -0.00035 0.00038 0.00077 D4 -3.14013 -0.00001 0.00057 -0.00006 0.00051 -3.13962 D5 -0.00073 0.00000 -0.00059 -0.00011 -0.00071 -0.00144 D6 -3.14013 -0.00001 -0.00067 -0.00009 -0.00077 -3.14090 D7 3.14038 0.00000 -0.00108 -0.00003 -0.00112 3.13926 D8 0.00098 -0.00001 -0.00116 -0.00001 -0.00117 -0.00020 D9 0.00265 0.00001 0.00131 -0.00010 0.00121 0.00386 D10 3.12052 0.00000 0.00117 -0.00017 0.00100 3.12152 D11 -3.13787 0.00001 0.00116 0.00019 0.00135 -3.13653 D12 -0.02000 0.00001 0.00102 0.00012 0.00114 -0.01886 D13 -3.14123 0.00002 -0.00041 0.00027 -0.00014 -3.14137 D14 -0.00183 0.00003 -0.00033 0.00025 -0.00008 -0.00191 D15 -0.00316 0.00001 -0.00030 0.00029 0.00000 -0.00316 D16 3.13624 0.00002 -0.00022 0.00027 0.00006 3.13629 D17 0.00673 -0.00002 0.00168 -0.00037 0.00131 0.00804 D18 3.13257 -0.00003 0.00045 -0.00049 -0.00005 3.13253 D19 -3.13839 -0.00002 0.00179 -0.00035 0.00145 -3.13694 D20 -0.01255 -0.00003 0.00056 -0.00047 0.00009 -0.01246 D21 0.89349 -0.00007 -0.00590 -0.00176 -0.00765 0.88584 D22 -1.04951 0.00005 -0.00721 -0.00181 -0.00899 -1.05850 D23 -1.33340 -0.00002 0.01426 0.00660 0.02086 -1.31255 D24 0.82683 -0.00003 0.01421 0.00693 0.02114 0.84797 D25 2.81673 -0.00001 0.01477 0.00719 0.02198 2.83871 D26 0.63834 0.00002 0.01300 0.00645 0.01944 0.65778 D27 2.79858 0.00001 0.01296 0.00678 0.01972 2.81830 D28 -1.49471 0.00003 0.01352 0.00704 0.02056 -1.47415 D29 0.98029 -0.00008 -0.00212 -0.00355 -0.00568 0.97460 D30 -1.17531 -0.00007 -0.00243 -0.00354 -0.00597 -1.18128 D31 3.09378 -0.00009 -0.00237 -0.00359 -0.00596 3.08782 D32 -0.00641 0.00000 -0.00217 0.00027 -0.00189 -0.00830 D33 -3.12273 0.00001 -0.00202 0.00035 -0.00166 -3.12439 D34 -3.13118 0.00002 -0.00086 0.00039 -0.00047 -3.13165 D35 0.03568 0.00002 -0.00071 0.00048 -0.00024 0.03545 D36 2.92667 -0.00006 -0.00937 -0.00635 -0.01572 2.91095 D37 0.78582 -0.00003 -0.00957 -0.00649 -0.01605 0.76976 D38 -1.24608 -0.00001 -0.01016 -0.00674 -0.01692 -1.26299 D39 -0.23147 -0.00007 -0.01066 -0.00647 -0.01712 -0.24859 D40 -2.37232 -0.00004 -0.01086 -0.00661 -0.01746 -2.38978 D41 1.87897 -0.00002 -0.01145 -0.00687 -0.01833 1.86064 D42 2.78104 0.00005 0.00753 0.00484 0.01237 2.79342 D43 -1.36805 0.00002 0.00753 0.00501 0.01253 -1.35551 D44 0.76874 0.00002 0.00769 0.00447 0.01216 0.78091 D45 -0.38521 0.00004 0.00738 0.00476 0.01215 -0.37306 D46 1.74888 0.00002 0.00739 0.00493 0.01231 1.76119 D47 -2.39751 0.00002 0.00755 0.00439 0.01194 -2.38557 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.043225 0.001800 NO RMS Displacement 0.010241 0.001200 NO Predicted change in Energy=-2.798162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.117135 0.559534 0.210983 2 6 0 1.958602 1.328708 0.120137 3 6 0 1.785590 -1.448255 0.007017 4 6 0 3.028735 -0.836333 0.153097 5 1 0 4.085898 1.041419 0.327202 6 1 0 2.030565 2.415228 0.165633 7 1 0 1.724373 -2.534547 -0.037058 8 1 0 3.930189 -1.442868 0.224160 9 8 0 -2.318514 -0.225288 1.468352 10 16 0 -2.182166 -0.419539 0.021892 11 8 0 -1.646143 1.020188 -0.678047 12 6 0 0.606852 -0.680122 -0.080287 13 6 0 0.699691 0.720540 -0.027849 14 6 0 -0.679146 -1.416175 -0.247394 15 1 0 -0.714619 -2.288005 0.438440 16 1 0 -0.739968 -1.829585 -1.275405 17 6 0 -0.496848 1.631012 -0.090661 18 1 0 -0.769983 1.992909 0.924666 19 1 0 -0.326554 2.502659 -0.756964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393585 0.000000 3 C 2.417815 2.784646 0.000000 4 C 1.399860 2.415299 1.393268 0.000000 5 H 1.088219 2.156570 3.404763 2.161910 0.000000 6 H 2.150881 1.089851 3.874490 3.401345 2.477468 7 H 3.402153 3.873540 1.088907 2.149756 4.300815 8 H 2.161214 3.402882 2.155570 1.088832 2.491294 9 O 5.634110 4.746189 4.524911 5.540427 6.627462 10 S 5.392303 4.495774 4.098972 5.229189 6.443310 11 O 4.867380 3.704925 4.282443 5.098230 5.819559 12 C 2.814801 2.429567 1.409636 2.438111 3.903012 13 C 2.434543 1.405925 2.425710 2.807319 3.419857 14 C 4.304101 3.824549 2.478039 3.774253 5.392176 15 H 4.779388 4.508663 2.672518 4.025105 5.843149 16 H 4.774356 4.382309 2.858052 4.150938 5.839519 17 C 3.781524 2.482954 3.834182 4.310098 4.639374 18 H 4.203997 2.921234 4.383451 4.798977 4.984162 19 H 4.070828 2.714665 4.544727 4.820273 4.772878 6 7 8 9 10 6 H 0.000000 7 H 4.963377 0.000000 8 H 4.300803 2.474998 0.000000 9 O 5.252036 4.893248 6.486663 0.000000 10 S 5.079731 4.442723 6.200726 1.465801 0.000000 11 O 4.021953 4.940383 6.162475 2.571055 1.688210 12 C 3.415937 2.165552 3.423307 3.341096 2.803029 13 C 2.163475 3.412573 3.896147 3.498967 3.099574 14 C 4.710920 2.659305 4.633470 2.655094 1.823422 15 H 5.452601 2.497111 4.725929 2.808558 2.412130 16 H 5.269808 2.846656 4.920224 3.548772 2.398155 17 C 2.658664 4.721078 5.398750 3.032299 2.656638 18 H 2.932158 5.257812 5.864033 2.759337 2.937545 19 H 2.532753 5.486165 5.886395 4.044952 3.548120 11 12 13 14 15 11 O 0.000000 12 C 2.885196 0.000000 13 C 2.452648 1.404715 0.000000 14 C 2.656390 1.491137 2.552439 0.000000 15 H 3.613644 2.144913 3.356940 1.109827 0.000000 16 H 3.049459 2.136234 3.183104 1.109691 1.774276 17 C 1.427938 2.561172 1.504862 3.056656 3.960564 18 H 2.069428 3.170284 2.164751 3.606082 4.308794 19 H 1.986268 3.385149 2.181910 3.967523 4.952782 16 17 18 19 16 H 0.000000 17 C 3.665850 0.000000 18 H 4.410519 1.111963 0.000000 19 H 4.382697 1.110283 1.812279 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 3.087332 0.536838 0.230998 2 6 0 1.938118 1.321054 0.151050 3 6 0 1.743219 -1.445280 -0.101266 4 6 0 2.987955 -0.853621 0.103113 5 1 0 4.057324 1.002810 0.392889 6 1 0 2.018614 2.403313 0.251105 7 1 0 1.673435 -2.527487 -0.199644 8 1 0 3.882078 -1.471870 0.165302 9 8 0 -2.383138 -0.253713 1.322871 10 16 0 -2.214519 -0.378895 -0.127808 11 8 0 -1.649439 1.087673 -0.744179 12 6 0 0.573714 -0.662073 -0.178194 13 6 0 0.677699 0.733397 -0.055412 14 6 0 -0.714467 -1.376260 -0.410609 15 1 0 -0.773791 -2.279947 0.230910 16 1 0 -0.754743 -1.738669 -1.458679 17 6 0 -0.508917 1.657756 -0.101356 18 1 0 -0.802650 1.972667 0.923834 19 1 0 -0.315276 2.558965 -0.720270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2031288 0.7240747 0.6033685 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6896064214 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000259 -0.000649 -0.000326 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) = -0.779525214924E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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 -0.000059188 0.000119184 0.000031288 2 6 0.000159063 0.000029001 0.000023028 3 6 0.000012156 0.000033248 0.000063405 4 6 -0.000092968 -0.000112778 0.000001017 5 1 0.000016931 -0.000009576 -0.000023352 6 1 -0.000007559 0.000007448 0.000012412 7 1 -0.000022443 0.000021208 0.000068965 8 1 0.000009160 0.000009726 -0.000031935 9 8 0.000126229 -0.000200644 -0.000407634 10 16 0.000175382 0.000264060 0.000167662 11 8 -0.000049724 -0.000039037 0.000359933 12 6 0.000206292 0.000108430 -0.000065077 13 6 -0.000155742 -0.000190468 -0.000017447 14 6 -0.000266582 0.000012262 0.000039768 15 1 -0.000010754 -0.000015705 -0.000006125 16 1 0.000044990 0.000043420 0.000025664 17 6 -0.000127973 -0.000126660 -0.000115870 18 1 -0.000003586 0.000011373 -0.000029890 19 1 0.000046316 0.000035509 -0.000095811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407634 RMS 0.000120030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440587 RMS 0.000078264 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -5.29D-06 DEPred=-2.80D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 2.0302D+00 2.2234D-01 Trust test= 1.89D+00 RLast= 7.41D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00385 0.01484 0.01909 0.02048 Eigenvalues --- 0.02061 0.02091 0.02116 0.02135 0.02215 Eigenvalues --- 0.02561 0.04376 0.05694 0.06692 0.07158 Eigenvalues --- 0.07843 0.11050 0.11777 0.12168 0.12426 Eigenvalues --- 0.15927 0.16000 0.16018 0.16055 0.16466 Eigenvalues --- 0.20667 0.21580 0.22006 0.22782 0.24063 Eigenvalues --- 0.24825 0.29950 0.30016 0.32380 0.32664 Eigenvalues --- 0.33331 0.33868 0.34898 0.34962 0.34991 Eigenvalues --- 0.35093 0.37410 0.40229 0.41064 0.42430 Eigenvalues --- 0.45009 0.45558 0.45926 0.50610 0.52224 Eigenvalues --- 0.98266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.11731236D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.33985 -3.15884 0.01385 1.07779 -0.27265 Iteration 1 RMS(Cart)= 0.02160008 RMS(Int)= 0.00027606 Iteration 2 RMS(Cart)= 0.00033524 RMS(Int)= 0.00005599 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63349 -0.00006 0.00030 -0.00006 0.00026 2.63375 R2 2.64535 0.00008 -0.00017 -0.00023 -0.00037 2.64498 R3 2.05644 0.00001 0.00002 -0.00003 -0.00001 2.05642 R4 2.05952 0.00001 -0.00003 0.00001 -0.00002 2.05950 R5 2.65681 0.00012 -0.00036 0.00015 -0.00022 2.65659 R6 2.63290 -0.00007 0.00042 -0.00012 0.00031 2.63320 R7 2.05774 -0.00002 -0.00003 -0.00004 -0.00007 2.05767 R8 2.66383 -0.00008 -0.00043 -0.00018 -0.00063 2.66320 R9 2.05759 0.00000 -0.00001 -0.00005 -0.00006 2.05753 R10 2.76996 -0.00044 -0.00057 -0.00011 -0.00067 2.76929 R11 3.19025 -0.00023 0.00351 0.00014 0.00369 3.19394 R12 3.44577 -0.00018 -0.00067 -0.00009 -0.00078 3.44499 R13 2.69841 -0.00020 -0.00017 -0.00028 -0.00042 2.69799 R14 2.65453 -0.00011 0.00036 0.00001 0.00032 2.65485 R15 2.81784 0.00009 0.00013 -0.00013 -0.00003 2.81781 R16 2.84378 0.00000 0.00008 0.00038 0.00047 2.84425 R17 2.09727 0.00001 0.00048 -0.00037 0.00011 2.09738 R18 2.09701 -0.00004 -0.00092 0.00016 -0.00075 2.09626 R19 2.10131 -0.00002 -0.00016 0.00004 -0.00012 2.10119 R20 2.09813 0.00009 0.00031 0.00002 0.00033 2.09846 A1 2.08883 -0.00001 0.00011 0.00003 0.00014 2.08897 A2 2.09743 0.00002 -0.00029 0.00001 -0.00029 2.09715 A3 2.09693 -0.00001 0.00018 -0.00004 0.00014 2.09707 A4 2.08592 0.00002 -0.00013 -0.00011 -0.00023 2.08569 A5 2.10890 -0.00003 0.00001 0.00003 0.00001 2.10891 A6 2.08837 0.00001 0.00011 0.00008 0.00021 2.08858 A7 2.08581 0.00002 -0.00009 -0.00001 -0.00009 2.08573 A8 2.10978 0.00000 -0.00025 0.00002 -0.00026 2.10952 A9 2.08758 -0.00002 0.00034 -0.00001 0.00035 2.08793 A10 2.09281 0.00001 -0.00004 0.00001 -0.00002 2.09279 A11 2.09495 -0.00002 0.00022 -0.00001 0.00020 2.09515 A12 2.09542 0.00001 -0.00018 0.00000 -0.00018 2.09524 A13 1.90250 0.00009 0.00005 0.00045 0.00056 1.90306 A14 1.87009 -0.00026 0.00341 0.00089 0.00430 1.87439 A15 1.71447 0.00009 -0.00580 -0.00110 -0.00713 1.70734 A16 2.03735 0.00005 -0.00104 0.00045 -0.00069 2.03665 A17 2.07804 0.00004 0.00039 0.00010 0.00054 2.07857 A18 2.04780 0.00002 0.00151 0.00041 0.00208 2.04988 A19 2.15721 -0.00006 -0.00193 -0.00052 -0.00265 2.15456 A20 2.08798 0.00000 -0.00024 -0.00020 -0.00042 2.08756 A21 2.04278 -0.00001 -0.00089 -0.00033 -0.00109 2.04168 A22 2.15216 0.00002 0.00113 0.00052 0.00149 2.15365 A23 2.00925 -0.00002 -0.00374 -0.00138 -0.00537 2.00388 A24 1.88784 -0.00003 0.00116 0.00062 0.00188 1.88972 A25 1.87052 0.00007 0.00121 0.00005 0.00131 1.87183 A26 1.92418 0.00005 0.00126 0.00076 0.00209 1.92627 A27 1.91238 -0.00006 0.00009 -0.00002 0.00013 1.91251 A28 1.85258 0.00000 0.00032 0.00006 0.00036 1.85294 A29 1.98048 0.00005 0.00278 0.00119 0.00383 1.98431 A30 1.89349 -0.00004 -0.00080 -0.00080 -0.00157 1.89192 A31 1.78484 0.00001 -0.00007 -0.00041 -0.00042 1.78442 A32 1.93275 -0.00005 -0.00061 -0.00011 -0.00071 1.93204 A33 1.95851 0.00001 -0.00165 -0.00006 -0.00167 1.95684 A34 1.90724 0.00002 0.00038 0.00014 0.00052 1.90776 D1 3.14147 -0.00002 -0.00071 -0.00020 -0.00091 3.14055 D2 0.00108 -0.00001 -0.00026 -0.00044 -0.00070 0.00038 D3 0.00077 -0.00002 -0.00029 0.00017 -0.00012 0.00064 D4 -3.13962 -0.00001 0.00016 -0.00007 0.00009 -3.13953 D5 -0.00144 0.00001 -0.00104 0.00032 -0.00071 -0.00215 D6 -3.14090 0.00000 -0.00141 0.00045 -0.00096 3.14133 D7 3.13926 0.00001 -0.00146 -0.00004 -0.00150 3.13776 D8 -0.00020 0.00000 -0.00183 0.00009 -0.00175 -0.00194 D9 0.00386 -0.00001 0.00170 0.00031 0.00201 0.00586 D10 3.12152 -0.00002 0.00135 -0.00022 0.00111 3.12264 D11 -3.13653 0.00000 0.00215 0.00007 0.00222 -3.13431 D12 -0.01886 -0.00002 0.00180 -0.00046 0.00133 -0.01753 D13 -3.14137 0.00002 0.00089 -0.00007 0.00081 -3.14056 D14 -0.00191 0.00003 0.00126 -0.00020 0.00106 -0.00085 D15 -0.00316 0.00002 0.00090 -0.00009 0.00081 -0.00236 D16 3.13629 0.00003 0.00127 -0.00022 0.00105 3.13735 D17 0.00804 -0.00004 0.00053 -0.00003 0.00050 0.00854 D18 3.13253 -0.00004 -0.00132 -0.00005 -0.00138 3.13115 D19 -3.13694 -0.00004 0.00054 -0.00005 0.00049 -3.13645 D20 -0.01246 -0.00004 -0.00131 -0.00007 -0.00138 -0.01384 D21 0.88584 -0.00013 -0.00968 -0.00128 -0.01094 0.87490 D22 -1.05850 0.00010 -0.01097 -0.00192 -0.01278 -1.07128 D23 -1.31255 -0.00007 0.03066 0.00854 0.03921 -1.27334 D24 0.84797 -0.00005 0.03057 0.00905 0.03962 0.88759 D25 2.83871 -0.00003 0.03211 0.00944 0.04160 2.88031 D26 0.65778 -0.00001 0.02939 0.00885 0.03821 0.69599 D27 2.81830 0.00001 0.02930 0.00935 0.03862 2.85691 D28 -1.47415 0.00003 0.03084 0.00975 0.04060 -1.43355 D29 0.97460 -0.00015 -0.01237 -0.00594 -0.01836 0.95625 D30 -1.18128 -0.00009 -0.01289 -0.00602 -0.01891 -1.20018 D31 3.08782 -0.00011 -0.01297 -0.00567 -0.01866 3.06915 D32 -0.00830 0.00003 -0.00181 -0.00008 -0.00189 -0.01019 D33 -3.12439 0.00005 -0.00141 0.00050 -0.00090 -3.12529 D34 -3.13165 0.00003 0.00012 -0.00007 0.00006 -3.13159 D35 0.03545 0.00005 0.00053 0.00051 0.00105 0.03650 D36 2.91095 -0.00005 -0.02562 -0.00906 -0.03464 2.87631 D37 0.76976 -0.00003 -0.02540 -0.00946 -0.03483 0.73494 D38 -1.26299 -0.00003 -0.02657 -0.00997 -0.03655 -1.29954 D39 -0.24859 -0.00005 -0.02754 -0.00907 -0.03657 -0.28517 D40 -2.38978 -0.00003 -0.02731 -0.00948 -0.03676 -2.42654 D41 1.86064 -0.00003 -0.02849 -0.00998 -0.03848 1.82216 D42 2.79342 0.00007 0.02067 0.00798 0.02867 2.82209 D43 -1.35551 0.00002 0.02116 0.00770 0.02885 -1.32666 D44 0.78091 0.00002 0.02004 0.00776 0.02783 0.80873 D45 -0.37306 0.00006 0.02028 0.00742 0.02772 -0.34535 D46 1.76119 0.00000 0.02077 0.00714 0.02789 1.78909 D47 -2.38557 0.00000 0.01966 0.00720 0.02687 -2.35871 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.090101 0.001800 NO RMS Displacement 0.021618 0.001200 NO Predicted change in Energy=-2.312397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112714 0.558889 0.221189 2 6 0 1.954292 1.327618 0.123329 3 6 0 1.783356 -1.449581 0.010294 4 6 0 3.025493 -0.836841 0.162926 5 1 0 4.080324 1.041462 0.343901 6 1 0 2.025650 2.414113 0.170047 7 1 0 1.723030 -2.535907 -0.033267 8 1 0 3.926810 -1.442974 0.238537 9 8 0 -2.270834 -0.223975 1.506587 10 16 0 -2.177150 -0.423803 0.057856 11 8 0 -1.658086 1.013368 -0.664468 12 6 0 0.605219 -0.681986 -0.084199 13 6 0 0.696745 0.718976 -0.032967 14 6 0 -0.680960 -1.415695 -0.259849 15 1 0 -0.709228 -2.308790 0.398501 16 1 0 -0.753030 -1.795944 -1.299439 17 6 0 -0.498871 1.630447 -0.104286 18 1 0 -0.759841 2.016072 0.905423 19 1 0 -0.331944 2.486031 -0.792204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393723 0.000000 3 C 2.417772 2.784749 0.000000 4 C 1.399666 2.415351 1.393432 0.000000 5 H 1.088212 2.156514 3.404799 2.161815 0.000000 6 H 2.150856 1.089838 3.874579 3.401241 2.477112 7 H 3.402019 3.873607 1.088872 2.149821 4.300775 8 H 2.161136 3.402981 2.155583 1.088801 2.491403 9 O 5.589966 4.708772 4.491933 5.498374 6.579543 10 S 5.382845 4.487825 4.091465 5.220070 6.433103 11 O 4.873548 3.710613 4.285434 5.103309 5.826401 12 C 2.814350 2.429315 1.409303 2.437781 3.902551 13 C 2.434569 1.405808 2.425950 2.807491 3.419742 14 C 4.303759 3.823237 2.479310 3.775130 5.391843 15 H 4.781450 4.515918 2.664942 4.021228 5.845253 16 H 4.775094 4.371555 2.875521 4.163608 5.840612 17 C 3.781233 2.482242 3.835135 4.310459 4.638622 18 H 4.193834 2.907259 4.390883 4.797829 4.969142 19 H 4.075109 2.721579 4.539553 4.819350 4.779710 6 7 8 9 10 6 H 0.000000 7 H 4.963428 0.000000 8 H 4.300724 2.474879 0.000000 9 O 5.215902 4.864888 6.442415 0.000000 10 S 5.072463 4.436292 6.191097 1.465446 0.000000 11 O 4.028450 4.942440 6.167666 2.572929 1.690160 12 C 3.415860 2.165437 3.422897 3.318442 2.797931 13 C 2.163491 3.412847 3.896288 3.473603 3.094102 14 C 4.709351 2.661838 4.634725 2.658608 1.823011 15 H 5.462377 2.480703 4.718906 2.830711 2.413298 16 H 5.254049 2.877779 4.938711 3.556486 2.398569 17 C 2.657555 4.722330 5.399084 3.028803 2.657603 18 H 2.908294 5.269374 5.862971 2.768088 2.946206 19 H 2.547420 5.478939 5.885278 4.048194 3.548876 11 12 13 14 15 11 O 0.000000 12 C 2.886778 0.000000 13 C 2.455746 1.404884 0.000000 14 C 2.649310 1.491120 2.550759 0.000000 15 H 3.614826 2.146453 3.366050 1.109884 0.000000 16 H 3.019030 2.136013 3.167116 1.109292 1.774240 17 C 1.427714 2.562571 1.505113 3.055543 3.976762 18 H 2.068047 3.181550 2.164412 3.625067 4.354763 19 H 1.985877 3.378740 2.181084 3.953313 4.954839 16 17 18 19 16 H 0.000000 17 C 3.637738 0.000000 18 H 4.403740 1.111901 0.000000 19 H 4.332425 1.110459 1.812704 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 3.079772 0.537550 0.241385 2 6 0 1.930975 1.321755 0.153335 3 6 0 1.739209 -1.444168 -0.106904 4 6 0 2.982121 -0.852425 0.109111 5 1 0 4.047931 1.003565 0.413735 6 1 0 2.010416 2.403667 0.257754 7 1 0 1.670716 -2.526182 -0.207877 8 1 0 3.875894 -1.470561 0.176676 9 8 0 -2.342263 -0.256624 1.345262 10 16 0 -2.212214 -0.382877 -0.108931 11 8 0 -1.661991 1.084190 -0.742658 12 6 0 0.570608 -0.661073 -0.192160 13 6 0 0.672792 0.734445 -0.066524 14 6 0 -0.716763 -1.372003 -0.438519 15 1 0 -0.770019 -2.297333 0.172029 16 1 0 -0.764721 -1.697748 -1.497821 17 6 0 -0.512656 1.660207 -0.121689 18 1 0 -0.796778 1.996161 0.899455 19 1 0 -0.320339 2.548216 -0.760104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1905255 0.7272049 0.6066434 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8253270968 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000369 -0.001403 -0.000564 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779636094660E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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 -0.000076008 0.000206048 0.000070648 2 6 0.000208872 0.000049086 0.000013558 3 6 0.000069225 0.000019869 0.000113555 4 6 -0.000111823 -0.000196944 -0.000030916 5 1 0.000032561 -0.000011869 -0.000049975 6 1 -0.000013762 0.000013702 -0.000010412 7 1 -0.000037279 0.000012590 0.000063704 8 1 0.000020301 0.000008352 -0.000001226 9 8 0.000132363 -0.000243007 -0.000360557 10 16 0.000301902 0.000602875 -0.000181392 11 8 -0.000221212 -0.000345473 0.000606233 12 6 0.000132319 0.000163006 -0.000168828 13 6 -0.000207951 -0.000195669 0.000030576 14 6 -0.000197737 -0.000166293 0.000471022 15 1 -0.000028700 0.000132472 -0.000138843 16 1 0.000004118 -0.000011851 -0.000152419 17 6 -0.000048863 -0.000086163 -0.000218568 18 1 0.000003989 0.000015510 0.000008655 19 1 0.000037682 0.000033757 -0.000064815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606233 RMS 0.000186346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573513 RMS 0.000105996 