Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5448. 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 24-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\pro duct\diels alder 631Gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 3.16866 0.45586 -0.08657 C 2.06021 1.28437 0.09807 C 0.60529 -0.66524 0.16354 C 1.72488 -1.48979 -0.04107 C 2.998 -0.93113 -0.16247 H 4.16337 0.88839 -0.17689 H 2.19265 2.36489 0.14237 H 1.60156 -2.56971 -0.09708 H 3.86164 -1.57705 -0.31542 C -0.7376 -1.26644 0.35354 H -0.78965 -2.30748 -0.01593 H -0.96979 -1.33942 1.43961 C -0.4267 1.6146 0.37204 H -0.85386 1.58277 1.39284 H -0.23418 2.67064 0.09427 C 0.77935 0.73127 0.22367 S -2.08744 -0.32527 -0.47294 O -3.1575 -0.32472 0.52764 O -1.41816 1.211 -0.5803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 estimate D2E/DX2 ! ! R2 R(1,5) 1.3995 estimate D2E/DX2 ! ! R3 R(1,6) 1.0884 estimate D2E/DX2 ! ! R4 R(2,7) 1.0895 estimate D2E/DX2 ! ! R5 R(2,16) 1.4008 estimate D2E/DX2 ! ! R6 R(3,4) 1.4054 estimate D2E/DX2 ! ! R7 R(3,10) 1.4835 estimate D2E/DX2 ! ! R8 R(3,16) 1.4086 estimate D2E/DX2 ! ! R9 R(4,5) 1.3956 estimate D2E/DX2 ! ! R10 R(4,8) 1.0884 estimate D2E/DX2 ! ! R11 R(5,9) 1.0893 estimate D2E/DX2 ! ! R12 R(10,11) 1.1059 estimate D2E/DX2 ! ! R13 R(10,12) 1.113 estimate D2E/DX2 ! ! R14 R(10,17) 1.8415 estimate D2E/DX2 ! ! R15 R(13,14) 1.107 estimate D2E/DX2 ! ! R16 R(13,15) 1.1088 estimate D2E/DX2 ! ! R17 R(13,16) 1.5023 estimate D2E/DX2 ! ! R18 R(13,19) 1.4328 estimate D2E/DX2 ! ! R19 R(17,18) 1.465 estimate D2E/DX2 ! ! R20 R(17,19) 1.6792 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.8996 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0484 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0511 estimate D2E/DX2 ! ! A4 A(1,2,7) 119.8284 estimate D2E/DX2 ! ! A5 A(1,2,16) 120.2316 estimate D2E/DX2 ! ! A6 A(7,2,16) 119.9399 estimate D2E/DX2 ! ! A7 A(4,3,10) 120.1312 estimate D2E/DX2 ! ! A8 A(4,3,16) 119.3034 estimate D2E/DX2 ! ! A9 A(10,3,16) 120.541 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.2994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.958 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.7407 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.2151 estimate D2E/DX2 ! ! A14 A(1,5,9) 119.9083 estimate D2E/DX2 ! ! A15 A(4,5,9) 119.8766 estimate D2E/DX2 ! ! A16 A(3,10,11) 112.4143 estimate D2E/DX2 ! ! A17 A(3,10,12) 109.9006 estimate D2E/DX2 ! ! A18 A(3,10,17) 113.5113 estimate D2E/DX2 ! ! A19 A(11,10,12) 104.742 estimate D2E/DX2 ! ! A20 A(11,10,17) 107.2581 estimate D2E/DX2 ! ! A21 A(12,10,17) 108.575 estimate D2E/DX2 ! ! A22 A(14,13,15) 108.989 estimate D2E/DX2 ! ! A23 A(14,13,16) 112.5776 estimate D2E/DX2 ! ! A24 A(14,13,19) 109.743 estimate D2E/DX2 ! ! A25 A(15,13,16) 113.3213 estimate D2E/DX2 ! ! A26 A(15,13,19) 102.8221 estimate D2E/DX2 ! ! A27 A(16,13,19) 108.9201 estimate D2E/DX2 ! ! A28 A(2,16,3) 120.0406 estimate D2E/DX2 ! ! A29 A(2,16,13) 120.7137 estimate D2E/DX2 ! ! A30 A(3,16,13) 119.2069 estimate D2E/DX2 ! ! A31 A(10,17,18) 103.2426 estimate D2E/DX2 ! ! A32 A(10,17,19) 101.7787 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.5398 estimate D2E/DX2 ! ! A34 A(13,19,17) 119.4085 estimate D2E/DX2 ! ! D1 D(5,1,2,7) -179.1053 estimate D2E/DX2 ! ! D2 D(5,1,2,16) 0.7635 estimate D2E/DX2 ! ! D3 D(6,1,2,7) 0.5557 estimate D2E/DX2 ! ! D4 D(6,1,2,16) -179.5755 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.629 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 179.4557 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 179.71 estimate D2E/DX2 ! ! D8 D(6,1,5,9) -0.2053 estimate D2E/DX2 ! ! D9 D(1,2,16,3) -0.0191 estimate D2E/DX2 ! ! D10 D(1,2,16,13) -177.7366 estimate D2E/DX2 ! ! D11 D(7,2,16,3) 179.8495 estimate D2E/DX2 ! ! D12 D(7,2,16,13) 2.1321 estimate D2E/DX2 ! ! D13 D(10,3,4,5) -177.2233 estimate D2E/DX2 ! ! D14 D(10,3,4,8) 2.2658 estimate D2E/DX2 ! ! D15 D(16,3,4,5) 0.989 estimate D2E/DX2 ! ! D16 D(16,3,4,8) -179.5219 estimate D2E/DX2 ! ! D17 D(4,3,10,11) -19.2494 estimate D2E/DX2 ! ! D18 D(4,3,10,12) 96.9858 estimate D2E/DX2 ! ! D19 D(4,3,10,17) -141.2155 estimate D2E/DX2 ! ! D20 D(16,3,10,11) 162.5606 estimate D2E/DX2 ! ! D21 D(16,3,10,12) -81.2041 estimate D2E/DX2 ! ! D22 D(16,3,10,17) 40.5946 estimate D2E/DX2 ! ! D23 D(4,3,16,2) -0.8527 estimate D2E/DX2 ! ! D24 D(4,3,16,13) 176.8991 estimate D2E/DX2 ! ! D25 D(10,3,16,2) 177.3521 estimate D2E/DX2 ! ! D26 D(10,3,16,13) -4.8961 estimate D2E/DX2 ! ! D27 D(3,4,5,1) -0.2526 estimate D2E/DX2 ! ! D28 D(3,4,5,9) 179.6627 estimate D2E/DX2 ! ! D29 D(8,4,5,1) -179.7428 estimate D2E/DX2 ! ! D30 D(8,4,5,9) 0.1725 estimate D2E/DX2 ! ! D31 D(3,10,17,18) -137.407 estimate D2E/DX2 ! ! D32 D(3,10,17,19) -23.825 estimate D2E/DX2 ! ! D33 D(11,10,17,18) 97.8024 estimate D2E/DX2 ! ! D34 D(11,10,17,19) -148.6156 estimate D2E/DX2 ! ! D35 D(12,10,17,18) -14.8726 estimate D2E/DX2 ! ! D36 D(12,10,17,19) 98.7093 estimate D2E/DX2 ! ! D37 D(14,13,16,2) -108.4135 estimate D2E/DX2 ! ! D38 D(14,13,16,3) 73.8503 estimate D2E/DX2 ! ! D39 D(15,13,16,2) 15.8502 estimate D2E/DX2 ! ! D40 D(15,13,16,3) -161.886 estimate D2E/DX2 ! ! D41 D(19,13,16,2) 129.6312 estimate D2E/DX2 ! ! D42 D(19,13,16,3) -48.105 estimate D2E/DX2 ! ! D43 D(14,13,19,17) -60.4047 estimate D2E/DX2 ! ! D44 D(15,13,19,17) -176.2686 estimate D2E/DX2 ! ! D45 D(16,13,19,17) 63.253 estimate D2E/DX2 ! ! D46 D(10,17,19,13) -26.7049 estimate D2E/DX2 ! ! D47 D(18,17,19,13) 82.0976 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 3.168656 0.455863 -0.086573 2 6 0 2.060210 1.284371 0.098074 3 6 0 0.605290 -0.665239 0.163539 4 6 0 1.724879 -1.489792 -0.041066 5 6 0 2.997996 -0.931131 -0.162471 6 1 0 4.163367 0.888390 -0.176890 7 1 0 2.192650 2.364891 0.142370 8 1 0 1.601563 -2.569707 -0.097081 9 1 0 3.861644 -1.577050 -0.315415 10 6 0 -0.737596 -1.266437 0.353544 11 1 0 -0.789651 -2.307475 -0.015932 12 1 0 -0.969790 -1.339419 1.439606 13 6 0 -0.426701 1.614603 0.372040 14 1 0 -0.853861 1.582765 1.392841 15 1 0 -0.234183 2.670642 0.094272 16 6 0 0.779348 0.731265 0.223667 17 16 0 -2.087439 -0.325269 -0.472936 18 8 0 -3.157498 -0.324720 0.527639 19 8 0 -1.418155 1.211002 -0.580303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396128 0.000000 3 C 2.808963 2.433528 0.000000 4 C 2.423249 2.797818 1.405429 0.000000 5 C 1.399513 2.419871 2.429408 1.395589 0.000000 6 H 1.088433 2.157701 3.897379 3.408874 2.160776 7 H 2.156245 1.089507 3.420796 3.887292 3.406651 8 H 3.407340 3.886175 2.165059 1.088375 2.153888 9 H 2.159939 3.406445 3.415353 2.156072 1.089262 10 C 4.291716 3.794681 1.483538 2.503875 3.785941 11 H 4.827962 4.586509 2.162177 2.644258 4.032625 12 H 4.762247 4.226687 2.136292 3.078351 4.298450 13 C 3.805206 2.523655 2.511206 3.799634 4.300583 14 H 4.431616 3.202697 2.948530 4.259882 4.855458 15 H 4.064144 2.680672 3.440584 4.600593 4.846201 16 C 2.425054 1.400824 1.408593 2.428416 2.799118 17 S 5.327849 4.485531 2.787736 4.009538 5.130800 18 O 6.403654 5.477059 3.795668 5.051576 6.223672 19 O 4.674702 3.544658 2.857956 4.178962 4.926023 6 7 8 9 10 6 H 0.000000 7 H 2.483084 0.000000 8 H 4.304375 4.975638 0.000000 9 H 2.487694 4.305114 2.478105 0.000000 10 C 5.379970 4.670918 2.715371 4.658003 0.000000 11 H 5.896766 5.545285 2.406918 4.717813 1.105885 12 H 5.824559 5.040413 3.238344 5.145806 1.113001 13 C 4.679469 2.734352 4.673583 5.389726 2.897825 14 H 5.302715 3.384764 5.048960 5.927778 3.035063 15 H 4.752725 2.446490 5.555883 5.914941 3.977592 16 C 3.411264 2.161658 3.416919 3.888377 2.511733 17 S 6.374417 5.092615 4.334456 6.081394 1.841451 18 O 7.454063 6.000544 5.298953 7.179654 2.602511 19 O 5.605373 3.858967 4.862711 5.976594 2.733667 11 12 13 14 15 11 H 0.000000 12 H 1.757320 0.000000 13 C 3.957897 3.187615 0.000000 14 H 4.137962 2.924857 1.107029 0.000000 15 H 5.010223 4.293207 1.108800 1.803818 0.000000 16 C 3.428280 2.970812 1.502283 2.181603 2.192070 17 S 2.412933 2.436279 2.689821 2.939971 3.568160 18 O 3.135839 2.578248 3.352974 3.113490 4.207823 19 O 3.618454 3.284161 1.432771 2.085649 1.996845 16 17 18 19 16 C 0.000000 17 S 3.133686 0.000000 18 O 4.087329 1.464984 0.000000 19 O 2.388626 1.679166 2.571243 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 3.168656 0.455863 -0.086573 2 6 0 2.060210 1.284371 0.098074 3 6 0 0.605290 -0.665239 0.163539 4 6 0 1.724879 -1.489792 -0.041066 5 6 0 2.997996 -0.931131 -0.162471 6 1 0 4.163367 0.888390 -0.176890 7 1 0 2.192650 2.364891 0.142370 8 1 0 1.601563 -2.569707 -0.097081 9 1 0 3.861644 -1.577050 -0.315415 10 6 0 -0.737596 -1.266437 0.353544 11 1 0 -0.789651 -2.307475 -0.015932 12 1 0 -0.969790 -1.339419 1.439606 13 6 0 -0.426701 1.614603 0.372040 14 1 0 -0.853861 1.582765 1.392841 15 1 0 -0.234183 2.670642 0.094272 16 6 0 0.779348 0.731265 0.223667 17 16 0 -2.087439 -0.325269 -0.472936 18 8 0 -3.157498 -0.324720 0.527639 19 8 0 -1.418155 1.211002 -0.580303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255217 0.6885861 0.5673401 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 701.8311901553 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.20D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.243653591 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0066 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.02289 -19.18150 -19.12193 -10.25716 -10.22511 Alpha occ. eigenvalues -- -10.21736 -10.21134 -10.20571 -10.20525 -10.20383 Alpha occ. eigenvalues -- -10.20323 -8.06474 -6.03034 -6.02764 -6.02145 Alpha occ. eigenvalues -- -1.07685 -1.00877 -0.87441 -0.80308 -0.78202 Alpha occ. eigenvalues -- -0.74088 -0.68739 -0.64356 -0.61806 -0.56683 Alpha occ. eigenvalues -- -0.53098 -0.50709 -0.50281 -0.47341 -0.45281 Alpha occ. eigenvalues -- -0.44466 -0.43821 -0.42875 -0.42399 -0.39441 Alpha occ. eigenvalues -- -0.37699 -0.36407 -0.35996 -0.35027 -0.30315 Alpha occ. eigenvalues -- -0.28962 -0.26408 -0.25789 -0.23820 Alpha virt. eigenvalues -- -0.02209 -0.01721 0.01587 0.04021 0.08006 Alpha virt. eigenvalues -- 0.09069 0.10370 0.10809 0.12766 0.13929 Alpha virt. eigenvalues -- 0.15085 0.15736 0.17311 0.18360 0.21980 Alpha virt. eigenvalues -- 0.23272 0.24888 0.29981 0.30645 0.32330 Alpha virt. eigenvalues -- 0.33021 0.34079 0.36328 0.41632 0.42327 Alpha virt. eigenvalues -- 0.47488 0.49175 0.49919 0.51028 0.51721 Alpha virt. eigenvalues -- 0.54820 0.55579 0.56510 0.57719 0.58824 Alpha virt. eigenvalues -- 0.60058 0.60527 0.61429 0.62221 0.63234 Alpha virt. eigenvalues -- 0.67092 0.69161 0.70898 0.72388 0.75893 Alpha virt. eigenvalues -- 0.79816 0.80303 0.81074 0.82340 0.82545 Alpha virt. eigenvalues -- 0.83550 0.84528 0.85710 0.87669 0.88015 Alpha virt. eigenvalues -- 0.90099 0.92805 0.93360 0.94215 0.95610 Alpha virt. eigenvalues -- 0.97212 1.01383 1.02885 1.07560 1.07848 Alpha virt. eigenvalues -- 1.08912 1.12045 1.15310 1.15925 1.17153 Alpha virt. eigenvalues -- 1.20265 1.21571 1.24693 1.27431 1.29451 Alpha virt. eigenvalues -- 1.37276 1.40825 1.42484 1.43979 1.46901 Alpha virt. eigenvalues -- 1.48066 1.49135 1.55428 1.62870 1.68104 Alpha virt. eigenvalues -- 1.71918 1.73773 1.77960 1.79351 1.81036 Alpha virt. eigenvalues -- 1.82994 1.86025 1.87348 1.88751 1.90489 Alpha virt. eigenvalues -- 1.90621 1.91675 1.95001 1.99951 2.02205 Alpha virt. eigenvalues -- 2.05948 2.06292 2.08319 2.10288 2.12444 Alpha virt. eigenvalues -- 2.14678 2.18814 2.21432 2.23572 2.27144 Alpha virt. eigenvalues -- 2.28024 2.29343 2.30431 2.32319 2.34509 Alpha virt. eigenvalues -- 2.44493 2.46285 2.54059 2.59805 2.62562 Alpha virt. eigenvalues -- 2.64066 2.71615 2.73372 2.75977 2.78495 Alpha virt. eigenvalues -- 2.81519 2.83625 2.93938 3.08892 3.39114 Alpha virt. eigenvalues -- 3.77518 3.95946 4.01215 4.07435 4.10586 Alpha virt. eigenvalues -- 4.12118 4.25665 4.28308 4.36502 4.42291 Alpha virt. eigenvalues -- 4.71620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866860 0.518820 -0.040994 -0.027539 0.546593 0.357232 2 C 0.518820 4.982895 -0.020574 -0.054284 -0.029086 -0.038597 3 C -0.040994 -0.020574 4.824543 0.500562 -0.020964 0.000971 4 C -0.027539 -0.054284 0.500562 5.001954 0.522565 0.004370 5 C 0.546593 -0.029086 -0.020964 0.522565 4.860921 -0.041015 6 H 0.357232 -0.038597 0.000971 0.004370 -0.041015 0.587129 7 H -0.042536 0.353975 0.004723 0.000750 0.004276 -0.004948 8 H 0.004433 0.000657 -0.042855 0.353924 -0.042156 -0.000180 9 H -0.041048 0.004368 0.003742 -0.038977 0.356931 -0.005255 10 C -0.000110 0.010470 0.256214 -0.053363 0.006858 0.000010 11 H 0.000012 -0.000156 -0.021950 -0.005935 0.000179 0.000000 12 H 0.000047 -0.000145 -0.025063 -0.004099 -0.000147 0.000000 13 C 0.006543 -0.056007 -0.056854 0.008422 0.000006 -0.000166 14 H -0.000268 0.001876 -0.009850 -0.000350 0.000032 0.000004 15 H 0.000229 -0.003097 0.004253 -0.000036 -0.000008 -0.000007 16 C -0.021121 0.512066 0.537364 -0.027522 -0.039825 0.003586 17 S -0.000080 0.000249 -0.022674 -0.003138 0.000019 0.000001 18 O 0.000000 -0.000004 0.001467 -0.000055 0.000000 0.000000 19 O -0.000073 0.001096 0.004213 0.000674 -0.000012 0.000001 7 8 9 10 11 12 1 C -0.042536 0.004433 -0.041048 -0.000110 0.000012 0.000047 2 C 0.353975 0.000657 0.004368 0.010470 -0.000156 -0.000145 3 C 0.004723 -0.042855 0.003742 0.256214 -0.021950 -0.025063 4 C 0.000750 0.353924 -0.038977 -0.053363 -0.005935 -0.004099 5 C 0.004276 -0.042156 0.356931 0.006858 0.000179 -0.000147 6 H -0.004948 -0.000180 -0.005255 0.000010 0.000000 0.000000 7 H 0.591769 0.000018 -0.000184 -0.000171 0.000003 0.000000 8 H 0.000018 0.596726 -0.005222 -0.009806 0.006224 0.000189 9 H -0.000184 -0.005222 0.588447 -0.000196 -0.000012 0.000002 10 C -0.000171 -0.009806 -0.000196 5.801580 0.337880 0.334846 11 H 0.000003 0.006224 -0.000012 0.337880 0.526622 -0.026794 12 H 0.000000 0.000189 0.000002 0.334846 -0.026794 0.519187 13 C -0.008312 -0.000166 0.000009 -0.025722 0.000134 0.001376 14 H 0.000171 0.000002 0.000000 0.000483 -0.000018 0.001953 15 H 0.005903 0.000003 0.000000 0.000032 0.000008 -0.000069 16 C -0.040707 0.005273 0.000975 -0.086212 0.003696 -0.002283 17 S -0.000004 0.000113 0.000000 0.091855 -0.015108 -0.018177 18 O 0.000000 0.000001 0.000000 -0.051156 0.001685 0.004214 19 O 0.000069 0.000010 0.000000 -0.013040 0.000975 -0.001784 13 14 15 16 17 18 1 C 0.006543 -0.000268 0.000229 -0.021121 -0.000080 0.000000 2 C -0.056007 0.001876 -0.003097 0.512066 0.000249 -0.000004 3 C -0.056854 -0.009850 0.004253 0.537364 -0.022674 0.001467 4 C 0.008422 -0.000350 -0.000036 -0.027522 -0.003138 -0.000055 5 C 0.000006 0.000032 -0.000008 -0.039825 0.000019 0.000000 6 H -0.000166 0.000004 -0.000007 0.003586 0.000001 0.000000 7 H -0.008312 0.000171 0.005903 -0.040707 -0.000004 0.000000 8 H -0.000166 0.000002 0.000003 0.005273 0.000113 0.000001 9 H 0.000009 0.000000 0.000000 0.000975 0.000000 0.000000 10 C -0.025722 0.000483 0.000032 -0.086212 0.091855 -0.051156 11 H 0.000134 -0.000018 0.000008 0.003696 -0.015108 0.001685 12 H 0.001376 0.001953 -0.000069 -0.002283 -0.018177 0.004214 13 C 5.044881 0.346265 0.378303 0.318720 0.006374 -0.000138 14 H 0.346265 0.596272 -0.038067 -0.031007 -0.000589 0.004539 15 H 0.378303 -0.038067 0.549181 -0.039421 0.001042 -0.000102 16 C 0.318720 -0.031007 -0.039421 4.832680 -0.004879 0.000342 17 S 0.006374 -0.000589 0.001042 -0.004879 14.673684 0.342760 18 O -0.000138 0.004539 -0.000102 0.000342 0.342760 8.305948 19 O 0.182157 -0.039889 -0.031431 -0.047857 0.024164 -0.038406 19 1 C -0.000073 2 C 0.001096 3 C 0.004213 4 C 0.000674 5 C -0.000012 6 H 0.000001 7 H 0.000069 8 H 0.000010 9 H 0.000000 10 C -0.013040 11 H 0.000975 12 H -0.001784 13 C 0.182157 14 H -0.039889 15 H -0.031431 16 C -0.047857 17 S 0.024164 18 O -0.038406 19 O 8.493725 Mulliken charges: 1 1 C -0.127000 2 C -0.184522 3 C 0.123726 4 C -0.177923 5 C -0.125168 6 H 0.136865 7 H 0.135204 8 H 0.132812 9 H 0.136421 10 C -0.600453 11 H 0.192556 12 H 0.216747 13 C -0.145824 14 H 0.168442 15 H 0.173284 16 C 0.126132 17 S 0.924389 18 O -0.571094 19 O -0.534594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009865 2 C -0.049319 3 C 0.123726 4 C -0.045111 5 C 0.011253 10 C -0.191150 13 C 0.195902 16 C 0.126132 17 S 0.924389 18 O -0.571094 19 O -0.534594 Electronic spatial extent (au): = 1935.0672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2151 Y= -0.6570 Z= 0.2372 Tot= 4.2726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.0405 YY= -61.6096 ZZ= -72.4711 XY= 1.3386 XZ= 1.3757 YZ= 2.0830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0001 YY= 9.4308 ZZ= -1.4307 XY= 1.3386 XZ= 1.3757 YZ= 2.0830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.5400 YYY= 1.8094 ZZZ= 1.8582 XYY= -0.9922 XXY= 1.7181 XXZ= -15.2871 XZZ= -12.8356 YZZ= 0.5576 YYZ= 1.5272 XYZ= -1.8828 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1863.6597 YYYY= -517.3477 ZZZZ= -137.8005 XXXY= -13.9332 XXXZ= 24.9813 YYYX= 5.7176 YYYZ= 2.7325 ZZZX= -3.2008 ZZZY= -3.5959 XXYY= -376.4764 XXZZ= -347.4143 YYZZ= -122.6429 XXYZ= 7.9738 YYXZ= -4.7324 ZZXY= 0.2373 N-N= 7.018311901553D+02 E-N=-3.420299437695D+03 KE= 8.526567736365D+02 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 0.000105563 -0.001232692 0.000378144 2 6 0.000762911 -0.004426867 -0.000155506 3 6 0.017173194 -0.000948835 -0.004151437 4 6 0.001094763 0.006691211 -0.000558436 5 6 0.001610554 0.000513681 0.000525025 6 1 -0.001297962 -0.000479018 -0.000229714 7 1 -0.001190131 -0.001494400 -0.000294826 8 1 -0.000928631 0.000945175 -0.000102284 9 1 -0.001482045 0.000970956 0.000198324 10 6 0.005480559 -0.008829141 0.013737384 11 1 -0.000481256 0.007547861 -0.002235131 12 1 -0.006593455 0.006936303 -0.009594972 13 6 -0.002111043 0.007556882 0.003555495 14 1 0.001738857 0.000824990 -0.004359430 15 1 0.003014634 -0.009253443 0.006958537 16 6 0.008190563 0.003834868 0.001803675 17 16 0.000805502 -0.001912757 -0.019292988 18 8 -0.024154004 -0.000183481 0.019717289 19 8 -0.001738573 -0.007061293 -0.005899149 ------------------------------------------------------------------- Cartesian Forces: Max 0.024154004 RMS 0.006881291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031109340 RMS 0.005258370 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 --- 0.00759 0.01291 0.01451 0.01658 0.02071 Eigenvalues --- 0.02087 0.02104 0.02115 0.02117 0.02121 Eigenvalues --- 0.02129 0.04191 0.06391 0.06634 0.06839 Eigenvalues --- 0.07369 0.10185 0.11235 0.11494 0.11784 Eigenvalues --- 0.14899 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19198 0.21999 0.22229 0.22754 0.23277 Eigenvalues --- 0.23884 0.24635 0.31324 0.32284 0.32727 Eigenvalues --- 0.32917 0.32972 0.33040 0.34870 0.34898 Eigenvalues --- 0.34994 0.35001 0.36782 0.38966 0.40367 Eigenvalues --- 0.41500 0.44322 0.45287 0.45845 0.46183 Eigenvalues --- 0.89548 RFO step: Lambda=-9.58763535D-03 EMin= 7.59476988D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03991604 RMS(Int)= 0.00096660 Iteration 2 RMS(Cart)= 0.00098632 RMS(Int)= 0.00042389 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00042389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 -0.00164 0.00000 -0.00299 -0.00300 2.63530 R2 2.64470 -0.00376 0.00000 -0.00684 -0.00686 2.63784 R3 2.05684 -0.00136 0.00000 -0.00378 -0.00378 2.05306 R4 2.05887 -0.00164 0.00000 -0.00457 -0.00457 2.05430 R5 2.64717 -0.00241 0.00000 -0.00593 -0.00591 2.64126 R6 2.65588 -0.00346 0.00000 -0.00806 -0.00806 2.64782 R7 2.80348 0.01415 0.00000 0.04292 0.04264 2.84612 R8 2.66186 -0.00633 0.00000 -0.01610 -0.01628 2.64557 R9 2.63728 -0.00143 0.00000 -0.00229 -0.00230 2.63498 R10 2.05673 -0.00083 0.00000 -0.00230 -0.00230 2.05443 R11 2.05841 -0.00178 0.00000 -0.00496 -0.00496 2.05345 R12 2.08982 -0.00634 0.00000 -0.01864 -0.01864 2.07118 R13 2.10327 -0.00844 0.00000 -0.02540 -0.02540 2.07787 R14 3.47984 0.00941 0.00000 0.03843 0.03853 3.51837 R15 2.09198 -0.00471 0.00000 -0.01392 -0.01392 2.07807 R16 2.09533 -0.01003 0.00000 -0.02978 -0.02978 2.06554 R17 2.83890 0.00255 0.00000 0.00420 0.00426 2.84316 R18 2.70754 0.01168 0.00000 0.03049 0.03046 2.73800 R19 2.76842 0.03111 0.00000 0.03437 0.03437 2.80279 R20 3.17316 0.00207 0.00000 0.00490 0.00518 3.17835 A1 2.09264 -0.00125 0.00000 -0.00421 -0.00423 2.08841 A2 2.09524 0.00059 0.00000 0.00185 0.00185 2.09709 A3 2.09529 0.00067 0.00000 0.00233 0.00233 2.09762 A4 2.09140 0.00016 0.00000 0.00357 0.00356 2.09495 A5 2.09844 0.00166 0.00000 0.00453 0.00455 2.10299 A6 2.09335 -0.00182 0.00000 -0.00811 -0.00812 2.08522 A7 2.09669 0.00614 0.00000 0.02897 0.02897 2.12565 A8 2.08224 -0.00072 0.00000 -0.00435 -0.00431 2.07792 A9 2.10384 -0.00543 0.00000 -0.02516 -0.02535 2.07849 A10 2.09962 0.00227 0.00000 0.00811 0.00811 2.10773 A11 2.09366 -0.00216 0.00000 -0.01013 -0.01013 2.08353 A12 2.08987 -0.00010 0.00000 0.00200 0.00199 2.09186 A13 2.09815 -0.00158 0.00000 -0.00510 -0.00513 2.09302 A14 2.09279 0.00090 0.00000 0.00322 0.00322 2.09602 A15 2.09224 0.00068 0.00000 0.00189 0.00189 2.09414 A16 1.96200 -0.00333 0.00000 -0.00899 -0.00863 1.95337 A17 1.91813 0.00169 0.00000 0.03243 0.03357 1.95170 A18 1.98115 0.01372 0.00000 0.05313 0.05316 2.03431 A19 1.82809 0.00469 0.00000 0.03610 0.03428 1.86237 A20 1.87201 -0.00712 0.00000 -0.03480 -0.03500 1.83700 A21 1.89499 -0.01085 0.00000 -0.08349 -0.08393 1.81106 A22 1.90222 -0.00021 0.00000 -0.01724 -0.01783 1.88439 A23 1.96485 0.00068 0.00000 -0.00102 -0.00111 1.96374 A24 1.91538 -0.00419 0.00000 -0.00636 -0.00678 1.90860 A25 1.97783 -0.00750 0.00000 -0.03869 -0.03958 1.93825 A26 1.79458 0.00402 0.00000 0.04532 0.04600 1.84058 A27 1.90101 0.00745 0.00000 0.02255 0.02276 1.92378 A28 2.09510 -0.00037 0.00000 0.00102 0.00099 2.09609 A29 2.10685 0.00493 0.00000 0.02895 0.02889 2.13574 A30 2.08055 -0.00454 0.00000 -0.03007 -0.02998 2.05057 A31 1.80192 0.00490 0.00000 0.02537 0.02529 1.82722 A32 1.77637 -0.01346 0.00000 -0.06488 -0.06442 1.71195 A33 1.91183 0.00395 0.00000 0.01569 0.01596 1.92779 A34 2.08407 0.00367 0.00000 0.00865 0.00796 2.09203 D1 -3.12598 -0.00030 0.00000 0.00611 0.00613 -3.11985 D2 0.01333 -0.00002 0.00000 0.00194 0.00195 0.01528 D3 0.00970 -0.00026 0.00000 -0.00079 -0.00077 0.00892 D4 -3.13418 0.00003 0.00000 -0.00496 -0.00495 -3.13914 D5 -0.01098 0.00041 0.00000 0.00356 0.00357 -0.00741 D6 3.13209 0.00006 0.00000 -0.00276 -0.00276 3.12933 D7 3.13653 0.00037 0.00000 0.01046 0.01048 -3.13618 D8 -0.00358 0.00002 0.00000 0.00415 0.00415 0.00057 D9 -0.00033 -0.00066 0.00000 -0.00526 -0.00535 -0.00568 D10 -3.10209 -0.00111 0.00000 -0.00175 -0.00166 -3.10375 D11 3.13897 -0.00037 0.00000 -0.00942 -0.00949 3.12948 D12 0.03721 -0.00082 0.00000 -0.00590 -0.00580 0.03141 D13 -3.09313 -0.00007 0.00000 0.02250 0.02250 -3.07063 D14 0.03954 0.00025 0.00000 0.01936 0.01938 0.05892 D15 0.01726 -0.00055 0.00000 0.00232 0.00228 0.01954 D16 -3.13325 -0.00023 0.00000 -0.00081 -0.00084 -3.13409 D17 -0.33597 -0.00026 0.00000 -0.00035 -0.00036 -0.33633 D18 1.69272 0.00462 0.00000 0.05967 0.05950 