Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5052. 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-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.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 -0.55911 -0.65236 0.24433 C -0.66271 0.74112 0.10029 C -1.91785 1.31978 -0.1599 C -3.05942 0.52859 -0.27235 C -2.95805 -0.86038 -0.129 C -1.71892 -1.44365 0.12699 H -1.99978 2.40017 -0.27733 H -4.02541 0.98774 -0.47323 H -3.84621 -1.48364 -0.2195 H -1.64601 -2.52467 0.23482 C 0.51242 1.67912 0.1712 H 0.33077 2.51615 0.87893 H 0.74357 2.09077 -0.83553 C 0.72756 -1.34237 0.54396 H 0.80129 -1.53708 1.63383 H 0.77047 -2.33305 0.04934 O 1.70784 1.09862 0.69146 S 2.20173 -0.38575 0.05925 O 2.22467 -0.31907 -1.40301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 estimate D2E/DX2 ! ! R2 R(1,6) 1.4089 estimate D2E/DX2 ! ! R3 R(1,14) 1.4904 estimate D2E/DX2 ! ! R4 R(2,3) 1.4064 estimate D2E/DX2 ! ! R5 R(2,11) 1.5053 estimate D2E/DX2 ! ! R6 R(3,4) 1.3935 estimate D2E/DX2 ! ! R7 R(3,7) 1.0898 estimate D2E/DX2 ! ! R8 R(4,5) 1.4 estimate D2E/DX2 ! ! R9 R(4,8) 1.0883 estimate D2E/DX2 ! ! R10 R(5,6) 1.3933 estimate D2E/DX2 ! ! R11 R(5,9) 1.0888 estimate D2E/DX2 ! ! R12 R(6,10) 1.0888 estimate D2E/DX2 ! ! R13 R(11,12) 1.1111 estimate D2E/DX2 ! ! R14 R(11,13) 1.1119 estimate D2E/DX2 ! ! R15 R(11,17) 1.4271 estimate D2E/DX2 ! ! R16 R(14,15) 1.1096 estimate D2E/DX2 ! ! R17 R(14,16) 1.1081 estimate D2E/DX2 ! ! R18 R(14,18) 1.823 estimate D2E/DX2 ! ! R19 R(17,18) 1.6873 estimate D2E/DX2 ! ! R20 R(18,19) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.2012 estimate D2E/DX2 ! ! A2 A(2,1,14) 122.9243 estimate D2E/DX2 ! ! A3 A(6,1,14) 117.8643 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.5344 estimate D2E/DX2 ! ! A5 A(1,2,11) 123.7628 estimate D2E/DX2 ! ! A6 A(3,2,11) 116.6822 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.8259 estimate D2E/DX2 ! ! A8 A(2,3,7) 119.6637 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.5102 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.717 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.1671 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.1156 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9035 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0225 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.0739 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8176 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.6192 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.563 estimate D2E/DX2 ! ! A19 A(2,11,12) 111.8285 estimate D2E/DX2 ! ! A20 A(2,11,13) 110.5081 estimate D2E/DX2 ! ! A21 A(2,11,17) 114.6852 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.3776 estimate D2E/DX2 ! ! A23 A(12,11,17) 102.1906 estimate D2E/DX2 ! ! A24 A(13,11,17) 107.8494 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.6376 estimate D2E/DX2 ! ! A26 A(1,14,16) 110.9521 estimate D2E/DX2 ! ! A27 A(1,14,18) 113.6851 estimate D2E/DX2 ! ! A28 A(15,14,16) 106.1985 estimate D2E/DX2 ! ! A29 A(15,14,18) 107.4288 estimate D2E/DX2 ! ! A30 A(16,14,18) 108.6113 estimate D2E/DX2 ! ! A31 A(11,17,18) 117.8031 estimate D2E/DX2 ! ! A32 A(14,18,17) 97.1989 estimate D2E/DX2 ! ! A33 A(14,18,19) 107.5871 estimate D2E/DX2 ! ! A34 A(17,18,19) 109.8024 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1053 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -178.4 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -178.9155 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 2.7899 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0141 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.8394 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 178.8843 estimate D2E/DX2 ! ! D8 D(14,1,6,10) -1.2903 estimate D2E/DX2 ! ! D9 D(2,1,14,15) 97.0507 estimate D2E/DX2 ! ! D10 D(2,1,14,16) -145.962 estimate D2E/DX2 ! ! D11 D(2,1,14,18) -23.2007 estimate D2E/DX2 ! ! D12 D(6,1,14,15) -81.7745 estimate D2E/DX2 ! ! D13 D(6,1,14,16) 35.2129 estimate D2E/DX2 ! ! D14 D(6,1,14,18) 157.9742 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.1968 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.6738 estimate D2E/DX2 ! ! D17 D(11,2,3,4) 178.6101 estimate D2E/DX2 ! ! D18 D(11,2,3,7) -1.2605 estimate D2E/DX2 ! ! D19 D(1,2,11,12) -129.1663 estimate D2E/DX2 ! ! D20 D(1,2,11,13) 108.7318 estimate D2E/DX2 ! ! D21 D(1,2,11,17) -13.4153 estimate D2E/DX2 ! ! D22 D(3,2,11,12) 52.4944 estimate D2E/DX2 ! ! D23 D(3,2,11,13) -69.6076 estimate D2E/DX2 ! ! D24 D(3,2,11,17) 168.2453 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.1938 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 179.9603 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 179.6771 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.1689 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0998 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -179.7784 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 179.9458 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0676 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0108 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.8362 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.8674 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.042 estimate D2E/DX2 ! ! D37 D(2,11,17,18) 48.54 estimate D2E/DX2 ! ! D38 D(12,11,17,18) 169.7359 estimate D2E/DX2 ! ! D39 D(13,11,17,18) -75.0387 estimate D2E/DX2 ! ! D40 D(1,14,18,17) 45.6612 estimate D2E/DX2 ! ! D41 D(1,14,18,19) -67.8075 estimate D2E/DX2 ! ! D42 D(15,14,18,17) -75.8289 estimate D2E/DX2 ! ! D43 D(15,14,18,19) 170.7024 estimate D2E/DX2 ! ! D44 D(16,14,18,17) 169.6995 estimate D2E/DX2 ! ! D45 D(16,14,18,19) 56.2308 estimate D2E/DX2 ! ! D46 D(11,17,18,14) -61.0016 estimate D2E/DX2 ! ! D47 D(11,17,18,19) 50.6633 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 -0.559108 -0.652360 0.244332 2 6 0 -0.662705 0.741116 0.100286 3 6 0 -1.917851 1.319781 -0.159895 4 6 0 -3.059417 0.528591 -0.272348 5 6 0 -2.958047 -0.860376 -0.129004 6 6 0 -1.718918 -1.443647 0.126990 7 1 0 -1.999775 2.400167 -0.277328 8 1 0 -4.025412 0.987736 -0.473226 9 1 0 -3.846210 -1.483639 -0.219499 10 1 0 -1.646014 -2.524671 0.234818 11 6 0 0.512417 1.679118 0.171198 12 1 0 0.330771 2.516154 0.878930 13 1 0 0.743571 2.090772 -0.835532 14 6 0 0.727556 -1.342366 0.543961 15 1 0 0.801286 -1.537083 1.633834 16 1 0 0.770467 -2.333054 0.049341 17 8 0 1.707838 1.098620 0.691460 18 16 0 2.201729 -0.385745 0.059248 19 8 0 2.224674 -0.319071 -1.403012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404727 0.000000 3 C 2.428770 1.406392 0.000000 4 C 2.813032 2.434800 1.393485 0.000000 5 C 2.436711 2.808193 2.415791 1.400019 0.000000 6 C 1.408923 2.426827 2.785393 2.417877 1.393262 7 H 3.415490 2.163978 1.089833 2.150735 3.401680 8 H 3.901291 3.420166 2.156442 1.088261 2.161776 9 H 3.422164 