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.11D-05 DEPred=-2.31D-06 R= 4.80D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.0302D+00 4.6062D-01 Trust test= 4.80D+00 RLast= 1.54D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00372 0.01474 0.01783 0.02034 Eigenvalues --- 0.02057 0.02090 0.02109 0.02135 0.02203 Eigenvalues --- 0.02430 0.04585 0.05632 0.06701 0.07151 Eigenvalues --- 0.07863 0.10848 0.11632 0.12164 0.12451 Eigenvalues --- 0.15917 0.16000 0.16017 0.16056 0.16485 Eigenvalues --- 0.20515 0.21882 0.22005 0.22812 0.24005 Eigenvalues --- 0.24831 0.28922 0.30750 0.32381 0.32686 Eigenvalues --- 0.33327 0.33843 0.34900 0.34962 0.34996 Eigenvalues --- 0.35091 0.39595 0.40356 0.41019 0.43537 Eigenvalues --- 0.45036 0.45738 0.47138 0.51670 0.55412 Eigenvalues --- 0.93284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.93685858D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.17609 -6.56207 1.94619 2.40395 -0.96416 Iteration 1 RMS(Cart)= 0.03409958 RMS(Int)= 0.00066717 Iteration 2 RMS(Cart)= 0.00083807 RMS(Int)= 0.00005837 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63375 -0.00007 -0.00010 0.00006 -0.00003 2.63372 R2 2.64498 0.00017 -0.00007 0.00041 0.00037 2.64536 R3 2.05642 0.00002 0.00000 0.00008 0.00008 2.05650 R4 2.05950 0.00001 0.00001 -0.00001 0.00000 2.05949 R5 2.65659 0.00016 0.00068 -0.00027 0.00039 2.65698 R6 2.63320 -0.00008 -0.00007 0.00011 0.00005 2.63326 R7 2.05767 -0.00001 -0.00012 0.00003 -0.00010 2.05757 R8 2.66320 -0.00003 -0.00048 -0.00011 -0.00060 2.66260 R9 2.05753 0.00001 -0.00008 0.00008 0.00000 2.05753 R10 2.76929 -0.00040 -0.00167 0.00007 -0.00160 2.76769 R11 3.19394 -0.00057 0.00136 -0.00020 0.00121 3.19515 R12 3.44499 -0.00020 -0.00196 0.00059 -0.00133 3.44366 R13 2.69799 -0.00016 -0.00141 0.00047 -0.00097 2.69702 R14 2.65485 -0.00009 -0.00023 0.00019 -0.00012 2.65473 R15 2.81781 0.00009 0.00007 -0.00018 -0.00010 2.81771 R16 2.84425 -0.00002 0.00113 -0.00079 0.00028 2.84453 R17 2.09738 -0.00019 -0.00080 -0.00014 -0.00094 2.09644 R18 2.09626 0.00015 -0.00007 -0.00010 -0.00018 2.09608 R19 2.10119 0.00001 -0.00008 0.00000 -0.00008 2.10111 R20 2.09846 0.00007 0.00092 -0.00012 0.00080 2.09926 A1 2.08897 -0.00001 0.00024 -0.00001 0.00022 2.08920 A2 2.09715 0.00003 0.00008 -0.00011 -0.00004 2.09711 A3 2.09707 -0.00002 -0.00031 0.00013 -0.00019 2.09688 A4 2.08569 0.00004 -0.00011 0.00015 0.00006 2.08575 A5 2.10891 -0.00004 0.00000 -0.00005 -0.00010 2.10881 A6 2.08858 0.00000 0.00011 -0.00009 0.00004 2.08862 A7 2.08573 0.00003 0.00026 0.00013 0.00041 2.08614 A8 2.10952 0.00000 -0.00042 -0.00005 -0.00051 2.10901 A9 2.08793 -0.00003 0.00016 -0.00008 0.00010 2.08803 A10 2.09279 0.00001 -0.00001 -0.00004 -0.00004 2.09275 A11 2.09515 -0.00002 -0.00015 0.00011 -0.00005 2.09511 A12 2.09524 0.00001 0.00016 -0.00007 0.00009 2.09533 A13 1.90306 0.00009 0.00383 0.00047 0.00429 1.90735 A14 1.87439 -0.00036 0.00157 0.00107 0.00262 1.87700 A15 1.70734 0.00018 -0.00565 -0.00137 -0.00708 1.70026 A16 2.03665 0.00011 0.00357 0.00166 0.00507 2.04173 A17 2.07857 0.00004 0.00103 0.00002 0.00107 2.07964 A18 2.04988 0.00001 0.00284 0.00034 0.00331 2.05320 A19 2.15456 -0.00005 -0.00388 -0.00036 -0.00440 2.15016 A20 2.08756 0.00001 -0.00082 0.00015 -0.00062 2.08694 A21 2.04168 -0.00002 -0.00194 -0.00070 -0.00246 2.03922 A22 2.15365 0.00001 0.00271 0.00056 0.00304 2.15669 A23 2.00388 -0.00007 -0.00776 -0.00115 -0.00900 1.99488 A24 1.88972 -0.00002 0.00190 0.00083 0.00281 1.89252 A25 1.87183 0.00005 0.00299 -0.00054 0.00243 1.87426 A26 1.92627 0.00011 0.00365 0.00068 0.00434 1.93062 A27 1.91251 -0.00006 -0.00051 0.00020 -0.00027 1.91224 A28 1.85294 0.00000 0.00027 0.00004 0.00029 1.85323 A29 1.98431 0.00004 0.00685 0.00103 0.00762 1.99193 A30 1.89192 -0.00004 -0.00300 -0.00028 -0.00323 1.88870 A31 1.78442 0.00003 -0.00076 0.00037 -0.00028 1.78413 A32 1.93204 -0.00009 -0.00151 -0.00046 -0.00192 1.93012 A33 1.95684 0.00005 -0.00226 -0.00068 -0.00288 1.95396 A34 1.90776 0.00002 0.00062 0.00008 0.00068 1.90844 D1 3.14055 -0.00002 -0.00270 0.00010 -0.00262 3.13794 D2 0.00038 -0.00001 -0.00233 0.00030 -0.00203 -0.00165 D3 0.00064 -0.00003 -0.00189 -0.00016 -0.00206 -0.00141 D4 -3.13953 -0.00002 -0.00151 0.00004 -0.00147 -3.14100 D5 -0.00215 0.00002 0.00055 0.00028 0.00084 -0.00131 D6 3.14133 0.00001 0.00036 -0.00001 0.00036 -3.14150 D7 3.13776 0.00003 -0.00026 0.00055 0.00028 3.13804 D8 -0.00194 0.00002 -0.00046 0.00025 -0.00020 -0.00215 D9 0.00586 -0.00004 0.00117 -0.00076 0.00039 0.00626 D10 3.12264 -0.00005 -0.00079 -0.00064 -0.00146 3.12117 D11 -3.13431 -0.00002 0.00154 -0.00056 0.00098 -3.13333 D12 -0.01753 -0.00004 -0.00042 -0.00044 -0.00088 -0.01841 D13 -3.14056 0.00000 0.00306 -0.00120 0.00185 -3.13871 D14 -0.00085 0.00002 0.00325 -0.00091 0.00234 0.00148 D15 -0.00236 0.00001 0.00238 -0.00040 0.00198 -0.00038 D16 3.13735 0.00002 0.00257 -0.00011 0.00247 3.13982 D17 0.00854 -0.00006 -0.00350 -0.00006 -0.00358 0.00496 D18 3.13115 -0.00006 -0.00399 -0.00059 -0.00459 3.12655 D19 -3.13645 -0.00005 -0.00418 0.00074 -0.00345 -3.13990 D20 -0.01384 -0.00005 -0.00467 0.00021 -0.00446 -0.01830 D21 0.87490 -0.00015 -0.00481 0.00042 -0.00437 0.87052 D22 -1.07128 0.00015 -0.00525 -0.00030 -0.00543 -1.07671 D23 -1.27334 -0.00013 0.04266 0.00698 0.04963 -1.22371 D24 0.88759 -0.00005 0.04342 0.00770 0.05112 0.93870 D25 2.88031 -0.00004 0.04617 0.00788 0.05407 2.93438 D26 0.69599 -0.00006 0.04494 0.00724 0.05220 0.74819 D27 2.85691 0.00002 0.04570 0.00796 0.05369 2.91060 D28 -1.43355 0.00003 0.04845 0.00814 0.05663 -1.37691 D29 0.95625 -0.00021 -0.03604 -0.00658 -0.04266 0.91359 D30 -1.20018 -0.00009 -0.03658 -0.00649 -0.04302 -1.24321 D31 3.06915 -0.00011 -0.03572 -0.00664 -0.04237 3.02678 D32 -0.01019 0.00007 0.00172 0.00063 0.00238 -0.00781 D33 -3.12529 0.00009 0.00389 0.00053 0.00445 -3.12084 D34 -3.13159 0.00007 0.00214 0.00118 0.00336 -3.12823 D35 0.03650 0.00009 0.00430 0.00108 0.00543 0.04193 D36 2.87631 -0.00003 -0.04843 -0.00806 -0.05642 2.81989 D37 0.73494 -0.00003 -0.04810 -0.00884 -0.05690 0.67804 D38 -1.29954 -0.00006 -0.05026 -0.00940 -0.05963 -1.35918 D39 -0.28517 -0.00002 -0.04886 -0.00860 -0.05741 -0.34257 D40 -2.42654 -0.00003 -0.04853 -0.00939 -0.05788 -2.48442 D41 1.82216 -0.00005 -0.05069 -0.00995 -0.06062 1.76154 D42 2.82209 0.00011 0.04244 0.00724 0.04975 2.87184 D43 -1.32666 0.00002 0.04233 0.00727 0.04959 -1.27707 D44 0.80873 0.00001 0.04044 0.00657 0.04706 0.85579 D45 -0.34535 0.00008 0.04034 0.00736 0.04775 -0.29760 D46 1.78909 0.00000 0.04023 0.00738 0.04759 1.83667 D47 -2.35871 -0.00001 0.03834 0.00668 0.04506 -2.31364 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.133363 0.001800 NO RMS Displacement 0.034137 0.001200 NO Predicted change in Energy=-2.512329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.106104 0.558246 0.234888 2 6 0 1.948464 1.326504 0.125027 3 6 0 1.779150 -1.451503 0.019176 4 6 0 3.019763 -0.837903 0.180748 5 1 0 4.072609 1.041376 0.364286 6 1 0 2.019005 2.413083 0.171042 7 1 0 1.718815 -2.537966 -0.019420 8 1 0 3.920608 -1.443444 0.266085 9 8 0 -2.200262 -0.239559 1.561790 10 16 0 -2.167885 -0.431138 0.110134 11 8 0 -1.679563 1.007384 -0.632166 12 6 0 0.602655 -0.684035 -0.090819 13 6 0 0.692429 0.717058 -0.041794 14 6 0 -0.683778 -1.413467 -0.281349 15 1 0 -0.703185 -2.337863 0.331719 16 1 0 -0.772143 -1.740999 -1.337396 17 6 0 -0.500894 1.630917 -0.123389 18 1 0 -0.736691 2.056288 0.876455 19 1 0 -0.341511 2.458501 -0.847105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393707 0.000000 3 C 2.417939 2.785174 0.000000 4 C 1.399864 2.415666 1.393460 0.000000 5 H 1.088251 2.156510 3.404923 2.161911 0.000000 6 H 2.150879 1.089838 3.874999 3.401546 2.477138 7 H 3.402318 3.873981 1.088821 2.150057 4.301077 8 H 2.161286 3.403214 2.155661 1.088800 2.491401 9 O 5.527628 4.661412 4.436686 5.432674 6.513349 10 S 5.367439 4.475920 4.077806 5.204050 6.416904 11 O 4.884272 3.719914 4.293374 5.113665 5.837941 12 C 2.813646 2.429003 1.408987 2.437177 3.901890 13 C 2.434666 1.406015 2.426383 2.807830 3.419898 14 C 4.303179 3.821162 2.481486 3.776377 5.391318 15 H 4.786178 4.527864 2.654299 4.016592 5.850515 16 H 4.774872 4.353155 2.903995 4.183168 5.840287 17 C 3.780134 2.480672 3.836696 4.310753 4.637059 18 H 4.174063 2.882236 4.401020 4.792837 4.941834 19 H 4.082612 2.733211 4.531641 4.818809 4.791677 6 7 8 9 10 6 H 0.000000 7 H 4.963796 0.000000 8 H 4.300922 2.475355 0.000000 9 O 5.174253 4.810619 6.371282 0.000000 10 S 5.061951 4.422889 6.174045 1.464600 0.000000 11 O 4.037392 4.949135 6.178619 2.576710 1.690803 12 C 3.415663 2.165172 3.422411 3.284055 2.789307 13 C 2.163701 3.413085 3.896627 3.443000 3.085908 14 C 4.706609 2.665625 4.636912 2.659876 1.822307 15 H 5.477921 2.455488 4.709963 2.856080 2.414549 16 H 5.227072 2.928667 4.968059 3.563583 2.399828 17 C 2.654875 4.724140 5.399358 3.037492 2.661854 18 H 2.866839 5.285760 5.857568 2.807603 2.970329 19 H 2.571132 5.467603 5.884728 4.066602 3.549924 11 12 13 14 15 11 O 0.000000 12 C 2.891794 0.000000 13 C 2.461539 1.404821 0.000000 14 C 2.641056 1.491068 2.547639 0.000000 15 H 3.615670 2.149164 3.379318 1.109386 0.000000 16 H 2.978988 2.135696 3.140955 1.109199 1.773964 17 C 1.427203 2.564738 1.505263 3.053960 3.999907 18 H 2.065222 3.199818 2.163123 3.658210 4.427913 19 H 1.985528 3.367335 2.179491 3.928022 4.952326 16 17 18 19 16 H 0.000000 17 C 3.594052 0.000000 18 H 4.395654 1.111858 0.000000 19 H 4.249897 1.110883 1.813450 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 3.069284 0.535263 0.255862 2 6 0 1.922892 1.321564 0.156189 3 6 0 1.730442 -1.443646 -0.115421 4 6 0 2.971345 -0.854386 0.118380 5 1 0 4.035957 0.999219 0.441819 6 1 0 2.002339 2.402823 0.267157 7 1 0 1.660971 -2.525331 -0.218674 8 1 0 3.863370 -1.473946 0.195343 9 8 0 -2.282375 -0.277853 1.375352 10 16 0 -2.207640 -0.385827 -0.083350 11 8 0 -1.683272 1.087483 -0.726163 12 6 0 0.565201 -0.657913 -0.215837 13 6 0 0.666773 0.736927 -0.083071 14 6 0 -0.721720 -1.360620 -0.486612 15 1 0 -0.768583 -2.318526 0.071023 16 1 0 -0.781005 -1.625747 -1.562026 17 6 0 -0.514758 1.667352 -0.147168 18 1 0 -0.776828 2.037037 0.868155 19 1 0 -0.325543 2.533411 -0.816647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1706273 0.7320811 0.6112869 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0011854018 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002681 -0.002196 -0.000511 Ang= -0.40 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) = -0.779885943987E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078648 0.000066141 0.000041935 2 6 0.000177042 -0.000013283 0.000020625 3 6 0.000142950 0.000033805 0.000085704 4 6 -0.000087494 -0.000056014 -0.000055667 5 1 0.000010118 -0.000023046 -0.000039706 6 1 -0.000002478 0.000002693 -0.000032362 7 1 -0.000020913 -0.000002618 0.000020257 8 1 0.000003632 0.000018279 0.000044956 9 8 0.000018596 -0.000125248 -0.000013033 10 16 0.000228776 0.000723507 -0.000506482 11 8 -0.000304041 -0.000536716 0.000602693 12 6 -0.000072814 0.000079348 -0.000111295 13 6 -0.000077689 -0.000101043 0.000049299 14 6 0.000120942 -0.000276957 0.000458297 15 1 -0.000022093 0.000175806 -0.000155654 16 1 -0.000062300 -0.000028572 -0.000200405 17 6 0.000094710 0.000054369 -0.000235284 18 1 -0.000039935 0.000018608 0.000023379 19 1 -0.000028361 -0.000009059 0.000002743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723507 RMS 0.000196505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694275 RMS 0.000091182 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -2.50D-05 DEPred=-2.51D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.0302D+00 7.1546D-01 Trust test= 9.94D-01 RLast= 2.38D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00361 0.01273 0.01538 0.01991 Eigenvalues --- 0.02059 0.02085 0.02097 0.02135 0.02142 Eigenvalues --- 0.02267 0.04529 0.05574 0.06718 0.07168 Eigenvalues --- 0.07887 0.10685 0.11430 0.12160 0.12459 Eigenvalues --- 0.15103 0.15989 0.16001 0.16020 0.16057 Eigenvalues --- 0.20541 0.21714 0.22006 0.22711 0.24004 Eigenvalues --- 0.24827 0.28730 0.31198 0.32382 0.32739 Eigenvalues --- 0.33335 0.33835 0.34897 0.34962 0.34996 Eigenvalues --- 0.35093 0.39155 0.40265 0.41096 0.41557 Eigenvalues --- 0.44245 0.45214 0.45867 0.47882 0.52108 Eigenvalues --- 0.89501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.05461615D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45631 -2.49983 0.06831 1.84899 -0.87378 Iteration 1 RMS(Cart)= 0.02686581 RMS(Int)= 0.00042291 Iteration 2 RMS(Cart)= 0.00053359 RMS(Int)= 0.00004240 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 -0.00008 -0.00045 -0.00008 -0.00054 2.63319 R2 2.64536 0.00000 0.00084 -0.00055 0.00029 2.64565 R3 2.05650 -0.00001 0.00010 -0.00011 0.00000 2.05649 R4 2.05949 0.00000 0.00001 -0.00003 -0.00002 2.05947 R5 2.65698 0.00010 0.00067 0.00014 0.00081 2.65780 R6 2.63326 -0.00009 -0.00045 -0.00003 -0.00046 2.63279 R7 2.05757 0.00000 -0.00009 0.00008 -0.00001 2.05756 R8 2.66260 0.00004 -0.00034 0.00041 0.00007 2.66267 R9 2.05753 0.00000 0.00004 -0.00007 -0.00003 2.05750 R10 2.76769 -0.00003 -0.00132 0.00018 -0.00114 2.76655 R11 3.19515 -0.00069 -0.00281 -0.00094 -0.00375 3.19140 R12 3.44366 0.00001 -0.00084 0.00081 0.00004 3.44370 R13 2.69702 -0.00002 -0.00084 0.00023 -0.00068 2.69634 R14 2.65473 -0.00002 -0.00064 0.00026 -0.00039 2.65434 R15 2.81771 0.00000 -0.00030 -0.00021 -0.00044 2.81727 R16 2.84453 0.00006 -0.00021 0.00058 0.00029 2.84482 R17 2.09644 -0.00023 -0.00185 -0.00003 -0.00188 2.09455 R18 2.09608 0.00020 0.00098 -0.00014 0.00083 2.09692 R19 2.10111 0.00004 0.00008 -0.00001 0.00008 2.10119 R20 2.09926 -0.00001 0.00061 -0.00010 0.00051 2.09978 A1 2.08920 0.00001 0.00013 0.00010 0.00023 2.08943 A2 2.09711 0.00002 0.00028 0.00003 0.00031 2.09742 A3 2.09688 -0.00003 -0.00041 -0.00014 -0.00055 2.09633 A4 2.08575 0.00001 0.00035 -0.00018 0.00018 2.08593 A5 2.10881 -0.00001 -0.00019 0.00018 -0.00003 2.10879 A6 2.08862 0.00000 -0.00016 0.00000 -0.00015 2.08847 A7 2.08614 0.00002 0.00071 -0.00016 0.00055 2.08669 A8 2.10901 0.00001 -0.00038 0.00008 -0.00031 2.10870 A9 2.08803 -0.00002 -0.00033 0.00008 -0.00025 2.08778 A10 2.09275 0.00002 -0.00002 0.00001 -0.00001 2.09274 A11 2.09511 -0.00003 -0.00028 -0.00013 -0.00041 2.09470 A12 2.09533 0.00001 0.00031 0.00011 0.00042 2.09575 A13 1.90735 0.00005 0.00529 0.00074 0.00601 1.91336 A14 1.87700 -0.00018 -0.00108 0.00092 -0.00019 1.87682 A15 1.70026 0.00014 -0.00168 -0.00061 -0.00218 1.69808 A16 2.04173 0.00014 0.00779 0.00145 0.00908 2.05081 A17 2.07964 -0.00001 0.00086 -0.00015 0.00068 2.08032 A18 2.05320 0.00003 0.00220 0.00045 0.00264 2.05584 A19 2.15016 -0.00002 -0.00305 -0.00031 -0.00330 2.14686 A20 2.08694 -0.00002 -0.00036 -0.00023 -0.00056 2.08639 A21 2.03922 0.00004 -0.00213 0.00001 -0.00205 2.03717 A22 2.15669 -0.00002 0.00244 0.00023 0.00258 2.15927 A23 1.99488 -0.00007 -0.00658 -0.00083 -0.00725 1.98762 A24 1.89252 0.00001 0.00206 0.00028 0.00230 1.89482 A25 1.87426 -0.00002 0.00155 -0.00051 0.00098 1.87525 A26 1.93062 0.00009 0.00397 0.00023 0.00415 1.93476 A27 1.91224 0.00000 -0.00060 0.00079 0.00016 1.91239 A28 1.85323 -0.00001 -0.00003 0.00008 0.00006 1.85330 A29 1.99193 0.00000 0.00611 0.00085 0.00676 1.99869 A30 1.88870 -0.00006 -0.00275 -0.00125 -0.00394 1.88476 A31 1.78413 0.00002 0.00008 -0.00055 -0.00039 1.78374 A32 1.93012 -0.00003 -0.00194 0.00056 -0.00133 1.92879 A33 1.95396 0.00008 -0.00182 0.00018 -0.00160 1.95236 A34 1.90844 -0.00001 0.00034 0.00006 0.00038 1.90882 D1 3.13794 -0.00001 -0.00246 0.00048 -0.00198 3.13596 D2 -0.00165 0.00000 -0.00207 0.00052 -0.00154 -0.00319 D3 -0.00141 -0.00001 -0.00257 0.00087 -0.00171 -0.00312 D4 -3.14100 0.00000 -0.00218 0.00091 -0.00127 3.14092 D5 -0.00131 0.00003 0.00238 -0.00018 0.00221 0.00090 D6 -3.14150 0.00003 0.00204 0.00069 0.00273 -3.13877 D7 3.13804 0.00003 0.00250 -0.00056 0.00194 3.13998 D8 -0.00215 0.00003 0.00216 0.00030 0.00246 0.00031 D9 0.00626 -0.00004 -0.00213 0.00010 -0.00203 0.00422 D10 3.12117 -0.00005 -0.00391 0.00070 -0.00321 3.11796 D11 -3.13333 -0.00003 -0.00174 0.00014 -0.00159 -3.13492 D12 -0.01841 -0.00004 -0.00352 0.00075 -0.00277 -0.02118 D13 -3.13871 -0.00001 0.00107 -0.00017 0.00089 -3.13782 D14 0.00148 -0.00001 0.00141 -0.00104 0.00037 0.00185 D15 -0.00038 -0.00001 0.00150 -0.00080 0.00070 0.00032 D16 3.13982 -0.00001 0.00184 -0.00166 0.00018 3.13999 D17 0.00496 -0.00004 -0.00565 0.00141 -0.00425 0.00071 D18 3.12655 -0.00004 -0.00464 0.00119 -0.00345 3.12311 D19 -3.13990 -0.00003 -0.00522 0.00079 -0.00444 3.13885 D20 -0.01830 -0.00004 -0.00420 0.00057 -0.00364 -0.02194 D21 0.87052 -0.00002 0.00667 0.00140 0.00809 0.87862 D22 -1.07671 0.00010 0.00711 0.00044 0.00757 -1.06914 D23 -1.22371 -0.00011 0.02414 0.00364 0.02778 -1.19592 D24 0.93870 -0.00004 0.02626 0.00356 0.02983 0.96854 D25 2.93438 -0.00005 0.02804 0.00353 0.03155 2.96592 D26 0.74819 -0.00005 0.02888 0.00445 0.03337 0.78156 D27 2.91060 0.00002 0.03100 0.00438 0.03542 2.94602 D28 -1.37691 0.00001 0.03278 0.00435 0.03714 -1.33977 D29 0.91359 -0.00014 -0.03822 -0.00598 -0.04422 0.86937 D30 -1.24321 -0.00006 -0.03786 -0.00635 -0.04418 -1.28739 D31 3.02678 -0.00003 -0.03720 -0.00567 -0.04288 2.98391 D32 -0.00781 0.00006 0.00591 -0.00105 0.00487 -0.00294 D33 -3.12084 0.00007 0.00790 -0.00170 0.00621 -3.11462 D34 -3.12823 0.00007 0.00475 -0.00083 0.00395 -3.12428 D35 0.04193 0.00008 0.00674 -0.00147 0.00529 0.04722 D36 2.81989 0.00002 -0.03926 -0.00423 -0.04349 2.77640 D37 0.67804 -0.00001 -0.04023 -0.00417 -0.04439 0.63365 D38 -1.35918 -0.00006 -0.04216 -0.00487 -0.04701 -1.40619 D39 -0.34257 0.00001 -0.03814 -0.00446 -0.04261 -0.38518 D40 -2.48442 -0.00002 -0.03910 -0.00439 -0.04351 -2.52793 D41 1.76154 -0.00006 -0.04104 -0.00510 -0.04612 1.71542 D42 2.87184 0.00010 0.03631 0.00668 0.04303 2.91487 D43 -1.27707 0.00000 0.03566 0.00609 0.04173 -1.23534 D44 0.85579 0.00002 0.03344 0.00670 0.04016 0.89596 D45 -0.29760 0.00009 0.03440 0.00730 0.04174 -0.25586 D46 1.83667 -0.00001 0.03375 0.00671 0.04044 1.87712 D47 -2.31364 0.00001 0.03153 0.00732 0.03887 -2.27477 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.100452 0.001800 NO RMS Displacement 0.026891 0.001200 NO Predicted change in Energy=-3.832200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.101535 0.557733 0.244226 2 6 0 1.945148 1.325857 0.124293 3 6 0 1.775897 -1.452637 0.027150 4 6 0 3.015164 -0.838778 0.195794 5 1 0 4.067622 1.040685 0.377343 6 1 0 2.015510 2.412540 0.167752 7 1 0 1.714810 -2.539226 -0.006181 8 1 0 3.915271 -1.443816 0.291635 9 8 0 -2.151114 -0.264115 1.601190 10 16 0 -2.159975 -0.437029 0.147468 11 8 0 -1.697598 1.005950 -0.598269 12 6 0 0.600878 -0.684926 -0.096575 13 6 0 0.689671 0.716072 -0.049001 14 6 0 -0.685584 -1.410729 -0.298588 15 1 0 -0.699655 -2.356893 0.278563 16 1 0 -0.786848 -1.697774 -1.365665 17 6 0 -0.501549 1.632350 -0.136788 18 1 0 -0.714183 2.090910 0.853580 19 1 0 -0.351310 2.435306 -0.890015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393423 0.000000 3 C 2.417856 2.785339 0.000000 4 C 1.400018 2.415718 1.393215 0.000000 5 H 1.088250 2.156445 3.404600 2.161715 0.000000 6 H 2.150722 1.089826 3.875149 3.401642 2.477313 7 H 3.402479 3.874138 1.088815 2.150171 4.300998 8 H 2.161160 3.403010 2.155679 1.088783 2.490643 9 O 5.486995 4.635580 4.394497 5.384776 6.470934 10 S 5.355595 4.467699 4.066574 5.190935 6.404643 11 O 4.893094 3.727470 4.301275 5.122859 5.847289 12 C 2.813118 2.428805 1.409027 2.436786 3.901365 13 C 2.434777 1.406445 2.426723 2.808096 3.420189 14 C 4.302530 3.819487 2.483295 3.777179 5.390667 15 H 4.790123 4.536676 2.647498 4.013902 5.854933 16 H 4.774786 4.338908 2.927061 4.198967 5.839787 17 C 3.779177 2.479602 3.838070 4.310958 4.635916 18 H 4.157120 2.861679 4.409106 4.787879 4.918886 19 H 4.090711 2.744707 4.525738 4.819934 4.803970 6 7 8 9 10 6 H 0.000000 7 H 4.963936 0.000000 8 H 4.300688 2.476014 0.000000 9 O 5.155579 4.764991 6.317251 0.000000 10 S 5.055209 4.410986 6.159790 1.463996 0.000000 11 O 4.043817 4.956144 6.188504 2.579992 1.688817 12 C 3.415457 2.165050 3.422253 3.260821 2.782683 13 C 2.163985 3.413167 3.896876 3.428405 3.080378 14 C 4.704336 2.668501 4.638677 2.659259 1.822330 15 H 5.489253 2.438025 4.704405 2.869808 2.415698 16 H 5.205695 2.968927 4.992099 3.566347 2.400944 17 C 2.652739 4.725606 5.399503 3.055850 2.667116 18 H 2.832849 5.298807 5.851659 2.858293 2.996562 19 H 2.592533 5.458570 5.886221 4.090511 3.549359 11 12 13 14 15 11 O 0.000000 12 C 2.897197 0.000000 13 C 2.466735 1.404615 0.000000 14 C 2.637104 1.490834 2.544977 0.000000 15 H 3.615721 2.151184 3.388310 1.108390 0.000000 16 H 2.954401 2.135938 3.120956 1.109640 1.773563 17 C 1.426841 2.566463 1.505416 3.052930 4.015697 18 H 2.062064 3.215190 2.162323 3.686433 4.484842 19 H 1.985112 3.357389 2.178695 3.905575 4.944906 16 17 18 19 16 H 0.000000 17 C 3.561076 0.000000 18 H 4.391407 1.111899 0.000000 19 H 4.183096 1.111153 1.813949 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 3.062426 0.530926 0.266579 2 6 0 1.919344 1.320404 0.158327 3 6 0 1.722577 -1.443716 -0.122805 4 6 0 2.962213 -0.858369 0.125628 5 1 0 4.028794 0.991537 0.462176 6 1 0 2.000282 2.401061 0.273867 7 1 0 1.650569 -2.525049 -0.227933 8 1 0 3.851799 -1.480171 0.211911 9 8 0 -2.241744 -0.306258 1.394414 10 16 0 -2.203579 -0.385792 -0.066922 11 8 0 -1.700341 1.095635 -0.702713 12 6 0 0.560999 -0.654161 -0.235479 13 6 0 0.663712 0.739634 -0.095015 14 6 0 -0.725924 -1.348456 -0.525944 15 1 0 -0.769938 -2.329297 -0.011608 16 1 0 -0.794389 -1.565360 -1.612023 17 6 0 -0.513616 1.675358 -0.162823 18 1 0 -0.754361 2.072473 0.847454 19 1 0 -0.329184 2.522743 -0.857507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1555496 0.7355419 0.6143117 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0931497338 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003573 -0.001600 -0.000140 Ang= -0.45 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) = -0.780057422625E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031212 0.000009075 0.000002608 2 6 -0.000076760 -0.000007243 0.000002065 3 6 -0.000019667 0.000007966 0.000011422 4 6 0.000010977 -0.000020034 -0.000014723 5 1 0.000005824 0.000010605 -0.000005019 6 1 -0.000000506 0.000003882 -0.000022818 7 1 -0.000002623 -0.000006687 -0.000021417 8 1 0.000003096 -0.000012200 0.000022623 9 8 -0.000052406 0.000020012 0.000198838 10 16 0.000002337 0.000304359 -0.000317072 11 8 -0.000208696 -0.000363801 0.000212652 12 6 -0.000129920 -0.000074744 0.000050849 13 6 0.000026887 0.000107783 0.000009492 14 6 0.000252762 -0.000057048 -0.000089824 15 1 -0.000003648 0.000009500 -0.000001377 16 1 -0.000044188 0.000004002 0.000000017 17 6 0.000242247 0.000090327 -0.000093007 18 1 -0.000026235 0.000012171 0.000009807 19 1 -0.000010694 -0.000037924 0.000044882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363801 RMS 0.000107765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310433 RMS 0.000049199 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.71D-05 DEPred=-3.83D-06 R= 4.47D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.0302D+00 5.5983D-01 Trust test= 4.47D+00 RLast= 1.87D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00328 0.00931 0.01512 0.01933 Eigenvalues --- 0.02055 0.02068 0.02095 0.02120 0.02135 Eigenvalues --- 0.02223 0.04344 0.05535 0.06723 0.07158 Eigenvalues --- 0.07896 0.10772 0.11278 0.12096 0.12497 Eigenvalues --- 0.14348 0.15977 0.16000 0.16020 0.16058 Eigenvalues --- 0.20669 0.21562 0.22005 0.22709 0.24016 Eigenvalues --- 0.24825 0.29088 0.31020 0.31385 0.32384 Eigenvalues --- 0.32864 0.33395 0.34065 0.34903 0.34962 Eigenvalues --- 0.34999 0.35093 0.40327 0.40901 0.41156 Eigenvalues --- 0.44234 0.45189 0.45859 0.47957 0.52109 Eigenvalues --- 0.90764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.06736053D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66453 -0.63866 -0.76427 2.16681 -1.42840 Iteration 1 RMS(Cart)= 0.01771877 RMS(Int)= 0.00022422 Iteration 2 RMS(Cart)= 0.00023088 RMS(Int)= 0.00013135 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 0.00004 -0.00012 0.00007 -0.00001 2.63318 R2 2.64565 0.00004 0.00013 0.00007 0.00027 2.64592 R3 2.05649 0.00001 0.00001 0.00004 0.00004 2.05654 R4 2.05947 0.00000 -0.00001 0.00001 0.00000 2.05947 R5 2.65780 -0.00005 0.00032 -0.00023 0.00005 2.65785 R6 2.63279 0.00002 -0.00003 -0.00004 -0.00004 2.63276 R7 2.05756 0.00001 0.00005 -0.00005 0.00000 2.05756 R8 2.66267 -0.00001 0.00015 -0.00038 -0.00026 2.66242 R9 2.05750 0.00001 0.00000 0.00002 0.00002 2.05752 R10 2.76655 0.00020 -0.00045 0.00010 -0.00034 2.76621 R11 3.19140 -0.00031 -0.00147 -0.00056 -0.00198 3.18943 R12 3.44370 0.00013 0.00041 0.00019 0.00057 3.44427 R13 2.69634 0.00015 -0.00009 0.00030 0.00026 2.69660 R14 2.65434 0.00005 0.00008 -0.00009 -0.00011 2.65423 R15 2.81727 -0.00008 -0.00025 -0.00042 -0.00072 2.81655 R16 2.84482 -0.00007 0.00009 -0.00029 -0.00019 2.84464 R17 2.09455 -0.00001 -0.00105 0.00022 -0.00082 2.09373 R18 2.09692 0.00000 0.00038 -0.00031 0.00007 2.09699 R19 2.10119 0.00002 0.00007 -0.00001 0.00006 2.10124 R20 2.09978 -0.00006 0.00016 -0.00013 0.00003 2.09981 A1 2.08943 -0.00001 0.00015 -0.00008 0.00009 2.08952 A2 2.09742 0.00000 0.00007 -0.00006 0.00000 2.09742 A3 2.09633 0.00001 -0.00022 0.00014 -0.00009 2.09624 A4 2.08593 0.00000 0.00005 0.00001 0.00010 2.08603 A5 2.10879 0.00000 0.00001 -0.00003 -0.00009 2.10869 A6 2.08847 0.00000 -0.00006 0.00001 0.00000 2.08847 A7 2.08669 0.00000 0.00022 0.00004 0.00031 2.08700 A8 2.10870 0.00001 -0.00016 0.00002 -0.00023 2.10847 A9 2.08778 -0.00001 -0.00006 -0.00006 -0.00007 2.08771 A10 2.09274 -0.00001 -0.00002 -0.00002 -0.00003 2.09271 A11 2.09470 0.00001 -0.00015 0.00013 -0.00003 2.09466 A12 2.09575 0.00000 0.00017 -0.00010 0.00006 2.09581 A13 1.91336 0.00001 0.00290 0.00030 0.00334 1.91669 A14 1.87682 0.00006 0.00111 0.00040 0.00150 1.87832 A15 1.69808 -0.00003 -0.00251 -0.00030 -0.00333 1.69475 A16 2.05081 0.00010 0.00461 0.00057 0.00489 2.05570 A17 2.08032 -0.00001 0.00029 0.00006 0.00043 2.08075 A18 2.05584 -0.00001 0.00173 -0.00012 0.00197 2.05781 A19 2.14686 0.00003 -0.00202 0.00004 -0.00242 2.14445 A20 2.08639 0.00002 -0.00027 0.00004 -0.00017 2.08622 A21 2.03717 0.00001 -0.00115 0.00000 -0.00083 2.03634 A22 2.15927 -0.00003 0.00140 -0.00003 0.00099 2.16026 A23 1.98762 0.00000 -0.00449 -0.00020 -0.00522 1.98240 A24 1.89482 -0.00001 0.00173 -0.00031 0.00164 1.89646 A25 1.87525 -0.00003 0.00006 0.00016 0.00032 1.87557 A26 1.93476 0.00001 0.00256 -0.00022 0.00251 1.93728 A27 1.91239 0.00003 0.00032 0.00044 0.00087 1.91326 A28 1.85330 0.00000 0.00006 0.00016 0.00016 1.85346 A29 1.99869 -0.00003 0.00378 0.00020 0.00360 2.00228 A30 1.88476 -0.00004 -0.00225 -0.00035 -0.00249 1.88227 A31 1.78374 0.00004 -0.00016 0.00004 0.00000 1.78374 A32 1.92879 0.00003 -0.00071 0.00012 -0.00053 1.92826 A33 1.95236 0.00001 -0.00095 -0.00004 -0.00088 1.95149 A34 1.90882 -0.00001 0.00022 0.00002 0.00022 1.90904 D1 3.13596 0.00001 -0.00076 0.00038 -0.00039 3.13556 D2 -0.00319 0.00000 -0.00042 -0.00021 -0.00063 -0.00383 D3 -0.00312 0.00000 -0.00056 0.00038 -0.00019 -0.00331 D4 3.14092 0.00000 -0.00022 -0.00020 -0.00042 3.14049 D5 0.00090 0.00001 0.00100 0.00012 0.00113 0.00203 D6 -3.13877 0.00001 0.00143 -0.00025 0.00119 -3.13758 D7 3.13998 0.00001 0.00081 0.00011 0.00092 3.14090 D8 0.00031 0.00001 0.00124 -0.00025 0.00098 0.00129 D9 0.00422 -0.00002 -0.00109 0.00032 -0.00078 0.00345 D10 3.11796 -0.00001 -0.00156 0.00057 -0.00102 3.11694 D11 -3.13492 -0.00002 -0.00075 -0.00027 -0.00102 -3.13594 D12 -0.02118 -0.00001 -0.00122 -0.00001 -0.00126 -0.02244 D13 -3.13782 -0.00002 -0.00017 -0.00058 -0.00075 -3.13857 D14 0.00185 -0.00002 -0.00060 -0.00021 -0.00081 0.00104 D15 0.00032 -0.00001 -0.00009 -0.00014 -0.00022 0.00010 D16 3.13999 -0.00001 -0.00052 0.00023 -0.00028 3.13971 D17 0.00071 0.00000 -0.00142 0.00024 -0.00119 -0.00047 D18 3.12311 -0.00003 -0.00146 -0.00032 -0.00180 3.12131 D19 3.13885 0.00001 -0.00133 0.00068 -0.00066 3.13820 D20 -0.02194 -0.00001 -0.00138 0.00012 -0.00126 -0.02320 D21 0.87862 0.00007 0.00242 0.00079 0.00325 0.88187 D22 -1.06914 0.00002 0.00149 0.00039 0.00212 -1.06702 D23 -1.19592 -0.00002 0.02058 0.00084 0.02144 -1.17448 D24 0.96854 -0.00001 0.02208 0.00018 0.02228 0.99081 D25 2.96592 -0.00003 0.02304 0.00030 0.02345 2.98937 D26 0.78156 0.00000 0.02308 0.00116 0.02414 0.80571 D27 2.94602 0.00000 0.02458 0.00050 0.02498 2.97100 D28 -1.33977 -0.00001 0.02554 0.00062 0.02615 -1.31363 D29 0.86937 0.00000 -0.02506 -0.00175 -0.02691 0.84246 D30 -1.28739 0.00001 -0.02503 -0.00178 -0.02681 -1.31420 D31 2.98391 0.00002 -0.02433 -0.00167 -0.02608 2.95783 D32 -0.00294 0.00001 0.00198 -0.00033 0.00167 -0.00128 D33 -3.11462 0.00001 0.00253 -0.00061 0.00196 -3.11266 D34 -3.12428 0.00004 0.00199 0.00027 0.00226 -3.12203 D35 0.04722 0.00003 0.00254 -0.00001 0.00255 0.04977 D36 2.77640 0.00001 -0.02723 -0.00091 -0.02806 2.74834 D37 0.63365 0.00001 -0.02819 -0.00019 -0.02830 0.60535 D38 -1.40619 -0.00001 -0.02996 -0.00052 -0.03052 -1.43671 D39 -0.38518 -0.00001 -0.02725 -0.00150 -0.02865 -0.41383 D40 -2.52793 -0.00001 -0.02821 -0.00078 -0.02890 -2.55683 D41 1.71542 -0.00004 -0.02998 -0.00111 -0.03112 1.68430 D42 2.91487 0.00005 0.02638 0.00164 0.02805 2.94292 D43 -1.23534 0.00000 0.02561 0.00141 0.02698 -1.20836 D44 0.89596 0.00001 0.02474 0.00149 0.02627 0.92223 D45 -0.25586 0.00005 0.02586 0.00191 0.02777 -0.22809 D46 1.87712 0.00001 0.02509 0.00168 0.02670 1.90381 D47 -2.27477 0.00002 0.02421 0.00175 0.02599 -2.24878 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.066421 0.001800 NO RMS Displacement 0.017731 0.001200 NO Predicted change in Energy=-1.480602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.098432 0.557359 0.251285 2 6 0 1.942692 1.325413 0.124899 3 6 0 1.773722 -1.453435 0.031498 4 6 0 3.012145 -0.839387 0.205411 5 1 0 4.064028 1.040441 0.387648 6 1 0 2.012898 2.412169 0.166745 7 1 0 1.712418 -2.540051 -0.000554 8 1 0 3.911680 -1.444289 0.307419 9 8 0 -2.117036 -0.276431 1.627529 10 16 0 -2.153911 -0.441151 0.173479 11 8 0 -1.708106 1.003098 -0.577503 12 6 0 0.599745 -0.685647 -0.099838 13 6 0 0.687981 0.715357 -0.053151 14 6 0 -0.686672 -1.408562 -0.309544 15 1 0 -0.697294 -2.368608 0.243414 16 1 0 -0.797543 -1.668252 -1.382694 17 6 0 -0.502145 1.632365 -0.146289 18 1 0 -0.701035 2.112734 0.836604 19 1 0 -0.358308 2.418359 -0.918445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393419 0.000000 3 C 2.417945 2.785546 0.000000 4 C 1.400161 2.415899 1.393195 0.000000 5 H 1.088273 2.156458 3.404667 2.161809 0.000000 6 H 2.150779 1.089825 3.875357 3.401853 2.477412 7 H 3.402706 3.874348 1.088816 2.150342 4.301243 8 H 2.161277 3.403156 2.155708 1.088795 2.490689 9 O 5.458055 4.615755 4.366996 5.352368 6.440265 10 S 5.346979 4.461531 4.058470 5.181482 6.395604 11 O 4.897793 3.731699 4.304482 5.127229 5.852387 12 C 2.812791 2.428657 1.408890 2.436491 3.901061 13 C 2.434732 1.406474 2.426862 2.808171 3.420187 14 C 4.301906 3.817972 2.484324 3.777617 5.390069 15 H 4.792586 4.541955 2.643552 4.012468 5.857696 16 H 4.775129 4.329405 2.942361 4.209848 5.840034 17 C 3.778605 2.478909 3.838403 4.310857 4.635234 18 H 4.147016 2.848805 4.414769 4.785513 4.904814 19 H 4.096418 2.752762 4.520922 4.820365 4.812649 6 7 8 9 10 6 H 0.000000 7 H 4.964147 0.000000 8 H 4.300864 2.476347 0.000000 9 O 5.139924 4.737019 6.281083 0.000000 10 S 5.050127 4.402745 6.149440 1.463815 0.000000 11 O 4.047871 4.958503 6.193123 2.581974 1.687772 12 C 3.415338 2.164881 3.422032 3.245329 2.777967 13 C 2.164008 3.413197 3.896962 3.417082 3.076560 14 C 4.702395 2.670463 4.639694 2.660811 1.822631 15 H 5.496075 2.428090 4.701180 2.882473 2.416964 16 H 5.191259 2.995037 5.008335 3.569268 2.401497 17 C 2.651702 4.725947 5.399398 3.065584 2.670216 18 H 2.811370 5.307918 5.848896 2.887687 3.012128 19 H 2.607737 5.451262 5.886900 4.103291 3.548702 11 12 13 14 15 11 O 0.000000 12 C 2.899345 0.000000 13 C 2.469609 1.404556 0.000000 14 C 2.632723 1.490454 2.542919 0.000000 15 H 3.614422 2.152322 3.393785 1.107955 0.000000 16 H 2.934888 2.136269 3.107419 1.109677 1.773352 17 C 1.426977 2.567002 1.505316 3.050892 4.024641 18 H 2.060384 3.224886 2.161873 3.703159 4.520434 19 H 1.985235 3.350050 2.177997 3.888947 4.937599 16 17 18 19 16 H 0.000000 17 C 3.536952 0.000000 18 H 4.385254 1.111931 0.000000 19 H 4.136284 1.111171 1.814128 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 3.057297 0.528572 0.274145 2 6 0 1.916105 1.319962 0.160131 3 6 0 1.717318 -1.443471 -0.128297 4 6 0 2.955985 -0.860479 0.130193 5 1 0 4.023107 0.987377 0.476744 6 1 0 1.997779 2.400270 0.278377 7 1 0 1.644191 -2.524431 -0.236458 8 1 0 3.843981 -1.483774 0.222075 9 8 0 -2.213719 -0.321369 1.407439 10 16 0 -2.200474 -0.386737 -0.054855 11 8 0 -1.710798 1.098474 -0.689631 12 6 0 0.558077 -0.651749 -0.247901 13 6 0 0.661358 0.741466 -0.102780 14 6 0 -0.728572 -1.340234 -0.551174 15 1 0 -0.770484 -2.335257 -0.065647 16 1 0 -0.804047 -1.525063 -1.642745 17 6 0 -0.513602 1.679698 -0.174691 18 1 0 -0.741792 2.095242 0.831113 19 1 0 -0.332804 2.514008 -0.885985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1458116 0.7379813 0.6166276 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1743727081 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001960 -0.001087 -0.000165 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) = -0.780076148282E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.000027454 -0.000081512 -0.000000650 2 6 -0.000033876 -0.000009565 -0.000015790 3 6 0.000000705 -0.000017264 -0.000016357 4 6 0.000039189 0.000083583 -0.000000790 5 1 -0.000009350 0.000002020 0.000003606 6 1 0.000008662 -0.000000755 -0.000000290 7 1 0.000009548 -0.000006588 -0.000001068 8 1 -0.000004291 -0.000001919 0.000009112 9 8 -0.000023033 0.000017750 0.000106307 10 16 -0.000076234 0.000083701 -0.000149332 11 8 -0.000100797 -0.000076431 0.000077395 12 6 -0.000060625 -0.000127790 -0.000005950 13 6 0.000048978 0.000164545 0.000023011 14 6 0.000117969 -0.000061580 -0.000074332 15 1 0.000001168 -0.000030320 0.000026296 16 1 -0.000022437 0.000003353 0.000033679 17 6 0.000122285 0.000076445 -0.000034284 18 1 -0.000033030 0.000006244 -0.000006360 19 1 -0.000012284 -0.000023918 0.000025795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164545 RMS 0.000057541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148822 RMS 0.000029861 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.87D-06 DEPred=-1.48D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.0302D+00 3.6988D-01 Trust test= 1.26D+00 RLast= 1.23D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00307 0.00899 0.01508 0.01913 Eigenvalues --- 0.02052 0.02061 0.02096 0.02119 0.02135 Eigenvalues --- 0.02204 0.04332 0.05512 0.06721 0.07144 Eigenvalues --- 0.07865 0.10679 0.11247 0.12104 0.12511 Eigenvalues --- 0.14265 0.15984 0.16000 0.16023 0.16059 Eigenvalues --- 0.20657 0.21537 0.22005 0.22715 0.23963 Eigenvalues --- 0.24825 0.28642 0.30358 0.30983 0.32388 Eigenvalues --- 0.32724 0.33382 0.33913 0.34903 0.34962 Eigenvalues --- 0.34998 0.35093 0.39962 0.40841 0.41437 Eigenvalues --- 0.44183 0.45143 0.45871 0.48052 0.52109 Eigenvalues --- 0.89894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.77219122D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77394 0.39321 -0.41662 0.10032 0.14915 Iteration 1 RMS(Cart)= 0.01156289 RMS(Int)= 0.00016673 Iteration 2 RMS(Cart)= 0.00009554 RMS(Int)= 0.00014780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 0.00003 -0.00012 0.00007 -0.00009 2.63309 R2 2.64592 -0.00006 -0.00005 0.00003 -0.00010 2.64583 R3 2.05654 -0.00001 -0.00003 0.00001 -0.00001 2.05653 R4 2.05947 0.00000 0.00000 0.00001 0.00001 2.05948 R5 2.65785 -0.00002 0.00006 -0.00004 0.00006 2.65791 R6 2.63276 0.00004 -0.00013 0.00007 -0.00009 2.63266 R7 2.05756 0.00001 0.00003 0.00000 0.00003 2.05759 R8 2.66242 0.00003 0.00031 0.00000 0.00035 2.66276 R9 2.05752 0.00000 0.00000 0.00002 0.00002 2.05754 R10 2.76621 0.00011 0.00039 0.00000 0.00039 2.76660 R11 3.18943 -0.00005 -0.00103 -0.00017 -0.00130 3.18813 R12 3.44427 0.00012 0.00033 0.00031 0.00066 3.44493 R13 2.69660 0.00010 0.00013 0.00019 0.00028 2.69688 R14 2.65423 0.00015 -0.00006 0.00019 0.00027 2.65449 R15 2.81655 0.00001 0.00012 -0.00003 0.00014 2.81669 R16 2.84464 0.00002 -0.00005 -0.00014 -0.00018 2.84445 R17 2.09373 0.00004 0.00009 0.00039 0.00048 2.09421 R18 2.09699 -0.00003 0.00028 -0.00039 -0.00011 2.09688 R19 2.10124 0.00000 0.00004 -0.00007 -0.00003 2.10121 R20 2.09981 -0.00004 -0.00017 -0.00001 -0.00018 2.09963 A1 2.08952 0.00002 -0.00006 -0.00001 -0.00009 2.08942 A2 2.09742 -0.00002 0.00011 -0.00005 0.00006 2.09748 A3 2.09624 0.00000 -0.00005 0.00007 0.00003 2.09627 A4 2.08603 -0.00002 0.00003 -0.00002 -0.00005 2.08598 A5 2.10869 0.00001 0.00004 0.00002 0.00016 2.10885 A6 2.08847 0.00000 -0.00007 0.00000 -0.00011 2.08836 A7 2.08700 -0.00001 -0.00007 -0.00003 -0.00015 2.08685 A8 2.10847 0.00000 0.00017 0.00002 0.00029 2.10876 A9 2.08771 0.00001 -0.00010 0.00001 -0.00015 2.08756 A10 2.09271 0.00001 0.00002 0.00001 0.00001 2.09272 A11 2.09466 0.00000 -0.00008 0.00005 -0.00003 2.09464 A12 2.09581 -0.00001 0.00006 -0.00005 0.00002 2.09582 A13 1.91669 -0.00002 -0.00091 0.00022 -0.00081 1.91588 A14 1.87832 0.00003 -0.00166 -0.00008 -0.00173 1.87659 A15 1.69475 0.00000 0.00322 0.00024 0.00398 1.69873 A16 2.05570 0.00005 -0.00075 0.00071 0.00030 2.05599 A17 2.08075 -0.00003 -0.00033 -0.00004 -0.00046 2.08029 A18 2.05781 0.00002 -0.00114 -0.00009 -0.00165 2.05616 A19 2.14445 0.00001 0.00149 0.00013 0.00212 2.14657 A20 2.08622 -0.00002 0.00016 0.00000 0.00010 2.08631 A21 2.03634 0.00004 0.00062 -0.00006 0.00017 2.03651 A22 2.16026 -0.00002 -0.00077 0.00007 -0.00025 2.16001 A23 1.98240 0.00000 0.00302 0.00021 0.00379 1.98619 A24 