1.75222 D19 -2.46467 0.00137 0.00000 0.01252 0.01285 -2.45182 D20 2.83722 0.00014 0.00000 0.01969 0.01948 2.85670 D21 -1.41728 0.00502 0.00000 0.07971 0.07934 -1.33794 D22 0.70851 0.00177 0.00000 0.03256 0.03270 0.74121 D23 -0.01488 0.00095 0.00000 0.00317 0.00326 -0.01162 D24 3.08747 0.00162 0.00000 0.00104 0.00106 3.08853 D25 3.09538 0.00068 0.00000 -0.01610 -0.01542 3.07996 D26 -0.08545 0.00134 0.00000 -0.01822 -0.01762 -0.10307 D27 -0.00441 -0.00011 0.00000 -0.00566 -0.00568 -0.01009 D28 3.13571 0.00024 0.00000 0.00065 0.00065 3.13635 D29 -3.13710 -0.00042 0.00000 -0.00247 -0.00248 -3.13959 D30 0.00301 -0.00007 0.00000 0.00384 0.00384 0.00685 D31 -2.39820 -0.00107 0.00000 -0.00179 -0.00141 -2.39961 D32 -0.41582 0.00013 0.00000 0.00095 0.00088 -0.41494 D33 1.70697 -0.00082 0.00000 -0.00046 0.00066 1.70764 D34 -2.59383 0.00038 0.00000 0.00229 0.00295 -2.59088 D35 -0.25958 0.00245 0.00000 0.01477 0.01356 -0.24602 D36 1.72280 0.00365 0.00000 0.01751 0.01585 1.73865 D37 -1.89217 0.00285 0.00000 0.00463 0.00463 -1.88754 D38 1.28893 0.00230 0.00000 0.00743 0.00757 1.29650 D39 0.27664 -0.00285 0.00000 -0.05028 -0.04961 0.22703 D40 -2.82544 -0.00340 0.00000 -0.04748 -0.04667 -2.87212 D41 2.26249 0.00248 0.00000 -0.00250 -0.00219 2.26030 D42 -0.83959 0.00193 0.00000 0.00030 0.00075 -0.83884 D43 -1.05426 0.00213 0.00000 0.05344 0.05395 -1.00031 D44 -3.07647 0.00211 0.00000 0.05282 0.05381 -3.02266 D45 1.10397 0.00517 0.00000 0.06291 0.06322 1.16719 D46 -0.46609 0.00015 0.00000 -0.03152 -0.03100 -0.49709 D47 1.43287 0.00096 0.00000 -0.02682 -0.02667 1.40620 Item Value Threshold Converged? Maximum Force 0.031109 0.000450 NO RMS Force 0.005258 0.000300 NO Maximum Displacement 0.174127 0.001800 NO RMS Displacement 0.040012 0.001200 NO Predicted change in Energy=-5.091979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.194847 0.459181 -0.081609 2 6 0 2.082191 1.280450 0.098003 3 6 0 0.630537 -0.660215 0.147936 4 6 0 1.750995 -1.477056 -0.053586 5 6 0 3.026477 -0.924182 -0.161946 6 1 0 4.186107 0.894887 -0.170523 7 1 0 2.203952 2.359836 0.141094 8 1 0 1.621322 -2.554737 -0.114434 9 1 0 3.887225 -1.569934 -0.313261 10 6 0 -0.744644 -1.237346 0.358034 11 1 0 -0.812285 -2.272601 0.004567 12 1 0 -1.025764 -1.247275 1.421006 13 6 0 -0.430116 1.575117 0.363170 14 1 0 -0.854932 1.528241 1.376381 15 1 0 -0.216393 2.622555 0.135289 16 6 0 0.804065 0.727290 0.216156 17 16 0 -2.156409 -0.345440 -0.465299 18 8 0 -3.231577 -0.319240 0.556038 19 8 0 -1.434868 1.168021 -0.598090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394542 0.000000 3 C 2.807387 2.424041 0.000000 4 C 2.415473 2.781459 1.401166 0.000000 5 C 1.395886 2.412396 2.430274 1.394369 0.000000 6 H 1.086435 2.155743 3.893820 3.401405 2.157273 7 H 2.154985 1.087087 3.405348 3.868438 3.398994 8 H 3.400112 3.868616 2.153997 1.087158 2.153004 9 H 2.156469 3.398820 3.412669 2.153959 1.086637 10 C 4.311737 3.794457 1.506102 2.540689 3.819660 11 H 4.850481 4.583764 2.168427 2.684525 4.072106 12 H 4.794101 4.218900 2.169949 3.152398 4.362429 13 C 3.818835 2.543389 2.483550 3.774479 4.297706 14 H 4.435012 3.212840 2.916340 4.226993 4.842124 15 H 4.045218 2.661977 3.390285 4.551165 4.814966 16 C 2.424125 1.397695 1.399977 2.414245 2.794537 17 S 5.424995 4.574555 2.870925 4.088749 5.223914 18 O 6.504725 5.568207 3.898555 5.151524 6.328087 19 O 4.712056 3.587045 2.857429 4.176439 4.946831 6 7 8 9 10 6 H 0.000000 7 H 2.484375 0.000000 8 H 4.298973 4.955581 0.000000 9 H 2.486976 4.299180 2.478646 0.000000 10 C 5.397971 4.656286 2.748916 4.692064 0.000000 11 H 5.920098 5.529539 2.452795 4.762368 1.096024 12 H 5.855375 5.008043 3.327776 5.220082 1.099562 13 C 4.696494 2.757429 4.635968 5.384082 2.830001 14 H 5.310943 3.402096 5.002506 5.911145 2.949180 15 H 4.739236 2.434569 5.499446 5.883694 3.902243 16 C 3.408198 2.151866 3.398367 3.881159 2.505678 17 S 6.469375 5.167105 4.390370 6.168308 1.861843 18 O 7.551425 6.074092 5.384942 7.279922 2.658376 19 O 5.643826 3.899722 4.840780 5.991845 2.678876 11 12 13 14 15 11 H 0.000000 12 H 1.761581 0.000000 13 C 3.883244 3.072412 0.000000 14 H 4.041051 2.781126 1.099665 0.000000 15 H 4.933025 4.157372 1.093039 1.773575 0.000000 16 C 3.414191 2.949380 1.504536 2.177135 2.154044 17 S 2.396121 2.376934 2.712008 2.931946 3.596298 18 O 3.157960 2.544608 3.387324 3.120030 4.233500 19 O 3.548054 3.174551 1.448887 2.089168 2.034256 16 17 18 19 16 C 0.000000 17 S 3.221729 0.000000 18 O 4.182959 1.483173 0.000000 19 O 2.422822 1.681909 2.602329 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 3.208591 0.445831 -0.076925 2 6 0 2.100486 1.274157 0.098362 3 6 0 0.637261 -0.657735 0.150733 4 6 0 1.753236 -1.481738 -0.046461 5 6 0 3.032176 -0.936722 -0.153872 6 1 0 4.202583 0.875417 -0.165117 7 1 0 2.228562 2.352915 0.138791 8 1 0 1.617292 -2.558791 -0.104666 9 1 0 3.889365 -1.587966 -0.301813 10 6 0 -0.741711 -1.226142 0.359757 11 1 0 -0.814820 -2.261927 0.008939 12 1 0 -1.024895 -1.231543 1.422213 13 6 0 -0.410527 1.584412 0.357948 14 1 0 -0.837528 1.542782 1.370470 15 1 0 -0.190168 2.629949 0.127666 16 6 0 0.818883 0.728897 0.215562 17 16 0 -2.146606 -0.328110 -0.468657 18 8 0 -3.223528 -0.292792 0.550555 19 8 0 -1.415856 1.180687 -0.604130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4859422 0.6652399 0.5549369 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.1033363531 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\product\diels alder 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003530 -0.000403 0.002062 Ang= 0.47 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.248713781 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0066 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 -0.000271032 -0.000005335 0.000246467 2 6 -0.000705560 0.000028758 -0.000398251 3 6 0.001071664 -0.003684187 0.000051953 4 6 -0.002134172 -0.000889817 -0.000525593 5 6 -0.000064302 0.000059750 -0.000101468 6 1 -0.000147753 0.000204569 0.000061427 7 1 -0.000067851 0.000381151 -0.000111081 8 1 -0.000006336 -0.000359061 -0.000123449 9 1 -0.000335243 -0.000202906 0.000075106 10 6 0.006048543 -0.004700819 0.003336158 11 1 0.000429162 0.000327035 -0.000397298 12 1 -0.001535472 0.002828451 -0.001279493 13 6 -0.000610345 0.000209055 0.002003303 14 1 -0.000224162 -0.000825559 -0.000676386 15 1 -0.001439940 0.000280412 -0.000042976 16 6 -0.000121962 0.002901725 0.000448525 17 16 0.000898591 0.004588739 -0.006064105 18 8 -0.003865753 -0.001629338 0.006106287 19 8 0.003081923 0.000487378 -0.002609125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006106287 RMS 0.002096032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006978821 RMS 0.001192421 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= -5.06D-03 DEPred=-5.09D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6312D-01 Trust test= 9.94D-01 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00760 0.01283 0.01441 0.01656 0.02058 Eigenvalues --- 0.02081 0.02093 0.02105 0.02117 0.02118 Eigenvalues --- 0.02130 0.04078 0.06257 0.06524 0.07087 Eigenvalues --- 0.07563 0.10364 0.11471 0.11627 0.11917 Eigenvalues --- 0.14097 0.15986 0.15999 0.15999 0.16008 Eigenvalues --- 0.19513 0.21868 0.21999 0.22903 0.23663 Eigenvalues --- 0.24188 0.24971 0.31303 0.32164 0.32700 Eigenvalues --- 0.32887 0.33015 0.33679 0.34885 0.34897 Eigenvalues --- 0.34993 0.35015 0.37523 0.39300 0.40413 Eigenvalues --- 0.41468 0.44848 0.45464 0.45839 0.46176 Eigenvalues --- 0.85636 RFO step: Lambda=-1.03509070D-03 EMin= 7.59579224D-03 Quartic linear search produced a step of 0.06264. Iteration 1 RMS(Cart)= 0.02030470 RMS(Int)= 0.00041433 Iteration 2 RMS(Cart)= 0.00042027 RMS(Int)= 0.00008660 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63530 0.00028 -0.00019 0.00072 0.00054 2.63584 R2 2.63784 0.00110 -0.00043 0.00269 0.00228 2.64012 R3 2.05306 -0.00006 -0.00024 -0.00027 -0.00050 2.05256 R4 2.05430 0.00037 -0.00029 0.00100 0.00071 2.05501 R5 2.64126 -0.00114 -0.00037 -0.00298 -0.00336 2.63790 R6 2.64782 -0.00189 -0.00050 -0.00482 -0.00534 2.64248 R7 2.84612 -0.00288 0.00267 -0.00734 -0.00464 2.84148 R8 2.64557 0.00290 -0.00102 0.00633 0.00530 2.65087 R9 2.63498 -0.00011 -0.00014 -0.00013 -0.00026 2.63471 R10 2.05443 0.00036 -0.00014 0.00104 0.00090 2.05533 R11 2.05345 -0.00016 -0.00031 -0.00059 -0.00090 2.05255 R12 2.07118 -0.00021 -0.00117 -0.00111 -0.00228 2.06891 R13 2.07787 -0.00087 -0.00159 -0.00345 -0.00504 2.07283 R14 3.51837 0.00325 0.00241 0.01820 0.02069 3.53906 R15 2.07807 -0.00050 -0.00087 -0.00194 -0.00281 2.07525 R16 2.06554 0.00000 -0.00187 -0.00072 -0.00259 2.06295 R17 2.84316 0.00044 0.00027 0.00089 0.00113 2.84429 R18 2.73800 -0.00088 0.00191 -0.00324 -0.00142 2.73658 R19 2.80279 0.00698 0.00215 0.00911 0.01126 2.81405 R20 3.17835 -0.00001 0.00032 -0.00005 0.00026 3.17861 A1 2.08841 0.00073 -0.00027 0.00359 0.00331 2.09172 A2 2.09709 -0.00062 0.00012 -0.00352 -0.00340 2.09368 A3 2.09762 -0.00011 0.00015 -0.00013 0.00002 2.09763 A4 2.09495 0.00041 0.00022 0.00265 0.00289 2.09784 A5 2.10299 -0.00064 0.00029 -0.00379 -0.00354 2.09945 A6 2.08522 0.00022 -0.00051 0.00113 0.00064 2.08587 A7 2.12565 -0.00074 0.00181 0.00046 0.00236 2.12801 A8 2.07792 0.00180 -0.00027 0.00794 0.00767 2.08560 A9 2.07849 -0.00106 -0.00159 -0.00818 -0.00988 2.06861 A10 2.10773 -0.00139 0.00051 -0.00720 -0.00672 2.10101 A11 2.08353 0.00074 -0.00063 0.00379 0.00317 2.08669 A12 2.09186 0.00064 0.00012 0.00339 0.00353 2.09540 A13 2.09302 0.00034 -0.00032 0.00176 0.00143 2.09445 A14 2.09602 0.00021 0.00020 0.00160 0.00180 2.09782 A15 2.09414 -0.00054 0.00012 -0.00336 -0.00324 2.09090 A16 1.95337 -0.00037 -0.00054 0.00621 0.00567 1.95904 A17 1.95170 0.00114 0.00210 0.00175 0.00364 1.95534 A18 2.03431 -0.00011 0.00333 -0.00368 -0.00045 2.03386 A19 1.86237 0.00102 0.00215 0.01820 0.02018 1.88255 A20 1.83700 0.00051 -0.00219 0.00659 0.00443 1.84143 A21 1.81106 -0.00221 -0.00526 -0.02892 -0.03427 1.77680 A22 1.88439 -0.00001 -0.00112 0.00387 0.00264 1.88703 A23 1.96374 -0.00014 -0.00007 0.00225 0.00218 1.96592 A24 1.90860 -0.00001 -0.00042 -0.00311 -0.00350 1.90510 A25 1.93825 0.00126 -0.00248 0.01361 0.01116 1.94940 A26 1.84058 -0.00151 0.00288 -0.00558 -0.00248 1.83811 A27 1.92378 0.00031 0.00143 -0.01140 -0.01031 1.91347 A28 2.09609 -0.00084 0.00006 -0.00245 -0.00236 2.09373 A29 2.13574 0.00015 0.00181 0.00503 0.00696 2.14270 A30 2.05057 0.00070 -0.00188 -0.00293 -0.00500 2.04557 A31 1.82722 -0.00308 0.00158 -0.02181 -0.02026 1.80696 A32 1.71195 0.00090 -0.00404 -0.00401 -0.00826 1.70369 A33 1.92779 0.00102 0.00100 0.00914 0.01010 1.93789 A34 2.09203 -0.00139 0.00050 -0.01664 -0.01655 2.07548 D1 -3.11985 0.00015 0.00038 0.00824 0.00864 -3.11121 D2 0.01528 0.00008 0.00012 0.00746 0.00760 0.02287 D3 0.00892 0.00007 -0.00005 0.00325 0.00321 0.01214 D4 -3.13914 0.00000 -0.00031 0.00247 0.00217 -3.13697 D5 -0.00741 -0.00012 0.00022 -0.00355 -0.00332 -0.01073 D6 3.12933 -0.00004 -0.00017 -0.00329 -0.00347 3.12586 D7 -3.13618 -0.00003 0.00066 0.00147 0.00214 -3.13403 D8 0.00057 0.00004 0.00026 0.00173 0.00199 0.00256 D9 -0.00568 0.00008 -0.00034 -0.00430 -0.00465 -0.01034 D10 -3.10375 0.00002 -0.00010 0.00556 0.00550 -3.09825 D11 3.12948 0.00001 -0.00059 -0.00507 -0.00568 3.12380 D12 0.03141 -0.00005 -0.00036 0.00479 0.00447 0.03589 D13 -3.07063 0.00024 0.00141 0.00191 0.00331 -3.06732 D14 0.05892 0.00015 0.00121 -0.00002 0.00118 0.06011 D15 0.01954 0.00018 0.00014 0.00671 0.00687 0.02641 D16 -3.13409 0.00010 -0.00005 0.00478 0.00474 -3.12935 D17 -0.33633 -0.00015 -0.00002 0.02971 0.02964 -0.30668 D18 1.75222 0.00169 0.00373 0.05850 0.06228 1.81450 D19 -2.45182 -0.00045 0.00081 0.01846 0.01923 -2.43260 D20 2.85670 -0.00018 0.00122 0.02445 0.02562 2.88232 D21 -1.33794 0.00166 0.00497 0.05324 0.05825 -1.27968 D22 0.74121 -0.00048 0.00205 0.01320 0.01520 0.75641 D23 -0.01162 -0.00022 0.00020 -0.00283 -0.00262 -0.01424 D24 3.08853 -0.00018 0.00007 -0.01201 -0.01193 3.07660 D25 3.07996 -0.00027 -0.00097 0.00209 0.00116 3.08112 D26 -0.10307 -0.00022 -0.00110 -0.00710 -0.00815 -0.11122 D27 -0.01009 -0.00001 -0.00036 -0.00354 -0.00390 -0.01398 D28 3.13635 -0.00009 0.00004 -0.00381 -0.00377 3.13259 D29 -3.13959 0.00008 -0.00016 -0.00160 -0.00176 -3.14134 D30 0.00685 0.00000 0.00024 -0.00187 -0.00163 0.00523 D31 -2.39961 -0.00051 -0.00009 0.00149 0.00135 -2.39826 D32 -0.41494 0.00006 0.00006 0.00396 0.00403 -0.41091 D33 1.70764 -0.00036 0.00004 -0.00938 -0.00932 1.69831 D34 -2.59088 0.00021 0.00018 -0.00691 -0.00664 -2.59752 D35 -0.24602 -0.00081 0.00085 -0.02054 -0.01968 -0.26570 D36 1.73865 -0.00023 0.00099 -0.01807 -0.01701 1.72165 D37 -1.88754 -0.00084 0.00029 -0.04400 -0.04378 -1.93132 D38 1.29650 -0.00086 0.00047 -0.03439 -0.03394 1.26256 D39 0.22703 -0.00004 -0.00311 -0.02768 -0.03067 0.19635 D40 -2.87212 -0.00006 -0.00292 -0.01807 -0.02084 -2.89295 D41 2.26030 -0.00094 -0.00014 -0.03331 -0.03339 2.22691 D42 -0.83884 -0.00096 0.00005 -0.02371 -0.02356 -0.86240 D43 -1.00031 0.00025 0.00338 0.05146 0.05488 -0.94543 D44 -3.02266 0.00105 0.00337 0.05137 0.05477 -2.96789 D45 1.16719 0.00026 0.00396 0.04448 0.04840 1.21559 D46 -0.49709 -0.00056 -0.00194 -0.03145 -0.03309 -0.53019 D47 1.40620 -0.00327 -0.00167 -0.05473 -0.05638 1.34982 Item Value Threshold Converged? Maximum Force 0.006979 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.108956 0.001800 NO RMS Displacement 0.020384 0.001200 NO Predicted change in Energy=-5.456720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.193908 0.458206 -0.080644 2 6 0 2.082845 1.281698 0.100869 3 6 0 0.638914 -0.663780 0.150734 4 6 0 1.752631 -1.482450 -0.060866 5 6 0 3.026543 -0.926074 -0.167972 6 1 0 4.184140 0.895346 -0.170705 7 1 0 2.203257 2.361719 0.141292 8 1 0 1.621357 -2.560013 -0.128491 9 1 0 3.886094 -1.571516 -0.323923 10 6 0 -0.736561 -1.232179 0.365098 11 1 0 -0.810458 -2.273807 0.036194 12 1 0 -1.039824 -1.189618 1.418375 13 6 0 -0.434741 1.564357 0.365819 14 1 0 -0.884691 1.486161 1.364528 15 1 0 -0.236026 2.618757 0.164590 16 6 0 0.807731 0.726931 0.222965 17 16 0 -2.151193 -0.339612 -0.477208 18 8 0 -3.213977 -0.309053 0.565420 19 8 0 -1.409219 1.162480 -0.627151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394829 0.000000 3 C 2.800068 2.423284 0.000000 4 C 2.417398 2.788496 1.398342 0.000000 5 C 1.397092 2.416009 2.423044 1.394230 0.000000 6 H 1.086169 2.153709 3.886236 3.402678 2.158150 7 H 2.157314 1.087464 3.406010 3.875766 3.403384 8 H 3.403652 3.876121 2.153801 1.087634 2.155426 9 H 2.158258 3.401909 3.404917 2.151464 1.086160 10 C 4.301705 3.786613 1.503649 2.537746 3.812979 11 H 4.848968 4.584430 2.169328 2.684230 4.071933 12 H 4.784022 4.194554 2.168313 3.173596 4.372790 13 C 3.819685 2.547221 2.482659 3.774876 4.297402 14 H 4.447492 3.231858 2.901192 4.218989 4.844088 15 H 4.061104 2.677489 3.397170 4.563495 4.829159 16 C 2.420378 1.395918 1.402781 2.419661 2.794348 17 S 5.418844 4.570546 2.878210 4.088919 5.220011 18 O 6.485913 5.550010 3.891345 5.141623 6.313688 19 O 4.688650 3.569136 2.852224 4.160964 4.924315 6 7 8 9 10 6 H 0.000000 7 H 2.484248 0.000000 8 H 4.302226 4.963349 0.000000 9 H 2.489521 4.303336 2.478781 0.000000 10 C 5.387648 4.648518 2.750736 4.686026 0.000000 11 H 5.918813 5.530065 2.454131 4.762404 1.094819 12 H 5.844832 4.975994 3.369371 5.238904 1.096892 13 C 4.697819 2.765002 4.634901 5.383220 2.812776 14 H 5.329076 3.434870 4.988076 5.912753 2.900031 15 H 4.756095 2.452899 5.509576 5.898212 3.888502 16 C 3.403451 2.150975 3.404336 3.880498 2.498630 17 S 6.461850 5.161489 4.391345 6.163596 1.872789 18 O 7.531573 6.054695 5.378548 7.266068 2.651392 19 O 5.618307 3.883125 4.825972 5.967162 2.677951 11 12 13 14 15 11 H 0.000000 12 H 1.771581 0.000000 13 C 3.870571 3.009715 0.000000 14 H 3.988401 2.680814 1.098176 0.000000 15 H 4.927844 4.089229 1.091669 1.772961 0.000000 16 C 3.414359 2.918155 1.505134 2.178047 2.161445 17 S 2.408788 2.356032 2.698518 2.886081 3.582139 18 O 3.149165 2.495970 3.357627 3.047448 4.195346 19 O 3.550579 3.138949 1.448137 2.084871 2.030759 16 17 18 19 16 C 0.000000 17 S 3.222264 0.000000 18 O 4.167094 1.489133 0.000000 19 O 2.413973 1.682049 2.616255 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 3.201403 0.451024 -0.074122 2 6 0 2.093286 1.279254 0.103803 3 6 0 0.641725 -0.660473 0.156096 4 6 0 1.752559 -1.483962 -0.051924 5 6 0 3.028783 -0.932797 -0.158443 6 1 0 4.193461 0.884098 -0.163738 7 1 0 2.217840 2.358891 0.141865 8 1 0 1.617193 -2.561163 -0.117210 9 1 0 3.886045 -1.581941 -0.311599 10 6 0 -0.736267 -1.223013 0.369750 11 1 0 -0.813730 -2.265118 0.043186 12 1 0 -1.040918 -1.176792 1.422472 13 6 0 -0.423570 1.572322 0.364344 14 1 0 -0.875296 1.498230 1.362565 15 1 0 -0.220456 2.625465 0.160933 16 6 0 0.815844 0.729738 0.225307 17 16 0 -2.146169 -0.326941 -0.476755 18 8 0 -3.210365 -0.289794 0.564218 19 8 0 -1.398136 1.171897 -0.629126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4821554 0.6671426 0.5575700 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.4624788701 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\product\diels alder 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000327 0.000307 -0.000525 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249467902 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0066 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 0.000210747 -0.000773742 -0.000344617 2 6 -0.000542233 0.000175199 -0.000259539 3 6 -0.002103876 -0.001645832 0.000518754 4 6 -0.000899772 -0.000473581 -0.000384324 5 6 0.000517376 0.000898810 -0.000091563 6 1 0.000180209 0.000004431 0.000066191 7 1 0.000195033 0.000049468 0.000067919 8 1 0.000078557 0.000083078 0.000012438 9 1 0.000242025 -0.000014685 0.000008389 10 6 0.003695669 -0.002042028 0.000178960 11 1 0.000131873 -0.000256794 0.000400543 12 1 -0.000800389 0.000716481 0.000282304 13 6 0.000286201 -0.000517891 0.001238247 14 1 -0.000193329 -0.000449022 0.000268118 15 1 -0.000249931 0.000897011 0.000118127 16 6 -0.000370237 0.001559020 0.000472369 17 16 -0.000399684 0.002588825 -0.001322035 18 8 -0.000445637 -0.000405606 0.001410977 19 8 0.000467400 -0.000393143 -0.002641256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003695669 RMS 0.000977768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001959002 RMS 0.000509875 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.54D-04 DEPred=-5.46D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4846D-01 Trust test= 1.38D+00 RLast= 1.83D-01 DXMaxT set to 5.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.00954 0.01390 0.01654 0.01808 Eigenvalues --- 0.02075 0.02098 0.02108 0.02117 0.02126 Eigenvalues --- 0.02130 0.04042 0.06224 0.06661 0.07191 Eigenvalues --- 0.07573 0.10226 0.11420 0.11562 0.11866 Eigenvalues --- 0.14306 0.15997 0.15999 0.16006 0.16098 Eigenvalues --- 0.18566 0.21998 0.22605 0.22781 0.23980 Eigenvalues --- 0.24289 0.24859 0.31285 0.32349 0.32760 Eigenvalues --- 0.32895 0.33018 0.34052 0.34883 0.34927 Eigenvalues --- 0.35009 0.35039 0.37601 0.39299 0.40464 Eigenvalues --- 0.41562 0.44578 0.45394 0.45840 0.46785 Eigenvalues --- 0.86980 RFO step: Lambda=-2.06283513D-04 EMin= 7.63099287D-03 Quartic linear search produced a step of 0.65787. Iteration 1 RMS(Cart)= 0.02216424 RMS(Int)= 0.00050763 Iteration 2 RMS(Cart)= 0.00051739 RMS(Int)= 0.00017005 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00017005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 0.00052 0.00036 0.00139 0.00176 2.63761 R2 2.64012 -0.00052 0.00150 -0.00321 -0.00168 2.63845 R3 2.05256 0.00016 -0.00033 0.00072 0.00039 2.05295 R4 2.05501 0.00007 0.00047 -0.00029 0.00017 2.05518 R5 2.63790 0.00011 -0.00221 0.00139 -0.00084 2.63707 R6 2.64248 0.00001 -0.00351 0.00192 -0.00161 2.64087 R7 2.84148 -0.00196 -0.00305 -0.00362 -0.00657 2.83492 R8 2.65087 0.00161 0.00349 0.00206 0.00559 2.65646 R9 2.63471 0.00081 -0.00017 0.00291 0.00275 2.63747 R10 2.05533 -0.00009 0.00059 -0.00099 -0.00040 2.05493 R11 2.05255 0.00020 -0.00059 0.00100 0.00041 2.05295 R12 2.06891 0.00011 -0.00150 0.00036 -0.00114 2.06777 R13 2.07283 0.00052 -0.00332 0.00321 -0.00011 2.07272 R14 3.53906 0.00177 0.01361 0.00790 0.02162 3.56068 R15 2.07525 0.00035 -0.00185 0.00210 0.00025 2.07550 R16 2.06295 0.00080 -0.00170 0.00313 0.00143 2.06439 R17 2.84429 -0.00025 0.00074 -0.00260 -0.00190 2.84239 R18 2.73658 0.00087 -0.00093 0.00479 0.00369 2.74027 R19 2.81405 0.00130 0.00741 -0.00050 0.00691 2.82096 R20 3.17861 -0.00044 0.00017 -0.00161 -0.00152 3.17709 A1 2.09172 0.00016 0.00218 -0.00105 0.00113 2.09286 A2 2.09368 -0.00002 -0.00224 0.00196 -0.00028 2.09340 A3 2.09763 -0.00014 0.00001 -0.00083 -0.00082 2.09681 A4 2.09784 -0.00024 0.00190 -0.00286 -0.00094 2.09691 A5 2.09945 0.00010 -0.00233 0.00173 -0.00064 2.09881 A6 2.08587 0.00013 0.00042 0.00112 0.00156 2.08743 A7 2.12801 -0.00008 0.00155 0.00223 0.00395 2.13196 A8 2.08560 -0.00008 0.00505 -0.00380 0.00126 2.08686 A9 2.06861 0.00016 -0.00650 0.00185 -0.00487 2.06374 A10 2.10101 -0.00005 -0.00442 0.00276 -0.00171 2.09930 A11 2.08669 0.00010 0.00208 -0.00101 0.00109 2.08778 A12 2.09540 -0.00004 0.00232 -0.00173 0.00062 2.09601 A13 2.09445 0.00015 0.00094 -0.00011 0.00085 2.09530 A14 2.09782 -0.00021 0.00119 -0.00244 -0.00126 2.09657 A15 2.09090 0.00006 -0.00213 0.00255 0.00041 2.09131 A16 1.95904 0.00030 0.00373 0.00480 0.00855 1.96759 A17 1.95534 0.00050 0.00239 0.00151 0.00342 1.95875 A18 2.03386 -0.00100 -0.00029 -0.00624 -0.00672 2.02714 A19 1.88255 -0.00004 0.01328 -0.00398 0.00926 1.89181 A20 1.84143 0.00063 0.00291 0.00645 0.00945 1.85088 A21 1.77680 -0.00041 -0.02254 -0.00310 -0.02575 1.75105 A22 1.88703 -0.00005 0.00174 -0.00015 0.00149 1.88852 A23 1.96592 -0.00001 0.00144 -0.00015 0.00131 1.96723 A24 1.90510 0.00043 -0.00230 0.00211 -0.00006 1.90504 A25 1.94940 0.00042 0.00734 -0.00007 0.00749 1.95689 A26 1.83811 -0.00038 -0.00163 0.00556 0.00427 1.84238 A27 1.91347 -0.00042 -0.00678 -0.00680 -0.01430 1.89917 A28 2.09373 -0.00028 -0.00155 0.00055 -0.00097 2.09277 A29 2.14270 -0.00008 0.00458 0.00136 0.00612 2.14882 A30 2.04557 0.00036 -0.00329 -0.00254 -0.00626 2.03931 A31 1.80696 -0.00108 -0.01333 -0.00014 -0.01356 1.79340 A32 1.70369 0.00110 -0.00544 0.00146 -0.00457 1.69912 A33 1.93789 0.00015 0.00665 -0.00206 0.00465 1.94254 A34 2.07548 -0.00107 -0.01088 -0.01124 -0.02287 2.05261 D1 -3.11121 0.00001 0.00568 -0.00207 0.00365 -3.10756 D2 0.02287 -0.00007 0.00500 -0.00412 0.00090 0.02378 D3 0.01214 0.00006 0.00211 0.00301 0.00514 0.01728 D4 -3.13697 -0.00001 0.00143 0.00096 0.00240 -3.13457 D5 -0.01073 -0.00004 -0.00218 0.00159 -0.00060 -0.01133 D6 3.12586 0.00005 -0.00228 0.00308 0.00079 3.12665 D7 -3.13403 -0.00010 0.00141 -0.00353 -0.00210 -3.13614 D8 0.00256 -0.00001 0.00131 -0.00204 -0.00072 0.00185 D9 -0.01034 0.00017 -0.00306 0.00400 0.00091 -0.00942 D10 -3.09825 0.00020 0.00362 0.01849 0.02222 -3.07603 D11 