3.896986 3.403129 2.161228 1.088797 10 H 2.164949 3.413262 3.874210 3.402548 2.150273 11 C 2.566964 1.505253 2.478901 3.778683 4.310832 12 H 3.351728 2.178082 2.750776 4.095024 4.820084 13 H 3.223019 2.162161 2.852031 4.149735 4.786484 14 C 1.490433 2.543732 3.818458 4.302093 3.777415 15 H 2.136381 3.112110 4.332764 4.775517 4.206913 16 H 2.151865 3.392211 4.540268 4.791712 4.012780 17 O 2.899120 2.469164 3.730863 4.896997 5.126530 18 S 2.779849 3.078390 4.464054 5.350292 5.184978 19 O 3.251810 3.423574 4.625115 5.469785 5.364392 6 7 8 9 10 6 C 0.000000 7 H 3.875211 0.000000 8 H 3.404673 2.477205 0.000000 9 H 2.155696 4.300769 2.490820 0.000000 10 H 1.088832 4.964017 4.301147 2.476088 0.000000 11 C 3.838290 2.651829 4.635211 5.399380 4.725962 12 H 4.521799 2.604195 4.810480 5.886600 5.452749 13 H 4.413889 2.816605 4.908274 5.849957 5.306419 14 C 2.483819 4.703127 5.390246 4.639199 2.669691 15 H 2.937812 5.196193 5.840499 5.003690 2.986947 16 H 2.644638 5.494027 5.856721 4.701860 2.431152 17 O 4.303999 4.047094 5.851405 6.192363 4.958335 18 S 4.061431 5.052447 6.399005 6.153100 4.405787 19 O 4.376928 5.148533 6.452583 6.293851 4.746513 11 12 13 14 15 11 C 0.000000 12 H 1.111085 0.000000 13 H 1.111934 1.814038 0.000000 14 C 3.051983 3.893304 3.699959 0.000000 15 H 3.544954 4.149698 4.388899 1.109583 0.000000 16 H 4.022308 4.939268 4.511536 1.108130 1.773454 17 O 1.427124 1.985160 2.060554 2.634601 2.942250 18 S 2.670200 3.548715 3.009982 1.822980 2.401279 19 O 3.066386 4.102759 2.884968 2.660676 3.568196 16 17 18 19 16 H 0.000000 17 O 3.614881 0.000000 18 S 2.416738 1.687294 0.000000 19 O 2.877529 2.581430 1.463959 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 0.559108 -0.652360 -0.244332 2 6 0 0.662705 0.741116 -0.100286 3 6 0 1.917851 1.319781 0.159895 4 6 0 3.059417 0.528591 0.272348 5 6 0 2.958047 -0.860376 0.129004 6 6 0 1.718918 -1.443647 -0.126990 7 1 0 1.999775 2.400167 0.277328 8 1 0 4.025412 0.987736 0.473226 9 1 0 3.846210 -1.483639 0.219499 10 1 0 1.646014 -2.524671 -0.234818 11 6 0 -0.512417 1.679118 -0.171198 12 1 0 -0.330771 2.516154 -0.878930 13 1 0 -0.743571 2.090772 0.835532 14 6 0 -0.727556 -1.342366 -0.543961 15 1 0 -0.801286 -1.537083 -1.633834 16 1 0 -0.770467 -2.333054 -0.049341 17 8 0 -1.707838 1.098620 -0.691460 18 16 0 -2.201729 -0.385745 -0.059248 19 8 0 -2.224674 -0.319071 1.403012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487004 0.7369601 0.6156426 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 706.3651244867 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= 4.19D-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) = -858.244750780 A.U. after 15 cycles NFock= 15 Conv=0.47D-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 -- -89.02319 -19.18072 -19.12708 -10.25448 -10.22471 Alpha occ. eigenvalues -- -10.21609 -10.21079 -10.20166 -10.20119 -10.19999 Alpha occ. eigenvalues -- -10.19939 -8.06534 -6.03100 -6.02817 -6.02203 Alpha occ. eigenvalues -- -1.07838 -1.00985 -0.87071 -0.80327 -0.77940 Alpha occ. eigenvalues -- -0.74153 -0.68090 -0.64590 -0.61536 -0.55706 Alpha occ. eigenvalues -- -0.52976 -0.50432 -0.48600 -0.47372 -0.46648 Alpha occ. eigenvalues -- -0.44723 -0.43371 -0.42733 -0.42108 -0.39365 Alpha occ. eigenvalues -- -0.38101 -0.36214 -0.35653 -0.34750 -0.30305 Alpha occ. eigenvalues -- -0.29449 -0.25665 -0.24973 -0.24238 Alpha virt. eigenvalues -- -0.01665 -0.01378 0.00922 0.05860 0.08677 Alpha virt. eigenvalues -- 0.09296 0.10477 0.11359 0.11501 0.14351 Alpha virt. eigenvalues -- 0.14522 0.15720 0.17271 0.19459 0.20439 Alpha virt. eigenvalues -- 0.24044 0.24926 0.29307 0.30773 0.30872 Alpha virt. eigenvalues -- 0.32079 0.35645 0.37677 0.42372 0.43249 Alpha virt. eigenvalues -- 0.47377 0.48776 0.50870 0.51425 0.52475 Alpha virt. eigenvalues -- 0.54550 0.55682 0.57039 0.59257 0.59778 Alpha virt. eigenvalues -- 0.60332 0.60548 0.61790 0.64021 0.65204 Alpha virt. eigenvalues -- 0.67640 0.69578 0.70884 0.71672 0.75796 Alpha virt. eigenvalues -- 0.78075 0.80597 0.81221 0.82503 0.83049 Alpha virt. eigenvalues -- 0.83428 0.84179 0.87024 0.87547 0.89251 Alpha virt. eigenvalues -- 0.90234 0.91652 0.93493 0.94376 0.95773 Alpha virt. eigenvalues -- 0.98305 1.03758 1.04889 1.06222 1.08246 Alpha virt. eigenvalues -- 1.09310 1.12649 1.14760 1.17102 1.17600 Alpha virt. eigenvalues -- 1.18676 1.21887 1.24321 1.25305 1.33200 Alpha virt. eigenvalues -- 1.38220 1.42677 1.43351 1.44096 1.47254 Alpha virt. eigenvalues -- 1.48398 1.49564 1.54667 1.61822 1.67893 Alpha virt. eigenvalues -- 1.70039 1.74600 1.76805 1.77592 1.80494 Alpha virt. eigenvalues -- 1.84701 1.85421 1.87202 1.88682 1.91011 Alpha virt. eigenvalues -- 1.91837 1.92035 1.94177 1.98848 2.02752 Alpha virt. eigenvalues -- 2.06263 2.07823 2.07881 2.13359 2.16079 Alpha virt. eigenvalues -- 2.16271 2.17667 2.21319 2.22143 2.24330 Alpha virt. eigenvalues -- 2.26564 2.27263 2.31314 2.33003 2.35466 Alpha virt. eigenvalues -- 2.40463 2.46261 2.54326 2.60350 2.63051 Alpha virt. eigenvalues -- 2.64619 2.72032 2.72677 2.77145 2.80049 Alpha virt. eigenvalues -- 2.81182 2.88811 2.93872 3.10952 3.39327 Alpha virt. eigenvalues -- 3.77972 3.95112 4.02824 4.08037 4.11003 Alpha virt. eigenvalues -- 4.13431 4.24043 4.26928 4.38508 4.41107 Alpha virt. eigenvalues -- 4.71913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.762663 0.555109 -0.017539 -0.039956 -0.021674 0.516190 2 C 0.555109 4.850472 0.457714 -0.013229 -0.042890 -0.011926 3 C -0.017539 0.457714 5.024762 0.525310 -0.025602 -0.060978 4 C -0.039956 -0.013229 0.525310 4.858626 0.540100 -0.026319 5 C -0.021674 -0.042890 -0.025602 0.540100 4.855057 0.535116 6 C 0.516190 -0.011926 -0.060978 -0.026319 0.535116 4.976429 7 H 0.004156 -0.052318 0.360964 -0.041860 0.004620 0.000682 8 H 0.000953 0.003581 -0.039349 0.357618 -0.041298 0.004416 9 H 0.003840 0.001042 0.004318 -0.041288 0.356405 -0.039414 10 H -0.045772 0.004792 0.000727 0.004470 -0.041529 0.355407 11 C -0.034869 0.307920 -0.067752 0.005162 0.000030 0.008751 12 H 0.001322 -0.037045 -0.002470 -0.000026 0.000016 -0.000082 13 H -0.002689 -0.038380 -0.000293 -0.000235 0.000056 -0.000231 14 C 0.249520 -0.045747 0.013328 -0.000319 0.007435 -0.074643 15 H -0.026010 -0.002320 -0.000240 0.000057 -0.000172 -0.004641 16 H -0.031062 0.003344 -0.000032 -0.000002 0.000166 -0.005290 17 O -0.024565 -0.007342 0.003176 -0.000078 0.000006 0.000047 18 S 0.007348 -0.022233 -0.001002 0.000048 -0.000271 0.002861 19 O 0.005498 -0.006341 -0.000253 0.000004 -0.000003 0.000023 7 8 9 10 11 12 1 C 0.004156 0.000953 0.003840 -0.045772 -0.034869 0.001322 2 C -0.052318 0.003581 0.001042 0.004792 0.307920 -0.037045 3 C 0.360964 -0.039349 0.004318 0.000727 -0.067752 -0.002470 4 C -0.041860 0.357618 -0.041288 0.004470 0.005162 -0.000026 5 C 0.004620 -0.041298 0.356405 -0.041529 0.000030 0.000016 6 C 0.000682 