1.89646 0.00001 -0.00097 -0.00026 -0.00148 1.89499 A25 1.87557 -0.00002 -0.00071 0.00006 -0.00074 1.87483 A26 1.93728 0.00001 -0.00127 -0.00035 -0.00180 1.93548 A27 1.91326 0.00001 -0.00012 0.00030 0.00004 1.91330 A28 1.85346 0.00000 -0.00015 0.00005 -0.00004 1.85342 A29 2.00228 -0.00001 -0.00216 0.00017 -0.00154 2.00075 A30 1.88227 -0.00003 0.00094 -0.00022 0.00060 1.88287 A31 1.78374 0.00001 0.00007 -0.00002 -0.00011 1.78363 A32 1.92826 0.00003 0.00048 0.00028 0.00068 1.92894 A33 1.95149 0.00001 0.00090 -0.00027 0.00050 1.95199 A34 1.90904 -0.00001 -0.00023 0.00003 -0.00017 1.90887 D1 3.13556 0.00000 0.00055 0.00003 0.00060 3.13616 D2 -0.00383 0.00000 0.00050 0.00007 0.00057 -0.00326 D3 -0.00331 0.00000 0.00029 0.00008 0.00037 -0.00293 D4 3.14049 0.00001 0.00024 0.00011 0.00034 3.14084 D5 0.00203 0.00000 0.00001 -0.00031 -0.00031 0.00172 D6 -3.13758 0.00000 0.00024 -0.00043 -0.00019 -3.13777 D7 3.14090 0.00000 0.00027 -0.00036 -0.00009 3.14082 D8 0.00129 0.00000 0.00050 -0.00048 0.00003 0.00132 D9 0.00345 -0.00001 -0.00056 0.00037 -0.00018 0.00327 D10 3.11694 -0.00001 -0.00011 0.00075 0.00069 3.11763 D11 -3.13594 0.00000 -0.00061 0.00041 -0.00021 -3.13614 D12 -0.02244 0.00000 -0.00016 0.00079 0.00066 -0.02178 D13 -3.13857 0.00000 -0.00026 0.00012 -0.00013 -3.13870 D14 0.00104 -0.00001 -0.00050 0.00024 -0.00025 0.00080 D15 0.00010 0.00000 -0.00045 0.00011 -0.00034 -0.00023 D16 3.13971 -0.00001 -0.00068 0.00023 -0.00045 3.13926 D17 -0.00047 0.00000 0.00038 0.00032 0.00072 0.00025 D18 3.12131 0.00000 0.00118 0.00033 0.00154 3.12285 D19 3.13820 0.00000 0.00019 0.00031 0.00051 3.13871 D20 -0.02320 -0.00001 0.00100 0.00032 0.00133 -0.02187 D21 0.88187 0.00004 0.00334 0.00132 0.00462 0.88649 D22 -1.06702 0.00001 0.00405 0.00124 0.00500 -1.06201 D23 -1.17448 -0.00001 -0.01843 -0.00126 -0.01970 -1.19418 D24 0.99081 0.00000 -0.01871 -0.00177 -0.02048 0.97033 D25 2.98937 -0.00001 -0.01972 -0.00181 -0.02165 2.96773 D26 0.80571 -0.00002 -0.01860 -0.00095 -0.01946 0.78624 D27 2.97100 -0.00001 -0.01888 -0.00145 -0.02025 2.95076 D28 -1.31363 -0.00002 -0.01989 -0.00150 -0.02141 -1.33503 D29 0.84246 0.00000 0.01207 -0.00141 0.01076 0.85321 D30 -1.31420 -0.00001 0.01223 -0.00172 0.01048 -1.30371 D31 2.95783 0.00001 0.01208 -0.00166 0.01049 2.96831 D32 -0.00128 0.00000 0.00012 -0.00056 -0.00046 -0.00174 D33 -3.11266 0.00000 -0.00038 -0.00096 -0.00141 -3.11407 D34 -3.12203 0.00001 -0.00070 -0.00056 -0.00128 -3.12330 D35 0.04977 0.00001 -0.00120 -0.00097 -0.00222 0.04755 D36 2.74834 0.00002 0.01831 0.00082 0.01902 2.76736 D37 0.60535 0.00001 0.01836 0.00128 0.01955 0.62489 D38 -1.43671 0.00000 0.01937 0.00124 0.02064 -1.41607 D39 -0.41383 0.00002 0.01913 0.00083 0.01983 -0.39400 D40 -2.55683 0.00000 0.01918 0.00128 0.02036 -2.53647 D41 1.68430 -0.00001 0.02019 0.00125 0.02145 1.70576 D42 2.94292 0.00002 -0.01584 0.00095 -0.01496 2.92796 D43 -1.20836 -0.00001 -0.01580 0.00100 -0.01476 -1.22312 D44 0.92223 0.00001 -0.01512 0.00105 -0.01414 0.90809 D45 -0.22809 0.00002 -0.01535 0.00134 -0.01404 -0.24213 D46 1.90381 -0.00001 -0.01531 0.00139 -0.01384 1.88997 D47 -2.24878 0.00001 -0.01463 0.00144 -0.01323 -2.26200 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.051207 0.001800 NO RMS Displacement 0.011564 0.001200 NO Predicted change in Energy=-1.968706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.100791 0.557654 0.246584 2 6 0 1.944775 1.325879 0.124348 3 6 0 1.775203 -1.452647 0.028466 4 6 0 3.014188 -0.838975 0.199276 5 1 0 4.066836 1.040474 0.380617 6 1 0 2.015268 2.412601 0.166738 7 1 0 1.713844 -2.539239 -0.004823 8 1 0 3.913967 -1.444096 0.297863 9 8 0 -2.144134 -0.274699 1.609952 10 16 0 -2.158726 -0.438540 0.155202 11 8 0 -1.702611 1.006501 -0.586464 12 6 0 0.600489 -0.684820 -0.097935 13 6 0 0.689336 0.716253 -0.050252 14 6 0 -0.685592 -1.409969 -0.302469 15 1 0 -0.698429 -2.360361 0.267370 16 1 0 -0.790374 -1.688638 -1.371402 17 6 0 -0.500819 1.633407 -0.139955 18 1 0 -0.706735 2.102398 0.846958 19 1 0 -0.353589 2.428298 -0.902160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393372 0.000000 3 C 2.417865 2.785346 0.000000 4 C 1.400110 2.415750 1.393145 0.000000 5 H 1.088266 2.156449 3.404592 2.161777 0.000000 6 H 2.150713 1.089831 3.875164 3.401713 2.477380 7 H 3.402583 3.874165 1.088832 2.150221 4.301103 8 H 2.161223 3.403026 2.155680 1.088804 2.490644 9 O 5.482775 4.635520 4.387467 5.377425 6.466614 10 S 5.353809 4.466861 4.064514 5.188577 6.402806 11 O 4.895723 3.729702 4.303573 5.125559 5.850036 12 C 2.813174 2.428873 1.409074 2.436810 3.901438 13 C 2.434827 1.406505 2.426815 2.808191 3.420274 14 C 4.302289 3.819144 2.483315 3.777056 5.390441 15 H 4.790544 4.538209 2.645728 4.012826 5.855447 16 H 4.775445 4.336544 2.932151 4.202815 5.840387 17 C 3.778657 2.478983 3.838277 4.310803 4.635303 18 H 4.152583 2.855811 4.412289 4.787112 4.912448 19 H 4.092880 2.748004 4.523225 4.819767 4.807467 6 7 8 9 10 6 H 0.000000 7 H 4.963972 0.000000 8 H 4.300741 2.476186 0.000000 9 O 5.158011 4.756010 6.307904 0.000000 10 S 5.054836 4.408553 6.157036 1.464020 0.000000 11 O 4.045622 4.958098 6.191397 2.580825 1.687084 12 C 3.415505 2.164971 3.422323 3.258532 2.781726 13 C 2.163973 3.413196 3.896991 3.430279 3.080132 14 C 4.703918 2.668546 4.638696 2.659612 1.822981 15 H 5.491398 2.434162 4.702623 2.870989 2.416288 16 H 5.201698 2.976940 4.997707 3.566561 2.401177 17 C 2.651772 4.725882 5.399355 3.066517 2.669970 18 H 2.822805 5.303728 5.850642 2.880775 3.007187 19 H 2.598898 5.454899 5.886215 4.101579 3.548986 11 12 13 14 15 11 O 0.000000 12 C 2.898878 0.000000 13 C 2.468436 1.404697 0.000000 14 C 2.637101 1.490529 2.544574 0.000000 15 H 3.615684 2.151295 3.390034 1.108209 0.000000 16 H 2.951622 2.136321 3.117447 1.109619 1.773483 17 C 1.427125 2.566870 1.505219 3.053307 4.019346 18 H 2.060936 3.220287 2.162267 3.695721 4.500246 19 H 1.985204 3.353886 2.178197 3.898994 4.941455 16 17 18 19 16 H 0.000000 17 C 3.554755 0.000000 18 H 4.393185 1.111914 0.000000 19 H 4.166549 1.111074 1.813929 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 3.061725 0.528727 0.269697 2 6 0 1.919878 1.319626 0.159472 3 6 0 1.720585 -1.443964 -0.125147 4 6 0 2.960152 -0.860432 0.127470 5 1 0 4.028247 0.987981 0.467799 6 1 0 2.001824 2.400128 0.275807 7 1 0 1.647453 -2.525060 -0.232090 8 1 0 3.848698 -1.483411 0.216225 9 8 0 -2.236784 -0.316699 1.397473 10 16 0 -2.202994 -0.384655 -0.064578 11 8 0 -1.704285 1.099259 -0.693499 12 6 0 0.560191 -0.652924 -0.240182 13 6 0 0.664046 0.740614 -0.097213 14 6 0 -0.726604 -1.344803 -0.535373 15 1 0 -0.770486 -2.330210 -0.030224 16 1 0 -0.797662 -1.551327 -1.623286 17 6 0 -0.511265 1.678459 -0.166322 18 1 0 -0.745590 2.084657 0.841869 19 1 0 -0.328281 2.519412 -0.869032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1520655 0.7359288 0.6145661 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0755466385 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000690 0.000844 0.000292 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780077247370E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000038351 -0.000047185 0.000002302 2 6 -0.000077499 -0.000005620 -0.000008288 3 6 -0.000057165 0.000008942 -0.000012169 4 6 0.000043041 0.000040856 0.000001271 5 1 -0.000004916 0.000006941 0.000003328 6 1 0.000007275 0.000003644 0.000001297 7 1 0.000009069 -0.000005850 -0.000002348 8 1 -0.000003278 -0.000006427 0.000000078 9 8 -0.000012046 0.000015894 0.000047500 10 16 0.000032410 -0.000001524 0.000022346 11 8 0.000025753 -0.000028934 -0.000050536 12 6 -0.000017785 0.000030031 0.000076104 13 6 0.000026630 -0.000037999 -0.000040179 14 6 0.000019838 0.000076961 -0.000110003 15 1 -0.000015302 -0.000023620 0.000017573 16 1 0.000003993 0.000009557 0.000018700 17 6 -0.000003410 -0.000026716 0.000028451 18 1 -0.000002080 -0.000002700 0.000003805 19 1 -0.000012879 -0.000006252 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110003 RMS 0.000031880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069275 RMS 0.000016528 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.10D-07 DEPred=-1.97D-07 R= 5.58D-01 Trust test= 5.58D-01 RLast= 8.14D-02 DXMaxT set to 1.21D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00386 0.00844 0.01516 0.01833 Eigenvalues --- 0.02029 0.02054 0.02096 0.02115 0.02135 Eigenvalues --- 0.02169 0.04241 0.05507 0.06684 0.07122 Eigenvalues --- 0.07704 0.10298 0.11258 0.11988 0.12428 Eigenvalues --- 0.14589 0.15963 0.16000 0.16025 0.16059 Eigenvalues --- 0.20408 0.21487 0.22006 0.22645 0.23607 Eigenvalues --- 0.24819 0.26085 0.29707 0.30732 0.32389 Eigenvalues --- 0.32449 0.33379 0.33732 0.34902 0.34962 Eigenvalues --- 0.34999 0.35093 0.39255 0.40779 0.41604 Eigenvalues --- 0.43862 0.45207 0.46095 0.47793 0.52221 Eigenvalues --- 0.87563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.19012381D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.57148 0.61817 -0.23614 -0.02506 0.07154 Iteration 1 RMS(Cart)= 0.00475125 RMS(Int)= 0.00004275 Iteration 2 RMS(Cart)= 0.00001627 RMS(Int)= 0.00004071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 0.00004 0.00006 0.00005 0.00011 2.63320 R2 2.64583 -0.00003 0.00005 -0.00012 -0.00009 2.64573 R3 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R4 2.05948 0.00000 0.00000 0.00001 0.00000 2.05949 R5 2.65791 -0.00004 -0.00008 -0.00003 -0.00010 2.65781 R6 2.63266 0.00004 0.00005 0.00007 0.00011 2.63278 R7 2.05759 0.00001 -0.00001 0.00001 0.00001 2.05760 R8 2.66276 -0.00001 -0.00016 0.00002 -0.00013 2.66263 R9 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R10 2.76660 0.00005 -0.00006 0.00001 -0.00005 2.76655 R11 3.18813 -0.00003 0.00027 0.00000 0.00025 3.18837 R12 3.44493 -0.00002 -0.00008 0.00006 -0.00002 3.44492 R13 2.69688 -0.00003 0.00003 0.00001 0.00003 2.69690 R14 2.65449 -0.00007 -0.00011 0.00008 0.00001 2.65450 R15 2.81669 -0.00003 -0.00017 0.00002 -0.00014 2.81655 R16 2.84445 -0.00002 0.00001 0.00005 0.00006 2.84452 R17 2.09421 0.00003 -0.00021 0.00011 -0.00010 2.09411 R18 2.09688 -0.00002 0.00003 -0.00009 -0.00006 2.09682 R19 2.10121 0.00000 0.00003 0.00000 0.00003 2.10124 R20 2.09963 -0.00001 0.00000 -0.00002 -0.00002 2.09961 A1 2.08942 -0.00001 0.00003 0.00000 0.00003 2.08945 A2 2.09748 0.00000 -0.00004 -0.00004 -0.00008 2.09741 A3 2.09627 0.00002 0.00001 0.00004 0.00005 2.09632 A4 2.08598 -0.00001 0.00003 -0.00008 -0.00006 2.08592 A5 2.10885 0.00001 -0.00008 0.00004 -0.00001 2.10883 A6 2.08836 0.00000 0.00005 0.00004 0.00008 2.08843 A7 2.08685 -0.00001 0.00007 -0.00007 -0.00002 2.08683 A8 2.10876 0.00001 -0.00012 0.00002 -0.00007 2.10869 A9 2.08756 0.00001 0.00005 0.00006 0.00010 2.08766 A10 2.09272 -0.00002 -0.00001 0.00000 -0.00001 2.09271 A11 2.09464 0.00001 0.00003 0.00003 0.00006 2.09469 A12 2.09582 0.00000 -0.00002 -0.00003 -0.00004 2.09578 A13 1.91588 0.00001 0.00039 0.00004 0.00039 1.91628 A14 1.87659 0.00004 0.00085 0.00001 0.00087 1.87745 A15 1.69873 -0.00003 -0.00173 -0.00003 -0.00161 1.69712 A16 2.05599 -0.00002 0.00001 0.00002 0.00013 2.05613 A17 2.08029 0.00000 0.00017 -0.00003 0.00012 2.08041 A18 2.05616 0.00000 0.00072 0.00007 0.00068 2.05684 A19 2.14657 -0.00001 -0.00090 -0.00005 -0.00081 2.14576 A20 2.08631 0.00001 0.00000 -0.00003 -0.00005 2.08626 A21 2.03651 0.00000 0.00004 0.00005 -0.00002 2.03649 A22 2.16001 -0.00001 -0.00004 -0.00002 0.00007 2.16008 A23 1.98619 0.00001 -0.00163 -0.00004 -0.00153 1.98466 A24 1.89499 -0.00002 0.00064 -0.00007 0.00050 1.89548 A25 1.87483 0.00001 0.00016 0.00001 0.00014 1.87497 A26 1.93548 0.00000 0.00074 0.00005 0.00075 1.93623 A27 1.91330 0.00001 0.00016 0.00003 0.00016 1.91346 A28 1.85342 0.00000 0.00002 0.00003 0.00007 1.85349 A29 2.00075 0.00001 0.00048 0.00006 0.00068 2.00142 A30 1.88287 0.00000 -0.00031 -0.00012 -0.00047 1.88240 A31 1.78363 -0.00001 0.00009 -0.00010 -0.00006 1.78356 A32 1.92894 0.00001 -0.00019 0.00010 -0.00012 1.92882 A33 1.95199 0.00000 -0.00010 0.00002 -0.00012 1.95187 A34 1.90887 0.00000 0.00005 0.00002 0.00007 1.90894 D1 3.13616 0.00000 -0.00005 -0.00009 -0.00014 3.13602 D2 -0.00326 0.00000 -0.00015 0.00009 -0.00006 -0.00331 D3 -0.00293 0.00000 0.00003 -0.00005 -0.00002 -0.00295 D4 3.14084 0.00000 -0.00006 0.00013 0.00006 3.14090 D5 0.00172 0.00000 0.00018 -0.00010 0.00008 0.00180 D6 -3.13777 0.00000 0.00016 0.00001 0.00016 -3.13761 D7 3.14082 0.00000 0.00010 -0.00014 -0.00004 3.14077 D8 0.00132 0.00000 0.00007 -0.00003 0.00004 0.00137 D9 0.00327 0.00000 -0.00001 0.00000 0.00000 0.00327 D10 3.11763 0.00000 -0.00024 -0.00015 -0.00037 3.11726 D11 -3.13614 0.00000 -0.00010 0.00019 0.00008 -3.13606 D12 -0.02178 0.00000 -0.00033 0.00004 -0.00029 -0.02207 D13 -3.13870 0.00000 -0.00026 0.00018 -0.00008 -3.13877 D14 0.00080 0.00000 -0.00023 0.00007 -0.00016 0.00064 D15 -0.00023 0.00000 -0.00007 0.00003 -0.00005 -0.00028 D16 3.13926 0.00000 -0.00004 -0.00008 -0.00013 3.13913 D17 0.00025 0.00001 -0.00008 0.00007 -0.00001 0.00024 D18 3.12285 0.00000 -0.00051 -0.00010 -0.00060 3.12225 D19 3.13871 0.00001 0.00011 -0.00009 0.00002 3.13873 D20 -0.02187 0.00000 -0.00032 -0.00025 -0.00057 -0.02245 D21 0.88649 0.00001 -0.00143 0.00003 -0.00141 0.88507 D22 -1.06201 -0.00002 -0.00170 0.00001 -0.00177 -1.06378 D23 -1.19418 0.00002 0.00767 0.00024 0.00790 -1.18628 D24 0.97033 0.00000 0.00796 0.00021 0.00817 0.97850 D25 2.96773 0.00000 0.00839 0.00022 0.00858 2.97630 D26 0.78624 0.00003 0.00763 0.00027 0.00792 0.79416 D27 2.95076 0.00002 0.00793 0.00025 0.00819 2.95895 D28 -1.33503 0.00001 0.00835 0.00025 0.00860 -1.32643 D29 0.85321 0.00003 -0.00461 -0.00016 -0.00474 0.84848 D30 -1.30371 0.00001 -0.00444 -0.00024 -0.00469 -1.30841 D31 2.96831 0.00002 -0.00441 -0.00017 -0.00456 2.96375 D32 -0.00174 -0.00001 0.00012 -0.00008 0.00003 -0.00171 D33 -3.11407 -0.00001 0.00037 0.00008 0.00043 -3.11364 D34 -3.12330 0.00000 0.00055 0.00009 0.00064 -3.12267 D35 0.04755 0.00000 0.00080 0.00025 0.00104 0.04859 D36 2.76736 -0.00001 -0.00741 -0.00023 -0.00768 2.75968 D37 0.62489 0.00001 -0.00761 -0.00014 -0.00778 0.61712 D38 -1.41607 0.00000 -0.00818 -0.00023 -0.00840 -1.42447 D39 -0.39400 -0.00002 -0.00785 -0.00040 -0.00828 -0.40228 D40 -2.53647 0.00000 -0.00804 -0.00031 -0.00838 -2.54485 D41 1.70576 -0.00001 -0.00861 -0.00040 -0.00901 1.69675 D42 2.92796 -0.00001 0.00617 0.00021 0.00636 2.93432 D43 -1.22312 0.00000 0.00595 0.00018 0.00615 -1.21698 D44 0.90809 0.00001 0.00581 0.00029 0.00608 0.91416 D45 -0.24213 -0.00001 0.00593 0.00006 0.00597 -0.23616 D46 1.88997 0.00000 0.00571 0.00002 0.00576 1.89573 D47 -2.26200 0.00001 0.00557 0.00013 0.00568 -2.25632 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020058 0.001800 NO RMS Displacement 0.004753 0.001200 NO Predicted change in Energy=-4.651494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.099916 0.557486 0.248554 2 6 0 1.943994 1.325665 0.124510 3 6 0 1.774650 -1.452939 0.029587 4 6 0 3.013439 -0.839121 0.201775 5 1 0 4.065729 1.040454 0.383691 6 1 0 2.014467 2.412400 0.166635 7 1 0 1.713405 -2.539551 -0.003352 8 1 0 3.913065 -1.444207 0.301917 9 8 0 -2.133519 -0.275572 1.617321 10 16 0 -2.156875 -0.439594 0.162733 11 8 0 -1.704975 1.005090 -0.582500 12 6 0 0.600188 -0.685163 -0.098666 13 6 0 0.688850 0.715943 -0.051452 14 6 0 -0.685971 -1.409400 -0.305394 15 1 0 -0.697936 -2.363815 0.257597 16 1 0 -0.793411 -1.680237 -1.376043 17 6 0 -0.501284 1.633038 -0.142571 18 1 0 -0.704375 2.106902 0.842615 19 1 0 -0.355665 2.424101 -0.909043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393428 0.000000 3 C 2.417867 2.785377 0.000000 4 C 1.400063 2.415777 1.393205 0.000000 5 H 1.088262 2.156450 3.404620 2.161760 0.000000 6 H 2.150725 1.089833 3.875196 3.401701 2.477302 7 H 3.402573 3.874198 1.088835 2.150263 4.301123 8 H 2.161211 3.403073 2.155704 1.088800 2.490689 9 O 5.473240 4.628019 4.379599 5.367731 6.456349 10 S 5.351204 4.464832 4.062202 5.185875 6.400012 11 O 4.896731 3.730632 4.303993 5.126367 5.851137 12 C 2.813072 2.428796 1.409004 2.436750 3.901332 13 C 2.434821 1.406453 2.426846 2.808214 3.420229 14 C 4.302143 3.818654 2.483700 3.777311 5.390294 15 H 4.791425 4.539798 2.644876 4.012744 5.856402 16 H 4.775428 4.333647 2.936393 4.205841 5.840382 17 C 3.778682 2.478951 3.838330 4.310850 4.635269 18 H 4.150449 2.853045 4.413508 4.786634 4.909360 19 H 4.094548 2.750132 4.522246 4.820103 4.809819 6 7 8 9 10 6 H 0.000000 7 H 4.964006 0.000000 8 H 4.300744 2.476181 0.000000 9 O 5.151260 4.748790 6.297395 0.000000 10 S 5.053116 4.406412 6.154088 1.463993 0.000000 11 O 4.046724 4.958348 6.192223 2.581270 1.687215 12 C 3.415475 2.164969 3.422247 3.253541 2.780293 13 C 2.163975 3.413249 3.897010 3.425445 3.078846 14 C 4.703332 2.669358 4.639092 2.660413 1.822972 15 H 5.493418 2.431777 4.702018 2.875850 2.416636 16 H 5.197472 2.984431 5.002218 3.567801 2.401262 17 C 2.651795 4.725963 5.399397 3.066627 2.670205 18 H 2.818223 5.305736 5.850084 2.884233 3.009424 19 H 2.602834 5.453362 5.886619 4.102622 3.548775 11 12 13 14 15 11 O 0.000000 12 C 2.899108 0.000000 13 C 2.469011 1.404702 0.000000 14 C 2.635322 1.490456 2.543954 0.000000 15 H 3.615164 2.151725 3.391695 1.108156 0.000000 16 H 2.944765 2.136348 3.113410 1.109588 1.773464 17 C 1.427140 2.566949 1.505253 3.052385 4.021647 18 H 2.060617 3.222347 2.162221 3.699006 4.508835 19 H 1.985160 3.352295 2.178136 3.894769 4.939872 16 17 18 19 16 H 0.000000 17 C 3.547476 0.000000 18 H 4.390079 1.111927 0.000000 19 H 4.153950 1.111064 1.813979 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 3.060037 0.528579 0.271652 2 6 0 1.918460 1.319724 0.159711 3 6 0 1.719328 -1.443744 -0.126497 4 6 0 2.958556 -0.860463 0.128679 5 1 0 4.026214 0.987670 0.471781 6 1 0 2.000404 2.400148 0.276780 7 1 0 1.646283 -2.524786 -0.234082 8 1 0 3.846806 -1.483645 0.218907 9 8 0 -2.227849 -0.318713 1.401569 10 16 0 -2.202044 -0.385446 -0.060675 11 8 0 -1.706991 1.098930 -0.691742 12 6 0 0.559365 -0.652457 -0.243297 13 6 0 0.663068 0.741014 -0.099514 14 6 0 -0.727308 -1.342933 -0.541919 15 1 0 -0.770462 -2.332353 -0.044732 16 1 0 -0.800298 -1.540525 -1.631330 17 6 0 -0.512073 1.679034 -0.169840 18 1 0 -0.743969 2.089292 0.837283 19 1 0 -0.330162 2.517080 -0.876274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1495168 0.7366903 0.6153520 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1100604553 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000290 -0.000329 -0.000113 Ang= -0.05 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) = -0.780082296789E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 0.000021092 -0.000020123 -0.000000408 2 6 -0.000045672 0.000002429 -0.000002150 3 6 -0.000040821 0.000006089 -0.000003606 4 6 0.000019411 0.000015949 0.000005876 5 1 -0.000001616 0.000005987 0.000000603 6 1 0.000003935 0.000002160 -0.000000193 7 1 0.000003702 -0.000000650 0.000000068 8 1 -0.000001757 -0.000005513 -0.000003417 9 8 -0.000000311 0.000001199 0.000009436 10 16 0.000006261 0.000002435 0.000009035 11 8 0.000009435 -0.000010026 -0.000016648 12 6 0.000012601 -0.000010116 0.000016805 13 6 0.000010824 0.000006461 -0.000009522 14 6 0.000004198 0.000024140 -0.000028610 15 1 -0.000005457 -0.000006176 0.000005358 16 1 0.000002080 0.000002405 0.000005824 17 6 -0.000001506 -0.000015110 0.000014756 18 1 0.000003259 -0.000002858 -0.000000299 19 1 0.000000340 0.000001318 -0.000002908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045672 RMS 0.000012538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022495 RMS 0.000006150 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -5.05D-07 DEPred=-4.65D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.34D-02 DXMaxT set to 1.21D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00364 0.00854 0.01513 0.01846 Eigenvalues --- 0.02014 0.02052 0.02096 0.02117 0.02135 Eigenvalues --- 0.02165 0.04235 0.05493 0.06658 0.07099 Eigenvalues --- 0.07681 0.10110 0.11241 0.12009 0.12394 Eigenvalues --- 0.14441 0.15787 0.16000 0.16027 0.16062 Eigenvalues --- 0.20360 0.21220 0.22006 0.22446 0.23501 Eigenvalues --- 0.24821 0.25656 0.29761 0.30293 0.32273 Eigenvalues --- 0.32390 0.33315 0.33737 0.34902 0.34962 Eigenvalues --- 0.34998 0.35093 0.38934 0.40797 0.41593 Eigenvalues --- 0.43460 0.45007 0.45902 0.47754 0.52183 Eigenvalues --- 0.86671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.13402193D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11837 -0.19027 0.10457 -0.05512 0.02244 Iteration 1 RMS(Cart)= 0.00133101 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 0.00002 0.00003 0.00004 0.00007 2.63326 R2 2.64573 0.00000 0.00000 -0.00002 -0.00002 2.64571 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.05949 0.00000 0.00000 0.00001 0.00001 2.05949 R5 2.65781 -0.00002 -0.00003 -0.00003 -0.00007 2.65775 R6 2.63278 0.00002 0.00003 0.00003 0.00006 2.63284 R7 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R8 2.66263 -0.00002 -0.00005 -0.00004 -0.00009 2.66254 R9 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R10 2.76655 0.00001 -0.00002 0.00000 -0.00002 2.76653 R11 3.18837 -0.00001 0.00014 -0.00002 0.00012 3.18849 R12 3.44492 -0.00001 -0.00003 0.00001 -0.00002 3.44490 R13 2.69690 -0.00001 0.00001 0.00000 0.00000 2.69691 R14 2.65450 -0.00001 -0.00001 0.00003 0.00002 2.65453 R15 2.81655 -0.00001 -0.00004 0.00000 -0.00004 2.81652 R16 2.84452 -0.00002 0.00001 -0.00002 -0.00001 2.84450 R17 2.09411 0.00001 -0.00003 0.00002 -0.00002 2.09410 R18 2.09682 -0.00001 -0.00002 -0.00001 -0.00003 2.09679 R19 2.10124 0.00000 0.00001 -0.00001 0.00000 2.10124 R20 2.09961 0.00000 0.00000 0.00001 0.00001 2.09962 A1 2.08945 -0.00001 0.00001 -0.00001 0.00000 2.08945 A2 2.09741 0.00000 -0.00002 -0.00003 -0.00005 2.09736 A3 2.09632 0.00001 0.00001 0.00004 0.00005 2.09637 A4 2.08592 0.00000 0.00000 -0.00003 -0.00003 2.08588 A5 2.10883 0.00000 -0.00002 0.00000 -0.00001 2.10882 A6 2.08843 0.00000 0.00002 0.00002 0.00004 2.08848 A7 2.08683 0.00000 0.00001 -0.00003 -0.00002 2.08681 A8 2.10869 0.00000 -0.00003 0.00000 -0.00002 2.10867 A9 2.08766 0.00000 0.00002 0.00002 0.00004 2.08770 A10 2.09271 -0.00001 0.00000 0.00000 0.00000 2.09271 A11 2.09469 0.00001 0.00002 0.00003 0.00005 2.09474 A12 2.09578 0.00000 -0.00001 -0.00003 -0.00004 2.09573 A13 1.91628 0.00001 0.00008 0.00002 0.00010 1.91638 A14 1.87745 0.00000 0.00028 -0.00004 0.00024 1.87770 A15 1.69712 -0.00001 -0.00054 0.00001 -0.00052 1.69660 A16 2.05613 -0.00001 -0.00005 -0.00001 -0.00005 2.05608 A17 2.08041 0.00000 0.00005 0.00000 0.00004 2.08045 A18 2.05684 0.00000 0.00020 0.00002 0.00021 2.05705 A19 2.14576 0.00000 -0.00025 -0.00001 -0.00026 2.14550 A20 2.08626 0.00001 -0.00001 0.00000 0.00000 2.08626 A21 2.03649 -0.00001 0.00000 0.00000 0.00000 2.03649 A22 2.16008 0.00000 0.00000 -0.00001 0.00000 2.16008 A23 1.98466 0.00000 -0.00046 0.00001 -0.00044 1.98422 A24 1.89548 -0.00001 0.00017 -0.00003 0.00013 1.89561 A25 1.87497 0.00000 0.00006 0.00001 0.00006 1.87503 A26 1.93623 0.00000 0.00021 0.00002 0.00022 1.93645 A27 1.91346 0.00000 0.00004 -0.00001 0.00003 1.91349 A28 1.85349 0.00000 0.00002 0.00000 0.00002 1.85351 A29 2.00142 0.00000 0.00016 0.00000 0.00017 2.00159 A30 1.88240 0.00000 -0.00009 0.00001 -0.00009 1.88231 A31 1.78356 0.00000 0.00001 0.00000 0.00000 1.78357 A32 1.92882 0.00000 -0.00005 -0.00001 -0.00006 1.92876 A33 1.95187 0.00000 -0.00004 0.00000 -0.00005 1.95183 A34 1.90894 0.00000 0.00002 0.00001 0.00003 1.90897 D1 3.13602 0.00000 -0.00003 -0.00002 -0.00005 3.13597 D2 -0.00331 0.00000 -0.00003 -0.00006 -0.00009 -0.00341 D3 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D4 3.14090 0.00000 0.00000 -0.00004 -0.00004 3.14086 D5 0.00180 0.00000 0.00002 0.00004 0.00006 0.00186 D6 -3.13761 0.00000 0.00001 -0.00001 0.00000 -3.13761 D7 3.14077 0.00000 -0.00001 0.00003 0.00002 3.14079 D8 0.00137 0.00000 -0.00002 -0.00003 -0.00005 0.00132 D9 0.00327 0.00000 0.00003 0.00000 0.00003 0.00331 D10 3.11726 0.00000 -0.00005 -0.00004 -0.00009 3.11717 D11 -3.13606 0.00000 0.00003 -0.00004 -0.00001 -3.13607 D12 -0.02207 0.00000 -0.00006 -0.00008 -0.00014 -0.02220 D13 -3.13877 0.00000 -0.00004 0.00001 -0.00004 -3.13881 D14 0.00064 0.00000 -0.00004 0.00006 0.00003 0.00066 D15 -0.00028 0.00000 0.00000 0.00003 0.00002 -0.00026 D16 3.13913 0.00000 0.00000 0.00008 0.00009 3.13922 D17 0.00024 0.00000 0.00000 -0.00009 -0.00008 0.00016 D18 3.12225 0.00000 -0.00016 -0.00011 -0.00027 3.12198 D19 3.13873 0.00000 0.00004 -0.00006 -0.00002 3.13871 D20 -0.02245 0.00000 -0.00012 -0.00008 -0.00021 -0.02265 D21 0.88507 0.00000 -0.00058 -0.00003 -0.00061 0.88446 D22 -1.06378 -0.00001 -0.00067 0.00000 -0.00067 -1.06446 D23 -1.18628 0.00000 0.00243 -0.00005 0.00238 -1.18391 D24 0.97850 0.00000 0.00250 -0.00005 0.00245 0.98095 D25 2.97630 0.00000 0.00263 -0.00006 0.00257 2.97887 D26 0.79416 0.00001 0.00238 -0.00004 0.00234 0.79650 D27 2.95895 0.00001 0.00245 -0.00003 0.00241 2.96136 D28 -1.32643 0.00000 0.00258 -0.00004 0.00254 -1.32390 D29 0.84848 0.00001 -0.00122 0.00010 -0.00111 0.84736 D30 -1.30841 0.00001 -0.00119 0.00011 -0.00108 -1.30949 D31 2.96375 0.00000 -0.00118 0.00010 -0.00108 2.96267 D32 -0.00171 0.00000 -0.00002 0.00007 0.00005 -0.00166 D33 -3.11364 0.00000 0.00008 0.00011 0.00019 -3.11345 D34 -3.12267 0.00000 0.00015 0.00009 0.00024 -3.12242 D35 0.04859 0.00000 0.00025 0.00013 0.00038 0.04897 D36 2.75968 0.00000 -0.00222 0.00000 -0.00221 2.75747 D37 0.61712 0.00000 -0.00225 0.00003 -0.00223 0.61489 D38 -1.42447 0.00000 -0.00242 0.00002 -0.00240 -1.42688 D39 -0.40228 -0.00001 -0.00239 -0.00002 -0.00241 -0.40469 D40 -2.54485 0.00000 -0.00242 0.00000 -0.00242 -2.54727 D41 1.69675 0.00000 -0.00259 -0.00001 -0.00260 1.69415 D42 2.93432 0.00000 0.00178 -0.00013 0.00164 2.93597 D43 -1.21698 0.00000 0.00173 -0.00013 0.00160 -1.21537 D44 0.91416 0.00000 0.00169 -0.00013 0.00156 0.91572 D45 -0.23616 0.00000 0.00169 -0.00017 0.00151 -0.23464 D46 1.89573 0.00000 0.00164 -0.00017 0.00147 1.89720 D47 -2.25632 0.00000 0.00160 -0.00017 0.00143 -2.25489 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005846 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-3.932451D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.099666 0.557447 0.249070 2 6 0 1.943744 1.325613 0.124549 3 6 0 1.774465 -1.453027 0.029993 4 6 0 3.013220 -0.839157 0.202514 5 1 0 4.065406 1.040496 0.384445 6 1 0 2.014223 2.412355 0.166549 7 1 0 1.713264 -2.539645 -0.002805 8 1 0 3.912795 -1.444259 0.303019 9 8 0 -2.130426 -0.275708 1.619359 10 16 0 -2.156336 -0.439887 0.164840 11 8 0 -1.705579 1.004648 -0.581514 12 6 0 0.600105 -0.685277 -0.098836 13 6 0 0.688710 0.715850 -0.051776 14 6 0 -0.686083 -1.409229 -0.306246 15 1 0 -0.697847 -2.364796 0.254774 16 1 0 -0.794231 -1.677810 -1.377378 17 6 0 -0.501426 1.632893 -0.143271 18 1 0 -0.703771 2.108002 0.841467 19 1 0 -0.356210 2.422970 -0.910842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393463 0.000000 3 C 2.417883 2.785397 0.000000 4 C 1.400051 2.415799 1.393238 0.000000 5 H 1.088263 2.156452 3.404659 2.161779 0.000000 6 H 2.150740 1.089835 3.875218 3.401708 2.477262 7 H 3.402577 3.874217 1.088834 2.150279 4.301156 8 H 2.161230 3.403116 2.155707 1.088800 2.490768 9 O 5.470439 4.625749 4.377253 5.364887 6.453351 10 S 5.350451 4.464221 4.061507 5.185088 6.399206 11 O 4.896963 3.730832 4.304047 5.126537 5.851379 12 C 2.813042 2.428775 1.408957 2.436722 3.901303 13 C 2.434812 1.406419 2.426846 2.808212 3.420199 14 C 4.302102 3.818499 2.483802 3.777388 5.390255 15 H 4.791726 4.540273 2.644650 4.012770 5.856740 16 H 4.775368 4.332764 2.937587 4.206671 5.840315 17 C 3.778674 2.478912 3.838308 4.310839 4.635232 18 H 4.149854 2.852270 4.413737 4.786442 4.908512 19 H 4.094954 2.750639 4.521979 4.820175 4.810373 6 7 8 9 10 6 H 0.000000 7 H 4.964027 0.000000 8 H 4.300776 2.476154 0.000000 9 O 5.149219 4.746659 6.294345 0.000000 10 S 5.052608 4.405779 6.153227 1.463985 0.000000 11 O 4.046995 4.958367 6.192388 2.581404 1.687277 12 C 3.415478 2.164954 3.422201 3.252036 2.779875 13 C 2.163974 3.413262 3.897009 3.423946 3.078463 14 C 4.703158 2.669603 4.639193 2.660630 1.822962 15 H 5.494022 2.431126 4.701886 2.877266 2.416724 16 H 5.196208 2.986593 5.003436 3.568156 2.401295 17 C 2.651799 4.725956 5.399387 3.066475 2.670220 18 H 2.817026 5.306174 5.849886 2.884881 3.009901 19 H 2.603812 5.452962 5.886707 4.102758 3.548731 11 12 13 14 15 11 O 0.000000 12 C 2.899139 0.000000 13 C 2.469139 1.404715 0.000000 14 C 2.634757 1.490437 2.543771 0.000000 15 H 3.614976 2.151860 3.392181 1.108148 0.000000 16 H 2.942709 2.136344 3.112225 1.109574 1.773460 17 C 1.427142 2.566955 1.505245 3.052075 4.022255 18 H 2.060555 3.222836 2.162169 3.699793 4.511116 19 H 1.985168 3.351879 2.178097 3.893597 4.939441 16 17 18 19 16 H 0.000000 17 C 3.545350 0.000000 18 H 4.389058 1.111927 0.000000 19 H 4.150411 1.111069 1.813999 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 3.059550 0.528555 0.272135 2 6 0 1.918016 1.319764 0.159760 3 6 0 1.718934 -1.443691 -0.126810 4 6 0 2.958091 -0.860461 0.129019 5 1 0 4.025626 0.987647 0.472755 6 1 0 1.999971 2.400172 0.276990 7 1 0 1.645927 -2.524720 -0.234536 8 1 0 3.846255 -1.483719 0.219572 9 8 0 -2.225219 -0.319191 1.402731 10 16 0 -2.201770 -0.385678 -0.059555 11 8 0 -1.707712 1.098792 -0.691345 12 6 0 0.559122 -0.652345 -0.244142 13 6 0 0.662774 0.741120 -0.100146 14 6 0 -0.727522 -1.342396 -0.543780 15 1 0 -0.770503 -2.332962 -0.048884 16 1 0 -0.801027 -1.537419 -1.633604 17 6 0 -0.512333 1.679148 -0.170776 18 1 0 -0.743587 2.090416 0.836081 19 1 0 -0.330687 2.516466 -0.878149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488184 0.7369207 0.6155890 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1214277966 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000096 -0.000032 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) = -0.780082682847E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 0.000008290 -0.000017449 0.000001576 2 6 -0.000017067 0.000000792 -0.000003428 3 6 -0.000017831 0.000002974 -0.000002709 4 6 0.000009920 0.000016406 0.000001485 5 1 -0.000001658 0.000001994 -0.000000084 6 1 0.000002537 0.000000099 0.000000898 7 1 0.000002090 -0.000000198 0.000001428 8 1 -0.000001645 -0.000001820 -0.000000714 9 8 0.000001041 -0.000001760 0.000000811 10 16 0.000000285 0.000005841 -0.000001078 11 8 0.000000541 -0.000003552 -0.000001278 12 6 0.000009306 -0.000014663 0.000000465 13 6 0.000008692 0.000009889 0.000000808 14 6 0.000000504 0.000001663 0.000000332 15 1 -0.000001205 0.000001026 0.000000057 16 1 -0.000000051 -0.000000006 -0.000000235 17 6 -0.000004291 -0.000002444 0.000003947 18 1 0.000000558 -0.000000583 -0.000000196 19 1 -0.000000016 0.000001790 -0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017831 RMS 0.000005916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011238 RMS 0.000002454 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -3.86D-08 DEPred=-3.93D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 9.48D-03 DXMaxT set to 1.21D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00362 0.00851 0.01511 0.01850 Eigenvalues --- 0.02007 0.02051 0.02104 0.02117 0.02134 Eigenvalues --- 0.02168 0.04216 0.05488 0.06613 0.07072 Eigenvalues --- 0.07634 0.09860 0.11195 0.12001 0.12368 Eigenvalues --- 0.14274 0.15313 0.16000 0.16031 0.16067 Eigenvalues --- 0.20322 0.20877 0.22005 0.22217 0.23408 Eigenvalues --- 0.24818 0.25212 0.29538 0.30008 0.32191 Eigenvalues --- 0.32393 0.33323 0.33875 0.34903 0.34962 Eigenvalues --- 0.34999 0.35093 0.38487 0.40862 0.41634 Eigenvalues --- 0.42365 0.44723 0.45782 0.47808 0.52193 Eigenvalues --- 0.86385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.04489007D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26379 -0.24720 0.01050 -0.03533 0.00825 Iteration 1 RMS(Cart)= 0.00004329 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 0.00001 0.00002 0.00001 0.00003 2.63329 R2 2.64571 -0.00001 -0.00001 -0.00002 -0.00004 2.64568 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R5 2.65775 -0.00001 -0.00002 -0.00001 -0.00003 2.65771 R6 2.63284 0.00001 0.00002 0.00001 0.00003 2.63287 R7 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R8 2.66254 -0.00001 -0.00001 -0.00002 -0.00003 2.66251 R9 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R10 2.76653 0.00000 0.00001 0.00000 0.00001 2.76654 R11 3.18849 0.00000 0.00002 -0.00002 0.00000 3.18849 R12 3.44490 0.00000 0.00001 0.00000 0.00001 3.44491 R13 2.69691 0.00000 0.00001 -0.00001 0.00000 2.69691 R14 2.65453 0.00001 0.00001 0.00001 0.00003 2.65455 R15 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R16 2.84450 0.00000 -0.00001 0.00001 0.00001 2.84451 R17 2.09410 0.00000 0.00001 -0.00001 0.00000 2.09410 R18 2.09679 0.00000 -0.00001 0.00001 0.00000 2.09679 R19 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R20 2.09962 0.00000 0.00000 0.00001 0.00001 2.09962 A1 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A2 2.09736 0.00000 -0.00001 -0.00001 -0.00002 2.09733 A3 2.09637 0.00000 0.00001 0.00001 0.00003 2.09640 A4 2.08588 0.00000 -0.00001 -0.00002 -0.00003 2.08586 A5 2.10882 0.00000 0.00000 0.00000 0.00000 2.10883 A6 2.08848 0.00000 0.00001 0.00001 0.00002 2.08850 A7 2.08681 0.00000 -0.00001 -0.00001 -0.00003 2.08678 A8 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A9 2.08770 0.00000 0.00001 0.00001 0.00002 2.08772 A10 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A11 2.09474 0.00000 0.00001 0.00001 0.00002 2.09477 A12 2.09573 0.00000 -0.00001 -0.00001 -0.00002 2.09571 A13 1.91638 0.00000 -0.00002 0.00002 0.00000 1.91638 A14 1.87770 0.00000 0.00002 -0.00002 0.00000 1.87770 A15 1.69660 0.00000 -0.00003 0.00001 -0.00002 1.69658 A16 2.05608 0.00000 -0.00004 0.00000 -0.00004 2.05603 A17 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A18 2.05705 0.00000 0.00001 0.00001 0.00002 2.05707 A19 2.14550 0.00000 0.00000 -0.00001 -0.00001 2.14549 A20 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A21 2.03649 0.00000 0.00001 0.00000 0.00001 2.03650 A22 2.16008 0.00000 -0.00001 0.00000 -0.00001 2.16007 A23 1.98422 0.00000 0.00000 0.00000 0.00001 1.98423 A24 1.89561 0.00000 -0.00001 0.00000 -0.00002 1.89560 A25 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A26 1.93645 0.00000 0.00000 0.00001 0.00001 1.93646 A27 1.91349 0.00000 0.00000 -0.00001 0.00000 1.91349 A28 1.85351 0.00000 0.00000 0.00000 0.00000 1.85352 A29 2.00159 0.00000 -0.00002 0.00000 -0.00001 2.00158 A30 1.88231 0.00000 0.00001 0.00000 0.00001 1.88232 A31 1.78357 0.00000 0.00000 0.00000 -0.00001 1.78356 A32 1.92876 0.00000 0.00000 -0.00001 0.00000 1.92876 A33 1.95183 0.00000 0.00001 0.00000 0.00001 1.95183 A34 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 D1 3.13597 0.00000 0.00001 -0.00002 -0.00001 3.13596 D2 -0.00341 0.00000 0.00000 0.00002 0.00001 -0.00339 D3 -0.00295 0.00000 0.00001 -0.00002 -0.00001 -0.00296 D4 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D5 0.00186 0.00000 0.00000 -0.00001 -0.00001 0.00185 D6 -3.13761 0.00000 -0.00001 0.00001 0.00000 -3.13761 D7 3.14079 0.00000 -0.00001 0.00000 -0.00001 3.14078 D8 0.00132 0.00000 -0.00002 0.00002 0.00000 0.00131 D9 0.00331 0.00000 0.00001 -0.00002 -0.00001 0.00330 D10 3.11717 0.00000 0.00000 -0.00004 -0.00004 3.11713 D11 -3.13607 0.00000 0.00000 0.00001 0.00001 -3.13606 D12 -0.02220 0.00000 -0.00001 -0.00001 -0.00002 -0.02222 D13 -3.13881 0.00000 -0.00001 0.00004 0.00003 -3.13878 D14 0.00066 0.00000 0.00000 0.00002 0.00002 0.00068 D15 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D16 3.13922 0.00000 0.00001 -0.00001 0.00000 3.13922 D17 0.00016 0.00000 0.00001 -0.00001 -0.00001 0.00015 D18 3.12198 0.00000 -0.00002 0.00000 -0.00002 3.12196 D19 3.13871 0.00000 0.00001 -0.00004 -0.00003 3.13868 D20 -0.02265 0.00000 -0.00002 -0.00003 -0.00005 -0.02270 D21 0.88446 0.00000 -0.00009 -0.00001 -0.00010 0.88437 D22 -1.06446 0.00000 -0.00009 0.00000 -0.00009 -1.06455 D23 -1.18391 0.00000 0.00005 -0.00001 0.00004 -1.18387 D24 0.98095 0.00000 0.00004 0.00000 0.00004 0.98099 D25 2.97887 0.00000 0.00004 -0.00001 0.00004 2.97891 D26 0.79650 0.00000 0.00002 0.00001 0.00003 0.79653 D27 2.96136 0.00000 0.00002 0.00001 0.00003 2.96139 D28 -1.32390 0.00000 0.00002 0.00001 0.00003 -1.32387 D29 0.84736 0.00000 0.00014 0.00000 0.00014 0.84751 D30 -1.30949 0.00000 0.00014 0.00001 0.00015 -1.30934 D31 2.96267 0.00000 0.00014 0.00001 0.00014 2.96282 D32 -0.00166 0.00000 -0.00001 0.00002 0.00001 -0.00165 D33 -3.11345 0.00000 0.00000 0.00004 0.00004 -3.11341 D34 -3.12242 0.00000 0.00002 0.00000 0.00002 -3.12240 D35 0.04897 0.00000 0.00004 0.00002 0.00006 0.04903 D36 2.75747 0.00000 0.00004 -0.00003 0.00001 2.75747 D37 0.61489 0.00000 0.00005 -0.00003 0.00002 0.61490 D38 -1.42688 0.00000 0.00004 -0.00003 0.00001 -1.42687 D39 -0.40469 0.00000 0.00000 -0.00001 -0.00001 -0.40470 D40 -2.54727 0.00000 0.00001 -0.00001 0.00000 -2.54727 D41 1.69415 0.00000 0.00000 -0.00001 -0.00001 1.69414 D42 2.93597 0.00000 -0.00010 0.00000 -0.00009 2.93587 D43 -1.21537 0.00000 -0.00010 0.00001 -0.00009 -1.21547 D44 0.91572 0.00000 -0.00009 0.00000 -0.00008 0.91563 D45 -0.23464 0.00000 -0.00011 -0.00002 -0.00013 -0.23477 D46 1.89720 0.00000 -0.00011 -0.00001 -0.00012 1.89707 D47 -2.25489 0.00000 -0.00010 -0.00002 -0.00012 -2.25501 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.255831D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4064 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3932 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,12) 1.409 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0888 -DE/DX = 0.0 ! ! R10 R(9,10) 1.464 -DE/DX = 0.0 ! ! R11 R(10,11) 1.6873 -DE/DX = 0.0 ! ! R12 R(10,14) 1.823 -DE/DX = 0.0 ! ! R13 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4047 -DE/DX = 0.0 ! ! R15 R(12,14) 1.4904 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5052 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1081 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1096 