3.12380 0.00010 -0.00374 0.00195 -0.00183 3.12197 D12 0.03589 0.00013 0.00294 0.01644 0.01947 0.05536 D13 -3.06732 0.00010 0.00217 -0.00832 -0.00616 -3.07349 D14 0.06011 0.00006 0.00078 -0.00730 -0.00654 0.05356 D15 0.02641 0.00005 0.00452 -0.00122 0.00332 0.02973 D16 -3.12935 0.00000 0.00312 -0.00019 0.00294 -3.12640 D17 -0.30668 0.00016 0.01950 0.01873 0.03818 -0.26851 D18 1.81450 0.00069 0.04097 0.01813 0.05919 1.87369 D19 -2.43260 -0.00017 0.01265 0.01079 0.02335 -2.40925 D20 2.88232 0.00023 0.01685 0.01184 0.02865 2.91097 D21 -1.27968 0.00076 0.03832 0.01124 0.04967 -1.23001 D22 0.75641 -0.00010 0.01000 0.00390 0.01382 0.77023 D23 -0.01424 -0.00016 -0.00172 -0.00130 -0.00303 -0.01727 D24 3.07660 -0.00020 -0.00785 -0.01488 -0.02266 3.05394 D25 3.08112 -0.00022 0.00076 0.00559 0.00632 3.08745 D26 -0.11122 -0.00026 -0.00536 -0.00800 -0.01331 -0.12453 D27 -0.01398 0.00005 -0.00256 0.00105 -0.00153 -0.01551 D28 3.13259 -0.00004 -0.00248 -0.00042 -0.00291 3.12968 D29 -3.14134 0.00009 -0.00116 0.00002 -0.00115 3.14069 D30 0.00523 0.00000 -0.00107 -0.00146 -0.00253 0.00270 D31 -2.39826 0.00006 0.00089 0.01321 0.01405 -2.38421 D32 -0.41091 0.00031 0.00265 0.01147 0.01418 -0.39674 D33 1.69831 -0.00015 -0.00613 0.00601 -0.00018 1.69813 D34 -2.59752 0.00009 -0.00437 0.00427 -0.00005 -2.59758 D35 -0.26570 -0.00017 -0.01295 0.00935 -0.00341 -0.26911 D36 1.72165 0.00008 -0.01119 0.00761 -0.00328 1.71836 D37 -1.93132 -0.00050 -0.02880 -0.02391 -0.05283 -1.98415 D38 1.26256 -0.00045 -0.02233 -0.00989 -0.03227 1.23028 D39 0.19635 -0.00026 -0.02018 -0.02427 -0.04433 0.15203 D40 -2.89295 -0.00021 -0.01371 -0.01024 -0.02377 -2.91672 D41 2.22691 -0.00074 -0.02197 -0.02168 -0.04357 2.18334 D42 -0.86240 -0.00069 -0.01550 -0.00765 -0.02301 -0.88541 D43 -0.94543 0.00028 0.03610 0.02725 0.06337 -0.88206 D44 -2.96789 0.00033 0.03603 0.02354 0.05945 -2.90844 D45 1.21559 0.00027 0.03184 0.02400 0.05568 1.27127 D46 -0.53019 -0.00049 -0.02177 -0.02186 -0.04310 -0.57329 D47 1.34982 -0.00114 -0.03709 -0.02190 -0.05889 1.29093 Item Value Threshold Converged? Maximum Force 0.001959 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.079604 0.001800 NO RMS Displacement 0.022323 0.001200 NO Predicted change in Energy=-2.580768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.192779 0.458850 -0.085715 2 6 0 2.082080 1.281487 0.108624 3 6 0 0.642278 -0.668835 0.161589 4 6 0 1.753862 -1.484900 -0.065116 5 6 0 3.026907 -0.924307 -0.179293 6 1 0 4.182398 0.897115 -0.179448 7 1 0 2.202981 2.361496 0.150364 8 1 0 1.623810 -2.562005 -0.138733 9 1 0 3.887306 -1.566690 -0.344432 10 6 0 -0.731330 -1.232376 0.376399 11 1 0 -0.810095 -2.281169 0.074514 12 1 0 -1.056017 -1.147494 1.420633 13 6 0 -0.440437 1.552301 0.367398 14 1 0 -0.920924 1.444440 1.349118 15 1 0 -0.250234 2.614194 0.195353 16 6 0 0.808999 0.724876 0.238244 17 16 0 -2.142462 -0.333519 -0.490250 18 8 0 -3.195864 -0.278006 0.566010 19 8 0 -1.375308 1.152095 -0.666334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395761 0.000000 3 C 2.799623 2.424787 0.000000 4 C 2.418484 2.791202 1.397490 0.000000 5 C 1.396206 2.416840 2.422379 1.395687 0.000000 6 H 1.086374 2.154544 3.885995 3.403652 2.157020 7 H 2.157660 1.087557 3.408640 3.878518 3.403531 8 H 3.404414 3.878611 2.153530 1.087423 2.156938 9 H 2.156876 3.402383 3.404763 2.153204 1.086377 10 C 4.297955 3.782391 1.500173 2.536707 3.811567 11 H 4.853491 4.588938 2.171771 2.688386 4.077754 12 H 4.785571 4.179590 2.167605 3.196360 4.390881 13 C 3.821152 2.550176 2.479531 3.771817 4.295920 14 H 4.466842 3.253216 2.884398 4.211362 4.851017 15 H 4.071713 2.687624 3.402352 4.570210 4.837458 16 C 2.420356 1.395476 1.405739 2.422375 2.795220 17 S 5.408909 4.562198 2.879602 4.085066 5.212303 18 O 6.463935 5.522492 3.879128 5.133683 6.300481 19 O 4.656729 3.545538 2.841108 4.136050 4.891640 6 7 8 9 10 6 H 0.000000 7 H 2.484206 0.000000 8 H 4.302736 4.965871 0.000000 9 H 2.486892 4.302606 2.481205 0.000000 10 C 5.384089 4.645125 2.753172 4.686487 0.000000 11 H 5.923763 5.535225 2.459316 4.769861 1.094214 12 H 5.846510 4.954560 3.407922 5.265703 1.096837 13 C 4.700948 2.773005 4.630852 5.381837 2.799844 14 H 5.355369 3.469407 4.974029 5.920650 2.854377 15 H 4.768340 2.466606 5.515133 5.906810 3.880765 16 C 3.403521 2.151612 3.407288 3.881593 2.494501 17 S 6.450962 5.153287 4.390275 6.156304 1.884230 18 O 7.508353 6.023891 5.379830 7.256784 2.649661 19 O 5.584816 3.864428 4.802875 5.932160 2.680989 11 12 13 14 15 11 H 0.000000 12 H 1.777001 0.000000 13 C 3.862372 2.962623 0.000000 14 H 3.939169 2.596437 1.098305 0.000000 15 H 4.928755 4.037437 1.092426 1.774633 0.000000 16 C 3.418271 2.895185 1.504129 2.178175 2.166412 17 S 2.426418 2.344012 2.681188 2.834884 3.569257 18 O 3.153748 2.462790 3.313887 2.958957 4.144749 19 O 3.557474 3.121776 1.450087 2.086619 2.036181 16 17 18 19 16 C 0.000000 17 S 3.219010 0.000000 18 O 4.141513 1.492790 0.000000 19 O 2.402494 1.681243 2.622648 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 3.193041 0.459441 -0.077840 2 6 0 2.083026 1.283533 0.114226 3 6 0 0.641272 -0.665270 0.169923 4 6 0 1.752201 -1.482852 -0.054521 5 6 0 3.025870 -0.923725 -0.168922 6 1 0 4.183152 0.896557 -0.171753 7 1 0 2.204961 2.363500 0.154011 8 1 0 1.621137 -2.559966 -0.126195 9 1 0 3.885744 -1.567263 -0.332291 10 6 0 -0.733028 -1.227057 0.384898 11 1 0 -0.812628 -2.276339 0.084937 12 1 0 -1.058311 -1.139890 1.428758 13 6 0 -0.439391 1.557311 0.370845 14 1 0 -0.920623 1.451770 1.352452 15 1 0 -0.248033 2.618691 0.196926 16 6 0 0.809314 0.728417 0.244064 17 16 0 -2.142712 -0.328448 -0.484362 18 8 0 -3.196746 -0.269912 0.571105 19 8 0 -1.373983 1.156077 -0.662742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4803288 0.6696435 0.5610995 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.0012250139 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\product\diels alder 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000887 0.000544 -0.000565 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249748584 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0066 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 0.000145926 -0.000193088 -0.000020150 2 6 -0.000435097 0.000025319 -0.000297050 3 6 -0.001646643 -0.000315649 0.000437731 4 6 0.000259762 0.000183500 -0.000202678 5 6 -0.000008694 0.000047232 -0.000011682 6 1 0.000030122 0.000007871 0.000004450 7 1 0.000068533 -0.000017626 0.000112210 8 1 0.000073566 -0.000020098 0.000067678 9 1 0.000054254 -0.000024800 -0.000051608 10 6 0.001156043 0.000166549 -0.000494888 11 1 -0.000056825 -0.000215282 0.000300293 12 1 0.000040203 -0.000502674 0.000448770 13 6 0.001079979 0.000346902 0.000966773 14 1 -0.000337633 -0.000050430 -0.000051474 15 1 -0.000075275 0.000198395 0.000102810 16 6 0.000362422 0.000258129 -0.000017553 17 16 -0.001313615 0.000341203 0.001024675 18 8 0.001415851 0.000336775 -0.001386488 19 8 -0.000812878 -0.000572229 -0.000931820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646643 RMS 0.000547843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001967431 RMS 0.000307032 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.81D-04 DEPred=-2.58D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 9.2239D-01 5.9033D-01 Trust test= 1.09D+00 RLast= 1.97D-01 DXMaxT set to 5.90D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00772 0.00838 0.01411 0.01655 0.01868 Eigenvalues --- 0.02075 0.02097 0.02113 0.02117 0.02125 Eigenvalues --- 0.02131 0.04107 0.06314 0.06842 0.07279 Eigenvalues --- 0.07679 0.10186 0.11377 0.11468 0.11851 Eigenvalues --- 0.14449 0.15998 0.15999 0.16005 0.16083 Eigenvalues --- 0.18645 0.21999 0.22260 0.22587 0.23546 Eigenvalues --- 0.24170 0.25115 0.31245 0.32318 0.32707 Eigenvalues --- 0.32876 0.33004 0.33315 0.34882 0.34906 Eigenvalues --- 0.34997 0.35029 0.37020 0.39463 0.40194 Eigenvalues --- 0.41613 0.44781 0.45332 0.45856 0.46827 Eigenvalues --- 0.89140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.64560542D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12435 -0.12435 Iteration 1 RMS(Cart)= 0.00589173 RMS(Int)= 0.00003847 Iteration 2 RMS(Cart)= 0.00003476 RMS(Int)= 0.00002025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63761 0.00015 0.00022 0.00020 0.00042 2.63803 R2 2.63845 -0.00017 -0.00021 -0.00017 -0.00038 2.63807 R3 2.05295 0.00003 0.00005 0.00002 0.00007 2.05302 R4 2.05518 -0.00001 0.00002 0.00000 0.00002 2.05521 R5 2.63707 -0.00016 -0.00010 -0.00052 -0.00063 2.63644 R6 2.64087 0.00032 -0.00020 0.00057 0.00037 2.64125 R7 2.83492 -0.00080 -0.00082 -0.00200 -0.00280 2.83212 R8 2.65646 0.00046 0.00070 0.00088 0.00159 2.65805 R9 2.63747 -0.00001 0.00034 -0.00028 0.00006 2.63753 R10 2.05493 0.00001 -0.00005 0.00010 0.00005 2.05499 R11 2.05295 0.00007 0.00005 0.00010 0.00015 2.05310 R12 2.06777 0.00013 -0.00014 0.00031 0.00016 2.06793 R13 2.07272 0.00038 -0.00001 0.00086 0.00085 2.07357 R14 3.56068 0.00057 0.00269 0.00267 0.00537 3.56605 R15 2.07550 0.00011 0.00003 0.00011 0.00014 2.07563 R16 2.06439 0.00016 0.00018 0.00017 0.00035 2.06474 R17 2.84239 -0.00006 -0.00024 -0.00027 -0.00051 2.84189 R18 2.74027 0.00103 0.00046 0.00234 0.00278 2.74304 R19 2.82096 -0.00197 0.00086 -0.00210 -0.00124 2.81973 R20 3.17709 -0.00037 -0.00019 -0.00084 -0.00105 3.17604 A1 2.09286 -0.00003 0.00014 -0.00021 -0.00007 2.09278 A2 2.09340 0.00002 -0.00004 0.00000 -0.00004 2.09336 A3 2.09681 0.00001 -0.00010 0.00020 0.00010 2.09690 A4 2.09691 -0.00011 -0.00012 -0.00030 -0.00041 2.09649 A5 2.09881 0.00010 -0.00008 0.00025 0.00016 2.09897 A6 2.08743 0.00001 0.00019 0.00007 0.00027 2.08769 A7 2.13196 -0.00003 0.00049 -0.00041 0.00009 2.13205 A8 2.08686 -0.00040 0.00016 -0.00128 -0.00112 2.08574 A9 2.06374 0.00043 -0.00061 0.00184 0.00121 2.06495 A10 2.09930 0.00023 -0.00021 0.00088 0.00067 2.09996 A11 2.08778 -0.00005 0.00014 -0.00006 0.00008 2.08786 A12 2.09601 -0.00018 0.00008 -0.00084 -0.00076 2.09525 A13 2.09530 0.00000 0.00011 -0.00013 -0.00002 2.09528 A14 2.09657 -0.00001 -0.00016 0.00021 0.00005 2.09662 A15 2.09131 0.00001 0.00005 -0.00008 -0.00003 2.09128 A16 1.96759 0.00030 0.00106 0.00016 0.00123 1.96882 A17 1.95875 -0.00003 0.00042 0.00086 0.00125 1.96000 A18 2.02714 -0.00062 -0.00084 -0.00197 -0.00283 2.02432 A19 1.89181 -0.00035 0.00115 -0.00343 -0.00228 1.88953 A20 1.85088 0.00018 0.00117 0.00070 0.00188 1.85276 A21 1.75105 0.00053 -0.00320 0.00381 0.00061 1.75166 A22 1.88852 -0.00012 0.00018 0.00011 0.00028 1.88880 A23 1.96723 0.00036 0.00016 0.00245 0.00261 1.96984 A24 1.90504 0.00000 -0.00001 -0.00261 -0.00260 1.90244 A25 1.95689 0.00020 0.00093 0.00189 0.00285 1.95974 A26 1.84238 0.00008 0.00053 0.00078 0.00135 1.84373 A27 1.89917 -0.00055 -0.00178 -0.00285 -0.00471 1.89446 A28 2.09277 0.00009 -0.00012 0.00045 0.00033 2.09310 A29 2.14882 -0.00017 0.00076 -0.00060 0.00016 2.14899 A30 2.03931 0.00007 -0.00078 -0.00020 -0.00103 2.03828 A31 1.79340 0.00024 -0.00169 0.00147 -0.00023 1.79318 A32 1.69912 0.00040 -0.00057 0.00066 0.00001 1.69913 A33 1.94254 -0.00037 0.00058 -0.00389 -0.00329 1.93925 A34 2.05261 -0.00014 -0.00284 -0.00211 -0.00505 2.04756 D1 -3.10756 -0.00002 0.00045 -0.00013 0.00033 -3.10723 D2 0.02378 0.00000 0.00011 0.00195 0.00207 0.02585 D3 0.01728 -0.00003 0.00064 -0.00146 -0.00082 0.01646 D4 -3.13457 0.00000 0.00030 0.00062 0.00092 -3.13365 D5 -0.01133 -0.00003 -0.00007 -0.00126 -0.00134 -0.01267 D6 3.12665 -0.00002 0.00010 -0.00185 -0.00176 3.12489 D7 -3.13614 -0.00003 -0.00026 0.00007 -0.00019 -3.13632 D8 0.00185 -0.00001 -0.00009 -0.00052 -0.00060 0.00124 D9 -0.00942 0.00003 0.00011 -0.00117 -0.00106 -0.01048 D10 -3.07603 0.00008 0.00276 0.00457 0.00735 -3.06868 D11 3.12197 0.00006 -0.00023 0.00090 0.00067 3.12264 D12 0.05536 0.00010 0.00242 0.00664 0.00908 0.06444 D13 -3.07349 0.00000 -0.00077 -0.00384 -0.00460 -3.07809 D14 0.05356 -0.00003 -0.00081 -0.00470 -0.00551 0.04805 D15 0.02973 0.00000 0.00041 0.00098 0.00139 0.03112 D16 -3.12640 -0.00002 0.00037 0.00012 0.00048 -3.12592 D17 -0.26851 0.00014 0.00475 0.00293 0.00768 -0.26082 D18 1.87369 -0.00011 0.00736 -0.00082 0.00655 1.88024 D19 -2.40925 0.00014 0.00290 0.00344 0.00634 -2.40291 D20 2.91097 0.00015 0.00356 -0.00176 0.00180 2.91278 D21 -1.23001 -0.00010 0.00618 -0.00552 0.00067 -1.22934 D22 0.77023 0.00015 0.00172 -0.00125 0.00046 0.77069 D23 -0.01727 -0.00003 -0.00038 -0.00028 -0.00066 -0.01793 D24 3.05394 -0.00008 -0.00282 -0.00569 -0.00850 3.04545 D25 3.08745 -0.00003 0.00079 0.00430 0.00508 3.09253 D26 -0.12453 -0.00008 -0.00165 -0.00111 -0.00275 -0.12728 D27 -0.01551 0.00003 -0.00019 -0.00022 -0.00041 -0.01592 D28 3.12968 0.00001 -0.00036 0.00037 0.00001 3.12969 D29 3.14069 0.00005 -0.00014 0.00064 0.00050 3.14119 D30 0.00270 0.00003 -0.00031 0.00123 0.00092 0.00361 D31 -2.38421 0.00027 0.00175 0.00863 0.01038 -2.37383 D32 -0.39674 0.00007 0.00176 0.00509 0.00686 -0.38987 D33 1.69813 0.00017 -0.00002 0.00925 0.00923 1.70737 D34 -2.59758 -0.00004 -0.00001 0.00572 0.00572 -2.59186 D35 -0.26911 0.00028 -0.00042 0.01129 0.01088 -0.25823 D36 1.71836 0.00007 -0.00041 0.00775 0.00737 1.72573 D37 -1.98415 -0.00031 -0.00657 -0.01027 -0.01686 -2.00101 D38 1.23028 -0.00027 -0.00401 -0.00473 -0.00875 1.22153 D39 0.15203 -0.00004 -0.00551 -0.00688 -0.01237 0.13966 D40 -2.91672 0.00000 -0.00296 -0.00133 -0.00426 -2.92098 D41 2.18334 -0.00016 -0.00542 -0.00659 -0.01200 2.17134 D42 -0.88541 -0.00012 -0.00286 -0.00104 -0.00389 -0.88930 D43 -0.88206 -0.00005 0.00788 0.00587 0.01375 -0.86832 D44 -2.90844 0.00004 0.00739 0.00659 0.01396 -2.89448 D45 1.27127 0.00005 0.00692 0.00542 0.01232 1.28359 D46 -0.57329 -0.00019 -0.00536 -0.00677 -0.01208 -0.58536 D47 1.29093 0.00016 -0.00732 -0.00584 -0.01315 1.27778 Item Value Threshold Converged? Maximum Force 0.001967 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.029369 0.001800 NO RMS Displacement 0.005903 0.001200 NO Predicted change in Energy=-2.332233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.191957 0.459240 -0.087206 2 6 0 2.081212 1.281410 0.110417 3 6 0 0.642020 -0.670083 0.167449 4 6 0 1.753736 -1.484797 -0.064623 5 6 0 3.026253 -0.923635 -0.182210 6 1 0 4.181131 0.898064 -0.183398 7 1 0 2.202263 2.361385 0.152939 8 1 0 1.624635 -2.561992 -0.139007 9 1 0 3.886289 -1.565553 -0.351519 10 6 0 -0.730030 -1.234367 0.379922 11 1 0 -0.808214 -2.283792 0.079774 12 1 0 -1.057937 -1.149908 1.423655 13 6 0 -0.441152 1.550971 0.367925 14 1 0 -0.932539 1.438191 1.343760 15 1 0 -0.253095 2.614250 0.200983 16 6 0 0.809100 0.724421 0.244295 17 16 0 -2.139253 -0.332293 -0.492659 18 8 0 -3.189879 -0.262464 0.564591 19 8 0 -1.365768 1.148505 -0.676164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395984 0.000000 3 C 2.800428 2.425459 0.000000 4 C 2.418319 2.791018 1.397687 0.000000 5 C 1.396004 2.416808 2.423039 1.395718 0.000000 6 H 1.086409 2.154749 3.886835 3.403583 2.156926 7 H 2.157619 1.087569 3.409453 3.878353 3.403329 8 H 3.403972 3.878456 2.153780 1.087451 2.156528 9 H 2.156791 3.402483 3.405360 2.153279 1.086455 10 C 4.297498 3.782175 1.498693 2.535631 3.810802 11 H 4.853192 4.589160 2.171387 2.687533 4.076985 12 H 4.788909 4.182123 2.167519 3.198847 4.394384 13 C 3.820798 2.549763 2.479220 3.771010 4.295256 14 H 4.474089 3.260124 2.882319 4.212300 4.855806 15 H 4.073757 2.689545 3.404291 4.571663 4.839173 16 C 2.420376 1.395145 1.406578 2.422480 2.795311 17 S 5.404879 4.558516 2.878424 4.082504 5.208505 18 O 6.455503 5.511281 3.873929 5.131212 6.295646 19 O 4.647022 3.538085 2.837280 4.127901 4.881353 6 7 8 9 10 6 H 0.000000 7 H 2.484020 0.000000 8 H 4.302282 4.965736 0.000000 9 H 2.486886 4.302472 2.480550 0.000000 10 C 5.383687 4.645351 2.752512 4.685625 0.000000 11 H 5.923431 5.535883 2.458458 4.768673 1.094301 12 H 5.850183 4.957096 3.410584 5.269665 1.097285 13 C 4.700611 2.773199 4.630434 5.381177 2.800303 14 H 5.364101 3.478121 4.973852 5.926006 2.848255 15 H 4.770263 2.468811 5.516788 5.908511 3.882182 16 C 3.403479 2.151488 3.407716 3.881761 2.494827 17 S 6.446447 5.149899 4.389018 6.152073 1.887073 18 O 7.499207 6.010760 5.381675 7.253237 2.651331 19 O 5.574373 3.858670 4.795710 5.920778 2.682827 11 12 13 14 15 11 H 0.000000 12 H 1.775970 0.000000 13 C 3.863052 2.964749 0.000000 14 H 3.932718 2.592366 1.098378 0.000000 15 H 4.930889 4.038761 1.092611 1.775021 0.000000 16 C 3.419374 2.896519 1.503861 2.179816 2.168315 17 S 2.430574 2.347338 2.677842 2.821915 3.566630 18 O 3.161192 2.463884 3.298897 2.931708 4.127033 19 O 3.558507 3.128371 1.451557 2.086072 2.038588 16 17 18 19 16 C 0.000000 17 S 3.217535 0.000000 18 O 4.131388 1.492135 0.000000 19 O 2.399405 1.680689 2.618719 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 3.189965 0.462827 -0.079640 2 6 0 2.078942 1.285074 0.116089 3 6 0 0.640210 -0.666670 0.176069 4 6 0 1.752216 -1.481523 -0.054122 5 6 0 3.024639 -0.920258 -0.172230 6 1 0 4.179068 0.901722 -0.176242 7 1 0 2.199710 2.365153 0.156723 8 1 0 1.623409 -2.558882 -0.126625 9 1 0 3.884897 -1.562265 -0.340063 10 6 0 -0.731780 -1.230912 0.389032 11 1 0 -0.809592 -2.280892 0.090734 12 1 0 -1.060105 -1.144666 1.432488 13 6 0 -0.443586 1.554471 0.372157 14 1 0 -0.935316 1.443317 1.348005 15 1 0 -0.255728 2.617496 0.203382 16 6 0 0.806917 0.728011 0.250482 17 16 0 -2.140895 -0.330752 -0.485697 18 8 0 -3.191939 -0.259290 0.571027 19 8 0 -1.367706 1.149907 -0.671561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4793040 0.6707401 0.5622826 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.2275275274 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\product\diels alder 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000471 0.000151 -0.000240 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249779946 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0066 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 0.000092376 -0.000022321 -0.000072434 2 6 -0.000077800 -0.000024492 -0.000043437 3 6 -0.000656257 0.000057559 0.000122326 4 6 0.000193814 0.000153015 -0.000014149 5 6 0.000006943 -0.000006546 0.000015327 6 1 0.000006032 0.000003660 -0.000002804 7 1 0.000015421 -0.000024873 0.000050110 8 1 0.000012527 -0.000001639 0.000031741 9 1 0.000012548 -0.000001601 -0.000013817 10 6 0.000310317 0.000133346 -0.000178110 11 1 -0.000015034 -0.000097859 0.000055253 12 1 0.000036478 -0.000266752 0.000114906 13 6 0.000618771 0.000125001 0.000744795 14 1 -0.000107742 0.000011916 -0.000065449 15 1 0.000003959 -0.000027399 0.000018113 16 6 0.000114714 -0.000011497 -0.000125601 17 16 -0.000647992 0.000302102 0.001097547 18 8 0.000750664 0.000128000 -0.001012781 19 8 -0.000669740 -0.000429620 -0.000721536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097547 RMS 0.000331321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240006 RMS 0.000174858 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.14D-05 DEPred=-2.33D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 9.9282D-01 1.5315D-01 Trust test= 1.34D+00 RLast= 5.11D-02 DXMaxT set to 5.90D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00648 0.00906 0.01427 0.01658 0.01876 Eigenvalues --- 0.02073 0.02095 0.02105 0.02117 0.02128 Eigenvalues --- 0.02133 0.04091 0.06243 0.06692 0.07447 Eigenvalues --- 0.07708 0.10141 0.11110 0.11483 0.11849 Eigenvalues --- 0.13713 0.15998 0.15999 0.16006 0.16084 Eigenvalues --- 0.18880 0.21306 0.22004 0.22410 0.23479 Eigenvalues --- 0.24147 0.25317 0.31217 0.32269 0.32357 Eigenvalues --- 0.32862 0.33042 0.33122 0.34884 0.34905 Eigenvalues --- 0.34997 0.35030 0.36424 0.39200 0.40526 Eigenvalues --- 0.41521 0.45017 0.45643 0.45871 0.46897 Eigenvalues --- 0.83436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.70988556D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64383 -0.71558 0.07176 Iteration 1 RMS(Cart)= 0.00353606 RMS(Int)= 0.00001324 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63803 0.00003 0.00014 -0.00002 0.00012 2.63815 R2 2.63807 -0.00008 -0.00013 -0.00008 -0.00021 2.63786 R3 2.05302 0.00001 0.00002 0.00001 0.00003 2.05304 R4 2.05521 -0.00002 0.00000 -0.00004 -0.00004 2.05517 R5 2.63644 0.00002 -0.00034 0.00022 -0.00012 2.63632 R6 2.64125 0.00017 0.00036 0.00010 0.00045 2.64170 R7 2.83212 -0.00018 -0.00133 0.00011 -0.00123 2.83089 R8 2.65805 -0.00002 0.00062 -0.00020 0.00042 2.65847 R9 2.63753 0.00001 -0.00016 0.00016 0.00000 2.63752 R10 2.05499 0.00000 0.00006 -0.00001 0.00006 2.05504 R11 2.05310 0.00001 0.00007 -0.00002 0.00005 2.05315 R12 2.06793 0.00008 0.00019 0.00020 0.00038 2.06831 R13 2.07357 0.00008 0.00055 -0.00022 0.00033 2.07390 R14 3.56605 0.00018 0.00191 0.00079 0.00269 3.56874 R15 2.07563 -0.00001 0.00007 -0.00020 -0.00013 2.07551 R16 2.06474 -0.00003 0.00012 -0.00024 -0.00011 2.06462 R17 2.84189 -0.00006 -0.00019 -0.00043 -0.00061 2.84127 R18 2.74304 0.00075 0.00152 0.00147 0.00300 2.74604 R19 2.81973 -0.00124 -0.00129 -0.00071 -0.00200 2.81772 R20 3.17604 -0.00033 -0.00056 -0.00102 -0.00159 3.17445 A1 2.09278 -0.00008 -0.00013 -0.00037 -0.00050 2.09229 A2 2.09336 0.00004 -0.00001 0.00016 0.00015 2.09351 A3 2.09690 0.00004 0.00012 0.00023 0.00035 2.09726 A4 2.09649 -0.00005 -0.00020 -0.00012 -0.00032 2.09617 A5 2.09897 0.00008 0.00015 0.00028 0.00043 2.09941 A6 2.08769 -0.00003 0.00006 -0.00017 -0.00011 2.08758 A7 2.13205 0.00005 -0.00023 0.00001 -0.00023 2.13182 A8 2.08574 -0.00023 -0.00081 -0.00057 -0.00138 2.08436 A9 2.06495 0.00018 0.00113 0.00055 0.00168 2.06663 A10 2.09996 0.00016 0.00055 0.00046 0.00102 2.10098 A11 2.08786 -0.00007 -0.00003 -0.00035 -0.00038 2.08749 A12 2.09525 -0.00009 -0.00053 -0.00011 -0.00064 2.09461 A13 2.09528 -0.00001 -0.00008 0.00002 -0.00006 2.09522 A14 2.09662 0.00000 0.00012 -0.00002 0.00010 2.09672 A15 2.09128 0.00001 -0.00005 0.00000 -0.00005 2.09123 A16 1.96882 0.00011 0.00018 -0.00035 -0.00017 1.96865 A17 1.96000 -0.00003 0.00056 0.00068 0.00127 1.96127 A18 2.02432 -0.00021 -0.00134 -0.00015 -0.00149 2.02283 A19 1.88953 -0.00014 -0.00213 0.00015 -0.00198 1.88754 A20 1.85276 0.00005 0.00053 0.00010 0.00063 1.85339 A21 1.75166 0.00021 0.00224 -0.00044 0.00181 1.75347 A22 1.88880 -0.00003 0.00007 0.00033 0.00041 1.88920 A23 1.96984 0.00019 0.00158 0.00065 0.00222 1.97206 A24 1.90244 -0.00001 -0.00167 0.00012 -0.00156 1.90089 A25 1.95974 -0.00002 0.00129 -0.00038 0.00090 1.96064 A26 1.84373 0.00004 0.00056 -0.00047 0.00008 1.84381 A27 1.89446 -0.00018 -0.00200 -0.00031 -0.00228 1.89218 A28 2.09310 0.00008 0.00028 0.00023 0.00051 2.09360 A29 2.14899 -0.00006 -0.00033 0.00002 -0.00032 2.14866 A30 2.03828 -0.00002 -0.00022 -0.00022 -0.00042 2.03786 A31 1.79318 0.00035 0.00083 0.00240 0.00324 1.79641 A32 1.69913 0.00016 0.00033 0.00079 0.00113 1.70026 A33 1.93925 -0.00008 -0.00245 0.00138 -0.00107 1.93818 A34 2.04756 -0.00015 -0.00161 -0.00225 -0.00384 2.04372 D1 -3.10723 -0.00003 -0.00005 -0.00127 -0.00132 -3.10855 D2 0.02585 -0.00003 0.00127 -0.00222 -0.00096 0.02489 D3 0.01646 -0.00001 -0.00090 0.00024 -0.00066 0.01580 D4 -3.13365 -0.00001 0.00042 -0.00072 -0.00030 -3.13395 D5 -0.01267 0.00001 -0.00082 0.00139 0.00057 -0.01211 D6 3.12489 0.00001 -0.00119 0.00130 0.00011 3.12501 D7 -3.13632 -0.00001 0.00003 -0.00012 -0.00009 -3.13642 D8 0.00124 -0.00001 -0.00034 -0.00021 -0.00055 0.00069 D9 -0.01048 0.00002 -0.00075 0.00138 0.00064 -0.00984 D10 -3.06868 0.00003 0.00314 0.00091 0.00404 -3.06464 D11 3.12264 0.00002 0.00056 0.00043 0.00099 3.12363 D12 0.06444 0.00003 0.00445 -0.00004 0.00440 0.06883 D13 -3.07809 -0.00001 -0.00252 -0.00081 -0.00333 -3.08142 D14 0.04805 -0.00001 -0.00308 -0.00034 -0.00341 0.04464 D15 0.03112 -0.00002 0.00066 -0.00112 -0.00047 0.03065 D16 -3.12592 -0.00002 0.00010 -0.00065 -0.00055 -3.12647 D17 -0.26082 0.00003 0.00221 -0.00312 -0.00091 -0.26173 D18 1.88024 -0.00008 -0.00003 -0.00266 -0.00269 1.87755 D19 -2.40291 0.00004 0.00241 -0.00284 -0.00042 -2.40333 D20 2.91278 0.00005 -0.00089 -0.00279 -0.00369 2.90909 D21 -1.22934 -0.00006 -0.00313 -0.00233 -0.00547 -1.23481 D22 0.77069 0.00006 -0.00070 -0.00251 -0.00320 0.76749 D23 -0.01793 0.00000 -0.00021 0.00029 0.00009 -0.01784 D24 3.04545 0.00000 -0.00384 0.00074 -0.00310 3.04235 D25 3.09253 -0.00001 0.00282 -0.00002 0.00281 3.09534 D26 -0.12728 -0.00002 -0.00082 0.00044 -0.00038 -0.12766 D27 -0.01592 0.00001 -0.00015 0.00028 0.00013 -0.01579 D28 3.12969 0.00001 0.00021 0.00037 0.00059 3.13027 D29 3.14119 0.00002 0.00040 -0.00019 0.00021 3.14140 D30 0.00361 0.00001 0.00077 -0.00011 0.00066 0.00428 D31 -2.37383 0.00008 0.00567 0.00193 0.00761 -2.36622 D32 -0.38987 0.00012 0.00340 0.00420 0.00760 -0.38227 D33 1.70737 0.00004 0.00596 0.00242 0.00838 1.71575 D34 -2.59186 0.00008 0.00368 0.00469 0.00838 -2.58348 D35 -0.25823 0.00009 0.00725 0.00239 0.00963 -0.24860 D36 1.72573 0.00013 0.00498 0.00466 0.00963 1.73536 D37 -2.00101 -0.00008 -0.00706 -0.00032 -0.00738 -2.00840 D38 1.22153 -0.00008 -0.00332 -0.00080 -0.00412 1.21741 D39 0.13966 0.00001 -0.00478 0.00032 -0.00447 0.13519 D40 -2.92098 0.00002 -0.00104 -0.00016 -0.00121 -2.92219 D41 2.17134 -0.00006 -0.00460 -0.00067 -0.00527 2.16608 D42 -0.88930 -0.00006 -0.00085 -0.00115 -0.00201 -0.89130 D43 -0.86832 -0.00001 0.00430 0.00240 0.00669 -0.86162 D44 -2.89448 0.00001 0.00472 0.00220 0.00693 -2.88756 D45 1.28359 0.00010 0.00394 0.00307 0.00701 1.29060 D46 -0.58536 -0.00011 -0.00468 -0.00377 -0.00848 -0.59384 D47 1.27778 0.00032 -0.00424 -0.00043 -0.00468 1.27310 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.020954 0.001800 NO RMS Displacement 0.003538 0.001200 NO Predicted change in Energy=-8.324597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.191728 0.459835 -0.088715 2 6 0 2.080766 1.281260 0.111229 3 6 0 0.641454 -0.670691 0.170603 4 6 0 1.753949 -1.484319 -0.062986 5 6 0 3.026171 -0.923000 -0.182959 6 1 0 4.180516 0.899188 -0.186622 7 1 0 2.201621 2.361209 0.154426 8 1 0 1.625599 -2.561682 -0.136676 9 1 0 3.885947 -1.564862 -0.353952 10 6 0 -0.729607 -1.236384 0.381130 11 1 0 -0.806865 -2.285095 0.077527 12 1 0 -1.058148 -1.157709 1.425300 13 6 0 -0.441134 1.550460 0.368040 14 1 0 -0.938139 1.436586 1.340822 15 1 0 -0.253526 2.613933 0.202219 16 6 0 0.809041 0.724004 0.246993 17 16 0 -2.138567 -0.330504 -0.491013 18 8 0 -3.188385 -0.251376 0.564888 19 8 0 -1.361691 1.146700 -0.681332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396049 0.000000 3 C 2.801648 2.425954 0.000000 4 C 2.418182 2.790266 1.397927 0.000000 5 C 1.395896 2.416423 2.423952 1.395716 0.000000 6 H 1.086424 2.154912 3.888070 3.403618 2.157056 7 H 2.157465 1.087549 3.409809 3.877598 3.402902 8 H 3.403620 3.877736 2.153790 1.087482 2.156160 9 H 2.156778 3.402276 3.406088 2.153268 1.086480 10 C 4.298230 3.782799 1.498045 2.535106 3.810811 11 H 4.852940 4.588947 2.170851 2.686774 4.076190 12 H 4.792717 4.186661 2.167971 3.198368 4.395822 13 C 3.820442 2.549196 2.478808 3.770153 4.294626 14 H 4.478104 3.263405 2.881864 4.213039 4.858530 15 H 4.073641 2.689464 3.404518 4.571210 4.838871 16 C 2.420678 1.395080 1.406802 2.421905 2.795201 17 S 5.403566 4.556671 2.877843 4.082423 5.207732 18 O 6.452818 5.506244 3.872848 5.132352 6.295321 19 O 4.642908 3.535076 2.835717 4.124539 4.877024 6 7 8 9 10 6 H 0.000000 7 H 2.483918 0.000000 8 H 4.302060 4.965018 0.000000 9 H 2.487230 4.302260 2.479926 0.000000 10 C 5.384451 4.646091 2.751642 4.685252 0.000000 11 H 5.923125 5.535797 2.457492 4.767326 1.094505 12 H 5.854291 4.962257 3.407845 5.270255 1.097461 13 C 4.700155 2.772561 4.629886 5.380533 2.801765 14 H 5.368660 3.481459 4.974123 5.928976 2.847676 15 H 4.769935 2.468582 5.516607 5.908205 3.883761 16 C 3.403756 2.151346 3.407301 3.881674 2.495706 17 S 6.444812 5.147732 4.390064 6.151195 1.888497 18 O 7.495950 6.003852 5.385550 7.253667 2.655107 19 O 5.569744 3.856256 4.792979 5.915864 2.684668 11 12 13 14 15 11 H 0.000000 12 H 1.775003 0.000000 13 C 3.863890 2.971984 0.000000 14 H 3.932437 2.598443 1.098311 0.000000 15 H 4.931756 4.045816 1.092551 1.775179 0.000000 16 C 3.419730 2.900974 1.503536 2.181026 2.168614 17 S 2.432508 2.350284 2.675309 2.814117 3.564220 18 O 3.169412 2.469749 3.291314 2.918030 4.117636 19 O 3.558219 3.136932 1.453144 2.086273 2.039966 16 17 18 19 16 C 0.000000 17 S 3.216370 0.000000 18 O 4.126965 1.491075 0.000000 19 O 2.398444 1.679848 2.616198 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 3.188788 0.465555 -0.080811 2 6 0 2.076746 1.285895 0.117575 3 6 0 0.639736 -0.667699 0.178610 4 6 0 1.753319 -1.480282 -0.053429 5 6 0 3.024930 -0.917591 -0.173451 6 1 0 4.177100 0.905969 -0.178759 7 1 0 2.196290 2.366040 0.159515 8 1 0 1.626293 -2.557888 -0.125870 9 1 0 3.885558 -1.558633 -0.343230 10 6 0 -0.730754 -1.234773 0.389141 11 1 0 -0.806607 -2.283946 0.086778 12 1 0 -1.059912 -1.155218 1.433050 13 6 0 -0.445602 1.552396 0.372796 14 1 0 -0.942959 1.439114 1.345467 15 1 0 -0.259180 2.615889 0.205771 16 6 0 0.805620 0.727286 0.253382 17 16 0 -2.140357 -0.331641 -0.484812 18 8 0 -3.190798 -0.252480 0.570467 19 8 0 -1.365149 1.146257 -0.676543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4799149 0.6710550 0.5626782 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3242443615 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\product\diels alder 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 0.000075 -0.000183 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249789345 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0066 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 -0.000007558 0.000039297 0.000038820 2 6 0.000071429 -0.000011205 -0.000002028 3 6 0.000098650 0.000184499 -0.000025473 4 6 0.000061022 0.000008017 0.000039487 5 6 -0.000022902 -0.000030700 -0.000003701 6 1 -0.000011200 -0.000002799 -0.000007028 7 1 -0.000018534 -0.000005426 -0.000004679 8 1 -0.000003037 0.000003930 -0.000001394 9 1 -0.000007952 -0.000001576 0.000002486 10 6 -0.000185213 0.000071818 0.000133712 11 1 -0.000025133 0.000059196 -0.000084515 12 1 0.000060617 -0.000048153 0.000016949 13 6 0.000206258 0.000151158 0.000270330 14 1 0.000006315 -0.000003502 -0.000044901 15 1 0.000033767 -0.000032692 0.000013634 16 6 -0.000067026 -0.000100381 -0.000072773 17 16 -0.000232653 -0.000038313 -0.000113553 18 8 0.000259115 0.000039035 -0.000070973 19 8 -0.000215964 -0.000282206 -0.000084401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282206 RMS 0.000100312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298204 RMS 0.000058365 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 2 3 4 5 6 DE= -9.40D-06 DEPred=-8.32D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 9.9282D-01 9.6401D-02 Trust test= 1.13D+00 RLast= 3.21D-02 DXMaxT set to 5.90D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00520 0.00936 0.01394 0.01658 0.01880 Eigenvalues --- 0.02073 0.02099 0.02114 0.02117 0.02127 Eigenvalues --- 0.02134 0.04046 0.06354 0.06607 0.07511 Eigenvalues --- 0.07706 0.10219 0.11294 0.11652 0.11991 Eigenvalues --- 0.14672 0.15998 0.16001 0.16009 0.16129 Eigenvalues --- 0.18637 0.21643 0.22017 0.22456 0.23432 Eigenvalues --- 0.24105 0.25080 0.31350 0.31796 0.32371 Eigenvalues --- 0.32847 0.33037 0.33198 0.34880 0.34905 Eigenvalues --- 0.34995 0.35036 0.35793 0.38422 0.40675 Eigenvalues --- 0.41538 0.44728 0.45527 0.45961 0.46818 Eigenvalues --- 0.80725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.64434019D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85454 0.38110 -0.28420 0.04856 Iteration 1 RMS(Cart)= 0.00141208 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63815 -0.00004 0.00000 -0.00006 -0.00006 2.63809 R2 2.63786 0.00001 0.00002 -0.00001 0.00001 2.63787 R3 2.05304 -0.00001 -0.00001 -0.00001 -0.00002 2.05303 R4 2.05517 -0.00001 0.00000 -0.00002 -0.00002 2.05515 R5 2.63632 0.00003 -0.00009 0.00014 0.00005 2.63637 R6 2.64170 0.00002 0.00010 0.00002 0.00012 2.64182 R7 2.83089 0.00013 -0.00016 0.00036 0.00019 2.83109 R8 2.65847 -0.00015 0.00004 -0.00026 -0.00022 2.65825 R9 2.63752 -0.00003 -0.00012 0.00005 -0.00007 2.63745 R10 2.05504 0.00000 0.00002 -0.00002 0.00000 2.05505 R11 2.05315 -0.00001 0.00001 -0.00001 0.00000 2.05315 R12 2.06831 -0.00003 0.00004 -0.00004 0.00000 2.06831 R13 2.07390 -0.00001 0.00016 -0.00010 0.00005 2.07395 R14 3.56874 -0.00002 -0.00018 0.00029 0.00011 3.56885 R15 2.07551 -0.00004 0.00004 -0.00015 -0.00011 2.07539 R16 2.06462 -0.00003 0.00003 -0.00009 -0.00006 2.06456 R17 2.84127 -0.00006 0.00006 -0.00034 -0.00027 2.84100 R18 2.74604 0.00030 0.00004 0.00092 0.00097 2.74701 R19 2.81772 -0.00023 -0.00034 -0.00021 -0.00054 2.81718 R20 3.17445 -0.00011 0.00006 -0.00054 -0.00047 3.17398 A1 2.09229 -0.00002 0.00000 -0.00013 -0.00013 2.09216 A2 2.09351 0.00001 -0.00002 0.00006 0.00005 2.09356 A3 2.09726 0.00001 0.00001 0.00007 0.00008 2.09734 A4 2.09617 0.00002 -0.00001 0.00004 0.00004 2.09621 A5 2.09941 0.00000 0.00001 0.00007 0.00008 2.09949 A6 2.08758 -0.00002 0.00000 -0.00012 -0.00012 2.08746 A7 2.13182 0.00000 -0.00014 -0.00009 -0.00024 2.13159 A8 2.08436 0.00000 -0.00012 -0.00013 -0.00025 2.08411 A9 2.06663 0.00000 0.00028 0.00020 0.00049 2.06712 A10 2.10098 0.00001 0.00009 0.00011 0.00021 2.10119 A11 2.08749 -0.00001 0.00002 -0.00012 -0.00010 2.08739 A12 2.09461 0.00000 -0.00012 0.00001 -0.00011 2.09451 A13 2.09522 -0.00001 -0.00004 0.00001 -0.00003 2.09519 A14 2.09672 0.00001 0.00006 0.00000 0.00006 2.09679 A15 2.09123 0.00000 -0.00002 -0.00001 -0.00003 2.09120 A16 1.96865 0.00001 -0.00010 -0.00032 -0.00042 1.96823 A17 1.96127 -0.00006 -0.00006 0.00010 0.00006 1.96133 A18 2.02283 0.00007 -0.00012 0.00050 0.00038 2.02321 A19 1.88754 0.00002 -0.00070 0.00048 -0.00022 1.88733 A20 1.85339 -0.00011 -0.00011 -0.00063 -0.00074 1.85264 A21 1.75347 0.00007 0.00113 -0.00011 0.00102 1.75449 A22 1.88920 0.00001 -0.00007 0.00023 0.00017 1.88937 A23 1.97206 0.00001 0.00023 0.00011 0.00034 1.97239 A24 1.90089 -0.00005 -0.00038 0.00001 -0.00037 1.90051 A25 1.96064 -0.00004 0.00018 -0.00027 -0.00010 1.96054 A26 1.84381 0.00006 0.00010 0.00014 0.00023 1.84404 A27 1.89218 0.00001 -0.00008 -0.00023 -0.00028 1.89190 A28 2.09360 0.00002 0.00005 0.00008 0.00013 2.09373 A29 2.14866 0.00002 -0.00021 0.00009 -0.00014 2.14853 A30 2.03786 -0.00003 0.00012 -0.00012 0.00002 2.03788 A31 1.79641 -0.00013 0.00013 -0.00058 -0.00044 1.79598 A32 1.70026 -0.00009 0.00006 -0.00033 -0.00025 1.70001 A33 1.93818 -0.00004 -0.00084 -0.00020 -0.00105 1.93712 A34 2.04372 0.00008 0.00048 -0.00052 -0.00001 2.04371 D1 -3.10855 -0.00001 0.00009 -0.00025 -0.00016 -3.10871 D2 0.02489 0.00001 0.00058 -0.00052 0.00006 0.02495 D3 0.01580 -0.00001 -0.00035 0.00005 -0.00030 0.01550 D4 -3.13395 0.00000 0.00014 -0.00022 -0.00007 -3.13402 D5 -0.01211 0.00000 -0.00037 0.00037 0.00000 -0.01211 D6 3.12501 0.00000 -0.00047 0.00046 0.00000 3.12500 D7 -3.13642 0.00001 0.00007 0.00007 0.00014 -3.13628 D8 0.00069 0.00000 -0.00003 0.00016 0.00014 0.00083 D9 -0.00984 -0.00002 -0.00039 0.00020 -0.00018 -0.01003 D10 -3.06464 -0.00004 0.00006 -0.00044 -0.00039 -3.06503 D11 3.12363 -0.00001 0.00010 -0.00006 0.00004 3.12368 D12 0.06883 -0.00003 0.00055 -0.00071 -0.00016 0.06867 D13 -3.08142 -0.00001 -0.00030 0.00040 0.00010 -3.08132 D14 0.04464 0.00000 -0.00049 0.00050 0.00002 0.04466 D15 0.03065 -0.00001 0.00023 -0.00041 -0.00018 0.03048 D16 -3.12647 -0.00001 0.00005 -0.00030 -0.00026 -3.12673 D17 -0.26173 -0.00003 0.00009 -0.00289 -0.00280 -0.26454 D18 1.87755 -0.00004 -0.00094 -0.00242 -0.00336 1.87419 D19 -2.40333 0.00006 0.00042 -0.00216 -0.00173 -2.40507 D20 2.90909 -0.00002 -0.00043 -0.00209 -0.00252 2.90657 D21 -1.23481 -0.00003 -0.00146 -0.00162 -0.00308 -1.23789 D22 0.76749 0.00006 -0.00010 -0.00136 -0.00145 0.76604 D23 -0.01784 0.00002 -0.00002 0.00026 0.00024 -0.01760 D24 3.04235 0.00004 -0.00045 0.00088 0.00042 3.04277 D25 3.09534 0.00002 0.00048 -0.00052 -0.00004 3.09530 D26 -0.12766 0.00004 0.00005 0.00009 0.00014 -0.12752 D27 -0.01579 0.00000 -0.00004 0.00009 0.00005 -0.01573 D28 3.13027 0.00000 0.00006 0.00000 0.00006 3.13033 D29 3.14140 -0.00001 0.00014 -0.00001 0.00013 3.14154 D30 0.00428 0.00000 0.00024 -0.00010 0.00014 0.00442 D31 -2.36622 0.00007 0.00066 0.00301 0.00367 -2.36255 D32 -0.38227 -0.00004 -0.00018 0.00256 0.00238 -0.37989 D33 1.71575 0.00009 0.00096 0.00359 0.00456 1.72031 D34 -2.58348 -0.00001 0.00013 0.00313 0.00326 -2.58022 D35 -0.24860 0.00007 0.00133 0.00331 0.00463 -0.24396 D36 1.73536 -0.00003 0.00049 0.00286 0.00334 1.73870 D37 -2.00840 0.00002 -0.00033 0.00070 0.00037 -2.00802 D38 1.21741 0.00000 0.00010 0.00007 0.00017 1.21758 D39 0.13519 0.00001 -0.00011 0.00089 0.00077 0.13596 D40 -2.92219 -0.00001 0.00033 0.00025 0.00057 -2.92162 D41 2.16608 0.00007 0.00006 0.00077 0.00082 2.16690 D42 -0.89130 0.00005 0.00049 0.00014 0.00062 -0.89068 D43 -0.86162 0.00001 -0.00081 0.00181 0.00099 -0.86063 D44 -2.88756 -0.00001 -0.00060 0.00146 0.00086 -2.88669 D45 1.29060 0.00000 -0.00082 0.00181 0.00100 1.29160 D46 -0.59384 0.00007 0.00048 -0.00248 -0.00202 -0.59586 D47 1.27310 -0.00013 0.00044 -0.00332 -0.00288 1.27022 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006797 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-1.326465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.191739 0.459970 -0.088251 2 6 0 2.080637 1.281289 0.111117 3 6 0 0.641148 -0.670553 0.170238 4 6 0 1.753918 -1.484095 -0.062726 5 6 0 3.026183 -0.922882 -0.182313 6 1 0 4.180513 0.899370 -0.185975 7 1 0 2.201342 2.361245 0.154342 8 1 0 1.625668 -2.561490 -0.136160 9 1 0 3.885965 -1.564849 -0.352865 10 6 0 -0.729855 -1.236791 0.380400 11 1 0 -0.806866 -2.284791 0.074289 12 1 0 -1.057521 -1.161082 1.425093 13 6 0 -0.441105 1.550549 0.367443 14 1 0 -0.938353 1.437164 1.340092 15 1 0 -0.253353 2.613867 0.201004 16 6 0 0.808858 0.724011 0.246563 17 16 0 -2.139722 -0.330412 -0.489885 18 8 0 -3.186453 -0.248807 0.568485 19 8 0 -1.362012 1.145839 -0.681966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396016 0.000000 3 C 2.801859 2.425967 0.000000 4 C 2.418133 2.790039 1.397991 0.000000 5 C 1.395899 2.416305 2.424119 1.395679 0.000000 6 H 1.086414 2.154902 3.888271 3.403595 2.157103 7 H 2.157449 1.087540 3.409730 3.877363 3.402821 8 H 3.403542 3.877512 2.153788 1.087484 2.156063 9 H 2.156817 3.402204 3.406206 2.153213 1.086478 10 C 4.298550 3.783135 1.498146 2.535084 3.810906 11 H 4.852729 4.588678 2.170649 2.686541 4.075894 12 H 4.793144 4.188048 2.168123 3.197207 4.395126 13 C 3.820285 2.548998 2.478600 3.769912 4.294436 14 H 4.478028 3.263278 2.881988 4.213072 4.858506 15 H 4.073278 2.689117 3.404188 4.570775 4.838479 16 C 2.420731 1.395108 1.406685 2.421679 2.795124 17 S 5.404673 4.557436 2.878315 4.083367 5.208858 18 O 6.450969 5.503873 3.871305 5.131436 6.294039 19 O 4.643228 3.535415 2.835169 4.124201 4.877040 6 7 8 9 10 6 H 0.000000 7 H 2.483950 0.000000 8 H 4.302007 4.964788 0.000000 9 H 2.487365 4.302258 2.479757 0.000000 10 C 5.384763 4.646383 2.751391 4.685199 0.000000 11 H 5.922885 5.535466 2.457250 4.766911 1.094504 12 H 5.854741 4.964049 3.405607 5.268986 1.097489 13 C 4.699964 2.772214 4.629691 5.380342 2.802286 14 H 5.368509 3.481036 4.974210 5.928931 2.848598 15 H 4.769530 2.468101 5.516224 5.907824 3.884173 16 C 3.403805 2.151290 3.407077 3.881595 2.496056 17 S 6.445936 5.148290 4.391013 6.152358 1.888556 18 O 7.493978 6.001018 5.385308 7.252582 2.654499 19 O 5.570129 3.856698 4.792539 5.915860 2.684245 11 12 13 14 15 11 H 0.000000 12 H 1.774887 0.000000 13 C 3.863878 2.975152 0.000000 14 H 3.933509 2.602365 1.098252 0.000000 15 H 4.931459 4.049113 1.092520 1.775212 0.000000 16 C 3.419523 2.902737 1.503391 2.181087 2.168392 17 S 2.431953 2.351236 2.675504 2.813614 3.564337 18 O 3.170473 2.469489 3.288622 2.914074 4.114975 19 O 3.556590 3.139156 1.453657 2.086403 2.040556 16 17 18 19 16 C 0.000000 17 S 3.216876 0.000000 18 O 4.124624 1.490789 0.000000 19 O 2.398496 1.679597 2.614814 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 3.188855 0.466057 -0.080045 2 6 0 2.076501 1.286077 0.117682 3 6 0 0.639623 -0.667656 0.177883 4 6 0 1.753659 -1.479932 -0.053446 5 6 0 3.025243 -0.917118 -0.172750 6 1 0 4.177098 0.906696 -0.177552 7 1 0 2.195709 2.366241 0.159842 8 1 0 1.626923 -2.557578 -0.125823 9 1 0 3.886013 -1.558097 -0.342025 10 6 0 -0.730754 -1.235533 0.387699 11 1 0 -0.806130 -2.283962 0.082650 12 1 0 -1.059246 -1.159160 1.432085 13 6 0 -0.445782 1.552181 0.371979 14 1 0 -0.943549 1.439154 1.344403 15 1 0 -0.259359 2.615576 0.204539 16 6 0 0.805387 0.727215 0.252841 17 16 0 -2.141248 -0.331996 -0.484523 18 8 0 -3.188822 -0.250689 0.573035 19 8 0 -1.365411 1.145106 -0.677636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4801410 0.6710711 0.5627297 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3457064642 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\product\diels alder 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000039 -0.000035 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.249790647 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0066 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 -0.000025440 0.000036820 0.000023173 2 6 0.000068018 -0.000003755 0.000015841 3 6 0.000160826 0.000093368 -0.000029599 4 6 0.000014304 -0.000026983 0.000037239 5 6 -0.000017599 -0.000025790 -0.000000871 6 1 -0.000004708 -0.000001981 -0.000002109 7 1 -0.000013523 0.000002223 -0.000010253 8 1 -0.000003667 0.000002363 -0.000009896 9 1 -0.000004578 -0.000000402 0.000004051 10 6 -0.000137413 -0.000069467 0.000025152 11 1 0.000023412 0.000017226 -0.000049409 12 1 0.000013257 0.000028498 -0.000043313 13 6 0.000030898 0.000048569 0.000102513 14 1 0.000006612 -0.000014495 -0.000024906 15 1 -0.000010417 -0.000020314 -0.000015046 16 6 -0.000073669 -0.000066932 -0.000051298 17 16 0.000124031 0.000125330 0.000076434 18 8 -0.000091640 -0.000026306 0.000049555 19 8 -0.000058703 -0.000097973 -0.000097256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160826 RMS 0.000055586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098225 RMS 0.000026245 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 2 3 4 5 6 7 DE= -1.30D-06 DEPred=-1.33D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 9.9282D-01 3.6406D-02 Trust test= 9.82D-01 RLast= 1.21D-02 DXMaxT set to 5.90D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00390 0.00848 0.01376 0.01654 0.01898 Eigenvalues --- 0.02077 0.02100 0.02116 0.02120 0.02132 Eigenvalues --- 0.02137 0.04123 0.06420 0.06818 0.07626 Eigenvalues --- 0.08406 0.10267 0.11262 0.11656 0.13282 Eigenvalues --- 0.15923 0.15998 0.15999 0.16027 0.16710 Eigenvalues --- 0.18749 0.21975 0.22061 0.22558 0.23719 Eigenvalues --- 0.24926 0.25721 0.31346 0.32281 0.32571 Eigenvalues --- 0.32834 0.33063 0.33632 0.34387 0.34891 Eigenvalues --- 0.34917 0.35002 0.35063 0.38127 0.40308 Eigenvalues --- 0.41595 0.44389 0.45419 0.45943 0.46934 Eigenvalues --- 0.85400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65057268D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32871 -0.15189 -0.34047 0.17988 -0.01623 Iteration 1 RMS(Cart)= 0.00166036 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63809 -0.00003 -0.00004 -0.00005 -0.00009 2.63800 R2 2.63787 0.00003 0.00000 0.00005 0.00005 2.63792 R3 2.05303 0.00000 -0.00001 -0.00001 -0.00002 2.05301 R4 2.05515 0.00000 -0.00001 0.00001 -0.00001 2.05515 R5 2.63637 0.00003 0.00008 0.00000 0.00008 2.63645 R6 2.64182 -0.00001 0.00003 0.00003 0.00007 2.64189 R7 2.83109 0.00009 0.00020 0.00019 0.00039 2.83147 R8 2.65825 -0.00006 -0.00017 0.00004 -0.00013 2.65812 R9 2.63745 -0.00002 0.00001 -0.00010 -0.00009 2.63736 R10 2.05505 0.00000 0.00000 0.00000 0.00000 2.05504 R11 2.05315 0.00000 -0.00001 0.00000 -0.00001 2.05314 R12 2.06831 0.00000 0.00002 -0.00003 0.00000 2.06831 R13 2.07395 -0.00004 -0.00006 -0.00004 -0.00010 2.07385 R14 3.56885 -0.00004 -0.00002 0.00000 -0.00002 3.56884 R15 2.07539 -0.00002 -0.00008 -0.00004 -0.00012 2.07528 R16 2.06456 -0.00002 -0.00007 0.00001 -0.00007 2.06450 R17 2.84100 0.00002 -0.00015 0.00008 -0.00007 2.84093 R18 2.74701 0.00005 0.00045 0.00010 0.00055 2.74756 R19 2.81718 0.00010 -0.00022 0.00010 -0.00012 2.81706 R20 3.17398 -0.00008 -0.00029 -0.00027 -0.00056 3.17342 A1 2.09216 0.00001 -0.00010 0.00008 -0.00002 2.09213 A2 2.09356 0.00000 0.00004 -0.00003 0.00001 2.09356 A3 2.09734 0.00000 0.00006 -0.00005 0.00001 2.09735 A4 2.09621 0.00002 0.00001 0.00008 0.00009 2.09629 A5 2.09949 -0.00001 0.00007 -0.00002 0.00004 2.09953 A6 2.08746 -0.00001 -0.00008 -0.00005 -0.00013 2.08733 A7 2.13159 0.00000 -0.00007 -0.00027 -0.00034 2.13125 A8 2.08411 0.00005 -0.00012 0.00012 -0.00001 2.08410 A9 2.06712 -0.00005 0.00018 0.00015 0.00033 2.06745 A10 2.10119 -0.00002 0.00011 -0.00007 0.00004 2.10123 A11 2.08739 0.00001 -0.00010 0.00007 -0.00002 2.08737 A12 2.09451 0.00001 -0.00001 0.00000 -0.00002 2.09449 A13 2.09519 0.00000 0.00000 -0.00002 -0.00003 2.09517 A14 2.09679 0.00001 0.00001 0.00004 0.00005 2.09684 A15 2.09120 0.00000 -0.00001 -0.00002 -0.00003 2.09117 A16 1.96823 -0.00002 -0.00023 -0.00015 -0.00038 1.96785 A17 1.96133 -0.00002 0.00009 -0.00027 -0.00018 1.96115 A18 2.02321 0.00004 0.00022 0.00028 0.00049 2.02370 A19 1.88733 0.00003 0.00010 0.00016 0.00026 1.88758 A20 1.85264 0.00000 -0.00029 0.00009 -0.00019 1.85245 A21 1.75449 -0.00004 0.00014 -0.00008 0.00006 1.75455 A22 1.88937 0.00001 0.00010 0.00014 0.00025 1.88962 A23 1.97239 0.00000 0.00010 0.00004 0.00014 1.97254 A24 1.90051 -0.00002 0.00003 -0.00045 -0.00043 1.90009 A25 1.96054 0.00000 -0.00022 0.00033 0.00011 1.96065 A26 1.84404 -0.00001 -0.00006 0.00005 -0.00001 1.84404 A27 1.89190 0.00003 0.00004 -0.00014 -0.00010 1.89179 A28 2.09373 -0.00002 0.00006 -0.00010 -0.00003 2.09370 A29 2.14853 0.00000 -0.00003 -0.00018 -0.00021 2.14832 A30 2.03788 0.00002 0.00000 0.00030 0.00030 2.03817 A31 1.79598 0.00002 0.00025 0.00003 0.00027 1.79625 A32 1.70001 0.00002 0.00004 