0.004416 -0.039414 0.355407 0.008751 -0.000082 7 H 0.598966 -0.005257 -0.000189 0.000019 -0.005868 0.002989 8 H -0.005257 0.589294 -0.005182 -0.000187 -0.000158 -0.000002 9 H -0.000189 -0.005182 0.591356 -0.005293 0.000008 0.000000 10 H 0.000019 -0.000187 -0.005293 0.600272 -0.000151 0.000003 11 C -0.005868 -0.000158 0.000008 -0.000151 5.016874 0.372846 12 H 0.002989 -0.000002 0.000000 0.000003 0.372846 0.558478 13 H 0.001537 0.000002 0.000000 0.000002 0.358275 -0.039141 14 C -0.000145 0.000010 -0.000234 -0.008908 -0.044835 -0.000182 15 H 0.000002 0.000000 0.000000 0.000669 0.000805 0.000119 16 H 0.000003 0.000000 -0.000011 0.005034 -0.000077 0.000000 17 O 0.000077 0.000000 0.000000 0.000001 0.164520 -0.035252 18 S 0.000005 0.000000 0.000002 0.000210 0.020315 0.004319 19 O -0.000003 0.000000 0.000000 -0.000004 0.009246 -0.000011 13 14 15 16 17 18 1 C -0.002689 0.249520 -0.026010 -0.031062 -0.024565 0.007348 2 C -0.038380 -0.045747 -0.002320 0.003344 -0.007342 -0.022233 3 C -0.000293 0.013328 -0.000240 -0.000032 0.003176 -0.001002 4 C -0.000235 -0.000319 0.000057 -0.000002 -0.000078 0.000048 5 C 0.000056 0.007435 -0.000172 0.000166 0.000006 -0.000271 6 C -0.000231 -0.074643 -0.004641 -0.005290 0.000047 0.002861 7 H 0.001537 -0.000145 0.000002 0.000003 0.000077 0.000005 8 H 0.000002 0.000010 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000234 0.000000 -0.000011 0.000000 0.000002 10 H 0.000002 -0.008908 0.000669 0.005034 0.000001 0.000210 11 C 0.358275 -0.044835 0.000805 -0.000077 0.164520 0.020315 12 H -0.039141 -0.000182 0.000119 0.000000 -0.035252 0.004319 13 H 0.577938 0.000727 -0.000067 0.000083 -0.037827 -0.006379 14 C 0.000727 5.843728 0.315764 0.349271 0.016098 0.019344 15 H -0.000067 0.315764 0.550827 -0.028981 -0.000059 -0.001847 16 H 0.000083 0.349271 -0.028981 0.529144 0.001975 -0.020838 17 O -0.037827 0.016098 -0.000059 0.001975 8.503878 0.014659 18 S -0.006379 0.019344 -0.001847 -0.020838 0.014659 14.704956 19 O 0.006078 -0.053521 0.001849 0.000045 -0.039136 0.352879 19 1 C 0.005498 2 C -0.006341 3 C -0.000253 4 C 0.000004 5 C -0.000003 6 C 0.000023 7 H -0.000003 8 H 0.000000 9 H 0.000000 10 H -0.000004 11 C 0.009246 12 H -0.000011 13 H 0.006078 14 C -0.053521 15 H 0.001849 16 H 0.000045 17 O -0.039136 18 S 0.352879 19 O 8.298046 Mulliken charges: 1 1 C 0.137539 2 C 0.095798 3 C -0.174789 4 C -0.128084 5 C -0.125569 6 C -0.176399 7 H 0.131621 8 H 0.135558 9 H 0.134641 10 H 0.130236 11 C -0.111043 12 H 0.174119 13 H 0.180544 14 C -0.586694 15 H 0.194245 16 H 0.197229 17 O -0.560178 18 S 0.925623 19 O -0.574397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137539 2 C 0.095798 3 C -0.043168 4 C 0.007475 5 C 0.009071 6 C -0.046162 11 C 0.243620 14 C -0.195220 17 O -0.560178 18 S 0.925623 19 O -0.574397 Electronic spatial extent (au): = 1849.2097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8540 Y= -0.5855 Z= -1.8694 Tot= 3.4616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.5460 YY= -60.9036 ZZ= -75.8065 XY= 2.0486 XZ= 4.7933 YZ= 2.7472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1273 YY= 8.5151 ZZ= -6.3877 XY= 2.0486 XZ= 4.7933 YZ= 2.7472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3766 YYY= 1.5913 ZZZ= -5.4540 XYY= -1.8220 XXY= -3.5133 XXZ= -2.2167 XZZ= -3.4117 YZZ= 1.5337 YYZ= 0.4850 XYZ= -3.2820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1576.9825 YYYY= -533.4817 ZZZZ= -193.5899 XXXY= -0.9513 XXXZ= 30.7013 YYYX= 2.7491 YYYZ= -4.1653 ZZZX= 5.3768 ZZZY= 0.9354 XXYY= -353.6998 XXZZ= -344.9978 YYZZ= -128.6288 XXYZ= 9.5045 YYXZ= -2.5697 ZZXY= -0.2927 N-N= 7.063651244867D+02 E-N=-3.429455748804D+03 KE= 8.526263587035D+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 -0.015177102 0.001986552 -0.005144826 2 6 -0.009503305 0.002227503 0.000103273 3 6 -0.001372288 -0.005473072 -0.000028933 4 6 0.000970971 -0.000269436 -0.000164565 5 6 -0.000437910 0.000082054 0.000505733 6 6 -0.001536766 0.006475495 -0.001527400 7 1 0.001052822 -0.001219632 0.000394232 8 1 0.001169344 -0.000309034 0.000293329 9 1 0.001388897 0.000631984 0.000206065 10 1 0.001034803 0.001031201 -0.000192449 11 6 0.005886414 0.009348812 -0.003276727 12 1 -0.002211999 -0.005764344 -0.009856637 13 1 -0.004547056 -0.000902833 0.007687816 14 6 -0.003375930 -0.009896085 0.011823041 15 1 0.004713413 0.002760519 -0.006005790 16 1 0.003760409 0.008789778 0.000987278 17 8 0.004189804 -0.010986300 0.008529991 18 16 0.017309558 0.001418292 0.026353987 19 8 -0.003314077 0.000068545 -0.030687419 ------------------------------------------------------------------- Cartesian Forces: Max 0.030687419 RMS 0.007678615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030601666 RMS 0.004705577 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 --- 0.00755 0.01177 0.01419 0.01630 0.01971 Eigenvalues --- 0.02056 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.04226 0.05518 0.06547 0.07136 Eigenvalues --- 0.07737 0.10137 0.10925 0.12029 0.12286 Eigenvalues --- 0.14884 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19886 0.21463 0.22000 0.22659 0.23913 Eigenvalues --- 0.24351 0.24706 0.31211 0.32396 0.32485 Eigenvalues --- 0.32617 0.32644 0.32799 0.34832 0.34948 Eigenvalues --- 0.34952 0.35014 0.35853 0.39862 0.40820 Eigenvalues --- 0.41176 0.44247 0.45120 0.45828 0.46530 Eigenvalues --- 0.89967 RFO step: Lambda=-7.65070597D-03 EMin= 7.54662365D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03245869 RMS(Int)= 0.00106673 Iteration 2 RMS(Cart)= 0.00103901 RMS(Int)= 0.00039778 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00039778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65455 -0.00540 0.00000 -0.01232 -0.01227 2.64228 R2 2.66248 -0.00350 0.00000 -0.00826 -0.00828 2.65419 R3 2.81651 0.01441 0.00000 0.04361 0.04364 2.86015 R4 2.65770 -0.00297 0.00000 -0.00709 -0.00711 2.65059 R5 2.84452 0.00393 0.00000 0.01137 0.01145 2.85596 R6 2.63330 -0.00286 0.00000 -0.00556 -0.00554 2.62776 R7 2.05949 -0.00133 0.00000 -0.00374 -0.00374 2.05575 R8 2.64565 -0.00320 0.00000 -0.00590 -0.00586 2.63979 R9 2.05652 -0.00122 0.00000 -0.00342 -0.00342 2.05310 R10 2.63288 -0.00244 0.00000 -0.00461 -0.00459 2.62829 R11 2.05753 -0.00151 0.00000 -0.00423 -0.00423 2.05330 R12 2.05759 -0.00097 0.00000 -0.00272 -0.00272 2.05487 R13 2.09965 -0.01026 0.00000 -0.03085 -0.03085 2.06879 R14 2.10125 -0.00824 0.00000 -0.02485 -0.02485 2.07640 R15 2.69687 0.01187 0.00000 0.02713 0.02706 2.72393 R16 2.09681 -0.00607 0.00000 -0.01817 -0.01817 2.07864 R17 2.09406 -0.00815 0.00000 -0.02430 -0.02430 2.06977 R18 3.44493 0.00628 0.00000 0.02632 0.02617 3.47110 R19 3.18852 -0.00173 0.00000 -0.00570 -0.00565 3.18287 R20 2.76648 0.03060 0.00000 0.03373 0.03373 2.80021 A1 2.08045 -0.00113 0.00000 -0.00488 -0.00485 2.07560 A2 2.14543 -0.00324 0.00000 -0.01808 -0.01832 2.12711 A3 2.05712 0.00437 