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1119 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1111 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7169 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1698 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1131 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.5123 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.8266 -DE/DX = 0.0 ! ! A6 A(6,2,13) 119.6609 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.5654 -DE/DX = 0.0 ! ! A8 A(4,3,12) 120.8178 -DE/DX = 0.0 ! ! A9 A(7,3,12) 119.6166 -DE/DX = 0.0 ! ! A10 A(1,4,3) 119.9034 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.0198 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.0767 -DE/DX = 0.0 ! ! A13 A(9,10,11) 109.8003 -DE/DX = 0.0 ! ! A14 A(9,10,14) 107.5841 -DE/DX = 0.0 ! ! A15 A(11,10,14) 97.2079 -DE/DX = 0.0 ! ! A16 A(10,11,17) 117.8045 -DE/DX = 0.0 ! ! A17 A(3,12,13) 119.2012 -DE/DX = 0.0 ! ! A18 A(3,12,14) 117.8605 -DE/DX = 0.0 ! ! A19 A(13,12,14) 122.928 -DE/DX = 0.0 ! ! A20 A(2,13,12) 119.5338 -DE/DX = 0.0 ! ! A21 A(2,13,17) 116.682 -DE/DX = 0.0 ! ! A22 A(12,13,17) 123.7636 -DE/DX = 0.0 ! ! A23 A(10,14,12) 113.6876 -DE/DX = 0.0 ! ! A24 A(10,14,15) 108.6106 -DE/DX = 0.0 ! ! A25 A(10,14,16) 107.4316 -DE/DX = 0.0 ! ! A26 A(12,14,15) 110.9504 -DE/DX = 0.0 ! ! A27 A(12,14,16) 109.6349 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1984 -DE/DX = 0.0 ! ! A29 A(11,17,13) 114.6828 -DE/DX = 0.0 ! ! A30 A(11,17,18) 107.8487 -DE/DX = 0.0 ! ! A31 A(11,17,19) 102.1909 -DE/DX = 0.0 ! ! A32 A(13,17,18) 110.5097 -DE/DX = 0.0 ! ! A33 A(13,17,19) 111.8313 -DE/DX = 0.0 ! ! A34 A(18,17,19) 109.3758 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.6781 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -0.1951 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.1691 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 179.9577 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.1067 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.7718 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.954 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0754 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 0.1894 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) 178.6008 -DE/DX = 0.0 ! ! D11 D(6,2,13,12) -179.6836 -DE/DX = 0.0 ! ! D12 D(6,2,13,17) -1.2722 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.8405 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.0379 -DE/DX = 0.0 ! ! D15 D(12,3,4,1) -0.0146 -DE/DX = 0.0 ! ! D16 D(12,3,4,8) 179.8638 -DE/DX = 0.0 ! ! D17 D(4,3,12,13) 0.0092 -DE/DX = 0.0 ! ! D18 D(4,3,12,14) 178.8763 -DE/DX = 0.0 ! ! D19 D(7,3,12,13) 179.835 -DE/DX = 0.0 ! ! D20 D(7,3,12,14) -1.2979 -DE/DX = 0.0 ! ! D21 D(9,10,11,17) 50.676 -DE/DX = 0.0 ! ! D22 D(14,10,11,17) -60.9889 -DE/DX = 0.0 ! ! D23 D(9,10,14,12) -67.8329 -DE/DX = 0.0 ! ! D24 D(9,10,14,15) 56.2043 -DE/DX = 0.0 ! ! D25 D(9,10,14,16) 170.6769 -DE/DX = 0.0 ! ! D26 D(11,10,14,12) 45.6364 -DE/DX = 0.0 ! ! D27 D(11,10,14,15) 169.6736 -DE/DX = 0.0 ! ! D28 D(11,10,14,16) -75.8538 -DE/DX = 0.0 ! ! D29 D(10,11,17,13) 48.5504 -DE/DX = 0.0 ! ! D30 D(10,11,17,18) -75.0282 -DE/DX = 0.0 ! ! D31 D(10,11,17,19) 169.7487 -DE/DX = 0.0 ! ! D32 D(3,12,13,2) -0.0949 -DE/DX = 0.0 ! ! D33 D(3,12,13,17) -178.3874 -DE/DX = 0.0 ! ! D34 D(14,12,13,2) -178.9016 -DE/DX = 0.0 ! ! D35 D(14,12,13,17) 2.8059 -DE/DX = 0.0 ! ! D36 D(3,12,14,10) 157.9913 -DE/DX = 0.0 ! ! D37 D(3,12,14,15) 35.2304 -DE/DX = 0.0 ! ! D38 D(3,12,14,16) -81.7541 -DE/DX = 0.0 ! ! D39 D(13,12,14,10) -23.1869 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) -145.9478 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) 97.0677 -DE/DX = 0.0 ! ! D42 D(2,13,17,11) 168.2185 -DE/DX = 0.0 ! ! D43 D(2,13,17,18) -69.6358 -DE/DX = 0.0 ! ! D44 D(2,13,17,19) 52.4669 -DE/DX = 0.0 ! ! D45 D(12,13,17,11) -13.4441 -DE/DX = 0.0 ! ! D46 D(12,13,17,18) 108.7015 -DE/DX = 0.0 ! ! D47 D(12,13,17,19) -129.1958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.099666 0.557447 0.249070 2 6 0 1.943744 1.325613 0.124549 3 6 0 1.774465 -1.453027 0.029993 4 6 0 3.013220 -0.839157 0.202514 5 1 0 4.065406 1.040496 0.384445 6 1 0 2.014223 2.412355 0.166549 7 1 0 1.713264 -2.539645 -0.002805 8 1 0 3.912795 -1.444259 0.303019 9 8 0 -2.130426 -0.275708 1.619359 10 16 0 -2.156336 -0.439887 0.164840 11 8 0 -1.705579 1.004648 -0.581514 12 6 0 0.600105 -0.685277 -0.098836 13 6 0 0.688710 0.715850 -0.051776 14 6 0 -0.686083 -1.409229 -0.306246 15 1 0 -0.697847 -2.364796 0.254774 16 1 0 -0.794231 -1.677810 -1.377378 17 6 0 -0.501426 1.632893 -0.143271 18 1 0 -0.703771 2.108002 0.841467 19 1 0 -0.356210 2.422970 -0.910842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393463 0.000000 3 C 2.417883 2.785397 0.000000 4 C 1.400051 2.415799 1.393238 0.000000 5 H 1.088263 2.156452 3.404659 2.161779 0.000000 6 H 2.150740 1.089835 3.875218 3.401708 2.477262 7 H 3.402577 3.874217 1.088834 2.150279 4.301156 8 H 2.161230 3.403116 2.155707 1.088800 2.490768 9 O 5.470439 4.625749 4.377253 5.364887 6.453351 10 S 5.350451 4.464221 4.061507 5.185088 6.399206 11 O 4.896963 3.730832 4.304047 5.126537 5.851379 12 C 2.813042 2.428775 1.408957 2.436722 3.901303 13 C 2.434812 1.406419 2.426846 2.808212 3.420199 14 C 4.302102 3.818499 2.483802 3.777388 5.390255 15 H 4.791726 4.540273 2.644650 4.012770 5.856740 16 H 4.775368 4.332764 2.937587 4.206671 5.840315 17 C 3.778674 2.478912 3.838308 4.310839 4.635232 18 H 4.149854 2.852270 4.413737 4.786442 4.908512 19 H 4.094954 2.750639 4.521979 4.820175 4.810373 6 7 8 9 10 6 H 0.000000 7 H 4.964027 0.000000 8 H 4.300776 2.476154 0.000000 9 O 5.149219 4.746659 6.294345 0.000000 10 S 5.052608 4.405779 6.153227 1.463985 0.000000 11 O 4.046995 4.958367 6.192388 2.581404 1.687277 12 C 3.415478 2.164954 3.422201 3.252036 2.779875 13 C 2.163974 3.413262 3.897009 3.423946 3.078463 14 C 4.703158 2.669603 4.639193 2.660630 1.822962 15 H 5.494022 2.431126 4.701886 2.877266 2.416724 16 H 5.196208 2.986593 5.003436 3.568156 2.401295 17 C 2.651799 4.725956 5.399387 3.066475 2.670220 18 H 2.817026 5.306174 5.849886 2.884881 3.009901 19 H 2.603812 5.452962 5.886707 4.102758 3.548731 11 12 13 14 15 11 O 0.000000 12 C 2.899139 0.000000 13 C 2.469139 1.404715 0.000000 14 C 2.634757 1.490437 2.543771 0.000000 15 H 3.614976 2.151860 3.392181 1.108148 0.000000 16 H 2.942709 2.136344 3.112225 1.109574 1.773460 17 C 1.427142 2.566955 1.505245 3.052075 4.022255 18 H 2.060555 3.222836 2.162169 3.699793 4.511116 19 H 1.985168 3.351879 2.178097 3.893597 4.939441 16 17 18 19 16 H 0.000000 17 C 3.545350 0.000000 18 H 4.389058 1.111927 0.000000 19 H 4.150411 1.111069 1.813999 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 3.059550 0.528555 0.272135 2 6 0 1.918016 1.319764 0.159760 3 6 0 1.718934 -1.443691 -0.126810 4 6 0 2.958091 -0.860461 0.129019 5 1 0 4.025626 0.987647 0.472755 6 1 0 1.999971 2.400172 0.276990 7 1 0 1.645927 -2.524720 -0.234536 8 1 0 3.846255 -1.483719 0.219572 9 8 0 -2.225219 -0.319191 1.402731 10 16 0 -2.201770 -0.385678 -0.059555 11 8 0 -1.707712 1.098792 -0.691345 12 6 0 0.559122 -0.652345 -0.244142 13 6 0 0.662774 0.741120 -0.100146 14 6 0 -0.727522 -1.342396 -0.543780 15 1 0 -0.770503 -2.332962 -0.048884 16 1 0 -0.801027 -1.537419 -1.633604 17 6 0 -0.512333 1.679148 -0.170776 18 1 0 -0.743587 2.090416 0.836081 19 1 0 -0.330687 2.516466 -0.878149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488184 0.7369207 0.6155890 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78519 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201216 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119039 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850818 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847929 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854400 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.691589 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.784066 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572260 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.896945 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.092868 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606983 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807117 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.805161 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019417 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852902 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.844781 Mulliken charges: 1 1 C -0.158019 2 C -0.142129 3 C -0.201216 4 C -0.119039 5 H 0.149182 6 H 0.147639 7 H 0.152071 8 H 0.145600 9 O -0.691589 10 S 1.215934 11 O -0.572260 12 C 0.103055 13 C -0.092868 14 C -0.606983 15 H 0.192883 16 H 0.194839 17 C -0.019417 18 H 0.147098 19 H 0.155219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008836 2 C 0.005510 3 C -0.049145 4 C 0.026560 9 O -0.691589 10 S 1.215934 11 O -0.572260 12 C 0.103055 13 C -0.092868 14 C -0.219261 17 C 0.282900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4433 Y= -0.9231 Z= -2.6672 Tot= 3.1700 N-N= 3.431214277966D+02 E-N=-6.145734681301D+02 KE=-3.440782386984D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|APS315|02-Mar-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,3.0996660205,0.5574469705,0.2490700402|C, 1.9437444859,1.3256127137,0.1245491875|C,1.774465265,-1.4530274112,0.0 299928598|C,3.0132196675,-0.8391567606,0.2025139958|H,4.0654062339,1.0 404960218,0.3844453277|H,2.0142231203,2.41235549,0.166548885|H,1.71326 3792,-2.5396450374,-0.0028046888|H,3.912795107,-1.4442587711,0.3030188 477|O,-2.1304259924,-0.275708339,1.6193588759|S,-2.1563358175,-0.43988 65559,0.1648397982|O,-1.7055794446,1.0046479964,-0.5815136989|C,0.6001 049169,-0.6852771568,-0.0988356172|C,0.6887097985,0.7158500974,-0.0517 757536|C,-0.6860828436,-1.4092286582,-0.3062459598|H,-0.6978467462,-2. 3647958492,0.2547744959|H,-0.7942309155,-1.677810306,-1.3773775259|C,- 0.501425834,1.6328931155,-0.143271292|H,-0.7037710504,2.1080022219,0.8 414671106|H,-0.3562095833,2.4229695683,-0.9108420682||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0780083|RMSD=8.974e-009|RMSF=5.916e-006|Dipol e=0.5365646,-0.4259532,-1.0421844|PG=C01 [X(C8H8O2S1)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 17:18:28 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0996660205,0.5574469705,0.2490700402 C,0,1.9437444859,1.3256127137,0.1245491875 C,0,1.774465265,-1.4530274112,0.0299928598 C,0,3.0132196675,-0.8391567606,0.2025139958 H,0,4.0654062339,1.0404960218,0.3844453277 H,0,2.0142231203,2.41235549,0.166548885 H,0,1.713263792,-2.5396450374,-0.0028046888 H,0,3.912795107,-1.4442587711,0.3030188477 O,0,-2.1304259924,-0.275708339,1.6193588759 S,0,-2.1563358175,-0.4398865559,0.1648397982 O,0,-1.7055794446,1.0046479964,-0.5815136989 C,0,0.6001049169,-0.6852771568,-0.0988356172 C,0,0.6887097985,0.7158500974,-0.0517757536 C,0,-0.6860828436,-1.4092286582,-0.3062459598 H,0,-0.6978467462,-2.3647958492,0.2547744959 H,0,-0.7942309155,-1.677810306,-1.3773775259 C,0,-0.501425834,1.6328931155,-0.143271292 H,0,-0.7037710504,2.1080022219,0.8414671106 H,0,-0.3562095833,2.4229695683,-0.9108420682 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4001 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0898 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4064 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3932 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.409 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.464 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.6873 calculate D2E/DX2 analytically ! ! R12 R(10,14) 1.823 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.4271 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4047 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.4904 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5052 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1081 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1096 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1119 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1111 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7169 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1698 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1131 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.5123 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.8266 calculate D2E/DX2 analytically ! ! A6 A(6,2,13) 119.6609 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.5654 calculate D2E/DX2 analytically ! ! A8 A(4,3,12) 120.8178 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 119.6166 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 119.9034 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.0198 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.0767 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 109.8003 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 107.5841 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 97.2079 calculate D2E/DX2 analytically ! ! A16 A(10,11,17) 117.8045 calculate D2E/DX2 analytically ! ! A17 A(3,12,13) 119.2012 calculate D2E/DX2 analytically ! ! A18 A(3,12,14) 117.8605 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 122.928 calculate D2E/DX2 analytically ! ! A20 A(2,13,12) 119.5338 calculate D2E/DX2 analytically ! ! A21 A(2,13,17) 116.682 calculate D2E/DX2 analytically ! ! A22 A(12,13,17) 123.7636 calculate D2E/DX2 analytically ! ! A23 A(10,14,12) 113.6876 calculate D2E/DX2 analytically ! ! A24 A(10,14,15) 108.6106 calculate D2E/DX2 analytically ! ! A25 A(10,14,16) 107.4316 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 110.9504 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 109.6349 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 106.1984 calculate D2E/DX2 analytically ! ! A29 A(11,17,13) 114.6828 calculate D2E/DX2 analytically ! ! A30 A(11,17,18) 107.8487 calculate D2E/DX2 analytically ! ! A31 A(11,17,19) 102.1909 calculate D2E/DX2 analytically ! ! A32 A(13,17,18) 110.5097 calculate D2E/DX2 analytically ! ! A33 A(13,17,19) 111.8313 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 109.3758 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.6781 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -0.1951 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.1691 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 179.9577 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.1067 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.7718 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.954 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0754 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 0.1894 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) 178.6008 calculate D2E/DX2 analytically ! ! D11 D(6,2,13,12) -179.6836 calculate D2E/DX2 analytically ! ! D12 D(6,2,13,17) -1.2722 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.8405 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.0379 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,1) -0.0146 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,8) 179.8638 calculate D2E/DX2 analytically ! ! D17 D(4,3,12,13) 0.0092 calculate D2E/DX2 analytically ! ! D18 D(4,3,12,14) 178.8763 calculate D2E/DX2 analytically ! ! D19 D(7,3,12,13) 179.835 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,14) -1.2979 calculate D2E/DX2 analytically ! ! D21 D(9,10,11,17) 50.676 calculate D2E/DX2 analytically ! ! D22 D(14,10,11,17) -60.9889 calculate D2E/DX2 analytically ! ! D23 D(9,10,14,12) -67.8329 calculate D2E/DX2 analytically ! ! D24 D(9,10,14,15) 56.2043 calculate D2E/DX2 analytically ! ! D25 D(9,10,14,16) 170.6769 calculate D2E/DX2 analytically ! ! D26 D(11,10,14,12) 45.6364 calculate D2E/DX2 analytically ! ! D27 D(11,10,14,15) 169.6736 calculate D2E/DX2 analytically ! ! D28 D(11,10,14,16) -75.8538 calculate D2E/DX2 analytically ! ! D29 D(10,11,17,13) 48.5504 calculate D2E/DX2 analytically ! ! D30 D(10,11,17,18) -75.0282 calculate D2E/DX2 analytically ! ! D31 D(10,11,17,19) 169.7487 calculate D2E/DX2 analytically ! ! D32 D(3,12,13,2) -0.0949 calculate D2E/DX2 analytically ! ! D33 D(3,12,13,17) -178.3874 calculate D2E/DX2 analytically ! ! D34 D(14,12,13,2) -178.9016 calculate D2E/DX2 analytically ! ! D35 D(14,12,13,17) 2.8059 calculate D2E/DX2 analytically ! ! D36 D(3,12,14,10) 157.9913 calculate D2E/DX2 analytically ! ! D37 D(3,12,14,15) 35.2304 calculate D2E/DX2 analytically ! ! D38 D(3,12,14,16) -81.7541 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,10) -23.1869 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) -145.9478 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,16) 97.0677 calculate D2E/DX2 analytically ! ! D42 D(2,13,17,11) 168.2185 calculate D2E/DX2 analytically ! ! D43 D(2,13,17,18) -69.6358 calculate D2E/DX2 analytically ! ! D44 D(2,13,17,19) 52.4669 calculate D2E/DX2 analytically ! ! D45 D(12,13,17,11) -13.4441 calculate D2E/DX2 analytically ! ! D46 D(12,13,17,18) 108.7015 calculate D2E/DX2 analytically ! ! D47 D(12,13,17,19) -129.1958 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 3.099666 0.557447 0.249070 2 6 0 1.943744 1.325613 0.124549 3 6 0 1.774465 -1.453027 0.029993 4 6 0 3.013220 -0.839157 0.202514 5 1 0 4.065406 1.040496 0.384445 6 1 0 2.014223 2.412355 0.166549 7 1 0 1.713264 -2.539645 -0.002805 8 1 0 3.912795 -1.444259 0.303019 9 8 0 -2.130426 -0.275708 1.619359 10 16 0 -2.156336 -0.439887 0.164840 11 8 0 -1.705579 1.004648 -0.581514 12 6 0 0.600105 -0.685277 -0.098836 13 6 0 0.688710 0.715850 -0.051776 14 6 0 -0.686083 -1.409229 -0.306246 15 1 0 -0.697847 -2.364796 0.254774 16 1 0 -0.794231 -1.677810 -1.377378 17 6 0 -0.501426 1.632893 -0.143271 18 1 0 -0.703771 2.108002 0.841467 19 1 0 -0.356210 2.422970 -0.910842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393463 0.000000 3 C 2.417883 2.785397 0.000000 4 C 1.400051 2.415799 1.393238 0.000000 5 H 1.088263 2.156452 3.404659 2.161779 0.000000 6 H 2.150740 1.089835 3.875218 3.401708 2.477262 7 H 3.402577 3.874217 1.088834 2.150279 4.301156 8 H 2.161230 3.403116 2.155707 1.088800 2.490768 9 O 5.470439 4.625749 4.377253 5.364887 6.453351 10 S 5.350451 4.464221 4.061507 5.185088 6.399206 11 O 4.896963 3.730832 4.304047 5.126537 5.851379 12 C 2.813042 2.428775 1.408957 2.436722 3.901303 13 C 2.434812 1.406419 2.426846 2.808212 3.420199 14 C 4.302102 3.818499 2.483802 3.777388 5.390255 15 H 4.791726 4.540273 2.644650 4.012770 5.856740 16 H 4.775368 4.332764 2.937587 4.206671 5.840315 17 C 3.778674 2.478912 3.838308 4.310839 4.635232 18 H 4.149854 2.852270 4.413737 4.786442 4.908512 19 H 4.094954 2.750639 4.521979 4.820175 4.810373 6 7 8 9 10 6 H 0.000000 7 H 4.964027 0.000000 8 H 4.300776 2.476154 0.000000 9 O 5.149219 4.746659 6.294345 0.000000 10 S 5.052608 4.405779 6.153227 1.463985 0.000000 11 O 4.046995 4.958367 6.192388 2.581404 1.687277 12 C 3.415478 2.164954 3.422201 3.252036 2.779875 13 C 2.163974 3.413262 3.897009 3.423946 3.078463 14 C 4.703158 2.669603 4.639193 2.660630 1.822962 15 H 5.494022 2.431126 4.701886 2.877266 2.416724 16 H 5.196208 2.986593 5.003436 3.568156 2.401295 17 C 2.651799 4.725956 5.399387 3.066475 2.670220 18 H 2.817026 5.306174 5.849886 2.884881 3.009901 19 H 2.603812 5.452962 5.886707 4.102758 3.548731 11 12 13 14 15 11 O 0.000000 12 C 2.899139 0.000000 13 C 2.469139 1.404715 0.000000 14 C 2.634757 1.490437 2.543771 0.000000 15 H 3.614976 2.151860 3.392181 1.108148 0.000000 16 H 2.942709 2.136344 3.112225 1.109574 1.773460 17 C 1.427142 2.566955 1.505245 3.052075 4.022255 18 H 2.060555 3.222836 2.162169 3.699793 4.511116 19 H 1.985168 3.351879 2.178097 3.893597 4.939441 16 17 18 19 16 H 0.000000 17 C 3.545350 0.000000 18 H 4.389058 1.111927 0.000000 19 H 4.150411 1.111069 1.813999 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 3.059550 0.528555 0.272135 2 6 0 1.918016 1.319764 0.159760 3 6 0 1.718934 -1.443691 -0.126810 4 6 0 2.958091 -0.860461 0.129019 5 1 0 4.025626 0.987647 0.472755 6 1 0 1.999971 2.400172 0.276990 7 1 0 1.645927 -2.524720 -0.234536 8 1 0 3.846255 -1.483719 0.219572 9 8 0 -2.225219 -0.319191 1.402731 10 16 0 -2.201770 -0.385678 -0.059555 11 8 0 -1.707712 1.098792 -0.691345 12 6 0 0.559122 -0.652345 -0.244142 13 6 0 0.662774 0.741120 -0.100146 14 6 0 -0.727522 -1.342396 -0.543780 15 1 0 -0.770503 -2.332962 -0.048884 16 1 0 -0.801027 -1.537419 -1.633604 17 6 0 -0.512333 1.679148 -0.170776 18 1 0 -0.743587 2.090416 0.836081 19 1 0 -0.330687 2.516466 -0.878149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488184 0.7369207 0.6155890 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1214277966 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: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Product\Ex3_EndoProd_aps315.