0.00017 0.00020 1.70022 A33 1.93712 0.00005 0.00008 0.00009 0.00017 1.93729 A34 2.04371 -0.00004 -0.00023 -0.00033 -0.00056 2.04314 D1 -3.10871 0.00000 -0.00028 0.00036 0.00008 -3.10863 D2 0.02495 0.00000 -0.00047 0.00071 0.00024 0.02519 D3 0.01550 0.00000 0.00000 -0.00016 -0.00016 0.01534 D4 -3.13402 0.00000 -0.00019 0.00019 0.00000 -3.13403 D5 -0.01211 0.00000 0.00031 -0.00042 -0.00011 -0.01221 D6 3.12500 0.00000 0.00032 -0.00037 -0.00005 3.12495 D7 -3.13628 0.00000 0.00003 0.00011 0.00013 -3.13614 D8 0.00083 0.00000 0.00004 0.00015 0.00019 0.00102 D9 -0.01003 0.00000 0.00024 -0.00047 -0.00023 -0.01026 D10 -3.06503 -0.00002 -0.00025 -0.00080 -0.00105 -3.06608 D11 3.12368 0.00000 0.00005 -0.00012 -0.00007 3.12361 D12 0.06867 -0.00001 -0.00044 -0.00045 -0.00090 0.06778 D13 -3.08132 0.00001 0.00010 0.00056 0.00066 -3.08066 D14 0.04466 0.00001 0.00020 0.00042 0.00062 0.04527 D15 0.03048 0.00000 -0.00031 0.00035 0.00004 0.03052 D16 -3.12673 0.00000 -0.00021 0.00021 -0.00001 -3.12673 D17 -0.26454 -0.00002 -0.00172 -0.00156 -0.00328 -0.26781 D18 1.87419 -0.00001 -0.00169 -0.00168 -0.00337 1.87082 D19 -2.40507 -0.00004 -0.00130 -0.00178 -0.00309 -2.40816 D20 2.90657 -0.00002 -0.00131 -0.00135 -0.00266 2.90391 D21 -1.23789 0.00000 -0.00128 -0.00147 -0.00275 -1.24064 D22 0.76604 -0.00003 -0.00089 -0.00157 -0.00247 0.76357 D23 -0.01760 0.00000 0.00015 -0.00006 0.00009 -0.01751 D24 3.04277 0.00001 0.00061 0.00023 0.00084 3.04361 D25 3.09530 0.00000 -0.00024 -0.00027 -0.00052 3.09478 D26 -0.12752 0.00000 0.00021 0.00002 0.00023 -0.12728 D27 -0.01573 0.00000 0.00008 -0.00011 -0.00003 -0.01576 D28 3.13033 0.00000 0.00007 -0.00016 -0.00009 3.13025 D29 3.14154 0.00000 -0.00002 0.00003 0.00001 3.14155 D30 0.00442 0.00000 -0.00003 -0.00001 -0.00004 0.00437 D31 -2.36255 -0.00001 0.00108 0.00211 0.00319 -2.35936 D32 -0.37989 0.00005 0.00123 0.00226 0.00350 -0.37639 D33 1.72031 -0.00001 0.00147 0.00203 0.00350 1.72381 D34 -2.58022 0.00005 0.00162 0.00219 0.00381 -2.57641 D35 -0.24396 -0.00004 0.00139 0.00187 0.00326 -0.24070 D36 1.73870 0.00002 0.00154 0.00202 0.00357 1.74226 D37 -2.00802 0.00001 0.00072 0.00020 0.00092 -2.00710 D38 1.21758 0.00000 0.00024 -0.00011 0.00013 1.21771 D39 0.13596 0.00002 0.00077 0.00067 0.00144 0.13741 D40 -2.92162 0.00001 0.00029 0.00037 0.00066 -2.92096 D41 2.16690 0.00002 0.00060 0.00084 0.00144 2.16834 D42 -0.89068 0.00001 0.00011 0.00053 0.00065 -0.89003 D43 -0.86063 0.00001 0.00029 0.00102 0.00131 -0.85932 D44 -2.88669 0.00002 0.00019 0.00105 0.00123 -2.88546 D45 1.29160 0.00001 0.00045 0.00070 0.00116 1.29275 D46 -0.59586 -0.00002 -0.00089 -0.00193 -0.00281 -0.59867 D47 1.27022 0.00002 -0.00058 -0.00180 -0.00238 1.26784 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008911 0.001800 NO RMS Displacement 0.001660 0.001200 NO Predicted change in Energy=-4.152302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.191786 0.460025 -0.087385 2 6 0 2.080506 1.281293 0.110856 3 6 0 0.641024 -0.670518 0.169305 4 6 0 1.754039 -1.484058 -0.062708 5 6 0 3.026349 -0.922872 -0.181378 6 1 0 4.180592 0.899459 -0.184516 7 1 0 2.201018 2.361272 0.153963 8 1 0 1.625877 -2.561468 -0.136071 9 1 0 3.886257 -1.564881 -0.351107 10 6 0 -0.729977 -1.237375 0.379269 11 1 0 -0.806814 -2.284629 0.070578 12 1 0 -1.056547 -1.164195 1.424429 13 6 0 -0.441141 1.550779 0.366497 14 1 0 -0.938326 1.437768 1.339153 15 1 0 -0.253425 2.613956 0.199347 16 6 0 0.808608 0.723997 0.245545 17 16 0 -2.141154 -0.329734 -0.487549 18 8 0 -3.185266 -0.246663 0.573200 19 8 0 -1.362677 1.145398 -0.682504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395967 0.000000 3 C 2.801857 2.425921 0.000000 4 C 2.418095 2.789959 1.398027 0.000000 5 C 1.395925 2.416270 2.424135 1.395631 0.000000 6 H 1.086404 2.154855 3.888259 3.403550 2.157122 7 H 2.157455 1.087537 3.409629 3.877280 3.402826 8 H 3.403507 3.877431 2.153805 1.087482 2.156008 9 H 2.156869 3.402183 3.406207 2.153151 1.086474 10 C 4.298739 3.783457 1.498351 2.535060 3.810934 11 H 4.852513 4.588469 2.170562 2.686382 4.075660 12 H 4.792913 4.188913 2.168134 3.195823 4.393961 13 C 3.820198 2.548859 2.478735 3.770049 4.294485 14 H 4.477591 3.262904 2.882319 4.213206 4.858320 15 H 4.073220 2.689063 3.404220 4.570811 4.838494 16 C 2.420756 1.395150 1.406616 2.421646 2.795141 17 S 5.405933 4.558060 2.878907 4.084787 5.210436 18 O 6.450006 5.502433 3.870825 5.131497 6.293712 19 O 4.644033 3.536015 2.835127 4.124573 4.877747 6 7 8 9 10 6 H 0.000000 7 H 2.483984 0.000000 8 H 4.301968 4.964703 0.000000 9 H 2.487440 4.302303 2.479666 0.000000 10 C 5.384941 4.646692 2.751153 4.685117 0.000000 11 H 5.922644 5.535197 2.457098 4.766631 1.094503 12 H 5.854485 4.965353 3.403371 5.267295 1.097435 13 C 4.699813 2.771836 4.629872 5.380397 2.803104 14 H 5.367929 3.480375 4.974465 5.928699 2.849767 15 H 4.769419 2.467833 5.516275 5.907846 3.884871 16 C 3.403823 2.151247 3.407027 3.881608 2.496418 17 S 6.447264 5.148544 4.392573 6.154177 1.888547 18 O 7.492903 5.999095 5.385953 7.252481 2.654725 19 O 5.571024 3.857195 4.792796 5.916650 2.684264 11 12 13 14 15 11 H 0.000000 12 H 1.775008 0.000000 13 C 3.864149 2.978092 0.000000 14 H 3.934821 2.606043 1.098191 0.000000 15 H 4.931426 4.052191 1.092484 1.775292 0.000000 16 C 3.419362 2.904108 1.503353 2.181106 2.168408 17 S 2.431787 2.351246 2.675027 2.812063 3.563798 18 O 3.172219 2.469393 3.286906 2.910796 4.113222 19 O 3.555447 3.141194 1.453949 2.086300 2.040775 16 17 18 19 16 C 0.000000 17 S 3.216967 0.000000 18 O 4.123175 1.490725 0.000000 19 O 2.398611 1.679299 2.614662 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 3.189029 0.466734 -0.078501 2 6 0 2.076215 1.286344 0.117992 3 6 0 0.639835 -0.667754 0.176355 4 6 0 1.754407 -1.479657 -0.053913 5 6 0 3.025929 -0.916496 -0.171666 6 1 0 4.177222 0.907700 -0.174922 7 1 0 2.194933 2.366548 0.160443 8 1 0 1.628066 -2.557325 -0.126631 9 1 0 3.887052 -1.557233 -0.340037 10 6 0 -0.730463 -1.236679 0.385303 11 1 0 -0.805284 -2.284279 0.077290 12 1 0 -1.058240 -1.163275 1.430071 13 6 0 -0.446130 1.551929 0.370817 14 1 0 -0.944143 1.438814 1.343036 15 1 0 -0.259962 2.615288 0.203094 16 6 0 0.805082 0.727086 0.251762 17 16 0 -2.142206 -0.331951 -0.483637 18 8 0 -3.187555 -0.249807 0.575967 19 8 0 -1.365916 1.144299 -0.678848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4804403 0.6709855 0.5626708 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3411507209 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\product\diels alder 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000036 -0.000069 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.249791314 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0066 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 -0.000015180 0.000020127 -0.000011112 2 6 0.000034337 0.000002187 0.000026014 3 6 0.000082710 0.000044750 -0.000016731 4 6 -0.000022378 -0.000026728 0.000027522 5 6 -0.000001814 -0.000006088 0.000004064 6 1 0.000003110 -0.000000124 0.000002401 7 1 -0.000002005 0.000003286 -0.000006909 8 1 -0.000005017 0.000001433 -0.000009342 9 1 0.000000649 0.000002765 0.000003080 10 6 -0.000073199 -0.000039651 0.000003171 11 1 0.000018073 0.000002613 -0.000020074 12 1 0.000007353 0.000017379 -0.000012826 13 6 -0.000052665 -0.000017252 -0.000027318 14 1 0.000013533 -0.000002917 0.000010499 15 1 -0.000006160 -0.000006195 -0.000008802 16 6 -0.000042342 -0.000030137 -0.000016350 17 16 0.000146306 0.000045631 -0.000075981 18 8 -0.000116818 -0.000008803 0.000127444 19 8 0.000031504 -0.000002275 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146306 RMS 0.000039658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172161 RMS 0.000021182 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 2 3 4 5 6 7 8 DE= -6.67D-07 DEPred=-4.15D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.25D-02 DXMaxT set to 5.90D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00261 0.00791 0.01392 0.01652 0.01863 Eigenvalues --- 0.02067 0.02091 0.02106 0.02117 0.02128 Eigenvalues --- 0.02165 0.04137 0.06347 0.06758 0.07710 Eigenvalues --- 0.08144 0.10238 0.11306 0.11748 0.13008 Eigenvalues --- 0.15985 0.15998 0.16007 0.16069 0.17336 Eigenvalues --- 0.18934 0.21503 0.22015 0.22597 0.23668 Eigenvalues --- 0.24978 0.25092 0.31406 0.32397 0.32589 Eigenvalues --- 0.32937 0.33053 0.33224 0.34872 0.34909 Eigenvalues --- 0.34986 0.35038 0.35455 0.39482 0.40283 Eigenvalues --- 0.41617 0.44663 0.45447 0.46006 0.46910 Eigenvalues --- 0.88920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.83725424D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69806 -0.73482 -0.03377 0.08555 -0.01502 Iteration 1 RMS(Cart)= 0.00139236 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 -0.00001 -0.00006 -0.00001 -0.00007 2.63792 R2 2.63792 0.00002 0.00004 0.00001 0.00005 2.63796 R3 2.05301 0.00000 -0.00001 0.00002 0.00001 2.05301 R4 2.05515 0.00000 0.00000 0.00001 0.00001 2.05515 R5 2.63645 0.00002 0.00005 0.00004 0.00010 2.63655 R6 2.64189 -0.00002 0.00002 -0.00003 -0.00002 2.64187 R7 2.83147 0.00003 0.00031 0.00000 0.00030 2.83177 R8 2.65812 -0.00003 -0.00009 -0.00002 -0.00011 2.65801 R9 2.63736 0.00001 -0.00006 0.00005 -0.00001 2.63735 R10 2.05504 0.00000 -0.00001 0.00000 0.00000 2.05504 R11 2.05314 0.00000 -0.00001 0.00000 -0.00001 2.05313 R12 2.06831 0.00000 -0.00003 0.00003 0.00000 2.06831 R13 2.07385 -0.00001 -0.00008 0.00002 -0.00006 2.07379 R14 3.56884 -0.00003 -0.00013 0.00002 -0.00011 3.56873 R15 2.07528 0.00000 -0.00007 0.00004 -0.00002 2.07526 R16 2.06450 -0.00001 -0.00003 -0.00002 -0.00005 2.06445 R17 2.84093 0.00001 0.00000 -0.00004 -0.00005 2.84088 R18 2.74756 -0.00005 0.00018 -0.00011 0.00007 2.74763 R19 2.81706 0.00017 0.00006 0.00014 0.00020 2.81726 R20 3.17342 -0.00003 -0.00028 -0.00009 -0.00036 3.17305 A1 2.09213 0.00000 0.00002 -0.00002 0.00000 2.09213 A2 2.09356 0.00000 -0.00001 0.00003 0.00002 2.09358 A3 2.09735 0.00000 -0.00002 0.00001 -0.00002 2.09734 A4 2.09629 0.00001 0.00008 -0.00004 0.00004 2.09633 A5 2.09953 -0.00001 0.00000 0.00001 0.00001 2.09954 A6 2.08733 0.00000 -0.00007 0.00003 -0.00005 2.08729 A7 2.13125 -0.00001 -0.00021 -0.00014 -0.00034 2.13091 A8 2.08410 0.00003 0.00008 0.00000 0.00008 2.08418 A9 2.06745 -0.00002 0.00011 0.00013 0.00024 2.06769 A10 2.10123 -0.00002 -0.00004 0.00000 -0.00005 2.10118 A11 2.08737 0.00001 0.00002 -0.00003 -0.00001 2.08735 A12 2.09449 0.00001 0.00003 0.00004 0.00006 2.09455 A13 2.09517 0.00000 -0.00001 0.00002 0.00001 2.09517 A14 2.09684 0.00000 0.00003 -0.00005 -0.00002 2.09682 A15 2.09117 0.00000 -0.00001 0.00003 0.00001 2.09119 A16 1.96785 -0.00001 -0.00022 -0.00009 -0.00031 1.96754 A17 1.96115 -0.00001 -0.00020 -0.00007 -0.00027 1.96088 A18 2.02370 0.00001 0.00039 0.00002 0.00041 2.02411 A19 1.88758 0.00002 0.00029 -0.00002 0.00028 1.88786 A20 1.85245 0.00002 -0.00012 0.00014 0.00002 1.85247 A21 1.75455 -0.00002 -0.00012 0.00004 -0.00007 1.75447 A22 1.88962 0.00001 0.00014 -0.00004 0.00011 1.88972 A23 1.97254 -0.00002 -0.00003 -0.00003 -0.00006 1.97247 A24 1.90009 0.00001 -0.00021 0.00022 0.00000 1.90009 A25 1.96065 0.00000 0.00006 -0.00007 -0.00001 1.96065 A26 1.84404 -0.00002 0.00000 -0.00008 -0.00008 1.84396 A27 1.89179 0.00002 0.00003 0.00001 0.00004 1.89183 A28 2.09370 -0.00001 -0.00006 0.00001 -0.00004 2.09365 A29 2.14832 0.00000 -0.00011 -0.00003 -0.00014 2.14818 A30 2.03817 0.00001 0.00022 0.00001 0.00023 2.03841 A31 1.79625 -0.00002 -0.00003 -0.00010 -0.00013 1.79612 A32 1.70022 0.00002 0.00007 0.00009 0.00016 1.70038 A33 1.93729 0.00002 0.00018 -0.00009 0.00009 1.93739 A34 2.04314 -0.00002 -0.00020 -0.00023 -0.00043 2.04271 D1 -3.10863 0.00000 0.00016 -0.00016 -0.00001 -3.10864 D2 0.02519 0.00000 0.00026 -0.00053 -0.00027 0.02492 D3 0.01534 0.00000 -0.00007 0.00028 0.00021 0.01555 D4 -3.13403 0.00000 0.00004 -0.00008 -0.00005 -3.13407 D5 -0.01221 0.00000 -0.00013 0.00037 0.00024 -0.01197 D6 3.12495 0.00000 -0.00007 0.00029 0.00022 3.12517 D7 -3.13614 0.00000 0.00009 -0.00007 0.00002 -3.13612 D8 0.00102 0.00000 0.00016 -0.00016 0.00000 0.00102 D9 -0.01026 0.00000 -0.00021 0.00031 0.00010 -0.01016 D10 -3.06608 0.00000 -0.00090 0.00036 -0.00054 -3.06662 D11 3.12361 0.00000 -0.00011 -0.00005 -0.00016 3.12345 D12 0.06778 -0.00001 -0.00079 -0.00001 -0.00080 0.06698 D13 -3.08066 0.00000 0.00062 -0.00010 0.00052 -3.08014 D14 0.04527 0.00001 0.00059 0.00014 0.00073 0.04600 D15 0.03052 0.00000 0.00009 -0.00021 -0.00012 0.03040 D16 -3.12673 0.00000 0.00005 0.00004 0.00009 -3.12665 D17 -0.26781 -0.00001 -0.00201 -0.00052 -0.00253 -0.27035 D18 1.87082 0.00000 -0.00194 -0.00067 -0.00261 1.86821 D19 -2.40816 -0.00003 -0.00197 -0.00066 -0.00262 -2.41078 D20 2.90391 -0.00001 -0.00148 -0.00042 -0.00189 2.90202 D21 -1.24064 0.00000 -0.00141 -0.00056 -0.00197 -1.24261 D22 0.76357 -0.00002 -0.00144 -0.00055 -0.00199 0.76159 D23 -0.01751 0.00000 0.00004 0.00006 0.00009 -0.01741 D24 3.04361 0.00000 0.00066 0.00001 0.00068 3.04429 D25 3.09478 0.00000 -0.00048 -0.00005 -0.00053 3.09425 D26 -0.12728 0.00000 0.00014 -0.00009 0.00005 -0.12724 D27 -0.01576 0.00000 -0.00004 -0.00001 -0.00004 -0.01581 D28 3.13025 0.00000 -0.00010 0.00008 -0.00002 3.13022 D29 3.14155 0.00000 0.00000 -0.00025 -0.00025 3.14130 D30 0.00437 0.00000 -0.00007 -0.00016 -0.00023 0.00414 D31 -2.35936 0.00000 0.00171 0.00099 0.00270 -2.35666 D32 -0.37639 0.00002 0.00192 0.00090 0.00282 -0.37357 D33 1.72381 0.00000 0.00182 0.00098 0.00281 1.72661 D34 -2.57641 0.00002 0.00203 0.00089 0.00293 -2.57348 D35 -0.24070 -0.00002 0.00159 0.00094 0.00253 -0.23818 D36 1.74226 0.00000 0.00180 0.00085 0.00265 1.74491 D37 -2.00710 0.00001 0.00090 0.00035 0.00125 -2.00585 D38 1.21771 0.00001 0.00024 0.00040 0.00064 1.21835 D39 0.13741 0.00000 0.00111 0.00022 0.00133 0.13874 D40 -2.92096 0.00000 0.00046 0.00027 0.00072 -2.92024 D41 2.16834 0.00000 0.00116 0.00009 0.00126 2.16960 D42 -0.89003 0.00000 0.00051 0.00014 0.00065 -0.88938 D43 -0.85932 0.00001 0.00061 0.00028 0.00089 -0.85842 D44 -2.88546 0.00000 0.00055 0.00026 0.00081 -2.88465 D45 1.29275 0.00000 0.00046 0.00038 0.00084 1.29360 D46 -0.59867 -0.00001 -0.00147 -0.00077 -0.00224 -0.60091 D47 1.26784 -0.00002 -0.00142 -0.00086 -0.00228 1.26556 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007960 0.001800 NO RMS Displacement 0.001392 0.001200 NO Predicted change in Energy=-1.878906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.191761 0.460080 -0.086740 2 6 0 2.080380 1.281308 0.110838 3 6 0 0.640909 -0.670492 0.168449 4 6 0 1.754066 -1.484076 -0.062669 5 6 0 3.026429 -0.922867 -0.180564 6 1 0 4.180626 0.899513 -0.183292 7 1 0 2.200780 2.361307 0.153822 8 1 0 1.625902 -2.561476 -0.136127 9 1 0 3.886484 -1.564862 -0.349582 10 6 0 -0.730084 -1.237867 0.378199 11 1 0 -0.806707 -2.284569 0.067586 12 1 0 -1.055767 -1.166518 1.423728 13 6 0 -0.441265 1.550925 0.365597 14 1 0 -0.938128 1.438426 1.338463 15 1 0 -0.253511 2.613960 0.197753 16 6 0 0.808355 0.723981 0.244727 17 16 0 -2.142287 -0.329202 -0.485748 18 8 0 -3.184014 -0.245111 0.577413 19 8 0 -1.363200 1.145092 -0.682928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.801813 2.425885 0.000000 4 C 2.418117 2.789970 1.398017 0.000000 5 C 1.395951 2.416259 2.424089 1.395623 0.000000 6 H 1.086406 2.154835 3.888217 3.403563 2.157139 7 H 2.157448 1.087540 3.409577 3.877292 3.402839 8 H 3.403550 3.877439 2.153787 1.087480 2.156036 9 H 2.156876 3.402158 3.406172 2.153149 1.086471 10 C 4.298844 3.783706 1.498511 2.534953 3.810884 11 H 4.852284 4.588314 2.170487 2.686134 4.075383 12 H 4.792581 4.189386 2.168059 3.194586 4.392886 13 C 3.820134 2.548782 2.478843 3.770162 4.294513 14 H 4.477091 3.262383 2.882677 4.213324 4.858072 15 H 4.073087 2.688971 3.404184 4.570786 4.838417 16 C 2.420772 1.395202 1.406560 2.421648 2.795145 17 S 5.406870 4.558572 2.879346 4.085866 5.211641 18 O 6.448946 5.501045 3.870173 5.131216 6.293130 19 O 4.644604 3.536504 2.835073 4.124875 4.878285 6 7 8 9 10 6 H 0.000000 7 H 2.484005 0.000000 8 H 4.302010 4.964711 0.000000 9 H 2.487432 4.302304 2.479725 0.000000 10 C 5.385048 4.646974 2.750844 4.685007 0.000000 11 H 5.922399 5.535032 2.456779 4.766345 1.094504 12 H 5.854128 4.966217 3.401530 5.265848 1.097402 13 C 4.699733 2.771636 4.629984 5.380429 2.803736 14 H 5.367291 3.479630 4.974724 5.928416 2.850953 15 H 4.769287 2.467652 5.516232 5.907765 3.885390 16 C 3.403855 2.151267 3.407002 3.881608 2.496689 17 S 6.448291 5.148798 4.393692 6.155605 1.888490 18 O 7.491780 5.997404 5.386091 7.252103 2.654623 19 O 5.571710 3.857626 4.792949 5.917275 2.684272 11 12 13 14 15 11 H 0.000000 12 H 1.775160 0.000000 13 C 3.864373 2.980227 0.000000 14 H 3.936127 2.608993 1.098179 0.000000 15 H 4.931385 4.054460 1.092459 1.775331 0.000000 16 C 3.419237 2.904992 1.503328 2.181030 2.168361 17 S 2.431751 2.351111 2.674536 2.811095 3.563264 18 O 3.173469 2.468740 3.285314 2.908178 4.111724 19 O 3.554649 3.142619 1.453984 2.086325 2.040730 16 17 18 19 16 C 0.000000 17 S 3.216998 0.000000 18 O 4.121751 1.490831 0.000000 19 O 2.398651 1.679107 2.614668 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 3.189106 0.467266 -0.077302 2 6 0 2.075974 1.286563 0.118429 3 6 0 0.639976 -0.667823 0.175018 4 6 0 1.754914 -1.479488 -0.054255 5 6 0 3.026411 -0.916021 -0.170717 6 1 0 4.177298 0.908452 -0.172742 7 1 0 2.194354 2.366798 0.161082 8 1 0 1.628804 -2.557152 -0.127393 9 1 0 3.887854 -1.556529 -0.338303 10 6 0 -0.730263 -1.237594 0.383207 11 1 0 -0.804572 -2.284574 0.072967 12 1 0 -1.057462 -1.166364 1.428270 13 6 0 -0.446492 1.551713 0.369721 14 1 0 -0.944441 1.438750 1.341978 15 1 0 -0.260448 2.615011 0.201644 16 6 0 0.804787 0.726986 0.250884 17 16 0 -2.142966 -0.331887 -0.483025 18 8 0 -3.186254 -0.249208 0.578715 19 8 0 -1.366297 1.143731 -0.679841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805278 0.6709519 0.5626497 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3404243743 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\product\diels alder 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000032 -0.000054 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.249791555 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0066 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 0.000000699 -0.000004415 0.000005993 2 6 -0.000008700 0.000001445 -0.000004728 3 6 -0.000003864 0.000007822 0.000000017 4 6 -0.000005027 -0.000006964 -0.000000218 5 6 0.000002588 0.000001195 -0.000003282 6 1 0.000001184 -0.000000631 0.000001078 7 1 0.000001819 0.000000644 0.000000946 8 1 0.000001064 0.000000080 -0.000000622 9 1 0.000002194 0.000000962 -0.000001129 10 6 -0.000006603 -0.000007682 -0.000013144 11 1 0.000006632 -0.000004839 0.000001569 12 1 -0.000002137 -0.000001355 0.000002055 13 6 -0.000056195 -0.000021525 -0.000055617 14 1 -0.000001080 0.000000291 0.000008309 15 1 0.000001125 0.000009139 0.000002850 16 6 0.000011776 -0.000001411 0.000002076 17 16 0.000067305 -0.000011207 -0.000040803 18 8 -0.000059513 0.000005086 0.000058169 19 8 0.000046733 0.000033364 0.000036481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067305 RMS 0.000021200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083506 RMS 0.000011225 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 2 3 4 5 6 7 8 9 DE= -2.41D-07 DEPred=-1.88D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.97D-03 DXMaxT set to 5.90D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00807 0.01388 0.01653 0.01849 Eigenvalues --- 0.02058 0.02092 0.02106 0.02117 0.02128 Eigenvalues --- 0.02186 0.04038 0.06346 0.06668 0.07712 Eigenvalues --- 0.08158 0.10230 0.11292 0.11651 0.12862 Eigenvalues --- 0.15981 0.15998 0.16005 0.16073 0.17531 Eigenvalues --- 0.18681 0.21261 0.22022 0.22661 0.23776 Eigenvalues --- 0.24764 0.25066 0.31372 0.32411 0.32439 Eigenvalues --- 0.32901 0.33066 0.33335 0.34884 0.34908 Eigenvalues --- 0.35001 0.35050 0.36014 0.39618 0.40870 Eigenvalues --- 0.41511 0.44675 0.45627 0.45903 0.46965 Eigenvalues --- 0.80571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.80647932D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21480 -0.26842 0.00917 0.04107 0.00338 Iteration 1 RMS(Cart)= 0.00027046 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63792 0.00001 -0.00001 0.00001 0.00000 2.63793 R2 2.63796 0.00000 0.00001 -0.00001 0.00000 2.63796 R3 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R4 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R5 2.63655 0.00000 0.00001 -0.00001 0.00000 2.63655 R6 2.64187 0.00000 -0.00001 0.00002 0.00001 2.64188 R7 2.83177 0.00000 0.00004 0.00000 0.00004 2.83181 R8 2.65801 0.00000 -0.00001 0.00000 0.00000 2.65801 R9 2.63735 0.00000 0.00000 0.00000 0.00000 2.63735 R10 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R11 2.05313 0.00000 0.00000 0.00000 0.00000 2.05314 R12 2.06831 0.00000 0.00000 0.00001 0.00001 2.06832 R13 2.07379 0.00000 -0.00001 0.00001 0.00000 2.07379 R14 3.56873 -0.00001 -0.00004 -0.00002 -0.00006 3.56867 R15 2.07526 0.00001 0.00001 0.00001 0.00002 2.07528 R16 2.06445 0.00001 0.00000 0.00003 0.00002 2.06447 R17 2.84088 0.00001 0.00001 0.00003 0.00004 2.84092 R18 2.74763 -0.00006 -0.00007 -0.00011 -0.00017 2.74746 R19 2.81726 0.00008 0.00008 0.00005 0.00013 2.81739 R20 3.17305 0.00001 -0.00002 0.00002 0.00000 3.17305 A1 2.09213 0.00000 0.00001 0.00000 0.00001 2.09215 A2 2.09358 0.00000 0.00000 0.00000 0.00000 2.09359 A3 2.09734 0.00000 -0.00001 -0.00001 -0.00002 2.09732 A4 2.09633 0.00000 0.00000 -0.00001 -0.00001 2.09632 A5 2.09954 0.00000 -0.00001 0.00001 0.00000 2.09954 A6 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A7 2.13091 -0.00001 -0.00004 -0.00004 -0.00009 2.13082 A8 2.08418 0.00000 0.00003 -0.00001 0.00002 2.08421 A9 2.06769 0.00000 0.00001 0.00006 0.00006 2.06776 A10 2.10118 0.00000 -0.00002 0.00002 -0.00001 2.10117 A11 2.08735 0.00000 0.00000 0.00000 0.00001 2.08736 A12 2.09455 0.00000 0.00002 -0.00002 0.00000 2.09455 A13 2.09517 0.00000 0.00000 -0.00002 -0.00001 2.09516 A14 2.09682 0.00000 -0.00001 0.00000 -0.00001 2.09681 A15 2.09119 0.00000 0.00001 0.00002 0.00002 2.09121 A16 1.96754 0.00000 -0.00003 -0.00003 -0.00006 1.96748 A17 1.96088 0.00000 -0.00006 0.00003 -0.00003 1.96085 A18 2.02411 -0.00001 0.00005 -0.00001 0.00003 2.02414 A19 1.88786 0.00000 0.00006 -0.00004 0.00002 1.88789 A20 1.85247 0.00001 0.00005 0.00003 0.00007 1.85254 A21 1.75447 0.00000 -0.00007 0.00004 -0.00003 1.75444 A22 1.88972 0.00000 0.00000 -0.00002 -0.00002 1.88970 A23 1.97247 0.00000 -0.00004 0.00001 -0.00003 1.97244 A24 1.90009 0.00000 0.00005 -0.00003 0.00002 1.90011 A25 1.96065 0.00000 -0.00001 -0.00001 -0.00002 1.96063 A26 1.84396 0.00000 -0.00003 0.00007 0.00004 1.84400 A27 1.89183 0.00000 0.00003 -0.00002 0.00002 1.89185 A28 2.09365 0.00000 -0.00002 -0.00001 -0.00002 2.09363 A29 2.14818 0.00000 -0.00001 0.00000 -0.00002 2.14816 A30 2.03841 0.00000 0.00003 0.00001 0.00004 2.03845 A31 1.79612 