0.00000 0.02300 0.02320 2.08032 A4 2.08627 -0.00030 0.00000 -0.00028 -0.00027 2.08600 A5 2.16007 -0.00410 0.00000 -0.02459 -0.02476 2.13531 A6 2.03649 0.00441 0.00000 0.02480 0.02496 2.06145 A7 2.10881 0.00175 0.00000 0.00567 0.00562 2.11443 A8 2.08853 -0.00189 0.00000 -0.00887 -0.00886 2.07967 A9 2.08585 0.00014 0.00000 0.00321 0.00323 2.08908 A10 2.08946 -0.00119 0.00000 -0.00401 -0.00400 2.08546 A11 2.09731 0.00037 0.00000 0.00066 0.00065 2.09796 A12 2.09641 0.00082 0.00000 0.00336 0.00335 2.09976 A13 2.09271 -0.00147 0.00000 -0.00512 -0.00511 2.08761 A14 2.09479 0.00104 0.00000 0.00434 0.00433 2.09912 A15 2.09568 0.00044 0.00000 0.00077 0.00075 2.09644 A16 2.10867 0.00235 0.00000 0.00861 0.00856 2.11722 A17 2.08775 -0.00228 0.00000 -0.01090 -0.01087 2.07688 A18 2.08677 -0.00007 0.00000 0.00229 0.00232 2.08908 A19 1.95178 -0.00525 0.00000 -0.02892 -0.02946 1.92232 A20 1.92873 -0.00093 0.00000 -0.00920 -0.00931 1.91942 A21 2.00163 0.00452 0.00000 0.01200 0.01147 2.01311 A22 1.90900 -0.00136 0.00000 -0.02845 -0.02934 1.87966 A23 1.78356 0.00290 0.00000 0.03467 0.03509 1.81866 A24 1.88233 0.00032 0.00000 0.02204 0.02200 1.90433 A25 1.91354 0.00252 0.00000 0.04146 0.04151 1.95505 A26 1.93648 -0.00066 0.00000 0.00171 0.00192 1.93841 A27 1.98418 0.00776 0.00000 0.02373 0.02319 2.00737 A28 1.85351 0.00212 0.00000 0.01528 0.01393 1.86745 A29 1.87499 -0.00546 0.00000 -0.03056 -0.03112 1.84387 A30 1.89562 -0.00680 0.00000 -0.05337 -0.05348 1.84215 A31 2.05605 0.00194 0.00000 -0.00756 -0.00821 2.04784 A32 1.69644 -0.00811 0.00000 -0.05911 -0.05995 1.63649 A33 1.87775 -0.00416 0.00000 -0.03141 -0.03231 1.84544 A34 1.91641 0.00295 0.00000 0.00097 -0.00092 1.91549 D1 -0.00184 -0.00002 0.00000 -0.00150 -0.00145 -0.00329 D2 -3.11367 -0.00036 0.00000 0.00090 0.00079 -3.11288 D3 -3.12266 0.00003 0.00000 -0.00402 -0.00388 -3.12654 D4 0.04869 -0.00032 0.00000 -0.00162 -0.00163 0.04706 D5 0.00025 -0.00010 0.00000 -0.00524 -0.00526 -0.00501 D6 3.13879 -0.00007 0.00000 -0.00432 -0.00431 3.13448 D7 3.12212 -0.00023 0.00000 -0.00331 -0.00338 3.11874 D8 -0.02252 -0.00020 0.00000 -0.00239 -0.00244 -0.02496 D9 1.69385 -0.00192 0.00000 -0.03107 -0.03107 1.66278 D10 -2.54752 0.00182 0.00000 0.01402 0.01415 -2.53337 D11 -0.40493 -0.00193 0.00000 -0.03749 -0.03791 -0.44284 D12 -1.42723 -0.00181 0.00000 -0.03326 -0.03318 -1.46042 D13 0.61458 0.00193 0.00000 0.01183 0.01203 0.62661 D14 2.75717 -0.00182 0.00000 -0.03968 -0.04003 2.71714 D15 0.00344 0.00006 0.00000 0.00497 0.00492 0.00835 D16 -3.13590 -0.00008 0.00000 0.00016 0.00015 -3.13575 D17 3.11733 0.00024 0.00000 0.00193 0.00195 3.11928 D18 -0.02200 0.00010 0.00000 -0.00287 -0.00282 -0.02482 D19 -2.25438 -0.00264 0.00000 -0.03575 -0.03507 -2.28944 D20 1.89773 0.00341 0.00000 0.02724 0.02707 1.92480 D21 -0.23414 0.00041 0.00000 -0.00349 -0.00332 -0.23746 D22 0.91620 -0.00290 0.00000 -0.03305 -0.03247 0.88373 D23 -1.21488 0.00314 0.00000 0.02994 0.02967 -1.18521 D24 2.93643 0.00015 0.00000 -0.00079 -0.00072 2.93571 D25 -0.00338 0.00002 0.00000 -0.00169 -0.00165 -0.00504 D26 3.14090 -0.00010 0.00000 -0.00425 -0.00422 3.13668 D27 3.13596 0.00016 0.00000 0.00309 0.00312 3.13908 D28 -0.00295 0.00004 0.00000 0.00053 0.00055 -0.00239 D29 0.00174 -0.00015 0.00000 -0.00506 -0.00503 -0.00329 D30 -3.13773 -0.00003 0.00000 0.00043 0.00044 -3.13728 D31 3.14065 -0.00002 0.00000 -0.00250 -0.00246 3.13819 D32 0.00118 0.00009 0.00000 0.00299 0.00301 0.00419 D33 -0.00019 0.00018 0.00000 0.00856 0.00854 0.00836 D34 -3.13873 0.00016 0.00000 0.00766 0.00761 -3.13112 D35 3.13928 0.00007 0.00000 0.00306 0.00309 -3.14082 D36 0.00073 0.00004 0.00000 0.00216 0.00216 0.00289 D37 0.84718 0.00401 0.00000 0.06109 0.06162 0.90881 D38 2.96245 0.00193 0.00000 0.05528 0.05566 3.01811 D39 -1.30967 0.00185 0.00000 0.04788 0.04832 -1.26136 D40 0.79694 0.00163 0.00000 0.05758 0.05793 0.85486 D41 -1.18346 0.00283 0.00000 0.08884 0.08813 -1.09533 D42 -1.32346 -0.00264 0.00000 0.01165 0.01282 -1.31064 D43 2.97932 -0.00144 0.00000 0.04291 0.04303 3.02235 D44 2.96181 0.00107 0.00000 0.03608 0.03602 2.99784 D45 0.98141 0.00227 0.00000 0.06734 0.06623 1.04764 D46 -1.06468 0.00155 0.00000 -0.05644 -0.05559 -1.12027 D47 0.88424 -0.00575 0.00000 -0.11654 -0.11600 0.76825 Item Value Threshold Converged? Maximum Force 0.030602 0.000450 NO RMS Force 0.004706 0.000300 NO Maximum Displacement 0.139142 0.001800 NO RMS Displacement 0.032511 0.001200 NO Predicted change in Energy=-4.096332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575172 -0.648461 0.251064 2 6 0 -0.676901 0.738338 0.104417 3 6 0 -1.926228 1.314634 -0.168412 4 6 0 -3.069261 0.531540 -0.286207 5 6 0 -2.972054 -0.853912 -0.136357 6 6 0 -1.734122 -1.431752 0.124489 7 1 0 -1.997661 2.393663 -0.286819 8 1 0 -4.030053 0.994537 -0.493313 9 1 0 -3.856358 -1.478315 -0.229819 10 1 0 -1.655239 -2.510968 0.231666 11 6 0 0.524993 1.650672 0.189013 12 1 0 0.316910 2.486590 0.864614 13 1 0 0.748627 2.069712 -0.801805 14 6 0 0.742142 -1.324480 0.564810 15 1 0 0.868527 -1.500923 1.643154 16 1 0 0.811809 -2.299398 0.070537 17 8 0 1.719240 1.049496 0.727642 18 16 0 2.236611 -0.396558 0.036169 19 8 0 2.151043 -0.304373 -1.440290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398236 0.000000 3 C 2.419722 1.402631 0.000000 4 C 2.810968 2.432846 1.390552 0.000000 5 C 2.436667 2.803740 2.407773 1.396919 0.000000 6 C 1.404539 2.414002 2.768633 2.409520 1.390832 7 H 3.401075 2.153503 1.087854 2.148448 3.393940 8 H 3.897402 3.415633 2.152697 1.086453 2.159524 9 H 3.418492 3.890271 3.395547 2.159217 1.086558 10 H 2.153103 3.395780 3.855999 3.394777 2.148319 11 C 2.549554 1.511310 2.499831 3.794331 4.313716 12 H 3.316745 2.149871 2.733549 4.075876 4.793556 13 H 3.201475 2.150797 2.850645 4.148263 4.778479 14 C 1.513525 2.545753 3.823969 4.323868 3.808979 15 H 2.179192 3.125755 4.361169 4.833169 4.281979 16 H 2.163771 3.383082 4.540394 4.817073 4.055842 17 O 2.893875 2.495339 3.763329 4.921982 5.135922 18 S 2.831211 3.127490 4.505470 5.396070 5.231551 19 O 3.226659 3.386832 4.567603 5.411306 5.314918 6 7 8 9 10 6 C 0.000000 7 H 3.856478 0.000000 8 H 3.397036 2.476048 0.000000 9 H 2.152113 4.295372 2.492909 0.000000 10 H 1.087390 4.943833 4.295800 2.474726 0.000000 11 C 3.822185 2.672496 4.652368 5.400205 4.698348 12 H 4.484185 2.586826 4.792314 5.859558 5.409767 13 H 4.391163 2.812873 4.907846 5.841365 5.275345 14 C 2.517394 4.696422 5.410297 4.669187 2.695584 15 H 3.014118 5.206499 5.898127 5.082625 3.062985 16 H 2.690258 5.481392 5.883160 4.749334 2.481340 17 O 4.294891 4.080596 5.877765 6.196277 4.930517 18 S 4.104405 5.081212 6.441007 6.193966 4.433445 19 O 4.337513 5.081500 6.386696 6.239571 4.706621 11 12 13 14 15 11 C 0.000000 12 H 1.094758 0.000000 13 H 1.098785 1.771192 0.000000 14 C 3.006644 3.846422 3.658991 0.000000 15 H 3.487850 4.100082 4.329162 1.099969 