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) = -0.780082682861E-01 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78519 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201216 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119039 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850818 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847929 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854400 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.691589 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.784066 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572260 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.896945 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.092868 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606983 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807117 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.805161 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019417 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852902 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.844781 Mulliken charges: 1 1 C -0.158019 2 C -0.142129 3 C -0.201216 4 C -0.119039 5 H 0.149182 6 H 0.147639 7 H 0.152071 8 H 0.145600 9 O -0.691589 10 S 1.215934 11 O -0.572260 12 C 0.103055 13 C -0.092868 14 C -0.606983 15 H 0.192883 16 H 0.194839 17 C -0.019417 18 H 0.147098 19 H 0.155219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008836 2 C 0.005510 3 C -0.049145 4 C 0.026560 9 O -0.691589 10 S 1.215934 11 O -0.572260 12 C 0.103055 13 C -0.092868 14 C -0.219261 17 C 0.282900 APT charges: 1 1 C -0.241852 2 C -0.124375 3 C -0.242675 4 C -0.133476 5 H 0.188375 6 H 0.170477 7 H 0.178502 8 H 0.180705 9 O -0.775201 10 S 1.564369 11 O -0.781142 12 C 0.192384 13 C -0.109864 14 C -0.813841 15 H 0.217866 16 H 0.200786 17 C 0.083887 18 H 0.113374 19 H 0.131713 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053477 2 C 0.046102 3 C -0.064173 4 C 0.047229 9 O -0.775201 10 S 1.564369 11 O -0.781142 12 C 0.192384 13 C -0.109864 14 C -0.395190 17 C 0.328974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4433 Y= -0.9231 Z= -2.6672 Tot= 3.1700 N-N= 3.431214277966D+02 E-N=-6.145734681061D+02 KE=-3.440782387021D+01 Exact polarizability: 119.844 -0.596 102.528 1.171 0.676 50.090 Approx polarizability: 87.924 0.840 93.853 2.990 0.607 44.291 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 --- -1.1299 -0.5357 -0.1030 0.1887 1.0354 1.4541 Low frequencies --- 27.8888 97.2472 141.3214 Diagonal vibrational polarizability: 184.7913114 48.9421538 59.0523880 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.8887 97.2472 141.3214 Red. masses -- 4.1161 5.3651 2.9701 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.7000 9.0865 11.3884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 2 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 3 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.12 4 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 5 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 6 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 7 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 8 1 -0.09 -0.04 0.22 0.05 0.05 -0.28 -0.05 -0.01 0.15 9 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 10 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 11 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 12 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 13 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 14 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 15 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 16 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 17 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 18 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 19 1 -0.01 -0.11 -0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 4 5 6 A A A Frequencies -- 225.4678 254.8644 294.3834 Red. masses -- 3.1024 3.3811 7.3364 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3581 3.3138 19.6040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 2 6 0.03 0.01 -0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 3 6 0.04 0.02 -0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 4 6 -0.01 -0.01 0.16 -0.04 0.00 0.00 0.11 0.06 0.00 5 1 -0.06 -0.02 0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 6 1 0.04 0.03 -0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 7 1 0.07 0.03 -0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 8 1 -0.05 -0.03 0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 9 8 -0.06 0.05 0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 10 16 0.00 -0.01 0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 11 8 -0.01 0.01 0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 12 6 0.03 0.01 -0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 13 6 0.04 0.01 -0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 14 6 0.00 -0.03 0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 15 1 0.07 0.05 0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 16 1 -0.11 -0.22 0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 17 6 -0.01 -0.03 0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 18 1 0.05 -0.27 0.20 0.03 0.06 0.02 0.29 0.16 -0.05 19 1 -0.11 0.15 0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 7 8 9 A A A Frequencies -- 338.9676 393.0087 410.1212 Red. masses -- 5.8837 9.0045 2.4855 Frc consts -- 0.3983 0.8194 0.2463 IR Inten -- 20.3484 26.3010 12.1194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.01 0.20 -0.05 0.11 0.03 0.00 -0.03 2 6 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 -0.01 0.15 3 6 0.15 -0.05 0.01 0.13 0.05 0.00 -0.02 0.00 0.16 4 6 0.09 0.14 0.02 0.19 -0.04 -0.02 0.02 0.00 -0.06 5 1 -0.08 0.26 0.02 0.18 -0.07 0.24 0.03 -0.01 -0.05 6 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 -0.06 -0.05 0.54 7 1 0.32 -0.06 0.03 0.10 0.06 -0.09 -0.09 -0.04 0.55 8 1 0.16 0.24 0.04 0.17 -0.08 -0.13 0.02 0.00 -0.12 9 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 -0.01 0.00 0.01 10 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 -0.01 0.00 0.01 11 8 0.10 0.02 -0.16 -0.25 -0.01 -0.01 -0.02 0.00 0.00 12 6 0.03 -0.22 -0.02 0.09 0.05 0.13 0.03 0.03 -0.18 13 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 0.05 0.03 -0.20 14 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 15 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 0.06 0.08 0.18 16 1 -0.18 0.19 -0.08 0.12 0.14 0.10 -0.11 -0.19 0.05 17 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 -0.01 -0.03 0.00 18 1 0.04 -0.26 0.07 -0.09 -0.24 -0.01 0.05 -0.26 0.12 19 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 -0.12 0.14 0.17 10 11 12 A A A Frequencies -- 437.0455 454.8019 568.7219 Red. masses -- 6.2529 2.7005 6.2542 Frc consts -- 0.7037 0.3291 1.1918 IR Inten -- 21.7285 1.4302 1.5828 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 -0.05 0.02 0.19 -0.25 0.03 -0.08 2 6 0.07 0.07 0.06 0.01 0.04 -0.09 -0.04 0.29 0.06 3 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 -0.03 -0.31 -0.07 4 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 -0.22 -0.02 0.00 5 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 -0.14 -0.14 -0.14 6 1 -0.05 0.07 0.12 0.00 0.06 -0.23 -0.06 0.26 0.17 7 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 -0.05 -0.28 -0.11 8 1 -0.17 0.06 0.25 0.04 0.08 -0.57 -0.09 0.17 0.13 9 8 0.09 0.07 -0.04 0.01 0.01 -0.02 0.03 0.00 -0.03 10 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.03 11 8 0.22 -0.13 0.17 0.07 -0.01 0.05 0.01 -0.06 0.06 12 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.13 0.18 0.00 0.05 13 6 0.11 -0.05 0.06 0.04 0.00 -0.12 0.14 -0.01 -0.03 14 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 0.10 0.21 0.10 15 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 0.06 0.21 0.12 16 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 0.16 0.22 0.09 17 6 0.21 -0.03 0.02 0.06 0.01 0.00 0.08 -0.16 -0.02 18 1 0.28 0.24 -0.08 0.14 -0.09 0.07 0.14 -0.18 0.01 19 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 0.02 -0.15 -0.03 13 14 15 A A A Frequencies -- 613.9009 639.1933 663.1700 Red. masses -- 6.2130 3.4204 5.8231 Frc consts -- 1.3796 0.8234 1.5089 IR Inten -- 36.0363 26.2398 68.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 2 6 -0.18 -0.07 -0.07 0.05 0.05 -0.07 -0.02 -0.07 0.05 3 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 4 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 5 1 -0.30 0.09 0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 6 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 7 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 8 1 0.28 0.02 0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 9 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 10 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 11 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 12 6 0.14 0.03 -0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 13 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 14 6 0.08 0.08 0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 15 1 0.12 0.12 0.07 0.06 0.15 0.23 -0.17 -0.10 -0.20 16 1 0.05 0.07 0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 17 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 18 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 19 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 16 17 18 A A A Frequencies -- 746.9430 792.7597 828.0926 Red. masses -- 4.9301 1.2672 4.6026 Frc consts -- 1.6206 0.4692 1.8596 IR Inten -- 22.7600 47.8234 13.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 2 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 3 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 4 6 0.00 0.05 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 5 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 6 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 7 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 10 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 11 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 12 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 13 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 14 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 15 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 16 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 17 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 19 20 21 A A A Frequencies -- 854.8527 873.4848 897.5020 Red. masses -- 1.9673 2.7183 1.4066 Frc consts -- 0.8470 1.2219 0.6675 IR Inten -- 41.3207 16.6068 10.1568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 -0.01 -0.02 -0.04 0.00 0.00 -0.03 2 6 0.02 0.10 0.05 0.06 0.15 -0.02 0.02 0.01 -0.09 3 6 0.03 0.01 -0.02 0.06 -0.09 0.04 -0.02 0.01 0.09 4 6 0.06 -0.04 0.02 0.10 -0.03 0.01 -0.02 -0.01 0.06 5 1 0.03 -0.03 -0.31 -0.03 -0.08 0.26 -0.03 -0.02 0.18 6 1 0.15 0.12 -0.26 0.11 0.10 0.32 -0.09 -0.05 0.53 7 1 0.00 -0.02 0.20 0.19 -0.07 -0.25 0.06 0.06 -0.51 8 1 0.10 0.01 -0.11 0.16 0.07 0.05 0.05 0.02 -0.43 9 8 0.02 -0.01 -0.05 -0.01 0.00 0.01 0.01 0.00 -0.02 10 16 0.02 0.01 -0.01 0.04 -0.03 0.00 0.00 0.01 0.00 11 8 -0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.02 12 6 0.00 -0.02 -0.09 -0.02 -0.09 0.05 0.01 0.01 -0.05 13 6 0.04 0.03 0.02 0.06 0.05 0.01 0.00 0.00 0.00 14 6 -0.10 -0.10 0.15 -0.22 0.03 -0.11 0.02 -0.02 0.05 15 1 -0.02 -0.33 -0.40 -0.43 0.16 0.22 0.12 -0.10 -0.11 16 1 -0.38 0.47 0.03 -0.22 -0.38 -0.02 -0.12 0.18 0.02 17 6 -0.02 0.02 -0.01 -0.06 0.11 0.00 -0.01 -0.03 0.06 18 1 -0.04 0.00 0.00 -0.12 0.08 -0.01 -0.04 0.19 -0.05 19 1 -0.05 0.04 0.01 -0.16 0.12 0.01 0.11 -0.19 -0.12 22 23 24 A A A Frequencies -- 943.8498 971.1598 984.4299 Red. masses -- 1.6089 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2883 8.7281 0.4699 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 2 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 4 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 5 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 6 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 7 1 0.08 0.04 -0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 8 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 9 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 10 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 12 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 13 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 14 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 16 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 17 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 18 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 19 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 25 26 27 A A A Frequencies -- 1057.9904 1070.2218 1092.8599 Red. masses -- 2.3416 5.3134 1.7056 Frc consts -- 1.5443 3.5857 1.2002 IR Inten -- 94.6100 124.9674 40.1201 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 -0.05 0.00 2 6 -0.07 0.01 -0.01 0.17 0.00 0.03 -0.05 -0.02 -0.01 3 6 -0.08 0.04 0.02 0.17 -0.05 0.03 -0.04 0.00 -0.03 4 6 0.02 0.07 0.00 -0.05 -0.18 -0.02 0.01 0.05 0.01 5 1 -0.07 0.09 0.00 0.17 -0.25 0.00 -0.07 0.11 0.00 6 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 0.13 -0.04 0.03 7 1 0.13 0.04 -0.10 -0.38 0.00 -0.10 0.16 -0.03 0.10 8 1 -0.12 -0.14 -0.03 0.27 0.29 0.07 -0.05 -0.03 0.00 9 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 0.13 10 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 -0.08 11 8 -0.01 0.00 0.00 -0.05 -0.05 -0.02 0.00 0.00 0.00 12 6 0.06 -0.07 -0.09 -0.11 0.17 -0.03 0.02 -0.04 0.07 13 6 0.05 0.05 0.03 -0.12 -0.16 -0.02 0.04 0.05 0.00 14 6 0.00 -0.01 0.06 -0.06 0.00 0.04 0.01 0.01 -0.03 15 1 -0.58 -0.05 -0.08 0.16 -0.09 -0.13 0.59 -0.01 0.02 16 1 0.66 0.12 -0.05 0.15 0.10 -0.02 -0.71 -0.06 0.04 17 6 0.02 0.00 0.00 0.06 0.08 0.02 0.01 -0.01 0.01 18 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 0.02 0.01 0.00 19 1 -0.06 0.01 -0.01 0.08 0.04 0.03 -0.07 -0.04 -0.05 28 29 30 A A A Frequencies -- 1114.5343 1151.4970 1155.4029 Red. masses -- 5.7762 1.2207 1.3540 Frc consts -- 4.2275 0.9536 1.0649 IR Inten -- 37.1474 4.8625 4.0979 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.02 0.01 0.00 0.00 0.08 0.05 0.02 2 6 0.01 0.00 -0.01 -0.01 0.05 0.00 -0.04 0.05 0.00 3 6 0.02 -0.11 -0.01 0.00 0.04 0.00 -0.05 -0.05 -0.01 4 6 0.02 -0.03 0.00 0.01 -0.03 0.00 0.07 -0.06 0.01 5 1 0.07 0.07 0.02 0.08 -0.15 0.00 -0.16 0.52 0.02 6 1 -0.07 0.01 0.03 -0.28 0.07 -0.01 -0.39 0.09 -0.06 7 1 -0.24 -0.07 -0.05 0.03 0.03 0.02 -0.48 -0.02 -0.08 8 1 0.08 0.05 0.02 -0.18 -0.30 -0.06 -0.17 -0.40 -0.06 9 8 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 10 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.28 0.18 0.09 -0.01 0.00 -0.05 -0.01 -0.01 0.01 12 6 0.05 0.09 0.00 -0.01 -0.04 -0.01 0.02 0.00 0.01 13 6 -0.10 0.10 0.04 0.01 -0.06 0.03 0.03 0.01 -0.01 14 6 -0.09 -0.05 0.00 0.04 0.01 0.00 0.00 -0.01 -0.01 15 1 -0.03 -0.10 -0.12 -0.01 0.05 0.07 -0.02 0.00 0.01 16 1 0.05 -0.05 -0.01 -0.04 0.06 0.00 -0.09 0.01 0.00 17 6 -0.33 -0.26 -0.15 0.00 0.04 0.03 0.02 0.02 0.00 18 1 0.26 -0.10 0.00 0.59 0.07 0.14 -0.19 -0.01 -0.04 19 1 -0.61 -0.10 -0.18 -0.58 0.00 -0.17 0.16 0.01 0.04 31 32 33 A A A Frequencies -- 1162.5015 1204.4259 1234.9925 Red. masses -- 1.3676 1.1580 1.1516 Frc consts -- 1.0889 0.9897 1.0349 IR Inten -- 22.1962 39.4124 44.0560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 3 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 4 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 5 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 6 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 7 1 -0.28 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 10 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 11 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 13 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 14 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 15 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 16 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 17 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 18 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 34 35 36 A A A Frequencies -- 1242.6988 1245.3284 1275.8392 Red. masses -- 1.1656 1.2201 1.4349 Frc consts -- 1.0606 1.1149 1.3762 IR Inten -- 19.1773 4.0672 45.5359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 -0.04 0.00 0.05 0.01 0.01 2 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 0.03 -0.01 3 6 0.05 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.03 0.00 4 6 -0.03 0.00 -0.01 0.03 0.01 0.01 0.05 0.04 0.01 5 1 -0.04 0.08 0.00 0.03 -0.06 0.00 0.22 -0.35 0.00 6 1 0.27 -0.02 0.04 -0.29 0.03 -0.05 0.20 0.01 0.04 7 1 0.14 -0.01 0.02 -0.02 0.00 0.00 -0.32 0.00 -0.05 8 1 -0.24 -0.32 -0.07 0.22 0.28 0.06 -0.02 -0.06 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.00 -0.01 0.00 0.01 0.02 0.01 -0.03 -0.04 -0.01 12 6 0.03 0.04 0.01 -0.03 -0.03 -0.01 0.06 -0.01 0.01 13 6 -0.06 0.02 0.00 0.06 -0.01 0.01 -0.07 0.04 0.00 14 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.10 -0.02 -0.02 15 1 -0.25 -0.04 -0.11 0.27 0.08 0.21 0.35 0.03 0.12 16 1 -0.17 -0.11 0.03 0.20 0.21 -0.06 0.24 0.11 -0.05 17 6 -0.01 0.05 0.00 -0.03 0.07 0.01 0.00 -0.01 0.00 18 1 0.14 -0.48 0.25 -0.18 -0.47 0.18 0.48 0.03 0.10 19 1 0.27 -0.31 -0.33 0.00 -0.30 -0.42 0.41 0.01 0.14 37 38 39 A A A Frequencies -- 1282.1305 1304.2975 1347.7995 Red. masses -- 2.0800 1.3124 4.2175 Frc consts -- 2.0146 1.3155 4.5140 IR Inten -- 33.0850 16.4746 1.8355 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 2 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.01 -0.06 0.00 -0.05 0.00 -0.01 0.14 0.11 0.03 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 5 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 6 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 7 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.17 -0.07 9 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 12 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 13 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 14 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 15 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 16 1 0.01 0.10 -0.05 -0.12 -0.02 0.02 0.07 0.00 -0.04 17 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 18 1 -0.05 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.13 0.07 0.09 40 41 42 A A A Frequencies -- 1477.8353 1535.2906 1645.1317 Red. masses -- 4.6888 4.9087 10.4007 Frc consts -- 6.0335 6.8171 16.5849 IR Inten -- 18.5260 35.4862 0.9206 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 0.01 0.04 0.22 0.03 0.26 -0.40 0.01 2 6 0.06 0.17 0.03 -0.20 -0.04 -0.04 -0.34 0.19 -0.04 3 6 -0.01 0.18 0.02 -0.20 0.08 -0.03 0.26 -0.13 0.03 4 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 -0.08 0.19 0.00 5 1 -0.17 0.52 0.02 0.18 -0.15 0.02 -0.02 0.14 0.01 6 1 -0.09 0.15 0.00 0.48 -0.09 0.07 0.18 0.07 0.03 7 1 0.05 0.14 0.02 0.49 0.01 0.08 -0.02 -0.04 -0.01 8 1 0.22 0.47 0.08 0.21 0.14 0.05 -0.07 0.06 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.24 -0.11 0.03 0.23 0.16 0.05 -0.17 0.44 0.01 13 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 0.11 -0.32 -0.01 14 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 -0.03 0.00 15 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 -0.20 0.00 -0.04 16 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 -0.07 0.01 0.00 17 6 0.07 -0.01 0.01 -0.04 0.05 0.00 -0.02 0.04 0.00 18 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 -0.08 0.05 -0.06 19 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 -0.12 0.04 0.03 43 44 45 A A A Frequencies -- 1647.6784 2647.9847 2663.5359 Red. masses -- 10.6678 1.0840 1.0861 Frc consts -- 17.0636 4.4783 4.5398 IR Inten -- 16.7751 51.2206 102.2757 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.07 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.19 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 15 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 -0.27 16 1 0.06 0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 -0.71 17 6 0.00 -0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 18 1 0.10 -0.01 0.02 -0.17 0.34 0.73 0.00 0.00 -0.01 19 1 0.15 -0.03 0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6395 2732.1184 2747.7579 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6095 4.7578 IR Inten -- 65.6097 102.8171 26.0861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 5 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 6 1 0.00 0.05 0.01 0.00 0.01 0.00 0.05 0.61 0.07 7 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 15 1 0.00 -0.03 0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 16 1 0.00 0.00 -0.03 0.05 0.11 0.67 0.00 0.00 0.03 17 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 -0.20 -0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 -0.15 -0.62 0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 49 50 51 A A A Frequencies -- 2752.4879 2757.7601 2767.2904 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2818 206.0173 130.5744 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 2 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 3 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 4 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 5 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 6 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 7 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 16 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 10 has atomic number 16 and mass 31.97207 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.876092449.030502931.73058 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02609 Z -0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14882 0.73692 0.61559 Zero-point vibrational energy 355782.6 (Joules/Mol) 85.03409 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.13 139.92 203.33 324.40 366.69 (Kelvin) 423.55 487.70 565.45 590.07 628.81 654.36 818.26 883.27 919.66 954.15 1074.68 1140.60 1191.44 1229.94 1256.75 1291.30 1357.99 1397.28 1416.37 1522.21 1539.81 1572.38 1603.56 1656.75 1662.36 1672.58 1732.90 1776.88 1787.96 1791.75 1835.65 1844.70 1876.59 1939.18 2126.27 2208.94 2366.97 2370.64 3809.85 3832.23 3901.44 3930.90 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.896 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137602D-45 -45.861375 -105.599719 Total V=0 0.294421D+17 16.468969 37.921202 Vib (Bot) 0.182851D-59 -59.737902 -137.551604 Vib (Bot) 1 0.742481D+01 0.870685 2.004827 Vib (Bot) 2 0.211148D+01 0.324587 0.747389 Vib (Bot) 3 0.143830D+01 0.157850 0.363464 Vib (Bot) 4 0.875272D+00 -0.057857 -0.133221 Vib (Bot) 5 0.764007D+00 -0.116902 -0.269178 Vib (Bot) 6 0.648045D+00 -0.188395 -0.433795 Vib (Bot) 7 0.548153D+00 -0.261098 -0.601201 Vib (Bot) 8 0.455826D+00 -0.341201 -0.785644 Vib (Bot) 9 0.431351D+00 -0.365169 -0.840833 Vib (Bot) 10 0.396473D+00 -0.401786 -0.925146 Vib (Bot) 11 0.375586D+00 -0.425290 -0.979267 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305792 Vib (Bot) 13 0.239747D+00 -0.620246 -1.428169 Vib (V=0) 0.391238D+03 2.592441 5.969317 Vib (V=0) 1 0.794163D+01 0.899910 2.072118 Vib (V=0) 2 0.266987D+01 0.426490 0.982030 Vib (V=0) 3 0.202273D+01 0.305939 0.704449 Vib (V=0) 4 0.150802D+01 0.178407 0.410796 Vib (V=0) 5 0.141308D+01 0.150165 0.345769 Vib (V=0) 6 0.131851D+01 0.120084 0.276504 Vib (V=0) 7 0.124194D+01 0.094100 0.216673 Vib (V=0) 8 0.117659D+01 0.070626 0.162623 Vib (V=0) 9 0.116035D+01 0.064589 0.148723 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051288 0.118096 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023050 0.053074 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879049D+06 5.944013 13.686596 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008291 -0.000017452 0.000001575 2 6 -0.000017070 0.000000793 -0.000003428 3 6 -0.000017835 0.000002975 -0.000002708 4 6 0.000009922 0.000016409 0.000001486 5 1 -0.000001658 0.000001994 -0.000000084 6 1 0.000002537 0.000000098 0.000000898 7 1 0.000002090 -0.000000198 0.000001428 8 1 -0.000001646 -0.000001819 -0.000000714 9 8 0.000001042 -0.000001760 0.000000813 10 16 0.000000285 0.000005841 -0.000001080 11 8 0.000000541 -0.000003551 -0.000001279 12 6 0.000009307 -0.000014666 0.000000464 13 6 0.000008695 0.000009892 0.000000806 14 6 0.000000504 0.000001663 0.000000332 15 1 -0.000001205 0.000001026 0.000000057 16 1 -0.000000052 -0.000000006 -0.000000235 17 6 -0.000004292 -0.000002444 0.000003947 18 1 0.000000558 -0.000000584 -0.000000195 19 1 -0.000000016 0.000001790 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017835 RMS 0.000005917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011239 RMS 0.000002455 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02664 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16695 0.19257 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37865 0.40882 Eigenvalues --- 0.48204 0.49711 0.52464 0.53120 0.54002 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 70.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 0.00001 0.00000 0.00006 0.00006 2.63332 R2 2.64571 -0.00001 0.00000 -0.00006 -0.00006 2.64565 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R5 2.65775 -0.00001 0.00000 -0.00006 -0.00006 2.65769 R6 2.63284 0.00001 0.00000 0.00006 0.00006 2.63290 R7 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R8 2.66254 -0.00001 0.00000 -0.00006 -0.00006 2.66248 R9 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R10 2.76653 0.00000 0.00000 0.00001 0.00001 2.76654 R11 3.18849 0.00000 0.00000 -0.00001 -0.00001 3.18848 R12 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R13 2.69691 0.00000 0.00000 0.00000 0.00000 2.69690 R14 2.65453 0.00001 0.00000 0.00006 0.00006 2.65458 R15 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R16 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R17 2.09410 0.00000 0.00000 0.00000 0.00000 2.09409 R18 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R19 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R20 2.09962 0.00000 0.00000 0.00001 0.00001 2.09963 A1 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A2 2.09736 0.00000 0.00000 -0.00005 -0.00005 2.09731 A3 2.09637 0.00000 0.00000 0.00005 0.00005 2.09642 A4 2.08588 0.00000 0.00000 -0.00005 -0.00005 2.08584 A5 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A6 2.08848 0.00000 0.00000 0.00004 0.00004 2.08852 A7 2.08681 0.00000 0.00000 -0.00005 -0.00005 2.08676 A8 2.10867 0.00000 0.00000 0.00001 0.00001 2.10868 A9 2.08770 0.00000 0.00000 0.00004 0.00004 2.08774 A10 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A11 2.09474 0.00000 0.00000 0.00005 0.00005 2.09479 A12 2.09573 0.00000 0.00000 -0.00005 -0.00005 2.09569 A13 1.91638 0.00000 0.00000 0.00001 0.00001 1.91639 A14 1.87770 0.00000 0.00000 -0.00002 -0.00002 1.87767 A15 1.69660 0.00000 0.00000 -0.00001 -0.00001 1.69659 A16 2.05608 0.00000 0.00000 -0.00005 -0.00005 2.05603 A17 2.08045 0.00000 0.00000 -0.00001 -0.00001 2.08045 A18 2.05705 0.00000 0.00000 0.00002 0.00002 2.05707 A19 2.14550 0.00000 0.00000 -0.00002 -0.00002 2.14548 A20 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A21 2.03649 0.00000 0.00000 0.00002 0.00002 2.03651 A22 2.16008 0.00000 0.00000 -0.00002 -0.00002 2.16006 A23 1.98422 0.00000 0.00000 0.00003 0.00003 1.98425 A24 1.89561 0.00000 0.00000 -0.00002 -0.00002 1.89559 A25 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A26 1.93645 0.00000 0.00000 0.00000 0.00000 1.93645 A27 1.91349 0.00000 0.00000 -0.00001 -0.00001 1.91348 A28 1.85351 0.00000 0.00000 0.00000 0.00000 1.85352 A29 2.00159 0.00000 0.00000 -0.00002 -0.00002 2.00157 A30 1.88231 0.00000 0.00000 0.00002 0.00002 1.88234 A31 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A32 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A33 1.95183 0.00000 0.00000 0.00001 0.00001 1.95183 A34 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 D1 3.13597 0.00000 0.00000 -0.00001 -0.00001 3.13596 D2 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00340 D3 -0.00295 0.00000 0.00000 -0.00002 -0.00002 -0.00297 D4 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D5 0.00186 0.00000 0.00000 -0.00001 -0.00001 0.00185 D6 -3.13761 0.00000 0.00000 -0.00001 -0.00001 -3.13762 D7 3.14079 0.00000 0.00000 -0.00001 -0.00001 3.14078 D8 0.00132 0.00000 0.00000 -0.00001 -0.00001 0.00131 D9 0.00331 0.00000 0.00000 -0.00001 -0.00001 0.00330 D10 3.11717 0.00000 0.00000 -0.00003 -0.00003 3.11714 D11 -3.13607 0.00000 0.00000 0.00001 0.00001 -3.13606 D12 -0.02220 0.00000 0.00000 -0.00002 -0.00002 -0.02222 D13 -3.13881 0.00000 0.00000 0.00004 0.00004 -3.13877 D14 0.00066 0.00000 0.00000 0.00004 0.00004 0.00070 D15 -0.00026 0.00000 0.00000 0.00002 0.00002 -0.00024 D16 3.13922 0.00000 0.00000 0.00002 0.00002 3.13924 D17 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D18 3.12198 0.00000 0.00000 -0.00003 -0.00003 3.12195 D19 3.13871 0.00000 0.00000 -0.00004 -0.00004 3.13867 D20 -0.02265 0.00000 0.00000 -0.00004 -0.00004 -0.02270 D21 0.88446 0.00000 0.00000 -0.00011 -0.00011 0.88435 D22 -1.06446 0.00000 0.00000 -0.00008 -0.00008 -1.06454 D23 -1.18391 0.00000 0.00000 -0.00004 -0.00004 -1.18395 D24 0.98095 0.00000 0.00000 -0.00004 -0.00004 0.98091 D25 2.97887 0.00000 0.00000 -0.00005 -0.00005 2.97883 D26 0.79650 0.00000 0.00000 -0.00004 -0.00004 0.79646 D27 2.96136 0.00000 0.00000 -0.00004 -0.00004 2.96132 D28 -1.32390 0.00000 0.00000 -0.00005 -0.00005 -1.32395 D29 0.84736 0.00000 0.00000 0.00020 0.00020 0.84757 D30 -1.30949 0.00000 0.00000 0.00021 0.00021 -1.30928 D31 2.96267 0.00000 0.00000 0.00020 0.00020 2.96287 D32 -0.00166 0.00000 0.00000 0.00002 0.00002 -0.00164 D33 -3.11345 0.00000 0.00000 0.00004 0.00004 -3.11340 D34 -3.12242 0.00000 0.00000 0.00002 0.00002 -3.12240 D35 0.04897 0.00000 0.00000 0.00005 0.00005 0.04902 D36 2.75747 0.00000 0.00000 0.00007 0.00007 2.75754 D37 0.61489 0.00000 0.00000 0.00008 0.00008 0.61497 D38 -1.42688 0.00000 0.00000 0.00008 0.00008 -1.42680 D39 -0.40469 0.00000 0.00000 0.00007 0.00007 -0.40462 D40 -2.54727 0.00000 0.00000 0.00008 0.00008 -2.54719 D41 1.69415 0.00000 0.00000 0.00008 0.00008 1.69423 D42 2.93597 0.00000 0.00000 -0.00016 -0.00016 2.93580 D43 -1.21537 0.00000 0.00000 -0.00015 -0.00015 -1.21553 D44 0.91572 0.00000 0.00000 -0.00015 -0.00015 0.91557 D45 -0.23464 0.00000 0.00000 -0.00019 -0.00019 -0.23484 D46 1.89720 0.00000 0.00000 -0.00018 -0.00018 1.89702 D47 -2.25489 0.00000 0.00000 -0.00018 -0.00018 -2.25507 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.626617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4064 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3932 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,12) 1.409 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0888 -DE/DX = 0.0 ! ! R10 R(9,10) 1.464 -DE/DX = 0.0 ! ! R11 R(10,11) 1.6873 -DE/DX = 0.0 ! ! R12 R(10,14) 1.823 -DE/DX = 0.0 ! ! R13 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4047 -DE/DX = 0.0 ! ! R15 R(12,14) 1.4904 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5052 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1081 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1096 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1119 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1111 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7169 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1698 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1131 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.5123 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.8266 -DE/DX = 0.0 ! ! A6 A(6,2,13) 119.6609 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.5654 -DE/DX = 0.0 ! ! A8 A(4,3,12) 120.8178 -DE/DX = 0.0 ! ! A9 A(7,3,12) 119.6166 -DE/DX = 0.0 ! ! A10 A(1,4,3) 119.9034 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.0198 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.0767 -DE/DX = 0.0 ! ! A13 A(9,10,11) 109.8003 -DE/DX = 0.0 ! ! A14 A(9,10,14) 107.5841 -DE/DX = 0.0 ! ! A15 A(11,10,14) 97.2079 -DE/DX = 0.0 ! ! A16 A(10,11,17) 117.8045 -DE/DX = 0.0 ! ! A17 A(3,12,13) 119.2012 -DE/DX = 0.0 ! ! A18 A(3,12,14) 117.8605 -DE/DX = 0.0 ! ! A19 A(13,12,14) 122.928 -DE/DX = 0.0 ! ! A20 A(2,13,12) 119.5338 -DE/DX = 0.0 ! ! A21 A(2,13,17) 116.682 -DE/DX = 0.0 ! ! A22 A(12,13,17) 123.7636 -DE/DX = 0.0 ! ! A23 A(10,14,12) 113.6876 -DE/DX = 0.0 ! ! A24 A(10,14,15) 108.6106 -DE/DX = 0.0 ! ! A25 A(10,14,16) 107.4316 -DE/DX = 0.0 ! ! A26 A(12,14,15) 110.9504 -DE/DX = 0.0 ! ! A27 A(12,14,16) 109.6349 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1984 -DE/DX = 0.0 ! ! A29 A(11,17,13) 114.6828 -DE/DX = 0.0 ! ! A30 A(11,17,18) 107.8487 -DE/DX = 0.0 ! ! A31 A(11,17,19) 102.1909 -DE/DX = 0.0 ! ! A32 A(13,17,18) 110.5097 -DE/DX = 0.0 ! ! A33 A(13,17,19) 111.8313 -DE/DX = 0.0 ! ! A34 A(18,17,19) 109.3758 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.6781 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -0.1951 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.1691 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 179.9577 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.1067 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.7718 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.954 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0754 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 0.1894 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) 178.6008 -DE/DX = 0.0 ! ! D11 D(6,2,13,12) -179.6836 -DE/DX = 0.0 ! ! D12 D(6,2,13,17) -1.2722 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.8405 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.0379 -DE/DX = 0.0 ! ! D15 D(12,3,4,1) -0.0146 -DE/DX = 0.0 ! ! D16 D(12,3,4,8) 179.8638 -DE/DX = 0.0 ! ! D17 D(4,3,12,13) 0.0092 -DE/DX = 0.0 ! ! D18 D(4,3,12,14) 178.8763 -DE/DX = 0.0 ! ! D19 D(7,3,12,13) 179.835 -DE/DX = 0.0 ! ! D20 D(7,3,12,14) -1.2979 -DE/DX = 0.0 ! ! D21 D(9,10,11,17) 50.676 -DE/DX = 0.0 ! ! D22 D(14,10,11,17) -60.9889 -DE/DX = 0.0 ! ! D23 D(9,10,14,12) -67.8329 -DE/DX = 0.0 ! ! D24 D(9,10,14,15) 56.2043 -DE/DX = 0.0 ! ! D25 D(9,10,14,16) 170.6769 -DE/DX = 0.0 ! ! D26 D(11,10,14,12) 45.6364 -DE/DX = 0.0 ! ! D27 D(11,10,14,15) 169.6736 -DE/DX = 0.0 ! ! D28 D(11,10,14,16) -75.8538 -DE/DX = 0.0 ! ! D29 D(10,11,17,13) 48.5504 -DE/DX = 0.0 ! ! D30 D(10,11,17,18) -75.0282 -DE/DX = 0.0 ! ! D31 D(10,11,17,19) 169.7487 -DE/DX = 0.0 ! ! D32 D(3,12,13,2) -0.0949 -DE/DX = 0.0 ! ! D33 D(3,12,13,17) -178.3874 -DE/DX = 0.0 ! ! D34 D(14,12,13,2) -178.9016 -DE/DX = 0.0 ! ! D35 D(14,12,13,17) 2.8059 -DE/DX = 0.0 ! ! D36 D(3,12,14,10) 157.9913 -DE/DX = 0.0 ! ! D37 D(3,12,14,15) 35.2304 -DE/DX = 0.0 ! ! D38 D(3,12,14,16) -81.7541 -DE/DX = 0.0 ! ! D39 D(13,12,14,10) -23.1869 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) -145.9478 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) 97.0677 -DE/DX = 0.0 ! ! D42 D(2,13,17,11) 168.2185 -DE/DX = 0.0 ! ! D43 D(2,13,17,18) -69.6358 -DE/DX = 0.0 ! ! D44 D(2,13,17,19) 52.4669 -DE/DX = 0.0 ! ! D45 D(12,13,17,11) -13.4441 -DE/DX = 0.0 ! ! D46 D(12,13,17,18) 108.7015 -DE/DX = 0.0 ! ! D47 D(12,13,17,19) -129.1958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|APS315|02-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,3.0996660205,0.5574469705,0.2490700402|C,1.9 437444859,1.3256127137,0.1245491875|C,1.774465265,-1.4530274112,0.0299 928598|C,3.0132196675,-0.8391567606,0.2025139958|H,4.0654062339,1.0404 960218,0.3844453277|H,2.0142231203,2.41235549,0.166548885|H,1.71326379 2,-2.5396450374,-0.0028046888|H,3.912795107,-1.4442587711,0.3030188477 |O,-2.1304259924,-0.275708339,1.6193588759|S,-2.1563358175,-0.43988655 59,0.1648397982|O,-1.7055794446,1.0046479964,-0.5815136989|C,0.6001049 169,-0.6852771568,-0.0988356172|C,0.6887097985,0.7158500974,-0.0517757 536|C,-0.6860828436,-1.4092286582,-0.3062459598|H,-0.6978467462,-2.364 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 17:18:31 2018.