0.00000 -0.00003 0.00002 -0.00001 1.79611 A32 1.70038 0.00001 0.00003 0.00003 0.00006 1.70044 A33 1.93739 0.00000 0.00006 -0.00007 -0.00001 1.93738 A34 2.04271 0.00000 -0.00005 -0.00003 -0.00008 2.04263 D1 -3.10864 0.00000 0.00001 0.00005 0.00006 -3.10858 D2 0.02492 0.00000 -0.00007 0.00022 0.00015 0.02507 D3 0.01555 0.00000 0.00007 -0.00008 -0.00001 0.01553 D4 -3.13407 0.00000 -0.00001 0.00008 0.00007 -3.13400 D5 -0.01197 0.00000 0.00006 -0.00016 -0.00011 -0.01208 D6 3.12517 0.00000 0.00005 -0.00011 -0.00006 3.12511 D7 -3.13612 0.00000 -0.00001 -0.00002 -0.00003 -3.13615 D8 0.00102 0.00000 -0.00001 0.00003 0.00001 0.00103 D9 -0.01016 0.00000 0.00004 -0.00012 -0.00008 -0.01024 D10 -3.06662 0.00000 -0.00006 -0.00009 -0.00015 -3.06677 D11 3.12345 0.00000 -0.00004 0.00004 0.00000 3.12345 D12 0.06698 0.00000 -0.00013 0.00007 -0.00006 0.06692 D13 -3.08014 0.00000 0.00008 0.00006 0.00015 -3.07999 D14 0.04600 0.00000 0.00013 -0.00003 0.00011 0.04611 D15 0.03040 0.00000 -0.00002 0.00008 0.00006 0.03046 D16 -3.12665 0.00000 0.00003 -0.00001 0.00002 -3.12662 D17 -0.27035 0.00000 -0.00024 -0.00014 -0.00038 -0.27072 D18 1.86821 0.00000 -0.00022 -0.00019 -0.00041 1.86780 D19 -2.41078 -0.00001 -0.00032 -0.00014 -0.00045 -2.41124 D20 2.90202 0.00000 -0.00014 -0.00015 -0.00029 2.90173 D21 -1.24261 0.00000 -0.00012 -0.00021 -0.00033 -1.24294 D22 0.76159 -0.00001 -0.00022 -0.00015 -0.00037 0.76122 D23 -0.01741 0.00000 0.00000 -0.00002 -0.00002 -0.01743 D24 3.04429 0.00000 0.00009 -0.00005 0.00004 3.04432 D25 3.09425 0.00000 -0.00009 -0.00001 -0.00011 3.09414 D26 -0.12724 0.00000 -0.00001 -0.00004 -0.00005 -0.12728 D27 -0.01581 0.00000 -0.00001 0.00001 0.00000 -0.01580 D28 3.13022 0.00000 0.00000 -0.00004 -0.00004 3.13018 D29 3.14130 0.00000 -0.00006 0.00010 0.00004 3.14134 D30 0.00414 0.00000 -0.00006 0.00005 0.00000 0.00414 D31 -2.35666 0.00000 0.00022 0.00029 0.00051 -2.35615 D32 -0.37357 0.00000 0.00029 0.00024 0.00052 -0.37305 D33 1.72661 0.00000 0.00018 0.00033 0.00051 1.72712 D34 -2.57348 0.00000 0.00025 0.00027 0.00052 -2.57296 D35 -0.23818 0.00000 0.00013 0.00034 0.00047 -0.23770 D36 1.74491 0.00000 0.00020 0.00029 0.00048 1.74539 D37 -2.00585 0.00000 0.00023 0.00000 0.00023 -2.00563 D38 1.21835 0.00000 0.00014 0.00003 0.00016 1.21852 D39 0.13874 0.00000 0.00019 -0.00003 0.00016 0.13890 D40 -2.92024 0.00000 0.00010 0.00000 0.00010 -2.92014 D41 2.16960 0.00000 0.00017 0.00004 0.00021 2.16981 D42 -0.88938 0.00000 0.00008 0.00007 0.00015 -0.88923 D43 -0.85842 0.00000 0.00006 0.00009 0.00014 -0.85828 D44 -2.88465 0.00000 0.00005 0.00009 0.00014 -2.88452 D45 1.29360 0.00000 0.00005 0.00007 0.00012 1.29372 D46 -0.60091 -0.00001 -0.00021 -0.00021 -0.00042 -0.60133 D47 1.26556 0.00000 -0.00022 -0.00019 -0.00041 1.26515 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001575 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.714865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 -DE/DX = 0.0 ! ! R2 R(1,5) 1.396 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,16) 1.3952 -DE/DX = 0.0 ! ! R6 R(3,4) 1.398 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4985 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4066 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0865 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0945 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0974 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8885 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0982 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0925 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5033 -DE/DX = 0.0 ! ! R18 R(13,19) 1.454 -DE/DX = -0.0001 ! ! R19 R(17,18) 1.4908 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.6791 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8704 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9535 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.1685 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.111 -DE/DX = 0.0 ! ! A5 A(1,2,16) 120.2947 -DE/DX = 0.0 ! ! A6 A(7,2,16) 119.5927 -DE/DX = 0.0 ! ! A7 A(4,3,10) 122.0919 -DE/DX = 0.0 ! ! A8 A(4,3,16) 119.4149 -DE/DX = 0.0 ! ! A9 A(10,3,16) 118.4699 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3888 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5965 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0088 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.0446 -DE/DX = 0.0 ! ! A14 A(1,5,9) 120.1388 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.8162 -DE/DX = 0.0 ! ! A16 A(3,10,11) 112.7317 -DE/DX = 0.0 ! ! A17 A(3,10,12) 112.3499 -DE/DX = 0.0 ! ! A18 A(3,10,17) 115.9729 -DE/DX = 0.0 ! ! A19 A(11,10,12) 108.1665 -DE/DX = 0.0 ! ! A20 A(11,10,17) 106.1388 -DE/DX = 0.0 ! ! A21 A(12,10,17) 100.5239 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.2731 -DE/DX = 0.0 ! ! A23 A(14,13,16) 113.0144 -DE/DX = 0.0 ! ! A24 A(14,13,19) 108.8671 -DE/DX = 0.0 ! ! A25 A(15,13,16) 112.3367 -DE/DX = 0.0 ! ! A26 A(15,13,19) 105.6512 -DE/DX = 0.0 ! ! A27 A(16,13,19) 108.394 -DE/DX = 0.0 ! ! A28 A(2,16,3) 119.9576 -DE/DX = 0.0 ! ! A29 A(2,16,13) 123.0815 -DE/DX = 0.0 ! ! A30 A(3,16,13) 116.792 -DE/DX = 0.0 ! ! A31 A(10,17,18) 102.9101 -DE/DX = 0.0 ! ! A32 A(10,17,19) 97.4247 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.0041 -DE/DX = 0.0 ! ! A34 A(13,19,17) 117.0387 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -178.112 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 1.428 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.8908 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -179.5692 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.686 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.0589 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.6866 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.0583 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -0.5819 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -175.7046 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 178.9604 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 3.8377 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -176.4791 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 2.6358 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 1.7415 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -179.1436 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -15.4897 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 107.0407 -DE/DX = 0.0 ! ! D19 D(4,3,10,17) -138.1276 -DE/DX = 0.0 ! ! D20 D(16,3,10,11) 166.2735 -DE/DX = 0.0 ! ! D21 D(16,3,10,12) -71.1961 -DE/DX = 0.0 ! ! D22 D(16,3,10,17) 43.6356 -DE/DX = 0.0 ! ! D23 D(4,3,16,2) -0.9978 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) 174.4247 -DE/DX = 0.0 ! ! D25 D(10,3,16,2) 177.2874 -DE/DX = 0.0 ! ! D26 D(10,3,16,13) -7.2901 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) -0.9056 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.3487 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 179.9832 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) 0.2375 -DE/DX = 0.0 ! ! D31 D(3,10,17,18) -135.0268 -DE/DX = 0.0 ! ! D32 D(3,10,17,19) -21.4043 -DE/DX = 0.0 ! ! D33 D(11,10,17,18) 98.9277 -DE/DX = 0.0 ! ! D34 D(11,10,17,19) -147.4498 -DE/DX = 0.0 ! ! D35 D(12,10,17,18) -13.6465 -DE/DX = 0.0 ! ! D36 D(12,10,17,19) 99.976 -DE/DX = 0.0 ! ! D37 D(14,13,16,2) -114.927 -DE/DX = 0.0 ! ! D38 D(14,13,16,3) 69.8066 -DE/DX = 0.0 ! ! D39 D(15,13,16,2) 7.9493 -DE/DX = 0.0 ! ! D40 D(15,13,16,3) -167.3172 -DE/DX = 0.0 ! ! D41 D(19,13,16,2) 124.3087 -DE/DX = 0.0 ! ! D42 D(19,13,16,3) -50.9578 -DE/DX = 0.0 ! ! D43 D(14,13,19,17) -49.184 -DE/DX = 0.0 ! ! D44 D(15,13,19,17) -165.2785 -DE/DX = 0.0 ! ! D45 D(16,13,19,17) 74.1176 -DE/DX = 0.0 ! ! D46 D(10,17,19,13) -34.4296 -DE/DX = 0.0 ! ! D47 D(18,17,19,13) 72.511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.191761 0.460080 -0.086740 2 6 0 2.080380 1.281308 0.110838 3 6 0 0.640909 -0.670492 0.168449 4 6 0 1.754066 -1.484076 -0.062669 5 6 0 3.026429 -0.922867 -0.180564 6 1 0 4.180626 0.899513 -0.183292 7 1 0 2.200780 2.361307 0.153822 8 1 0 1.625902 -2.561476 -0.136127 9 1 0 3.886484 -1.564862 -0.349582 10 6 0 -0.730084 -1.237867 0.378199 11 1 0 -0.806707 -2.284569 0.067586 12 1 0 -1.055767 -1.166518 1.423728 13 6 0 -0.441265 1.550925 0.365597 14 1 0 -0.938128 1.438426 1.338463 15 1 0 -0.253511 2.613960 0.197753 16 6 0 0.808355 0.723981 0.244727 17 16 0 -2.142287 -0.329202 -0.485748 18 8 0 -3.184014 -0.245111 0.577413 19 8 0 -1.363200 1.145092 -0.682928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.801813 2.425885 0.000000 4 C 2.418117 2.789970 1.398017 0.000000 5 C 1.395951 2.416259 2.424089 1.395623 0.000000 6 H 1.086406 2.154835 3.888217 3.403563 2.157139 7 H 2.157448 1.087540 3.409577 3.877292 3.402839 8 H 3.403550 3.877439 2.153787 1.087480 2.156036 9 H 2.156876 3.402158 3.406172 2.153149 1.086471 10 C 4.298844 3.783706 1.498511 2.534953 3.810884 11 H 4.852284 4.588314 2.170487 2.686134 4.075383 12 H 4.792581 4.189386 2.168059 3.194586 4.392886 13 C 3.820134 2.548782 2.478843 3.770162 4.294513 14 H 4.477091 3.262383 2.882677 4.213324 4.858072 15 H 4.073087 2.688971 3.404184 4.570786 4.838417 16 C 2.420772 1.395202 1.406560 2.421648 2.795145 17 S 5.406870 4.558572 2.879346 4.085866 5.211641 18 O 6.448946 5.501045 3.870173 5.131216 6.293130 19 O 4.644604 3.536504 2.835073 4.124875 4.878285 6 7 8 9 10 6 H 0.000000 7 H 2.484005 0.000000 8 H 4.302010 4.964711 0.000000 9 H 2.487432 4.302304 2.479725 0.000000 10 C 5.385048 4.646974 2.750844 4.685007 0.000000 11 H 5.922399 5.535032 2.456779 4.766345 1.094504 12 H 5.854128 4.966217 3.401530 5.265848 1.097402 13 C 4.699733 2.771636 4.629984 5.380429 2.803736 14 H 5.367291 3.479630 4.974724 5.928416 2.850953 15 H 4.769287 2.467652 5.516232 5.907765 3.885390 16 C 3.403855 2.151267 3.407002 3.881608 2.496689 17 S 6.448291 5.148798 4.393692 6.155605 1.888490 18 O 7.491780 5.997404 5.386091 7.252103 2.654623 19 O 5.571710 3.857626 4.792949 5.917275 2.684272 11 12 13 14 15 11 H 0.000000 12 H 1.775160 0.000000 13 C 3.864373 2.980227 0.000000 14 H 3.936127 2.608993 1.098179 0.000000 15 H 4.931385 4.054460 1.092459 1.775331 0.000000 16 C 3.419237 2.904992 1.503328 2.181030 2.168361 17 S 2.431751 2.351111 2.674536 2.811095 3.563264 18 O 3.173469 2.468740 3.285314 2.908178 4.111724 19 O 3.554649 3.142619 1.453984 2.086325 2.040730 16 17 18 19 16 C 0.000000 17 S 3.216998 0.000000 18 O 4.121751 1.490831 0.000000 19 O 2.398651 1.679107 2.614668 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 3.189106 0.467266 -0.077302 2 6 0 2.075974 1.286563 0.118429 3 6 0 0.639976 -0.667823 0.175018 4 6 0 1.754914 -1.479488 -0.054255 5 6 0 3.026411 -0.916021 -0.170717 6 1 0 4.177298 0.908452 -0.172742 7 1 0 2.194354 2.366798 0.161082 8 1 0 1.628804 -2.557152 -0.127393 9 1 0 3.887854 -1.556529 -0.338303 10 6 0 -0.730263 -1.237594 0.383207 11 1 0 -0.804572 -2.284574 0.072967 12 1 0 -1.057462 -1.166364 1.428270 13 6 0 -0.446492 1.551713 0.369721 14 1 0 -0.944441 1.438750 1.341978 15 1 0 -0.260448 2.615011 0.201644 16 6 0 0.804787 0.726986 0.250884 17 16 0 -2.142966 -0.331887 -0.483025 18 8 0 -3.186254 -0.249208 0.578715 19 8 0 -1.366297 1.143731 -0.679841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805278 0.6709519 0.5626497 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 Alpha occ. eigenvalues -- -10.21626 -10.20961 -10.20535 -10.20481 -10.20371 Alpha occ. eigenvalues -- -10.20315 -8.06571 -6.03131 -6.02835 -6.02281 Alpha occ. eigenvalues -- -1.07091 -1.00078 -0.87471 -0.79783 -0.78308 Alpha occ. eigenvalues -- -0.74024 -0.68834 -0.64183 -0.61764 -0.57183 Alpha occ. eigenvalues -- -0.52859 -0.50660 -0.50300 -0.46994 -0.45289 Alpha occ. eigenvalues -- -0.44449 -0.43896 -0.42707 -0.42247 -0.39431 Alpha occ. eigenvalues -- -0.37365 -0.36598 -0.35862 -0.34930 -0.30409 Alpha occ. eigenvalues -- -0.29284 -0.26693 -0.25867 -0.24084 Alpha virt. eigenvalues -- -0.02358 -0.01808 0.00902 0.04347 0.08158 Alpha virt. eigenvalues -- 0.08576 0.10005 0.11153 0.12473 0.13871 Alpha virt. eigenvalues -- 0.15253 0.15995 0.17765 0.18790 0.21527 Alpha virt. eigenvalues -- 0.23014 0.24966 0.29924 0.30470 0.32399 Alpha virt. eigenvalues -- 0.32600 0.34338 0.36294 0.40958 0.43017 Alpha virt. eigenvalues -- 0.46953 0.49608 0.50329 0.51160 0.51930 Alpha virt. eigenvalues -- 0.54748 0.55217 0.56482 0.57405 0.58394 Alpha virt. eigenvalues -- 0.59998 0.60563 0.61628 0.62299 0.63458 Alpha virt. eigenvalues -- 0.65931 0.69096 0.70479 0.71631 0.76133 Alpha virt. eigenvalues -- 0.79797 0.80541 0.80919 0.82444 0.82577 Alpha virt. eigenvalues -- 0.83052 0.84829 0.86241 0.88028 0.88235 Alpha virt. eigenvalues -- 0.90114 0.93128 0.93763 0.95052 0.96006 Alpha virt. eigenvalues -- 0.97517 1.01575 1.04054 1.06988 1.08186 Alpha virt. eigenvalues -- 1.08827 1.11540 1.14518 1.15490 1.16619 Alpha virt. eigenvalues -- 1.19092 1.21479 1.24635 1.28265 1.30550 Alpha virt. eigenvalues -- 1.38584 1.40371 1.42430 1.44183 1.46535 Alpha virt. eigenvalues -- 1.47768 1.48989 1.53135 1.63102 1.69616 Alpha virt. eigenvalues -- 1.72551 1.75234 1.77761 1.78907 1.80564 Alpha virt. eigenvalues -- 1.83290 1.85667 1.86422 1.88196 1.90348 Alpha virt. eigenvalues -- 1.90442 1.91734 1.93343 1.98980 2.02175 Alpha virt. eigenvalues -- 2.04420 2.05858 2.07905 2.09377 2.12399 Alpha virt. eigenvalues -- 2.14326 2.19342 2.22797 2.23984 2.27342 Alpha virt. eigenvalues -- 2.28632 2.29609 2.30609 2.32372 2.35962 Alpha virt. eigenvalues -- 2.43871 2.47705 2.51420 2.59485 2.63651 Alpha virt. eigenvalues -- 2.64644 2.71918 2.73516 2.75821 2.77952 Alpha virt. eigenvalues -- 2.78568 2.82964 2.93460 3.08616 3.39930 Alpha virt. eigenvalues -- 3.75617 3.95529 4.02166 4.07713 4.10599 Alpha virt. eigenvalues -- 4.12666 4.25768 4.28599 4.36731 4.43236 Alpha virt. eigenvalues -- 4.72144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866934 0.515104 -0.042340 -0.026277 0.546632 0.358011 2 C 0.515104 4.991191 -0.022022 -0.058516 -0.026824 -0.038645 3 C -0.042340 -0.022022 4.793125 0.510983 -0.019422 0.000993 4 C -0.026277 -0.058516 0.510983 4.995701 0.519275 0.004370 5 C 0.546632 -0.026824 -0.019422 0.519275 4.864061 -0.041187 6 H 0.358011 -0.038645 0.000993 0.004370 -0.041187 0.586156 7 H -0.043186 0.351971 0.005058 0.000739 0.004295 -0.005013 8 H 0.004521 0.000588 -0.041276 0.352239 -0.043431 -0.000181 9 H -0.041130 0.004365 0.003643 -0.038886 0.357943 -0.005254 10 C -0.000214 0.011268 0.251770 -0.053919 0.006907 0.000010 11 H 0.000017 -0.000189 -0.018829 -0.004331 0.000061 0.000000 12 H 0.000042 -0.000106 -0.020636 -0.002706 -0.000121 0.000000 13 C 0.006651 -0.059785 -0.054934 0.009273 -0.000058 -0.000159 14 H -0.000220 0.002708 -0.011560 -0.000427 0.000027 0.000003 15 H 0.000147 -0.004100 0.004941 -0.000064 -0.000011 -0.000005 16 C -0.017828 0.517632 0.532379 -0.025363 -0.042899 0.003552 17 S -0.000049 0.000318 -0.020725 -0.001995 0.000001 0.000001 18 O 0.000000 -0.000003 0.001496 -0.000040 0.000000 0.000000 19 O -0.000052 0.000338 0.003770 0.000613 -0.000014 0.000001 7 8 9 10 11 12 1 C -0.043186 0.004521 -0.041130 -0.000214 0.000017 0.000042 2 C 0.351971 0.000588 0.004365 0.011268 -0.000189 -0.000106 3 C 0.005058 -0.041276 0.003643 0.251770 -0.018829 -0.020636 4 C 0.000739 0.352239 -0.038886 -0.053919 -0.004331 -0.002706 5 C 0.004295 -0.043431 0.357943 0.006907 0.000061 -0.000121 6 H -0.005013 -0.000181 -0.005254 0.000010 0.000000 0.000000 7 H 0.593197 0.000019 -0.000185 -0.000187 0.000003 -0.000001 8 H 0.000019 0.598140 -0.005265 -0.009833 0.006295 0.000142 9 H -0.000185 -0.005265 0.586693 -0.000181 -0.000009 0.000002 10 C -0.000187 -0.009833 -0.000181 5.805196 0.334834 0.328365 11 H 0.000003 0.006295 -0.000009 0.334834 0.523041 -0.021319 12 H -0.000001 0.000142 0.000002 0.328365 -0.021319 0.515935 13 C -0.008463 -0.000184 0.000009 -0.032011 0.000375 0.001640 14 H 0.000094 0.000002 0.000000 -0.001282 0.000023 0.004101 15 H 0.006099 0.000003 0.000000 0.000166 0.000005 -0.000096 16 C -0.038965 0.005739 0.000980 -0.081144 0.003540 -0.002525 17 S -0.000006 0.000094 0.000000 0.116214 -0.015727 -0.028604 18 O 0.000000 0.000001 0.000000 -0.049651 0.001720 0.009082 19 O 0.000054 0.000012 0.000000 -0.016294 0.001134 -0.001955 13 14 15 16 17 18 1 C 0.006651 -0.000220 0.000147 -0.017828 -0.000049 0.000000 2 C -0.059785 0.002708 -0.004100 0.517632 0.000318 -0.000003 3 C -0.054934 -0.011560 0.004941 0.532379 -0.020725 0.001496 4 C 0.009273 -0.000427 -0.000064 -0.025363 -0.001995 -0.000040 5 C -0.000058 0.000027 -0.000011 -0.042899 0.000001 0.000000 6 H -0.000159 0.000003 -0.000005 0.003552 0.000001 0.000000 7 H -0.008463 0.000094 0.006099 -0.038965 -0.000006 0.000000 8 H -0.000184 0.000002 0.000003 0.005739 0.000094 0.000001 9 H 0.000009 0.000000 0.000000 0.000980 0.000000 0.000000 10 C -0.032011 -0.001282 0.000166 -0.081144 0.116214 -0.049651 11 H 0.000375 0.000023 0.000005 0.003540 -0.015727 0.001720 12 H 0.001640 0.004101 -0.000096 -0.002525 -0.028604 0.009082 13 C 5.071348 0.345143 0.376381 0.317866 0.003511 -0.001544 14 H 0.345143 0.586975 -0.037993 -0.027450 -0.001606 0.008102 15 H 0.376381 -0.037993 0.546296 -0.040004 0.001551 -0.000076 16 C 0.317866 -0.027450 -0.040004 4.818175 -0.005487 0.000281 17 S 0.003511 -0.001606 0.001551 -0.005487 14.670259 0.320043 18 O -0.001544 0.008102 -0.000076 0.000281 0.320043 8.327399 19 O 0.185394 -0.040411 -0.027347 -0.052016 0.028501 -0.033057 19 1 C -0.000052 2 C 0.000338 3 C 0.003770 4 C 0.000613 5 C -0.000014 6 H 0.000001 7 H 0.000054 8 H 0.000012 9 H 0.000000 10 C -0.016294 11 H 0.001134 12 H -0.001955 13 C 0.185394 14 H -0.040411 15 H -0.027347 16 C -0.052016 17 S 0.028501 18 O -0.033057 19 O 8.487444 Mulliken charges: 1 1 C -0.126764 2 C -0.185295 3 C 0.143586 4 C -0.180669 5 C -0.125235 6 H 0.137345 7 H 0.134476 8 H 0.132376 9 H 0.137277 10 C -0.610014 11 H 0.189357 12 H 0.218759 13 C -0.160455 14 H 0.173771 15 H 0.174108 16 C 0.133536 17 S 0.933708 18 O -0.583752 19 O -0.536114 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010581 2 C -0.050819 3 C 0.143586 4 C -0.048293 5 C 0.012042 10 C -0.201898 13 C 0.187423 16 C 0.133536 17 S 0.933708 18 O -0.583752 19 O -0.536114 Electronic spatial extent (au): = 1953.4818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0755 Y= -0.6648 Z= 0.1732 Tot= 4.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2889 YY= -61.8848 ZZ= -72.7900 XY= 1.6062 XZ= 1.5160 YZ= 2.4155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3010 YY= 9.1031 ZZ= -1.8021 XY= 1.6062 XZ= 1.5160 YZ= 2.4155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.6606 YYY= 2.4515 ZZZ= 1.0677 XYY= -1.3617 XXY= 0.4846 XXZ= -16.7005 XZZ= -12.3936 YZZ= 0.6004 YYZ= 1.3434 XYZ= -1.6471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1900.1291 YYYY= -498.1393 ZZZZ= -145.5521 XXXY= -9.6358 XXXZ= 27.4277 YYYX= 5.1395 YYYZ= 4.5184 ZZZX= -3.0884 ZZZY= -2.8244 XXYY= -377.1330 XXZZ= -356.0602 YYZZ= -121.3743 XXYZ= 7.5501 YYXZ= -5.1132 ZZXY= 0.2174 N-N= 6.993404243743D+02 E-N=-3.415294598549D+03 KE= 8.525936317032D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|EB1613|24 -Nov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,3.1917610322,0.4600798214,-0.08 67397148|C,2.08038041,1.2813077798,0.1108382041|C,0.6409094982,-0.6704 916657,0.1684493026|C,1.7540659317,-1.4840762751,-0.0626691087|C,3.026 4290948,-0.9228667945,-0.1805643405|H,4.1806264014,0.899513082,-0.1832 921372|H,2.2007796669,2.3613074197,0.1538215194|H,1.6259016863,-2.5614 762153,-0.1361269913|H,3.8864837212,-1.5648621394,-0.3495818082|C,-0.7 300843803,-1.2378667525,0.3781992376|H,-0.8067070831,-2.2845693011,0.0 675857142|H,-1.0557673516,-1.1665179454,1.4237278231|C,-0.4412645532,1 .5509252624,0.3655969568|H,-0.9381278666,1.4384260655,1.3384629318|H,- 0.2535114525,2.6139601151,0.1977532386|C,0.8083551081,0.7239810566,0.2 447273954|S,-2.1422870456,-0.3292017178,-0.4857478589|O,-3.1840143009, -0.2451106856,0.5774125653|O,-1.3631995171,1.14509189,-0.6829279293||V ersion=EM64W-G09RevD.01|State=1-A|HF=-858.2497916|RMSD=8.112e-009|RMSF =2.120e-005|Dipole=1.6030282,-0.2645048,0.0659017|Quadrupole=-5.420723 ,6.7619279,-1.3412049,1.2181516,1.1363202,1.7958486|PG=C01 [X(C8H8O2S1 )]||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 9 minutes 1.