0.000000 16 H 3.962241 4.876594 4.455794 1.095274 1.764626 17 O 1.441444 2.012593 2.078976 2.572353 2.840161 18 S 2.672854 3.561477 2.999797 1.836828 2.381948 19 O 3.020078 4.057845 2.830320 2.654439 3.547423 16 17 18 19 16 H 0.000000 17 O 3.531333 0.000000 18 S 2.377402 1.684304 0.000000 19 O 2.838357 2.592171 1.481807 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 0.569572 -0.646603 -0.256519 2 6 0 0.678127 0.739541 -0.108586 3 6 0 1.930893 1.309755 0.161236 4 6 0 3.070641 0.521264 0.274782 5 6 0 2.966604 -0.863551 0.123634 6 6 0 1.725261 -1.435375 -0.134240 7 1 0 2.007650 2.388306 0.280666 8 1 0 4.034161 0.979586 0.479598 9 1 0 3.848288 -1.492132 0.213788 10 1 0 1.641086 -2.514091 -0.242419 11 6 0 -0.519787 1.657504 -0.188613 12 1 0 -0.309828 2.493235 -0.863865 13 1 0 -0.738584 2.076424 0.803336 14 6 0 -0.751761 -1.316178 -0.567172 15 1 0 -0.882115 -1.490790 -1.645342 16 1 0 -0.824478 -2.291336 -0.073812 17 8 0 -1.718367 1.062464 -0.724424 18 16 0 -2.240378 -0.381988 -0.033089 19 8 0 -2.150063 -0.291906 1.443217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1642898 0.7291559 0.6158602 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 705.4111626784 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= 4.07D-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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002405 -0.003169 0.001112 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) = -858.248382832 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 -0.000252755 -0.001801009 -0.000816342 2 6 -0.001148285 0.001431263 0.000658284 3 6 0.001092415 -0.000180240 0.000229197 4 6 0.000070071 -0.000302321 0.000020683 5 6 -0.000277611 0.000140253 -0.000167977 6 6 0.001977812 -0.000678398 -0.000026187 7 1 0.000083722 0.000373951 -0.000038041 8 1 0.000124229 0.000227551 0.000036805 9 1 0.000271761 -0.000195725 0.000118990 10 1 0.000103990 -0.000279651 0.000004336 11 6 0.002023740 0.000213858 -0.002564923 12 1 0.001370013 -0.000055060 0.000163188 13 1 0.000577620 -0.000988436 0.000345204 14 6 -0.001735715 -0.005715597 0.004524122 15 1 -0.000111985 0.001526006 -0.000714994 16 1 -0.000359950 -0.000281127 -0.000482741 17 8 0.000179795 0.002852265 0.005379468 18 16 -0.006423270 0.003662528 0.003886474 19 8 0.002434404 0.000049888 -0.010555545 ------------------------------------------------------------------- Cartesian Forces: Max 0.010555545 RMS 0.002338879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010379523 RMS 0.001696988 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.63D-03 DEPred=-4.10D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4317D-01 Trust test= 8.87D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00786 0.01167 0.01425 0.01624 0.02011 Eigenvalues --- 0.02058 0.02069 0.02085 0.02126 0.02129 Eigenvalues --- 0.02149 0.04295 0.05435 0.06406 0.07414 Eigenvalues --- 0.07707 0.10157 0.11696 0.12154 0.12406 Eigenvalues --- 0.14796 0.15980 0.16000 0.16000 0.16011 Eigenvalues --- 0.19366 0.21997 0.22289 0.23443 0.24194 Eigenvalues --- 0.24548 0.25367 0.30883 0.32179 0.32452 Eigenvalues --- 0.32584 0.32753 0.33342 0.34850 0.34946 Eigenvalues --- 0.34962 0.35014 0.35747 0.40474 0.41045 Eigenvalues --- 0.41889 0.44418 0.45587 0.45838 0.46606 Eigenvalues --- 0.82594 RFO step: Lambda=-1.26134848D-03 EMin= 7.85993372D-03 Quartic linear search produced a step of -0.05005. Iteration 1 RMS(Cart)= 0.01649923 RMS(Int)= 0.00031711 Iteration 2 RMS(Cart)= 0.00037991 RMS(Int)= 0.00011928 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64228 0.00277 0.00061 0.00476 0.00540 2.64768 R2 2.65419 -0.00173 0.00041 -0.00542 -0.00502 2.64918 R3 2.86015 -0.00223 -0.00218 0.00286 0.00075 2.86090 R4 2.65059 -0.00128 0.00036 -0.00412 -0.00377 2.64681 R5 2.85596 0.00204 -0.00057 0.00993 0.00932 2.86528 R6 2.62776 0.00047 0.00028 -0.00008 0.00020 2.62797 R7 2.05575 0.00037 0.00019 0.00026 0.00044 2.05619 R8 2.63979 0.00066 0.00029 0.00027 0.00059 2.64038 R9 2.05310 -0.00002 0.00017 -0.00073 -0.00056 2.05254 R10 2.62829 0.00005 0.00023 -0.00081 -0.00057 2.62772 R11 2.05330 -0.00012 0.00021 -0.00116 -0.00095 2.05234 R12 2.05487 0.00029 0.00014 0.00023 0.00037 2.05523 R13 2.06879 -0.00020 0.00154 -0.00673 -0.00519 2.06361 R14 2.07640 -0.00057 0.00124 -0.00661 -0.00537 2.07104 R15 2.72393 -0.00307 -0.00135 -0.00190 -0.00333 2.72060 R16 2.07864 -0.00096 0.00091 -0.00639 -0.00548 2.07316 R17 2.06977 0.00044 0.00122 -0.00356 -0.00234 2.06742 R18 3.47110 0.00193 -0.00131 0.01104 0.00977 3.48087 R19 3.18287 0.00064 0.00028 -0.00109 -0.00087 3.18201 R20 2.80021 0.01038 -0.00169 0.01762 0.01593 2.81614 A1 2.07560 0.00134 0.00024 0.00457 0.00480 2.08040 A2 2.12711 0.00017 0.00092 -0.00447 -0.00363 2.12348 A3 2.08032 -0.00150 -0.00116 -0.00003 -0.00111 2.07921 A4 2.08600 -0.00089 0.00001 -0.00365 -0.00359 2.08241 A5 2.13531 0.00135 0.00124 0.00017 0.00117 2.13648 A6 2.06145 -0.00046 -0.00125 0.00318 0.00207 2.06352 A7 2.11443 -0.00025 -0.00028 0.00010 -0.00022 2.11422 A8 2.07967 0.00001 0.00044 -0.00190 -0.00144 2.07823 A9 2.08908 0.00023 -0.00016 0.00180 0.00166 2.09074 A10 2.08546 0.00056 0.00020 0.00177 0.00197 2.08743 A11 2.09796 -0.00054 -0.00003 -0.00271 -0.00274 2.09522 A12 2.09976 -0.00001 -0.00017 0.00094 0.00077 2.10054 A13 2.08761 0.00007 0.00026 -0.00070 -0.00044 2.08717 A14 2.09912 0.00031 -0.00022 0.00270 0.00248 2.10160 A15 2.09644 -0.00037 -0.00004 -0.00201 -0.00205 2.09439 A16 2.11722 -0.00083 -0.00043 -0.00212 -0.00257 2.11466 A17 2.07688 0.00033 0.00054 -0.00073 -0.00018 2.07670 A18 2.08908 0.00050 -0.00012 0.00285 0.00275 2.09183 A19 1.92232 0.00107 0.00147 0.00458 0.00630 1.92861 A20 1.91942 0.00037 0.00047 0.00076 0.00118 1.92060 A21 2.01311 -0.00010 -0.00057 -0.00283 -0.00372 2.00939 A22 1.87966 0.00015 0.00147 -0.00105 0.00042 1.88008 A23 1.81866 -0.00144 -0.00176 -0.00054 -0.00224 1.81641 A24 1.90433 -0.00011 -0.00110 -0.00092 -0.00187 1.90246 A25 1.95505 0.00150 -0.00208 0.00862 0.00644 1.96150 A26 1.93841 0.00028 -0.00010 0.00592 0.00574 1.94414 A27 2.00737 -0.00439 -0.00116 -0.02074 -0.02208 1.98530 A28 1.86745 0.00018 -0.00070 0.01523 0.01452 1.88196 A29 1.84387 0.00096 0.00156 -0.00593 -0.00443 1.83944 A30 1.84215 0.00175 0.00268 -0.00177 0.00106 1.84321 A31 2.04784 -0.00470 0.00041 -0.03619 -0.03607 2.01177 A32 1.63649 0.00377 0.00300 -0.00206 0.00021 1.63670 A33 1.84544 0.00396 0.00162 0.02195 0.02358 1.86902 A34 1.91549 0.00170 0.00005 0.02212 0.02224 1.93773 D1 -0.00329 -0.00006 0.00007 0.00037 0.00047 -0.00282 D2 -3.11288 0.00017 -0.00004 0.01155 0.01160 -3.10127 D3 -3.12654 -0.00050 0.00019 -0.00375 -0.00358 -3.13012 D4 0.04706 -0.00027 0.00008 0.00742 0.00755 0.05461 D5 -0.00501 -0.00005 0.00026 -0.00339 -0.00316 -0.00818 D6 3.13448 -0.00012 0.00022 -0.00276 -0.00257 3.13191 D7 3.11874 0.00039 0.00017 0.00057 0.00075 3.11949 D8 -0.02496 