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 13:40:17 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\product\diels alder 631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.1917610322,0.4600798214,-0.0867397148 C,0,2.08038041,1.2813077798,0.1108382041 C,0,0.6409094982,-0.6704916657,0.1684493026 C,0,1.7540659317,-1.4840762751,-0.0626691087 C,0,3.0264290948,-0.9228667945,-0.1805643405 H,0,4.1806264014,0.899513082,-0.1832921372 H,0,2.2007796669,2.3613074197,0.1538215194 H,0,1.6259016863,-2.5614762153,-0.1361269913 H,0,3.8864837212,-1.5648621394,-0.3495818082 C,0,-0.7300843803,-1.2378667525,0.3781992376 H,0,-0.8067070831,-2.2845693011,0.0675857142 H,0,-1.0557673516,-1.1665179454,1.4237278231 C,0,-0.4412645532,1.5509252624,0.3655969568 H,0,-0.9381278666,1.4384260655,1.3384629318 H,0,-0.2535114525,2.6139601151,0.1977532386 C,0,0.8083551081,0.7239810566,0.2447273954 S,0,-2.1422870456,-0.3292017178,-0.4857478589 O,0,-3.1840143009,-0.2451106856,0.5774125653 O,0,-1.3631995171,1.14509189,-0.6829279293 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.396 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.3952 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.398 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4985 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4066 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3956 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0875 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8885 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0982 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0925 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5033 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.454 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4908 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.6791 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.8704 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.9535 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.1685 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.111 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 120.2947 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 119.5927 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 122.0919 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 119.4149 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 118.4699 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3888 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5965 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0088 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.0446 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 120.1388 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 119.8162 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 112.7317 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 112.3499 calculate D2E/DX2 analytically ! ! A18 A(3,10,17) 115.9729 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 108.1665 calculate D2E/DX2 analytically ! ! A20 A(11,10,17) 106.1388 calculate D2E/DX2 analytically ! ! A21 A(12,10,17) 100.5239 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 108.2731 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 113.0144 calculate D2E/DX2 analytically ! ! A24 A(14,13,19) 108.8671 calculate D2E/DX2 analytically ! ! A25 A(15,13,16) 112.3367 calculate D2E/DX2 analytically ! ! A26 A(15,13,19) 105.6512 calculate D2E/DX2 analytically ! ! A27 A(16,13,19) 108.394 calculate D2E/DX2 analytically ! ! A28 A(2,16,3) 119.9576 calculate D2E/DX2 analytically ! ! A29 A(2,16,13) 123.0815 calculate D2E/DX2 analytically ! ! A30 A(3,16,13) 116.792 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 102.9101 calculate D2E/DX2 analytically ! ! A32 A(10,17,19) 97.4247 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.0041 calculate D2E/DX2 analytically ! ! A34 A(13,19,17) 117.0387 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -178.112 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 1.428 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.8908 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) -179.5692 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.686 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.0589 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.6866 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) 0.0583 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) -0.5819 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) -175.7046 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) 178.9604 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) 3.8377 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -176.4791 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 2.6358 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 1.7415 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -179.1436 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) -15.4897 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 107.0407 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,17) -138.1276 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,11) 166.2735 calculate D2E/DX2 analytically ! ! D21 D(16,3,10,12) -71.1961 calculate D2E/DX2 analytically ! ! D22 D(16,3,10,17) 43.6356 calculate D2E/DX2 analytically ! ! D23 D(4,3,16,2) -0.9978 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) 174.4247 calculate D2E/DX2 analytically ! ! D25 D(10,3,16,2) 177.2874 calculate D2E/DX2 analytically ! ! D26 D(10,3,16,13) -7.2901 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) -0.9056 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.3487 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) 179.9832 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.2375 calculate D2E/DX2 analytically ! ! D31 D(3,10,17,18) -135.0268 calculate D2E/DX2 analytically ! ! D32 D(3,10,17,19) -21.4043 calculate D2E/DX2 analytically ! ! D33 D(11,10,17,18) 98.9277 calculate D2E/DX2 analytically ! ! D34 D(11,10,17,19) -147.4498 calculate D2E/DX2 analytically ! ! D35 D(12,10,17,18) -13.6465 calculate D2E/DX2 analytically ! ! D36 D(12,10,17,19) 99.976 calculate D2E/DX2 analytically ! ! D37 D(14,13,16,2) -114.927 calculate D2E/DX2 analytically ! ! D38 D(14,13,16,3) 69.8066 calculate D2E/DX2 analytically ! ! D39 D(15,13,16,2) 7.9493 calculate D2E/DX2 analytically ! ! D40 D(15,13,16,3) -167.3172 calculate D2E/DX2 analytically ! ! D41 D(19,13,16,2) 124.3087 calculate D2E/DX2 analytically ! ! D42 D(19,13,16,3) -50.9578 calculate D2E/DX2 analytically ! ! D43 D(14,13,19,17) -49.184 calculate D2E/DX2 analytically ! ! D44 D(15,13,19,17) -165.2785 calculate D2E/DX2 analytically ! ! D45 D(16,13,19,17) 74.1176 calculate D2E/DX2 analytically ! ! D46 D(10,17,19,13) -34.4296 calculate D2E/DX2 analytically ! ! D47 D(18,17,19,13) 72.511 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 3.191761 0.460080 -0.086740 2 6 0 2.080380 1.281308 0.110838 3 6 0 0.640909 -0.670492 0.168449 4 6 0 1.754066 -1.484076 -0.062669 5 6 0 3.026429 -0.922867 -0.180564 6 1 0 4.180626 0.899513 -0.183292 7 1 0 2.200780 2.361307 0.153822 8 1 0 1.625902 -2.561476 -0.136127 9 1 0 3.886484 -1.564862 -0.349582 10 6 0 -0.730084 -1.237867 0.378199 11 1 0 -0.806707 -2.284569 0.067586 12 1 0 -1.055767 -1.166518 1.423728 13 6 0 -0.441265 1.550925 0.365597 14 1 0 -0.938128 1.438426 1.338463 15 1 0 -0.253511 2.613960 0.197753 16 6 0 0.808355 0.723981 0.244727 17 16 0 -2.142287 -0.329202 -0.485748 18 8 0 -3.184014 -0.245111 0.577413 19 8 0 -1.363200 1.145092 -0.682928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.801813 2.425885 0.000000 4 C 2.418117 2.789970 1.398017 0.000000 5 C 1.395951 2.416259 2.424089 1.395623 0.000000 6 H 1.086406 2.154835 3.888217 3.403563 2.157139 7 H 2.157448 1.087540 3.409577 3.877292 3.402839 8 H 3.403550 3.877439 2.153787 1.087480 2.156036 9 H 2.156876 3.402158 3.406172 2.153149 1.086471 10 C 4.298844 3.783706 1.498511 2.534953 3.810884 11 H 4.852284 4.588314 2.170487 2.686134 4.075383 12 H 4.792581 4.189386 2.168059 3.194586 4.392886 13 C 3.820134 2.548782 2.478843 3.770162 4.294513 14 H 4.477091 3.262383 2.882677 4.213324 4.858072 15 H 4.073087 2.688971 3.404184 4.570786 4.838417 16 C 2.420772 1.395202 1.406560 2.421648 2.795145 17 S 5.406870 4.558572 2.879346 4.085866 5.211641 18 O 6.448946 5.501045 3.870173 5.131216 6.293130 19 O 4.644604 3.536504 2.835073 4.124875 4.878285 6 7 8 9 10 6 H 0.000000 7 H 2.484005 0.000000 8 H 4.302010 4.964711 0.000000 9 H 2.487432 4.302304 2.479725 0.000000 10 C 5.385048 4.646974 2.750844 4.685007 0.000000 11 H 5.922399 5.535032 2.456779 4.766345 1.094504 12 H 5.854128 4.966217 3.401530 5.265848 1.097402 13 C 4.699733 2.771636 4.629984 5.380429 2.803736 14 H 5.367291 3.479630 4.974724 5.928416 2.850953 15 H 4.769287 2.467652 5.516232 5.907765 3.885390 16 C 3.403855 2.151267 3.407002 3.881608 2.496689 17 S 6.448291 5.148798 4.393692 6.155605 1.888490 18 O 7.491780 5.997404 5.386091 7.252103 2.654623 19 O 5.571710 3.857626 4.792949 5.917275 2.684272 11 12 13 14 15 11 H 0.000000 12 H 1.775160 0.000000 13 C 3.864373 2.980227 0.000000 14 H 3.936127 2.608993 1.098179 0.000000 15 H 4.931385 4.054460 1.092459 1.775331 0.000000 16 C 3.419237 2.904992 1.503328 2.181030 2.168361 17 S 2.431751 2.351111 2.674536 2.811095 3.563264 18 O 3.173469 2.468740 3.285314 2.908178 4.111724 19 O 3.554649 3.142619 1.453984 2.086325 2.040730 16 17 18 19 16 C 0.000000 17 S 3.216998 0.000000 18 O 4.121751 1.490831 0.000000 19 O 2.398651 1.679107 2.614668 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 3.189106 0.467266 -0.077302 2 6 0 2.075974 1.286563 0.118429 3 6 0 0.639976 -0.667823 0.175018 4 6 0 1.754914 -1.479488 -0.054255 5 6 0 3.026411 -0.916021 -0.170717 6 1 0 4.177298 0.908452 -0.172742 7 1 0 2.194354 2.366798 0.161082 8 1 0 1.628804 -2.557152 -0.127393 9 1 0 3.887854 -1.556529 -0.338303 10 6 0 -0.730263 -1.237594 0.383207 11 1 0 -0.804572 -2.284574 0.072967 12 1 0 -1.057462 -1.166364 1.428270 13 6 0 -0.446492 1.551713 0.369721 14 1 0 -0.944441 1.438750 1.341978 15 1 0 -0.260448 2.615011 0.201644 16 6 0 0.804787 0.726986 0.250884 17 16 0 -2.142966 -0.331887 -0.483025 18 8 0 -3.186254 -0.249208 0.578715 19 8 0 -1.366297 1.143731 -0.679841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805278 0.6709519 0.5626497 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3404243743 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise3\trial\product\diels alder 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.249791555 A.U. after 1 cycles NFock= 1 Conv=0.79D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239624. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.65D+02 6.46D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 2.45D+01 9.28D-01. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.71D-01 6.49D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.94D-03 4.87D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 3.97D-06 2.62D-04. 51 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 4.49D-09 6.28D-06. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 3.37D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 2.15D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 346 with 60 vectors. Isotropic polarizability for W= 0.000000 100.80 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) (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) (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) (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) (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) (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 -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 Alpha occ. eigenvalues -- -10.21626 -10.20961 -10.20535 -10.20481 -10.20371 Alpha occ. eigenvalues -- -10.20315 -8.06571 -6.03131 -6.02835 -6.02281 Alpha occ. eigenvalues -- -1.07091 -1.00079 -0.87471 -0.79783 -0.78308 Alpha occ. eigenvalues -- -0.74024 -0.68834 -0.64183 -0.61764 -0.57183 Alpha occ. eigenvalues -- -0.52859 -0.50660 -0.50300 -0.46994 -0.45289 Alpha occ. eigenvalues -- -0.44449 -0.43896 -0.42707 -0.42247 -0.39431 Alpha occ. eigenvalues -- -0.37365 -0.36598 -0.35862 -0.34930 -0.30409 Alpha occ. eigenvalues -- -0.29284 -0.26693 -0.25867 -0.24084 Alpha virt. eigenvalues -- -0.02358 -0.01808 0.00902 0.04347 0.08158 Alpha virt. eigenvalues -- 0.08576 0.10005 0.11153 0.12473 0.13871 Alpha virt. eigenvalues -- 0.15253 0.15995 0.17765 0.18790 0.21527 Alpha virt. eigenvalues -- 0.23014 0.24966 0.29924 0.30470 0.32399 Alpha virt. eigenvalues -- 0.32600 0.34338 0.36294 0.40958 0.43017 Alpha virt. eigenvalues -- 0.46953 0.49608 0.50329 0.51160 0.51930 Alpha virt. eigenvalues -- 0.54748 0.55217 0.56482 0.57405 0.58394 Alpha virt. eigenvalues -- 0.59998 0.60563 0.61628 0.62299 0.63458 Alpha virt. eigenvalues -- 0.65931 0.69096 0.70479 0.71631 0.76133 Alpha virt. eigenvalues -- 0.79796 0.80541 0.80919 0.82444 0.82577 Alpha virt. eigenvalues -- 0.83052 0.84829 0.86240 0.88028 0.88235 Alpha virt. eigenvalues -- 0.90114 0.93128 0.93763 0.95052 0.96006 Alpha virt. eigenvalues -- 0.97517 1.01575 1.04053 1.06988 1.08186 Alpha virt. eigenvalues -- 1.08827 1.11540 1.14518 1.15490 1.16619 Alpha virt. eigenvalues -- 1.19092 1.21479 1.24635 1.28265 1.30550 Alpha virt. eigenvalues -- 1.38584 1.40371 1.42430 1.44183 1.46535 Alpha virt. eigenvalues -- 1.47768 1.48989 1.53135 1.63102 1.69616 Alpha virt. eigenvalues -- 1.72551 1.75234 1.77761 1.78907 1.80564 Alpha virt. eigenvalues -- 1.83290 1.85667 1.86422 1.88196 1.90348 Alpha virt. eigenvalues -- 1.90442 1.91734 1.93343 1.98980 2.02175 Alpha virt. eigenvalues -- 2.04420 2.05858 2.07905 2.09377 2.12399 Alpha virt. eigenvalues -- 2.14326 2.19342 2.22797 2.23984 2.27342 Alpha virt. eigenvalues -- 2.28632 2.29609 2.30609 2.32372 2.35962 Alpha virt. eigenvalues -- 2.43871 2.47705 2.51420 2.59485 2.63651 Alpha virt. eigenvalues -- 2.64644 2.71918 2.73516 2.75821 2.77952 Alpha virt. eigenvalues -- 2.78568 2.82964 2.93460 3.08616 3.39930 Alpha virt. eigenvalues -- 3.75617 3.95529 4.02166 4.07713 4.10599 Alpha virt. eigenvalues -- 4.12666 4.25768 4.28599 4.36731 4.43236 Alpha virt. eigenvalues -- 4.72144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866932 0.515104 -0.042340 -0.026277 0.546632 0.358012 2 C 0.515104 4.991190 -0.022022 -0.058516 -0.026824 -0.038645 3 C -0.042340 -0.022022 4.793126 0.510982 -0.019422 0.000993 4 C -0.026277 -0.058516 0.510982 4.995703 0.519275 0.004370 5 C 0.546632 -0.026824 -0.019422 0.519275 4.864060 -0.041187 6 H 0.358012 -0.038645 0.000993 0.004370 -0.041187 0.586157 7 H -0.043186 0.351971 0.005058 0.000739 0.004295 -0.005013 8 H 0.004521 0.000588 -0.041276 0.352239 -0.043431 -0.000181 9 H -0.041130 0.004365 0.003643 -0.038886 0.357943 -0.005254 10 C -0.000214 0.011268 0.251769 -0.053919 0.006907 0.000010 11 H 0.000017 -0.000189 -0.018829 -0.004331 0.000061 0.000000 12 H 0.000042 -0.000106 -0.020636 -0.002706 -0.000121 0.000000 13 C 0.006651 -0.059785 -0.054934 0.009273 -0.000058 -0.000159 14 H -0.000220 0.002708 -0.011560 -0.000427 0.000027 0.000003 15 H 0.000147 -0.004100 0.004941 -0.000064 -0.000011 -0.000005 16 C -0.017827 0.517632 0.532379 -0.025363 -0.042899 0.003552 17 S -0.000049 0.000318 -0.020725 -0.001995 0.000001 0.000001 18 O 0.000000 -0.000003 0.001496 -0.000040 0.000000 0.000000 19 O -0.000052 0.000338 0.003770 0.000613 -0.000014 0.000001 7 8 9 10 11 12 1 C -0.043186 0.004521 -0.041130 -0.000214 0.000017 0.000042 2 C 0.351971 0.000588 0.004365 0.011268 -0.000189 -0.000106 3 C 0.005058 -0.041276 0.003643 0.251769 -0.018829 -0.020636 4 C 0.000739 0.352239 -0.038886 -0.053919 -0.004331 -0.002706 5 C 0.004295 -0.043431 0.357943 0.006907 0.000061 -0.000121 6 H -0.005013 -0.000181 -0.005254 0.000010 0.000000 0.000000 7 H 0.593197 0.000019 -0.000185 -0.000187 0.000003 -0.000001 8 H 0.000019 0.598139 -0.005265 -0.009833 0.006295 0.000142 9 H -0.000185 -0.005265 0.586693 -0.000181 -0.000009 0.000002 10 C -0.000187 -0.009833 -0.000181 5.805197 0.334834 0.328365 11 H 0.000003 0.006295 -0.000009 0.334834 0.523040 -0.021319 12 H -0.000001 0.000142 0.000002 0.328365 -0.021319 0.515935 13 C -0.008463 -0.000184 0.000009 -0.032011 0.000375 0.001640 14 H 0.000094 0.000002 0.000000 -0.001282 0.000023 0.004101 15 H 0.006099 0.000003 0.000000 0.000166 0.000005 -0.000096 16 C -0.038965 0.005739 0.000980 -0.081144 0.003540 -0.002525 17 S -0.000006 0.000094 0.000000 0.116214 -0.015727 -0.028604 18 O 0.000000 0.000001 0.000000 -0.049651 0.001720 0.009082 19 O 0.000054 0.000012 0.000000 -0.016294 0.001134 -0.001955 13 14 15 16 17 18 1 C 0.006651 -0.000220 0.000147 -0.017827 -0.000049 0.000000 2 C -0.059785 0.002708 -0.004100 0.517632 0.000318 -0.000003 3 C -0.054934 -0.011560 0.004941 0.532379 -0.020725 0.001496 4 C 0.009273 -0.000427 -0.000064 -0.025363 -0.001995 -0.000040 5 C -0.000058 0.000027 -0.000011 -0.042899 0.000001 0.000000 6 H -0.000159 0.000003 -0.000005 0.003552 0.000001 0.000000 7 H -0.008463 0.000094 0.006099 -0.038965 -0.000006 0.000000 8 H -0.000184 0.000002 0.000003 0.005739 0.000094 0.000001 9 H 0.000009 0.000000 0.000000 0.000980 0.000000 0.000000 10 C -0.032011 -0.001282 0.000166 -0.081144 0.116214 -0.049651 11 H 0.000375 0.000023 0.000005 0.003540 -0.015727 0.001720 12 H 0.001640 0.004101 -0.000096 -0.002525 -0.028604 0.009082 13 C 5.071349 0.345143 0.376381 0.317866 0.003511 -0.001544 14 H 0.345143 0.586975 -0.037993 -0.027450 -0.001606 0.008102 15 H 0.376381 -0.037993 0.546295 -0.040004 0.001551 -0.000076 16 C 0.317866 -0.027450 -0.040004 4.818176 -0.005487 0.000281 17 S 0.003511 -0.001606 0.001551 -0.005487 14.670258 0.320043 18 O -0.001544 0.008102 -0.000076 0.000281 0.320043 8.327399 19 O 0.185394 -0.040411 -0.027347 -0.052016 0.028501 -0.033057 19 1 C -0.000052 2 C 0.000338 3 C 0.003770 4 C 0.000613 5 C -0.000014 6 H 0.000001 7 H 0.000054 8 H 0.000012 9 H 0.000000 10 C -0.016294 11 H 0.001134 12 H -0.001955 13 C 0.185394 14 H -0.040411 15 H -0.027347 16 C -0.052016 17 S 0.028501 18 O -0.033057 19 O 8.487444 Mulliken charges: 1 1 C -0.126762 2 C -0.185294 3 C 0.143585 4 C -0.180671 5 C -0.125235 6 H 0.137345 7 H 0.134475 8 H 0.132376 9 H 0.137277 10 C -0.610015 11 H 0.189357 12 H 0.218759 13 C -0.160455 14 H 0.173771 15 H 0.174108 16 C 0.133536 17 S 0.933709 18 O -0.583752 19 O -0.536115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010583 2 C -0.050818 3 C 0.143585 4 C -0.048294 5 C 0.012042 10 C -0.201898 13 C 0.187423 16 C 0.133536 17 S 0.933709 18 O -0.583752 19 O -0.536115 APT charges: 1 1 C -0.018570 2 C -0.016422 3 C 0.008048 4 C -0.033381 5 C -0.009850 6 H 0.018510 7 H 0.019873 8 H 0.019236 9 H 0.016935 10 C -0.051856 11 H 0.005321 12 H -0.015460 13 C 0.466574 14 H -0.029543 15 H -0.017978 16 C -0.058256 17 S 1.184255 18 O -0.697737 19 O -0.789700 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000060 2 C 0.003451 3 C 0.008048 4 C -0.014145 5 C 0.007086 10 C -0.061995 13 C 0.419053 16 C -0.058256 17 S 1.184255 18 O -0.697737 19 O -0.789700 Electronic spatial extent (au): = 1953.4817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0755 Y= -0.6648 Z= 0.1732 Tot= 4.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2888 YY= -61.8847 ZZ= -72.7900 XY= 1.6062 XZ= 1.5160 YZ= 2.4155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3009 YY= 9.1031 ZZ= -1.8021 XY= 1.6062 XZ= 1.5160 YZ= 2.4155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.6608 YYY= 2.4515 ZZZ= 1.0677 XYY= -1.3617 XXY= 0.4846 XXZ= -16.7005 XZZ= -12.3936 YZZ= 0.6004 YYZ= 1.3434 XYZ= -1.6471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1900.1284 YYYY= -498.1392 ZZZZ= -145.5521 XXXY= -9.6357 XXXZ= 27.4277 YYYX= 5.1396 YYYZ= 4.5184 ZZZX= -3.0884 ZZZY= -2.8244 XXYY= -377.1330 XXZZ= -356.0602 YYZZ= -121.3743 XXYZ= 7.5501 YYXZ= -5.1132 ZZXY= 0.2174 N-N= 6.993404243743D+02 E-N=-3.415294612779D+03 KE= 8.525936353847D+02 Exact polarizability: 142.300 1.843 106.027 -7.087 2.693 54.058 Approx polarizability: 218.174 3.506 183.345 -18.177 2.041 90.928 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 --- -6.1074 -3.3014 -0.0021 -0.0019 -0.0013 3.1922 Low frequencies --- 64.3183 131.6716 175.2229 Diagonal vibrational polarizability: 23.6771521 11.8478982 17.2645223 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 -- 64.3182 131.6715 175.2228 Red. masses -- 5.7659 6.4327 3.3512 Frc consts -- 0.0141 0.0657 0.0606 IR Inten -- 3.2498 2.4571 1.8458 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.20 0.08 -0.07 0.08 0.05 -0.05 0.16 2 6 -0.02 0.00 0.10 0.08 -0.01 -0.15 0.08 0.00 0.15 3 6 0.00 -0.03 -0.15 0.02 0.04 -0.15 -0.01 0.07 -0.07 4 6 0.04 0.01 -0.07 0.03 -0.02 0.08 -0.06 0.03 -0.19 5 6 0.05 0.03 0.11 0.06 -0.07 0.23 -0.03 -0.03 -0.10 6 1 0.02 0.05 0.34 0.11 -0.10 0.17 0.09 -0.10 0.32 7 1 -0.05 0.00 0.16 0.11 -0.02 -0.22 0.15 -0.02 0.28 8 1 0.07 0.01 -0.13 0.00 -0.02 0.18 -0.13 0.05 -0.30 9 1 0.08 0.05 0.18 0.07 -0.12 0.45 -0.06 -0.05 -0.17 10 6 0.01 -0.11 -0.23 0.01 0.06 -0.14 0.01 0.11 0.12 11 1 0.05 -0.05 -0.45 -0.01 0.07 -0.18 -0.02 0.04 0.35 12 1 0.07 -0.35 -0.20 0.07 0.00 -0.12 0.10 0.32 0.14 13 6 -0.04 -0.03 -0.14 0.09 0.09 -0.06 0.03 0.09 -0.13 14 1 -0.08 0.00 -0.16 0.32 0.15 0.07 0.06 0.25 -0.09 15 1 -0.03 -0.03 -0.17 0.11 0.07 -0.12 0.04 0.06 -0.30 16 6 -0.03 -0.03 -0.07 0.05 0.04 -0.22 0.03 0.06 -0.03 17 16 -0.09 0.01 0.05 -0.06 0.05 0.01 0.00 -0.06 0.04 18 8 0.16 0.16 0.28 -0.06 -0.28 0.03 -0.06 -0.07 -0.01 19 8 0.00 -0.07 -0.16 -0.19 0.16 0.18 -0.02 -0.04 -0.03 4 5 6 A A A Frequencies -- 258.7629 302.7422 346.3948 Red. masses -- 5.1966 3.1325 4.0181 Frc consts -- 0.2050 0.1692 0.2841 IR Inten -- 4.0562 0.6274 3.5683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.07 -0.07 -0.03 0.07 0.08 -0.06 -0.06 2 6 -0.01 -0.01 0.07 -0.07 0.01 -0.09 0.16 0.07 -0.03 3 6 -0.07 0.08 0.13 -0.03 0.01 -0.10 0.00 0.18 -0.03 4 6 -0.14 0.02 0.09 -0.07 -0.03 -0.09 -0.09 0.08 0.03 5 6 -0.14 -0.07 -0.06 -0.05 -0.03 0.08 -0.03 -0.06 0.05 6 1 -0.08 -0.12 -0.20 -0.04 -0.05 0.19 0.12 -0.16 -0.11 7 1 0.07 -0.02 0.05 -0.05 0.01 -0.10 0.28 0.05 -0.05 8 1 -0.24 0.03 0.09 -0.09 -0.02 -0.09 -0.20 0.09 0.05 9 1 -0.19 -0.10 -0.18 -0.02 -0.03 0.21 -0.09 -0.15 0.11 10 6 -0.03 -0.02 -0.10 0.00 0.10 0.09 0.00 0.10 -0.10 11 1 0.09 0.04 -0.31 -0.09 0.02 0.40 0.16 0.10 -0.13 12 1 -0.18 -0.23 -0.13 0.03 0.44 0.07 0.00 -0.01 -0.09 13 6 -0.01 0.18 -0.07 -0.09 -0.09 0.10 -0.05 -0.08 0.13 14 1 -0.10 0.39 -0.09 -0.10 -0.39 0.05 -0.10 -0.44 0.06 15 1 0.07 0.14 -0.26 -0.18 -0.03 0.39 -0.34 0.01 0.38 16 6 -0.05 0.08 0.13 -0.05 0.01 -0.09 0.10 0.16 0.04 17 16 0.09 0.01 -0.04 0.09 0.00 -0.04 -0.10 -0.04 -0.01 18 8 0.22 -0.23 0.12 0.18 -0.01 0.05 -0.05 -0.04 0.04 19 8 0.04 0.06 -0.07 -0.01 0.05 -0.02 0.13 -0.15 -0.05 7 8 9 A A A Frequencies -- 358.7445 403.3367 461.1780 Red. masses -- 4.1158 5.3142 4.0980 Frc consts -- 0.3121 0.5094 0.5135 IR Inten -- 6.9817 5.6607 4.