0.00032 0.00012 0.00120 0.00135 -0.02361 D9 1.66278 -0.00055 0.00156 -0.03498 -0.03341 1.62937 D10 -2.53337 0.00088 -0.00071 -0.00578 -0.00635 -2.53972 D11 -0.44284 0.00028 0.00190 -0.01834 -0.01623 -0.45907 D12 -1.46042 -0.00101 0.00166 -0.03916 -0.03752 -1.49794 D13 0.62661 0.00042 -0.00060 -0.00996 -0.01046 0.61615 D14 2.71714 -0.00019 0.00200 -0.02252 -0.02034 2.69680 D15 0.00835 0.00014 -0.00025 0.00283 0.00258 0.01093 D16 -3.13575 0.00008 -0.00001 0.00263 0.00264 -3.13311 D17 3.11928 -0.00005 -0.00010 -0.00792 -0.00809 3.11119 D18 -0.02482 -0.00011 0.00014 -0.00812 -0.00804 -0.03286 D19 -2.28944 0.00010 0.00176 -0.02156 -0.01991 -2.30935 D20 1.92480 -0.00097 -0.00136 -0.02354 -0.02505 1.89975 D21 -0.23746 -0.00105 0.00017 -0.02079 -0.02071 -0.25817 D22 0.88373 0.00034 0.00163 -0.01041 -0.00879 0.87494 D23 -1.18521 -0.00074 -0.00149 -0.01240 -0.01394 -1.19915 D24 2.93571 -0.00082 0.00004 -0.00965 -0.00959 2.92612 D25 -0.00504 -0.00010 0.00008 -0.00305 -0.00298 -0.00802 D26 3.13668 -0.00008 0.00021 -0.00230 -0.00209 3.13459 D27 3.13908 -0.00004 -0.00016 -0.00284 -0.00303 3.13604 D28 -0.00239 -0.00002 -0.00003 -0.00210 -0.00214 -0.00454 D29 -0.00329 -0.00002 0.00025 0.00001 0.00027 -0.00302 D30 -3.13728 0.00004 -0.00002 0.00058 0.00057 -3.13671 D31 3.13819 -0.00005 0.00012 -0.00074 -0.00063 3.13756 D32 0.00419 0.00001 -0.00015 -0.00017 -0.00032 0.00386 D33 0.00836 0.00009 -0.00043 0.00321 0.00279 0.01115 D34 -3.13112 0.00016 -0.00038 0.00257 0.00220 -3.12892 D35 -3.14082 0.00004 -0.00015 0.00266 0.00251 -3.13831 D36 0.00289 0.00011 -0.00011 0.00202 0.00191 0.00481 D37 0.90881 0.00055 -0.00308 0.03984 0.03638 0.94519 D38 3.01811 0.00081 -0.00279 0.04355 0.04051 3.05863 D39 -1.26136 0.00022 -0.00242 0.04167 0.03907 -1.22229 D40 0.85486 0.00291 -0.00290 0.04453 0.04169 0.89656 D41 -1.09533 -0.00085 -0.00441 0.01785 0.01347 -1.08186 D42 -1.31064 0.00314 -0.00064 0.05149 0.05083 -1.25982 D43 3.02235 -0.00063 -0.00215 0.02481 0.02261 3.04495 D44 2.99784 0.00179 -0.00180 0.03767 0.03598 3.03381 D45 1.04764 -0.00198 -0.00332 0.01099 0.00776 1.05540 D46 -1.12027 -0.00340 0.00278 -0.05149 -0.04876 -1.16903 D47 0.76825 0.00270 0.00581 -0.02449 -0.01869 0.74956 Item Value Threshold Converged? Maximum Force 0.010380 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.058416 0.001800 NO RMS Displacement 0.016694 0.001200 NO Predicted change in Energy=-6.525585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580854 -0.653566 0.258627 2 6 0 -0.677016 0.736749 0.114280 3 6 0 -1.922794 1.312583 -0.165410 4 6 0 -3.065406 0.529588 -0.289064 5 6 0 -2.971380 -0.856676 -0.141817 6 6 0 -1.735659 -1.436710 0.123009 7 1 0 -1.991584 2.391931 -0.284634 8 1 0 -4.023711 0.995390 -0.499805 9 1 0 -3.854471 -1.481161 -0.240216 10 1 0 -1.655459 -2.516364 0.226697 11 6 0 0.532280 1.647804 0.195353 12 1 0 0.329651 2.494633 0.854379 13 1 0 0.769064 2.046947 -0.797478 14 6 0 0.735674 -1.330542 0.575524 15 1 0 0.879615 -1.480724 1.652691 16 1 0 0.809538 -2.307317 0.088321 17 8 0 1.715167 1.045581 0.752833 18 16 0 2.211508 -0.382999 0.012467 19 8 0 2.122689 -0.275101 -1.471203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401092 0.000000 3 C 2.417924 1.400633 0.000000 4 C 2.805854 2.431050 1.390660 0.000000 5 C 2.432329 2.805119 2.409518 1.397230 0.000000 6 C 1.401885 2.417586 2.770707 2.409223 1.390531 7 H 3.400051 2.151011 1.088089 2.149752 3.396152 8 H 3.891984 3.412383 2.150880 1.086155 2.160024 9 H 3.413257 3.891145 3.397350 2.160584 1.086054 10 H 2.150770 3.398931 3.858245 3.395848 2.149887 11 C 2.557220 1.516243 2.503979 3.798474 4.319923 12 H 3.330930 2.156683 2.740569 4.085985 4.808377 13 H 3.198501 2.153850 2.860926 4.155000 4.780360 14 C 1.513924 2.546003 3.821328 4.319236 3.805440 15 H 2.181874 3.115605 4.354486 4.834765 4.294165 16 H 2.167276 3.387750 4.542432 4.817223 4.056188 17 O 2.898802 2.495129 3.761545 4.919926 5.136410 18 S 2.816219 3.099641 4.472035 5.363726 5.206775 19 O 3.231826 3.372825 4.537815 5.381571 5.296701 6 7 8 9 10 6 C 0.000000 7 H 3.858777 0.000000 8 H 3.396790 2.475109 0.000000 9 H 2.150179 4.298042 2.495863 0.000000 10 H 1.087583 4.946292 4.297539 2.474936 0.000000 11 C 3.829230 2.674697 4.654669 5.405897 4.703986 12 H 4.500651 2.587669 4.799302 5.874688 5.426301 13 H 4.388257 2.828994 4.915799 5.842531 5.267927 14 C 2.514663 4.694104 5.405371 4.664499 2.691723 15 H 3.030103 5.195620 5.899744 5.098497 3.087493 16 H 2.690202 5.483458 5.883371 4.747994 2.477712 17 O 4.297284 4.077868 5.874210 6.196083 4.932078 18 S 4.086889 5.045245 6.406273 6.169758 4.421604 19 O 4.333324 5.044626 6.351063 6.220640 4.709621 11 12 13 14 15 11 C 0.000000 12 H 1.092013 0.000000 13 H 1.095945 1.766957 0.000000 14 C 3.009393 3.856758 3.646050 0.000000 15 H 3.468740 4.091848 4.296511 1.097070 0.000000 16 H 3.966271 4.886293 4.443635 1.094034 1.770712 17 O 1.439680 2.007416 2.073960 2.576200 2.808933 18 S 2.641480 3.539911 2.939607 1.841999 2.381024 19 O 3.000728 4.036674 2.770940 2.688282 3.571761 16 17 18 19 16 H 0.000000 17 O 3.536052 0.000000 18 S 2.382074 1.683846 0.000000 19 O 2.878608 2.618513 1.490237 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 0.573235 -0.650296 -0.266886 2 6 0 0.666678 0.739859 -0.119245 3 6 0 1.911595 1.317604 0.160335 4 6 0 3.055987 0.536693 0.280671 5 6 0 2.964668 -0.849399 0.130138 6 6 0 1.729835 -1.431358 -0.134600 7 1 0 1.978284 2.396797 0.282122 8 1 0 4.013577 1.003975 0.491384 9 1 0 3.849178 -1.472280 0.225926 10 1 0 1.651757 -2.510920 -0.240838 11 6 0 -0.544612 1.648586 -0.196605 12 1 0 -0.344556 2.497448 -0.853799 13 1 0 -0.781009 2.044799 0.797490 14 6 0 -0.742267 -1.329238 -0.583834 15 1 0 -0.887216 -1.477078 -1.661190 16 1 0 -0.813499 -2.307355 -0.098940 17 8 0 -1.726925 1.045264 -0.754116 18 16 0 -2.219381 -0.386158 -0.016651 19 8 0 -2.128967 -0.281711 1.467169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481116 0.7331443 0.6207850 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 705.7777830571 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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002145 -0.000599 -0.002639 Ang= 0.40 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) = -858.249031934 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.001403048 -0.001165009 0.000097857 2 6 0.000739754 0.000630820 0.000578262 3 6 0.000983485 0.000621891 0.000302353 4 6 -0.000496856 -0.000836571 -0.000004593 5 6 -0.000690254 0.000798358 -0.000358103 6 6 0.001104826 -0.000678508 0.000094862 7 1 -0.000220185 0.000195062 -0.000038167 8 1 -0.000174080 0.000111277 -0.000014341 9 1 -0.000227088 -0.000079539 -0.000035188 10 1 -0.000089441 -0.000095006 0.000033466 11 6 -0.000838893 -0.000247787 -0.000614851 12 1 -0.000000227 0.001181865 0.001036840 13 1 0.000430632 -0.000437727 -0.001320906 14 6 -0.001763821 -0.000059719 -0.001109930 