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 0.04 -0.09 -0.06 0.09 -0.06 0.13 2 6 0.02 -0.03 0.12 0.10 -0.03 0.19 0.03 -0.03 -0.18 3 6 0.06 -0.08 0.04 0.07 0.08 -0.01 0.09 0.01 0.29 4 6 0.12 -0.05 0.10 0.05 -0.01 0.18 0.04 0.03 -0.15 5 6 0.08 0.03 -0.08 0.03 -0.08 -0.13 0.09 -0.05 -0.02 6 1 0.01 0.09 -0.12 0.04 -0.09 -0.13 0.09 -0.05 0.22 7 1 -0.02 -0.03 0.22 0.24 -0.05 0.41 0.06 -0.02 -0.51 8 1 0.19 -0.07 0.17 -0.02 -0.02 0.40 -0.05 0.07 -0.49 9 1 0.09 0.08 -0.19 -0.01 -0.10 -0.28 0.06 -0.07 -0.12 10 6 -0.04 0.14 0.05 0.10 0.03 -0.03 0.07 -0.04 0.06 11 1 -0.21 0.05 0.41 0.17 0.03 -0.05 0.17 0.01 -0.11 12 1 -0.11 0.55 0.00 0.08 0.00 -0.03 -0.15 -0.19 0.00 13 6 0.00 -0.10 -0.04 -0.15 -0.03 -0.02 -0.10 -0.01 -0.01 14 1 -0.07 -0.20 -0.09 -0.04 -0.21 0.02 -0.16 -0.06 -0.05 15 1 0.02 -0.09 0.10 -0.28 0.01 0.11 -0.12 0.01 0.05 16 6 0.03 -0.08 0.02 -0.01 0.08 -0.08 0.01 0.03 0.13 17 16 -0.13 0.10 -0.07 0.02 -0.10 -0.04 -0.05 0.02 -0.05 18 8 0.03 -0.16 0.12 0.07 0.17 -0.03 0.02 0.00 0.02 19 8 0.00 0.04 -0.13 -0.30 0.08 0.06 -0.14 0.07 -0.06 10 11 12 A A A Frequencies -- 484.7669 513.7275 602.8646 Red. masses -- 3.8405 3.9180 5.7491 Frc consts -- 0.5317 0.6092 1.2311 IR Inten -- 13.4928 0.3860 10.2320 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.03 0.06 0.05 0.17 0.27 0.02 -0.11 2 6 0.03 0.01 -0.02 0.05 0.07 -0.06 0.09 -0.20 0.02 3 6 -0.04 -0.01 0.01 -0.07 -0.01 0.15 -0.22 -0.01 -0.07 4 6 -0.02 0.03 -0.04 -0.08 0.03 0.11 -0.01 0.25 -0.03 5 6 0.00 0.04 0.06 -0.13 0.10 -0.17 0.13 0.06 0.05 6 1 0.03 0.03 -0.11 0.13 -0.05 0.40 0.22 0.14 -0.08 7 1 -0.02 0.02 -0.11 -0.02 0.07 0.01 0.05 -0.20 0.18 8 1 0.01 0.04 -0.13 0.00 0.02 0.17 0.11 0.23 0.07 9 1 -0.02 0.01 0.10 -0.19 0.07 -0.37 -0.02 -0.19 0.21 10 6 -0.08 0.02 -0.04 -0.10 -0.07 0.03 -0.21 -0.19 0.13 11 1 -0.04 -0.10 0.37 0.00 -0.03 -0.13 -0.23 -0.20 0.14 12 1 -0.20 0.43 -0.11 -0.26 -0.22 -0.01 -0.19 -0.13 0.13 13 6 0.10 0.04 0.03 0.12 -0.10 -0.02 -0.05 0.09 0.05 14 1 0.20 0.41 0.12 0.29 -0.33 0.04 -0.11 -0.10 0.00 15 1 0.16 -0.04 -0.38 -0.01 -0.05 0.15 -0.07 0.12 0.25 16 6 0.05 -0.02 0.11 0.06 -0.01 -0.24 -0.06 -0.02 -0.03 17 16 -0.08 -0.08 -0.14 0.00 0.01 -0.03 0.01 -0.05 0.00 18 8 0.15 0.10 0.05 0.05 0.00 0.01 0.02 -0.01 0.02 19 8 -0.05 -0.11 0.20 0.02 -0.03 0.05 0.02 0.14 -0.08 13 14 15 A A A Frequencies -- 616.6067 642.4461 676.8481 Red. masses -- 4.7614 5.6077 6.6086 Frc consts -- 1.0666 1.3637 1.7838 IR Inten -- 23.2995 28.2058 49.7478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.12 0.11 -0.01 0.05 0.01 0.01 -0.16 2 6 -0.11 -0.11 -0.09 -0.01 -0.13 -0.05 0.07 0.03 0.12 3 6 0.02 0.04 -0.06 -0.05 0.00 0.03 -0.02 0.00 0.05 4 6 0.10 0.05 0.10 0.05 0.08 0.04 -0.06 0.05 -0.12 5 6 0.13 -0.08 -0.17 0.11 0.01 -0.05 -0.03 -0.01 0.13 6 1 -0.08 0.06 0.42 0.05 0.12 0.01 0.04 -0.06 -0.15 7 1 0.03 -0.13 0.05 -0.06 -0.12 -0.19 0.13 0.02 0.36 8 1 0.04 0.04 0.36 0.07 0.08 -0.09 -0.06 0.04 -0.05 9 1 0.14 -0.06 -0.18 0.04 -0.05 -0.20 -0.03 -0.08 0.38 10 6 0.09 -0.09 0.03 -0.24 0.27 -0.17 0.11 -0.19 0.19 11 1 0.12 -0.15 0.25 -0.43 0.32 -0.29 0.18 -0.15 0.04 12 1 0.06 0.16 0.00 -0.14 0.08 -0.12 0.00 -0.24 0.15 13 6 -0.10 0.19 0.12 -0.12 -0.07 -0.04 -0.07 -0.08 -0.08 14 1 -0.09 0.29 0.13 -0.12 0.05 -0.03 0.00 -0.09 -0.06 15 1 -0.16 0.17 -0.07 -0.19 -0.09 -0.22 -0.29 -0.08 -0.25 16 6 -0.16 0.09 -0.09 -0.05 -0.05 0.05 0.01 0.03 -0.11 17 16 -0.05 0.06 -0.05 0.14 0.07 0.08 0.03 0.24 -0.04 18 8 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.05 -0.05 -0.03 19 8 0.14 -0.13 0.08 -0.09 -0.22 0.06 -0.13 -0.26 0.07 16 17 18 A A A Frequencies -- 756.8394 766.2424 779.7026 Red. masses -- 4.3877 1.5356 2.4542 Frc consts -- 1.4808 0.5312 0.8791 IR Inten -- 8.5836 31.5014 11.6151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 -0.11 0.01 -0.02 0.07 -0.01 0.00 -0.04 2 6 -0.10 -0.08 0.12 -0.03 -0.07 0.04 -0.07 -0.14 -0.04 3 6 0.05 0.05 0.24 -0.03 0.04 -0.05 -0.02 0.07 0.01 4 6 0.04 0.07 -0.11 -0.02 0.09 0.06 -0.05 0.16 0.00 5 6 0.13 -0.07 0.11 -0.01 0.00 0.05 -0.04 0.03 -0.06 6 1 -0.22 0.15 -0.11 -0.10 0.08 -0.53 0.01 0.06 0.44 7 1 -0.03 -0.10 0.36 -0.11 -0.05 -0.39 -0.12 -0.15 0.21 8 1 -0.10 0.11 -0.40 -0.11 0.13 -0.30 -0.07 0.14 0.38 9 1 0.16 -0.01 0.01 -0.13 -0.01 -0.53 -0.06 -0.13 0.45 10 6 -0.05 0.13 -0.02 0.09 -0.02 0.00 0.14 0.08 -0.01 11 1 0.08 0.18 -0.21 0.13 -0.06 0.11 0.27 0.10 -0.09 12 1 -0.25 -0.13 -0.06 0.15 0.09 0.01 0.14 -0.02 0.00 13 6 0.08 0.01 -0.01 0.04 -0.05 -0.03 0.09 -0.12 -0.03 14 1 0.26 -0.16 0.07 0.07 -0.09 -0.01 0.06 -0.01 -0.03 15 1 0.03 0.05 0.12 0.05 -0.04 0.03 0.25 -0.16 -0.08 16 6 -0.08 0.03 -0.26 -0.02 -0.02 -0.01 -0.02 -0.08 0.08 17 16 -0.02 -0.06 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 18 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.09 0.02 0.04 0.00 0.00 0.01 -0.02 0.01 -0.01 19 20 21 A A A Frequencies -- 864.8028 892.8624 901.3686 Red. masses -- 2.2768 2.1600 1.6898 Frc consts -- 1.0032 1.0145 0.8089 IR Inten -- 3.1133 8.2752 1.5562 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 -0.07 0.11 0.05 0.05 0.01 0.01 0.00 2 6 0.02 -0.08 -0.06 0.01 -0.09 0.07 -0.01 0.00 -0.08 3 6 0.02 -0.05 0.08 0.02 -0.04 0.03 -0.01 0.02 -0.09 4 6 -0.04 -0.05 0.05 -0.04 -0.08 -0.10 0.01 -0.03 0.05 5 6 -0.11 0.08 0.07 -0.08 0.07 0.00 0.01 0.00 0.05 6 1 0.18 -0.05 0.24 0.06 0.05 -0.42 0.01 0.02 0.05 7 1 -0.02 -0.09 0.49 -0.15 -0.05 -0.39 0.04 -0.02 0.44 8 1 -0.01 -0.02 -0.49 0.15 -0.15 0.50 -0.02 -0.01 -0.25 9 1 -0.21 0.02 -0.19 -0.08 0.03 0.17 -0.03 0.05 -0.39 10 6 0.11 0.01 -0.11 0.06 0.11 0.04 -0.01 0.08 0.14 11 1 0.07 -0.09 0.23 0.13 0.19 -0.26 0.07 0.23 -0.40 12 1 0.11 0.31 -0.13 0.04 -0.21 0.06 0.08 -0.46 0.20 13 6 -0.06 0.07 0.05 -0.06 0.07 0.06 0.00 -0.01 0.05 14 1 -0.12 0.11 0.03 -0.06 0.13 0.06 -0.05 0.16 0.04 15 1 -0.04 0.05 -0.01 -0.05 0.06 -0.01 0.11 -0.06 -0.11 16 6 -0.03 -0.04 -0.06 -0.03 -0.04 -0.08 0.01 -0.03 0.02 17 16 0.01 0.00 0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.04 18 8 -0.03 0.01 0.00 0.01 0.00 0.00 0.04 0.00 0.00 19 8 0.01 -0.01 -0.02 0.03 -0.02 0.01 -0.01 -0.01 -0.01 22 23 24 A A A Frequencies -- 949.2676 955.1106 990.5054 Red. masses -- 2.0357 2.9381 1.2714 Frc consts -- 1.0808 1.5791 0.7349 IR Inten -- 58.3397 57.2131 0.1297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.08 -0.03 0.00 -0.05 -0.01 0.01 -0.09 2 6 -0.01 0.01 -0.08 0.00 -0.04 0.09 0.00 0.00 0.05 3 6 0.00 -0.01 0.04 -0.02 -0.02 -0.03 0.00 0.00 -0.01 4 6 -0.01 0.03 -0.10 0.02 -0.02 0.09 -0.01 0.00 -0.05 5 6 0.02 -0.01 0.06 0.00 0.02 -0.06 0.01 -0.01 0.10 6 1 -0.10 0.04 -0.41 -0.01 0.02 0.29 0.08 -0.05 0.59 7 1 0.09 -0.02 0.49 -0.08 -0.01 -0.50 -0.05 0.02 -0.34 8 1 0.08 -0.02 0.56 -0.04 0.03 -0.50 0.05 -0.03 0.36 9 1 -0.02 0.04 -0.32 0.08 0.02 0.34 -0.08 0.05 -0.60 10 6 0.00 -0.02 -0.05 0.00 0.02 0.02 0.00 0.00 0.00 11 1 -0.03 -0.06 0.10 0.00 0.05 -0.08 -0.01 0.00 -0.01 12 1 -0.07 0.13 -0.08 0.08 -0.09 0.05 0.00 0.01 0.00 13 6 0.12 0.05 0.11 0.18 0.13 0.17 0.01 0.01 0.00 14 1 0.03 -0.01 0.04 0.11 -0.09 0.09 0.01 -0.02 0.00 15 1 0.09 0.04 0.08 0.04 0.16 0.22 -0.01 0.01 0.03 16 6 0.01 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.01 17 16 0.02 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.10 -0.05 -0.10 -0.14 -0.10 -0.14 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1020.9410 1069.2781 1126.4307 Red. masses -- 1.9287 2.2672 1.9753 Frc consts -- 1.1845 1.5273 1.4767 IR Inten -- 5.3709 0.5514 103.9143 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.15 0.13 -0.01 -0.01 0.04 0.00 2 6 0.03 0.11 0.04 -0.08 0.08 0.01 0.03 -0.10 -0.01 3 6 0.00 0.01 0.02 -0.04 0.03 0.00 -0.01 0.09 -0.04 4 6 -0.01 0.06 0.01 -0.10 -0.11 0.00 -0.01 -0.11 0.00 5 6 0.02 -0.06 -0.01 0.12 -0.14 -0.03 0.00 0.04 0.00 6 1 0.07 -0.10 -0.01 0.06 0.38 0.02 -0.12 0.27 0.05 7 1 -0.02 0.13 -0.18 -0.52 0.13 0.11 0.24 -0.13 -0.07 8 1 -0.11 0.07 -0.01 -0.54 -0.08 0.07 -0.10 -0.10 -0.03 9 1 -0.05 -0.17 0.03 0.03 -0.29 -0.04 0.21 0.31 -0.01 10 6 0.00 -0.01 -0.02 0.02 0.00 -0.01 -0.02 -0.02 0.02 11 1 -0.02 -0.03 0.04 0.15 -0.02 0.04 0.41 -0.06 0.07 12 1 -0.03 0.05 -0.03 -0.04 0.02 -0.03 -0.60 0.04 -0.17 13 6 -0.06 -0.11 0.15 0.04 0.02 -0.02 0.00 -0.06 0.02 14 1 -0.20 0.56 0.15 0.06 -0.12 -0.03 -0.03 0.07 0.01 15 1 0.43 -0.29 -0.40 -0.02 0.04 0.10 0.07 -0.10 -0.13 16 6 -0.03 -0.04 -0.10 -0.03 0.00 0.02 0.00 0.05 0.00 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.03 18 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.11 0.01 0.10 19 8 0.00 0.03 -0.06 -0.01 -0.01 0.00 -0.01 0.01 -0.01 28 29 30 A A A Frequencies -- 1149.4964 1173.0368 1196.3541 Red. masses -- 2.7827 1.5514 1.1003 Frc consts -- 2.1664 1.2578 0.9278 IR Inten -- 82.3349 25.5296 0.0515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 -0.01 0.00 -0.02 0.05 0.01 2 6 -0.04 0.10 0.01 0.01 0.04 0.00 0.03 0.00 0.00 3 6 -0.02 -0.08 -0.03 -0.08 -0.01 -0.03 0.00 -0.01 0.00 4 6 0.05 0.09 0.01 0.04 0.00 0.00 0.02 -0.01 0.00 5 6 -0.02 -0.05 0.00 0.00 -0.02 0.00 -0.03 -0.05 0.00 6 1 0.16 -0.39 -0.05 0.05 -0.15 -0.02 -0.24 0.56 0.08 7 1 -0.38 0.14 0.07 -0.07 0.05 0.00 0.33 -0.03 -0.05 8 1 0.35 0.07 -0.06 0.33 -0.03 -0.07 0.32 -0.04 -0.05 9 1 -0.26 -0.36 0.00 -0.02 -0.05 -0.01 -0.37 -0.50 0.00 10 6 0.05 0.05 0.03 0.01 0.04 0.00 0.00 0.00 0.00 11 1 0.12 0.09 -0.13 0.69 -0.04 0.11 -0.03 0.01 -0.01 12 1 -0.29 0.01 -0.08 -0.53 0.01 -0.16 0.02 0.00 0.00 13 6 0.00 0.07 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 14 1 -0.02 -0.12 -0.06 -0.06 -0.01 -0.04 0.00 0.00 0.00 15 1 -0.19 0.12 0.10 0.05 0.02 0.08 0.01 0.00 0.00 16 6 0.02 -0.08 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 17 16 0.08 -0.01 -0.08 -0.03 0.01 0.06 0.00 0.00 0.00 18 8 -0.16 0.02 0.16 0.07 -0.01 -0.09 0.00 0.00 0.00 19 8 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1212.2210 1237.9734 1248.2658 Red. masses -- 2.1719 1.5469 1.2697 Frc consts -- 1.8804 1.3968 1.1656 IR Inten -- 3.3363 9.1386 2.7254 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.01 0.05 0.00 -0.01 0.01 0.01 0.00 2 6 -0.08 -0.03 0.01 -0.02 0.02 0.00 0.03 0.03 0.00 3 6 0.15 0.10 -0.05 -0.05 0.04 0.04 -0.03 -0.04 -0.01 4 6 0.07 -0.04 -0.01 0.03 -0.06 -0.01 -0.02 0.01 0.01 5 6 -0.08 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.00 6 1 0.19 -0.26 -0.04 0.13 -0.19 -0.03 0.02 -0.02 -0.01 7 1 -0.26 -0.01 0.04 0.09 0.02 0.00 0.37 0.00 -0.05 8 1 0.18 -0.04 -0.06 0.36 -0.10 -0.03 -0.19 0.03 0.01 9 1 -0.28 -0.24 0.01 0.02 0.01 0.00 0.07 0.08 0.00 10 6 -0.01 -0.05 0.04 -0.08 0.02 -0.03 0.08 0.01 0.02 11 1 -0.43 0.02 -0.11 0.37 -0.09 0.20 -0.26 0.09 -0.16 12 1 -0.49 0.06 -0.11 0.58 -0.13 0.18 -0.21 0.09 -0.08 13 6 0.05 -0.05 -0.01 0.04 -0.03 -0.02 0.01 0.03 -0.04 14 1 0.15 -0.03 0.04 -0.11 -0.06 -0.11 -0.40 -0.05 -0.27 15 1 0.24 -0.08 0.04 0.35 -0.06 0.16 0.49 0.02 0.39 16 6 -0.11 0.13 0.03 -0.12 0.07 0.01 -0.07 -0.02 -0.01 17 16 -0.01 0.00 0.02 0.02 0.01 -0.02 0.00 -0.01 0.00 18 8 0.03 0.00 -0.03 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.03 0.04 34 35 36 A A A Frequencies -- 1266.9862 1330.0625 1358.8952 Red. masses -- 2.0240 1.3791 3.6176 Frc consts -- 1.9143 1.4374 3.9359 IR Inten -- 0.3128 2.4487 2.9457 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.01 -0.04 0.00 -0.07 0.16 0.02 2 6 -0.03 0.05 0.00 0.02 -0.02 0.00 0.20 -0.02 -0.03 3 6 -0.16 -0.08 0.02 -0.08 0.05 0.02 -0.11 0.21 0.04 4 6 -0.05 -0.03 0.01 -0.05 -0.02 0.01 0.15 -0.02 -0.02 5 6 0.06 0.01 -0.01 0.01 -0.03 0.00 -0.10 -0.17 0.00 6 1 0.09 -0.09 -0.02 -0.11 0.20 0.03 0.04 -0.09 0.00 7 1 0.38 0.02 -0.03 -0.49 0.03 0.06 -0.28 0.03 0.03 8 1 0.26 -0.07 -0.05 0.53 -0.09 -0.08 0.07 -0.01 0.00 9 1 0.14 0.10 -0.01 0.16 0.17 -0.01 0.22 0.25 0.00 10 6 0.13 0.03 0.00 0.06 -0.02 0.00 0.04 -0.03 0.00 11 1 -0.22 0.12 -0.19 -0.27 0.05 -0.12 -0.32 0.03 -0.10 12 1 -0.07 0.13 -0.07 0.02 0.12 -0.02 0.09 0.15 0.00 13 6 0.03 -0.06 0.00 0.03 -0.03 0.01 -0.08 0.04 -0.03 14 1 0.55 -0.04 0.29 -0.41 0.09 -0.20 0.51 -0.06 0.27 15 1 -0.25 -0.06 -0.26 -0.01 -0.03 -0.04 0.19 0.03 0.18 16 6 -0.12 0.08 0.04 0.08 0.07 -0.03 -0.08 -0.17 0.02 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.01 0.02 -0.03 0.00 0.01 0.02 0.01 -0.02 -0.02 37 38 39 A A A Frequencies -- 1385.3493 1479.0075 1505.9754 Red. masses -- 1.5262 1.1331 2.2859 Frc consts -- 1.7258 1.4604 3.0545 IR Inten -- 5.5957 4.2681 9.1442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.01 -0.01 0.01 0.00 0.12 -0.11 -0.02 2 6 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.02 0.09 0.00 3 6 0.02 -0.04 -0.01 0.00 0.01 0.01 0.12 -0.05 -0.02 4 6 -0.08 0.02 0.01 0.00 -0.02 0.00 -0.01 0.09 0.01 5 6 0.03 0.03 0.00 0.03 0.02 0.00 -0.14 -0.10 0.01 6 1 -0.11 0.21 0.03 0.04 -0.10 -0.01 -0.15 0.55 0.06 7 1 -0.15 0.02 0.04 0.05 -0.02 0.00 -0.03 0.11 0.01 8 1 0.18 -0.01 -0.02 -0.03 -0.02 0.00 0.10 0.10 -0.01 9 1 0.05 0.06 0.00 -0.07 -0.11 0.00 0.31 0.52 0.01 10 6 0.00 0.00 0.00 -0.05 -0.06 0.04 -0.05 -0.01 0.02 11 1 0.05 -0.01 0.02 0.27 0.12 -0.59 0.20 0.04 -0.19 12 1 0.00 -0.01 0.00 0.18 0.68 0.04 0.01 0.20 0.02 13 6 -0.13 0.03 -0.03 0.00 -0.01 0.00 0.04 0.00 0.00 14 1 0.50 0.03 0.29 0.01 0.11 0.02 0.00 -0.03 -0.02 15 1 0.62 -0.03 0.33 -0.03 0.02 0.10 -0.16 0.03 -0.03 16 6 0.09 0.03 0.01 0.03 0.00 -0.01 -0.13 -0.05 0.01 17 16 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1527.5133 1536.7471 1639.2182 Red. masses -- 1.2035 2.0926 6.0297 Frc consts -- 1.6545 2.9116 9.5460 IR Inten -- 4.8722 9.9775 0.3750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.04 0.07 0.00 -0.06 0.34 0.03 2 6 0.04 -0.01 -0.01 -0.14 0.01 0.02 -0.02 -0.16 -0.01 3 6 -0.02 -0.04 0.00 0.08 0.12 0.00 0.06 -0.29 -0.03 4 6 0.04 0.00 -0.01 -0.14 0.01 0.02 -0.03 0.16 0.02 5 6 -0.01 0.02 0.00 0.03 -0.07 -0.01 -0.10 -0.31 -0.01 6 1 -0.04 0.05 0.01 0.16 -0.18 -0.03 0.26 -0.37 -0.06 7 1 -0.13 0.01 0.02 0.48 -0.06 -0.06 0.03 -0.18 -0.01 8 1 -0.14 0.02 0.02 0.49 -0.05 -0.07 0.14 0.15 0.00 9 1 -0.05 -0.02 0.00 0.18 0.11 -0.01 0.34 0.26 -0.02 10 6 0.01 0.02 -0.01 0.00 -0.02 0.00 -0.02 0.03 0.00 11 1 0.01 -0.01 0.07 -0.15 -0.04 0.09 0.20 0.02 -0.06 12 1 -0.01 -0.09 0.00 -0.05 -0.08 -0.01 -0.01 0.01 0.01 13 6 0.03 -0.08 -0.04 0.01 0.00 -0.01 -0.02 -0.03 0.00 14 1 0.05 0.70 0.08 0.00 0.33 0.03 -0.02 0.03 0.01 15 1 -0.28 0.09 0.58 -0.26 0.10 0.28 0.18 -0.06 -0.02 16 6 -0.02 0.04 0.00 0.06 -0.14 -0.02 0.10 0.27 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1666.9191 3045.7407 3056.7740 Red. masses -- 6.0233 1.0677 1.0621 Frc consts -- 9.8608 5.8357 5.8470 IR Inten -- 0.8102 23.0614 5.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.35 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.22 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.20 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.45 0.06 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.41 -0.06 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 9 1 -0.03 -0.26 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.03 0.03 -0.06 11 1 0.10 0.00 -0.02 0.00 -0.02 -0.01 -0.03 -0.44 -0.15 12 1 -0.06 0.00 0.00 -0.01 0.00 0.04 -0.26 0.08 0.84 13 6 0.04 0.00 0.00 0.03 -0.01 -0.06 0.00 0.00 0.00 14 1 0.04 -0.04 -0.01 -0.44 -0.11 0.84 0.02 0.01 -0.04 15 1 -0.12 0.02 -0.03 0.06 0.27 -0.06 0.00 -0.02 0.00 16 6 -0.27 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3124.7218 3132.5079 3180.1332 Red. masses -- 1.1028 1.0987 1.0864 Frc consts -- 6.3440 6.3518 6.4733 IR Inten -- 5.3739 12.0874 8.4541 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.15 0.03 7 1 0.00 0.00 0.00 0.00 -0.04 0.00 0.06 0.55 0.02 8 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.07 0.60 0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.24 -0.06 10 6 0.01 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.85 0.25 0.00 -0.05 -0.02 0.00 0.02 0.00 12 1 -0.13 0.02 0.43 0.01 0.00 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.08 0.03 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.13 0.02 -0.23 0.00 0.00 0.00 15 1 0.01 0.05 -0.01 0.16 0.93 -0.16 0.00 0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3184.3456 3197.5447 3211.4007 Red. masses -- 1.0891 1.0921 1.0972 Frc consts -- 6.5066 6.5788 6.6672 IR Inten -- 1.3917 23.8388 23.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.06 -0.03 0.01 2 6 -0.01 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.05 0.00 -0.01 -0.04 0.00 0.00 0.02 0.00 5 6 0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.05 0.04 0.01 6 1 -0.22 -0.10 0.02 0.52 0.23 -0.05 0.62 0.28 -0.06 7 1 0.08 0.69 0.03 0.04 0.38 0.01 0.02 0.23 0.01 8 1 -0.07 -0.63 -0.04 0.05 0.40 0.03 -0.03 -0.22 -0.01 9 1 -0.17 0.13 0.03 -0.48 0.35 0.09 0.51 -0.38 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 727.563402689.822203207.57495 X 0.99998 -0.00025 -0.00661 Y 0.00033 0.99993 0.01163 Z 0.00661 -0.01163 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11905 0.03220 0.02700 Rotational constants (GHZ): 2.48053 0.67095 0.56265 Zero-point vibrational energy 383763.1 (Joules/Mol) 91.72157 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.54 189.45 252.11 372.30 435.58 (Kelvin) 498.38 516.15 580.31 663.53 697.47 739.14 867.39 887.16 924.34 973.83 1088.92 1102.45 1121.82 1244.26 1284.63 1296.87 1365.78 1374.19 1425.11 1468.90 1538.45 1620.68 1653.87 1687.74 1721.28 1744.11 1781.17 1795.97 1822.91 1913.66 1955.14 1993.21 2127.96 2166.76 2197.75 2211.03 2358.47 2398.32 4382.14 4398.01 4495.77 4506.97 4575.50 4581.56 4600.55 4620.48 Zero-point correction= 0.146168 (Hartree/Particle) Thermal correction to Energy= 0.155081 Thermal correction to Enthalpy= 0.156025 Thermal correction to Gibbs Free Energy= 0.111747 Sum of electronic and zero-point Energies= -858.103624 Sum of electronic and thermal Energies= -858.094711 Sum of electronic and thermal Enthalpies= -858.093767 Sum of electronic and thermal Free Energies= -858.138045 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.315 35.407 93.192 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.219 Vibrational 95.537 29.445 21.708 Vibration 1 0.597 1.971 4.320 Vibration 2 0.612 1.922 2.921 Vibration 3 0.627 1.873 2.379 Vibration 4 0.668 1.748 1.670 Vibration 5 0.694 1.669 1.402 Vibration 6 0.724 1.583 1.183 Vibration 7 0.734 1.557 1.128 Vibration 8 0.769 1.463 0.950 Vibration 9 0.819 1.336 0.763 Vibration 10 0.841 1.284 0.697 Vibration 11 0.869 1.220 0.625 Vibration 12 0.961 1.026 0.445 Vibration 13 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.398289D-51 -51.399802 -118.352418 Total V=0 0.679981D+16 15.832497 36.455671 Vib (Bot) 0.518742D-65 -65.285048 -150.324379 Vib (Bot) 1 0.320897D+01 0.506366 1.165951 Vib (Bot) 2 0.154764D+01 0.189669 0.436728 Vib (Bot) 3 0.114813D+01 0.059989 0.138131 Vib (Bot) 4 0.751072D+00 -0.124318 -0.286253 Vib (Bot) 5 0.627208D+00 -0.202589 -0.466478 Vib (Bot) 6 0.533870D+00 -0.272565 -0.627603 Vib (Bot) 7 0.511349D+00 -0.291282 -0.670703 Vib (Bot) 8 0.440823D+00 -0.355736 -0.819112 Vib (Bot) 9 0.368453D+00 -0.433618 -0.998443 Vib (Bot) 10 0.343591D+00 -0.463958 -1.068304 Vib (Bot) 11 0.316005D+00 -0.500307 -1.151999 Vib (Bot) 12 0.246954D+00 -0.607384 -1.398554 Vib (Bot) 13 0.238019D+00 -0.623388 -1.435405 Vib (V=0) 0.885626D+02 1.947250 4.483710 Vib (V=0) 1 0.374769D+01 0.573764 1.321140 Vib (V=0) 2 0.212640D+01 0.327645 0.754430 Vib (V=0) 3 0.175227D+01 0.243602 0.560915 Vib (V=0) 4 0.140228D+01 0.146835 0.338100 Vib (V=0) 5 0.130212D+01 0.114650 0.263990 Vib (V=0) 6 0.123145D+01 0.090416 0.208191 Vib (V=0) 7 0.121518D+01 0.084639 0.194890 Vib (V=0) 8 0.116658D+01 0.066913 0.154074 Vib (V=0) 9 0.112109D+01 0.049642 0.114305 Vib (V=0) 10 0.110668D+01 0.044020 0.101360 Vib (V=0) 11 0.109149D+01 0.038019 0.087543 Vib (V=0) 12 0.105766D+01 0.024347 0.056060 Vib (V=0) 13 0.105376D+01 0.022743 0.052367 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.896875D+06 5.952732 13.706672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000562 -0.000004380 0.000006012 2 6 -0.000008455 0.000001326 -0.000004775 3 6 -0.000004093 0.000007801 0.000000058 4 6 -0.000004842 -0.000007142 -0.000000264 5 6 0.000002774 0.000001471 -0.000003284 6 1 0.000001093 -0.000000682 0.000001090 7 1 0.000001771 0.000000585 0.000000950 8 1 0.000001032 0.000000009 -0.000000623 9 1 0.000002146 0.000000937 -0.000001123 10 6 -0.000006726 -0.000007665 -0.000013170 11 1 0.000006650 -0.000004886 0.000001551 12 1 -0.000002130 -0.000001349 0.000002106 13 6 -0.000056227 -0.000021466 -0.000055600 14 1 -0.000001089 0.000000274 0.000008327 15 1 0.000001131 0.000009125 0.000002848 16 6 0.000011890 -0.000001169 0.000002081 17 16 0.000067299 -0.000011197 -0.000040826 18 8 -0.000059476 0.000005090 0.000058162 19 8 0.000046690 0.000033318 0.000036479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067299 RMS 0.000021197 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083476 RMS 0.000011221 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 --- 0.00219 0.00781 0.01146 0.01686 0.01718 Eigenvalues --- 0.01865 0.02015 0.02227 0.02528 0.02731 Eigenvalues --- 0.02794 0.03651 0.04804 0.05682 0.07034 Eigenvalues --- 0.07533 0.07924 0.09468 0.09776 0.11010 Eigenvalues --- 0.11148 0.11834 0.12490 0.12732 0.13451 Eigenvalues --- 0.16033 0.16900 0.19053 0.19111 0.19367 Eigenvalues --- 0.20743 0.20859 0.21674 0.26274 0.28593 Eigenvalues --- 0.29993 0.30752 0.33349 0.33586 0.34409 Eigenvalues --- 0.34999 0.35727 0.35940 0.36026 0.36271 Eigenvalues --- 0.39566 0.41969 0.46470 0.47276 0.51028 Eigenvalues --- 0.54374 Angle between quadratic step and forces= 77.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032198 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63792 0.00001 0.00000 0.00001 0.00001 2.63794 R2 2.63796 0.00000 0.00000 -0.00001 -0.00001 2.63796 R3 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R4 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R5 2.63655 0.00000 0.00000 -0.00001 -0.00001 2.63654 R6 2.64187 0.00000 0.00000 0.00001 0.00001 2.64188 R7 2.83177 0.00000 0.00000 0.00004 0.00004 2.83181 R8 2.65801 0.00000 0.00000 0.00000 0.00000 2.65801 R9 2.63735 0.00000 0.00000 0.00001 0.00001 2.63735 R10 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R11 2.05313 0.00000 0.00000 0.00000 0.00000 2.05314 R12 2.06831 0.00000 0.00000 0.00001 0.00001 2.06832 R13 2.07379 0.00000 0.00000 0.00001 0.00001 2.07380 R14 3.56873 -0.00001 0.00000 -0.00008 -0.00008 3.56865 R15 2.07526 0.00001 0.00000 0.00004 0.00004 2.07529 R16 2.06445 0.00001 0.00000 0.00004 0.00004 2.06448 R17 2.84088 0.00001 0.00000 0.00008 0.00008 2.84096 R18 2.74763 -0.00006 0.00000 -0.00031 -0.00031 2.74733 R19 2.81726 0.00008 0.00000 0.00016 0.00016 2.81742 R20 3.17305 0.00001 0.00000 0.00008 0.00008 3.17313 A1 2.09213 0.00000 0.00000 0.00001 0.00001 2.09214 A2 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A3 2.09734 0.00000 0.00000 -0.00001 -0.00001 2.09732 A4 2.09633 0.00000 0.00000 -0.00002 -0.00002 2.09631 A5 2.09954 0.00000 0.00000 0.00001 0.00001 2.09955 A6 2.08729 0.00000 0.00000 0.00001 0.00001 2.08730 A7 2.13091 -0.00001 0.00000 -0.00012 -0.00012 2.13079 A8 2.08418 0.00000 0.00000 0.00001 0.00001 2.08420 A9 2.06769 0.00000 0.00000 0.00010 0.00010 2.06779 A10 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A11 2.08735 0.00000 0.00000 0.00001 0.00001 2.08736 A12 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A13 2.09517 0.00000 0.00000 -0.00001 -0.00001 2.09516 A14 2.09682 0.00000 0.00000 -0.00001 -0.00001 2.09681 A15 2.09119 0.00000 0.00000 0.00002 0.00002 2.09121 A16 1.96754 0.00000 0.00000 -0.00008 -0.00008 1.96746 A17 1.96088 0.00000 0.00000 -0.00002 -0.00002 1.96086 A18 2.02411 -0.00001 0.00000 0.00002 0.00002 2.02413 A19 1.88786 0.00000 0.00000 0.00000 0.00000 1.88786 A20 1.85247 0.00001 0.00000 0.00009 0.00009 1.85256 A21 1.75447 0.00000 0.00000 0.00001 0.00001 1.75448 A22 1.88972 0.00000 0.00000 -0.00007 -0.00007 1.88965 A23 1.97247 0.00000 0.00000 -0.00006 -0.00006 1.97241 A24 1.90009 0.00000 0.00000 0.00007 0.00007 1.90016 A25 1.96065 0.00000 0.00000 -0.00005 -0.00005 1.96060 A26 1.84396 0.00000 0.00000 0.00009 0.00009 1.84406 A27 1.89183 0.00000 0.00000 0.00003 0.00003 1.89186 A28 2.09365 0.00000 0.00000 -0.00002 -0.00002 2.09364 A29 2.14818 0.00000 0.00000 0.00000 0.00000 2.14818 A30 2.03841 0.00000 0.00000 0.00002 0.00002 2.03842 A31 1.79612 0.00000 0.00000 0.00001 0.00001 1.79613 A32 1.70038 0.00001 0.00000 0.00007 0.00007 1.70045 A33 1.93739 0.00000 0.00000 -0.00005 -0.00005 1.93734 A34 2.04271 0.00000 0.00000 -0.00013 -0.00013 2.04258 D1 -3.10864 0.00000 0.00000 0.00003 0.00003 -3.10861 D2 0.02492 0.00000 0.00000 0.00010 0.00010 0.02502 D3 0.01555 0.00000 0.00000 -0.00001 -0.00001 0.01554 D4 -3.13407 0.00000 0.00000 0.00005 0.00005 -3.13402 D5 -0.01197 0.00000 0.00000 -0.00008 -0.00008 -0.01205 D6 3.12517 0.00000 0.00000 -0.00005 -0.00005 3.12511 D7 -3.13612 0.00000 0.00000 -0.00003 -0.00003 -3.13616 D8 0.00102 0.00000 0.00000 -0.00001 -0.00001 0.00101 D9 -0.01016 0.00000 0.00000 -0.00005 -0.00005 -0.01021 D10 -3.06662 0.00000 0.00000 -0.00006 -0.00006 -3.06668 D11 3.12345 0.00000 0.00000 0.00001 0.00001 3.12346 D12 0.06698 0.00000 0.00000 0.00000 0.00000 0.06698 D13 -3.08014 0.00000 0.00000 0.00013 0.00013 -3.08001 D14 0.04600 0.00000 0.00000 0.00011 0.00011 0.04611 D15 0.03040 0.00000 0.00000 0.00004 0.00004 0.03043 D16 -3.12665 0.00000 0.00000 0.00001 0.00001 -3.12663 D17 -0.27035 0.00000 0.00000 -0.00046 -0.00046 -0.27080 D18 1.86821 0.00000 0.00000 -0.00054 -0.00054 1.86767 D19 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File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 13:48:46 2016.