15 1 0.000358063 0.000867884 0.000362738 16 1 -0.000615672 -0.001011780 -0.000175995 17 8 -0.001798930 0.001465620 0.000637256 18 16 0.003409305 -0.002546928 0.001127651 19 8 -0.001513666 0.001285796 -0.000599212 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409305 RMS 0.000956539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001905352 RMS 0.000542538 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= -6.49D-04 DEPred=-6.53D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.4853D-01 4.5586D-01 Trust test= 9.95D-01 RLast= 1.52D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.01014 0.01424 0.01601 0.01849 Eigenvalues --- 0.02057 0.02069 0.02085 0.02126 0.02129 Eigenvalues --- 0.02149 0.04415 0.05526 0.06419 0.07393 Eigenvalues --- 0.08291 0.10192 0.12041 0.12242 0.12845 Eigenvalues --- 0.15948 0.15993 0.16000 0.16008 0.16641 Eigenvalues --- 0.19265 0.21996 0.22307 0.23281 0.24176 Eigenvalues --- 0.24358 0.25567 0.31247 0.32399 0.32506 Eigenvalues --- 0.32601 0.32768 0.33988 0.34854 0.34950 Eigenvalues --- 0.34969 0.35025 0.36093 0.40524 0.41053 Eigenvalues --- 0.41870 0.44131 0.45454 0.45835 0.46915 Eigenvalues --- 0.80921 RFO step: Lambda=-2.96633676D-04 EMin= 7.61292049D-03 Quartic linear search produced a step of 0.00925. Iteration 1 RMS(Cart)= 0.01441292 RMS(Int)= 0.00019425 Iteration 2 RMS(Cart)= 0.00018600 RMS(Int)= 0.00003955 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64768 0.00108 0.00005 0.00330 0.00335 2.65103 R2 2.64918 0.00010 -0.00005 -0.00113 -0.00118 2.64800 R3 2.86090 -0.00139 0.00001 -0.00270 -0.00267 2.85823 R4 2.64681 0.00001 -0.00003 -0.00107 -0.00111 2.64570 R5 2.86528 -0.00070 0.00009 0.00006 0.00014 2.86542 R6 2.62797 0.00083 0.00000 0.00171 0.00172 2.62969 R7 2.05619 0.00021 0.00000 0.00062 0.00062 2.05681 R8 2.64038 -0.00024 0.00001 -0.00044 -0.00042 2.63996 R9 2.05254 0.00020 -0.00001 0.00037 0.00037 2.05290 R10 2.62772 0.00108 -0.00001 0.00214 0.00214 2.62987 R11 2.05234 0.00023 -0.00001 0.00035 0.00034 2.05269 R12 2.05523 0.00009 0.00000 0.00028 0.00028 2.05551 R13 2.06361 0.00154 -0.00005 0.00282 0.00277 2.06638 R14 2.07104 0.00113 -0.00005 0.00167 0.00162 2.07265 R15 2.72060 -0.00011 -0.00003 -0.00057 -0.00063 2.71997 R16 2.07316 0.00028 -0.00005 -0.00081 -0.00086 2.07230 R17 2.06742 0.00094 -0.00002 0.00174 0.00172 2.06914 R18 3.48087 0.00064 0.00009 0.00548 0.00558 3.48646 R19 3.18201 0.00191 -0.00001 0.00478 0.00475 3.18676 R20 2.81614 0.00078 0.00015 0.00529 0.00544 2.82158 A1 2.08040 -0.00003 0.00004 0.00109 0.00114 2.08154 A2 2.12348 0.00044 -0.00003 -0.00067 -0.00074 2.12274 A3 2.07921 -0.00041 -0.00001 -0.00043 -0.00040 2.07881 A4 2.08241 0.00002 -0.00003 -0.00042 -0.00045 2.08196 A5 2.13648 0.00050 0.00001 0.00011 0.00003 2.13651 A6 2.06352 -0.00053 0.00002 0.00000 0.00007 2.06359 A7 2.11422 -0.00006 0.00000 -0.00055 -0.00056 2.11365 A8 2.07823 0.00024 -0.00001 0.00111 0.00110 2.07933 A9 2.09074 -0.00018 0.00002 -0.00055 -0.00053 2.09021 A10 2.08743 0.00011 0.00002 0.00083 0.00085 2.08828 A11 2.09522 -0.00008 -0.00003 -0.00100 -0.00102 2.09419 A12 2.10054 -0.00003 0.00001 0.00017 0.00017 2.10071 A13 2.08717 0.00007 0.00000 0.00018 0.00018 2.08735 A14 2.10160 -0.00010 0.00002 0.00004 0.00006 2.10166 A15 2.09439 0.00003 -0.00002 -0.00021 -0.00023 2.09416 A16 2.11466 -0.00012 -0.00002 -0.00111 -0.00114 2.11351 A17 2.07670 0.00016 0.00000 0.00064 0.00065 2.07734 A18 2.09183 -0.00003 0.00003 0.00046 0.00049 2.09233 A19 1.92861 0.00047 0.00006 0.00557 0.00569 1.93430 A20 1.92060 -0.00017 0.00001 -0.00159 -0.00159 1.91900 A21 2.00939 -0.00055 -0.00003 -0.00704 -0.00723 2.00215 A22 1.88008 0.00033 0.00000 0.00534 0.00533 1.88542 A23 1.81641 -0.00021 -0.00002 0.00091 0.00095 1.81736 A24 1.90246 0.00019 -0.00002 -0.00226 -0.00227 1.90020 A25 1.96150 0.00025 0.00006 -0.00065 -0.00068 1.96082 A26 1.94414 -0.00047 0.00005 0.00173 0.00182 1.94596 A27 1.98530 -0.00025 -0.00020 -0.00671 -0.00698 1.97832 A28 1.88196 0.00022 0.00013 0.00737 0.00752 1.88949 A29 1.83944 -0.00059 -0.00004 -0.00958 -0.00967 1.82978 A30 1.84321 0.00089 0.00001 0.00850 0.00854 1.85175 A31 2.01177 0.00003 -0.00033 -0.01306 -0.01359 1.99818 A32 1.63670 0.00021 0.00000 -0.00679 -0.00698 1.62972 A33 1.86902 -0.00090 0.00022 -0.00433 -0.00418 1.86484 A34 1.93773 -0.00154 0.00021 -0.01431 -0.01414 1.92359 D1 -0.00282 -0.00002 0.00000 0.00157 0.00157 -0.00125 D2 -3.10127 0.00012 0.00011 0.01025 0.01037 -3.09091 D3 -3.13012 -0.00013 -0.00003 0.00197 0.00194 -3.12818 D4 0.05461 0.00001 0.00007 0.01065 0.01073 0.06534 D5 -0.00818 0.00003 -0.00003 -0.00007 -0.00010 -0.00828 D6 3.13191 -0.00001 -0.00002 0.00007 0.00004 3.13195 D7 3.11949 0.00014 0.00001 -0.00046 -0.00046 3.11903 D8 -0.02361 0.00011 0.00001 -0.00033 -0.00032 -0.02393 D9 1.62937 -0.00033 -0.00031 -0.02696 -0.02727 1.60210 D10 -2.53972 -0.00020 -0.00006 -0.01664 -0.01670 -2.55642 D11 -0.45907 0.00043 -0.00015 -0.00905 -0.00919 -0.46826 D12 -1.49794 -0.00044 -0.00035 -0.02657 -0.02692 -1.52485 D13 0.61615 -0.00031 -0.00010 -0.01626 -0.01634 0.59981 D14 2.69680 0.00032 -0.00019 -0.00866 -0.00884 2.68797 D15 0.01093 0.00001 0.00002 -0.00110 -0.00108 0.00985 D16 -3.13311 0.00002 0.00002 0.00071 0.00074 -3.13238 D17 3.11119 -0.00010 -0.00007 -0.00942 -0.00951 3.10168 D18 -0.03286 -0.00009 -0.00007 -0.00761 -0.00769 -0.04055 D19 -2.30935 -0.00007 -0.00018 -0.02093 -0.02110 -2.33045 D20 1.89975 -0.00067 -0.00023 -0.03001 -0.03026 1.86949 D21 -0.25817 -0.00037 -0.00019 -0.02042 -0.02061 -0.27878 D22 0.87494 0.00005 -0.00008 -0.01232 -0.01238 0.86256 D23 -1.19915 -0.00054 -0.00013 -0.02140 -0.02154 -1.22069 D24 2.92612 -0.00024 -0.00009 -0.01181 -0.01189 2.91423 D25 -0.00802 -0.00002 -0.00003 -0.00088 -0.00091 -0.00893 D26 3.13459 -0.00001 -0.00002 -0.00008 -0.00010 3.13448 D27 3.13604 -0.00002 -0.00003 -0.00271 -0.00274 3.13330 D28 -0.00454 -0.00001 -0.00002 -0.00191 -0.00193 -0.00647 D29 -0.00302 0.00003 0.00000 0.00237 0.00237 -0.00065 D30 -3.13671 0.00001 0.00001 0.00019 0.00020 -3.13652 D31 3.13756 0.00002 -0.00001 0.00157 0.00156 3.13912 D32 0.00386 0.00000 0.00000 -0.00061 -0.00062 0.00324 D33 0.01115 -0.00003 0.00003 -0.00191 -0.00189 0.00926 D34 -3.12892 0.00000 0.00002 -0.00205 -0.00203 -3.13096 D35 -3.13831 -0.00002 0.00002 0.00026 0.00028 -3.13802 D36 0.00481 0.00002 0.00002 0.00012 0.00013 0.00494 D37 0.94519 -0.00003 0.00034 0.02826 0.02854 0.97373 D38 3.05863 0.00009 0.00037 0.03178 0.03211 3.09074 D39 -1.22229 0.00045 0.00036 0.03735 0.03769 -1.18459 D40 0.89656 -0.00073 0.00039 0.01542 0.01581 0.91237 D41 -1.08186 0.00103 0.00012 0.03403 0.03417 -1.04769 D42 -1.25982 -0.00047 0.00047 0.02722 0.02764 -1.23217 D43 3.04495 0.00129 0.00021 0.04583 0.04600 3.09095 D44 3.03381 -0.00084 0.00033 0.01943 0.01976 3.05357 D45 1.05540 0.00091 0.00007 0.03804 0.03812 1.09352 D46 -1.16903 0.00012 -0.00045 -0.02610 -0.02656 -1.19560 D47 0.74956 -0.00110 -0.00017 -0.03676 -0.03688 0.71268 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.079262 0.001800 NO RMS Displacement 0.014463 0.001200 NO Predicted change in Energy=-1.498415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579883 -0.656965 0.260415 2 6 0 -0.674958 0.735633 0.120178 3 6 0 -1.919602 1.312420 -0.159656 4 6 0 -3.062302 0.528832 -0.288848 5 6 0 -2.968854 -0.857935 -0.148231 6 6 0 -1.733283 -1.439998 0.118784 7 1 0 -1.988989 2.392315 -0.276549 8 1 0 -4.020115 0.996073 -0.499640 9 1 0 -3.852010 -1.481893 -0.251277 10 1 0 -1.653466 -2.520129 0.219310 11 6 0 0.536367 1.644638 0.195101 12 1 0 0.337791 2.504591 0.840658 13 1 0 0.784291 2.020956 -0.804843 14 6 0 0.734440 -1.334027 0.579531 15 1 0 0.886216 -1.462532 1.657962 16 1 0 0.805067 -2.317564 0.103539 17 8 0 1.709176 1.038377 0.768413 18 16 0 2.206221 -0.381030 0.005502 19 8 0 2.080746 -0.241720 -1.475794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402867 0.000000 3 C 2.418633 1.400046 0.000000 4 C 2.805390 2.430943 1.391570 0.000000 5 C 2.431988 2.805969 2.410706 1.397007 0.000000 6 C 1.401261 2.419385 2.772733 2.410134 1.391665 7 H 3.401767 2.151434 1.088417 2.150517 3.397165 8 H 3.891711 3.412049 2.151237 1.086349 2.160088 9 H 3.413085 3.892179 3.398644 2.160570 1.086234 10 H 2.150733 3.401072 3.860424 3.396940 2.151330 11 C 2.558839 1.516316 2.503598 3.798638 4.320570 12 H 3.342790 2.161936 2.741846 4.091460 4.818546 13 H 3.188574 2.153399 2.868679 4.158000 4.775484 14 C 1.512512 2.545761 3.820212 4.317358 3.804036 15 H 2.179798 3.103864 4.344733 4.831810 4.299935 16 H 2.168014 3.393046 4.546414 4.817933 4.054181 17 O 2.893447 2.489168 3.755587 4.913699 5.130322 18 S 2.811316 3.092132 4.462899 5.354609 5.199277 19 O 3.204028 3.331103 4.488914 5.334185 5.257433 6 7 8 9 10 6 C 0.000000 7 H 3.861126 0.000000 8 H 3.398012 2.474820 0.000000 9 H 2.151210 4.298950 2.496048 0.000000 10 H 1.087731 4.948794 4.299022 2.476485 0.000000 11 C 3.830420 2.675612 4.654550 5.406690 4.705448 12 H 4.513339 2.583537 4.802434 5.885474 5.440495 13 H 4.378295 2.847470 4.921976 5.837094 5.254807 14 C 2.512603 4.694206 5.403681 4.663435 2.690482 15 H 3.038314 5.183530 5.896784 5.108459 3.104548 16 H 2.685810 5.489461 5.884420 4.744745 2.469579 17 O 4.291256 4.074496 5.868094 6.190179 4.926646 18 S 4.080924 5.036943 6.396784 6.162791 4.417991 19 O 4.304110 4.993903 6.301231 6.183450 4.691361 11 12 13 14 15 11 C 0.000000 12 H 1.093479 0.000000 13 H 1.096800 1.772269 0.000000 14 C 3.009895 3.867881 3.629723 0.000000 15 H 3.452080 4.087397 4.267374 1.096614 0.000000 16 H 3.972358 4.900497 4.432646 1.094944 1.775921 17 O 1.439346 2.008905 2.072681 2.571787 2.779048 18 S 2.632051 3.537701 2.906559 1.844953 2.375433 19 O 2.955561 3.993252 2.692707 2.688873 3.568993 16 17 18 19 16 H 0.000000 17 O 3.538617 0.000000 18 S 2.392281 1.686358 0.000000 19 O 2.903581 2.610207 1.493115 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 0.570344 -0.653798 -0.268108 2 6 0 0.658173 0.739250 -0.127616 3 6 0 1.900403 1.322750 0.149007 4 6 0 3.047732 0.545390 0.274762 5 6 0 2.961497 -0.841818 0.133888 6 6 0 1.728403 -1.430548 -0.129943 7 1 0 1.964194 2.402968 0.266109 8 1 0 4.003547 1.017798 0.483092 9 1 0 3.848338 -1.460963 0.234272 10 1 0 1.654230 -2.511064 -0.230649 11 6 0 -0.558317 1.641630 -0.198868 12 1 0 -0.366234 2.502888 -0.844650 13 1 0 -0.805544 2.016227 0.801894 14 6 0 -0.741123 -1.337939 -0.583858 15 1 0 -0.895161 -1.466889 -1.661915 16 1 0 -0.805048 -2.322018 -0.108039 17 8 0 -1.729360 1.029155 -0.769176 18 16 0 -2.216518 -0.393227 -0.005428 19 8 0 -2.087729 -0.253759 1.475570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1461978 0.7372590 0.6246411 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 706.4727604236 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= 4.09D-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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003417 -0.001363 -0.001233 Ang= 0.44 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) = -858.249211058 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.001233395 -0.000149412 -0.000026988 2 6 0.000222603 0.000497786 0.000288523 3 6 0.000425220 0.000236611 0.000234488 4 6 -0.000370823 -0.000601471 -0.000060765 5 6 -0.000330182 0.000588762 -0.000055460 6 6 0.000337364 -0.000132031 -0.000092556 7 1 -0.000143288 -0.000048050 0.000042419 8 1 -0.000104185 -0.000009646 -0.000004871 9 1 -0.000128828 -0.000001459 -0.000049725 10 1 -0.000108246 0.000036503 -0.000013015 11 6 -0.000648679 -0.000525309 -0.000293410 12 1 0.000012734 0.000342814 0.000238854 13 1 -0.000030255 -0.000183847 -0.000588739 14 6 -0.000100514 0.000344687 -0.000987623 15 1 0.000064063 -0.000102517 0.000545554 16 1 -0.000395538 -0.000387221 0.000322879 17 8 -0.000444688 0.001311304 0.001110900 18 16 0.000299105 -0.001343330 -0.002378956 19 8 0.000210741 0.000125825 0.001768493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378956 RMS 0.000598900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001760533 RMS 0.000315022 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= -1.79D-04 DEPred=-1.50D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 3.9784D-01 Trust test= 1.20D+00 RLast= 1.33D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00702 0.00858 0.01422 0.01600 0.02025 Eigenvalues --- 0.02062 0.02070 0.02090 0.02127 0.02130 Eigenvalues --- 0.02149 0.04516 0.05571 0.06600 0.07356 Eigenvalues --- 0.08222 0.10120 0.11879 0.12306 0.12435 Eigenvalues --- 0.15984 0.15999 0.16000 0.16017 0.16577 Eigenvalues --- 0.19189 0.22000 0.22298 0.23246 0.24241 Eigenvalues --- 0.24627 0.25566 0.31331 0.32396 0.32497 Eigenvalues --- 0.32668 0.32760 0.33061 0.34828 0.34945 Eigenvalues --- 0.34954 0.35015 0.35254 0.40196 0.41047 Eigenvalues --- 0.41893 0.44340 0.45576 0.45835 0.46459 Eigenvalues --- 0.86593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.92751327D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24627 -0.24627 Iteration 1 RMS(Cart)= 0.00916059 RMS(Int)= 0.00006015 Iteration 2 RMS(Cart)= 0.00006644 RMS(Int)= 0.00002281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65103 0.00022 0.00083 0.00023 0.00105 2.65208 R2 2.64800 0.00027 -0.00029 0.00043 0.00014 2.64814 R3 2.85823 -0.00045 -0.00066 -0.00065 -0.00129 2.85695 R4 2.64570 0.00015 -0.00027 0.00015 -0.00013 2.64558 R5 2.86542 -0.00066 0.00003 -0.00219 -0.00217 2.86325 R6 2.62969 0.00040 0.00042 0.00080 0.00123 2.63091 R7 2.05681 -0.00004 0.00015 -0.00023 -0.00007 2.05674 R8 2.63996 -0.00053 -0.00010 -0.00138 -0.00148 2.63848 R9 2.05290 0.00009 0.00009 0.00019 0.00028 2.05318 R10 2.62987 0.00048 0.00053 0.00095 0.00148 2.63134 R11 2.05269 0.00011 0.00008 0.00023 0.00031 2.05300 R12 2.05551 -0.00005 0.00007 -0.00019 -0.00012 2.05539 R13 2.06638 0.00041 0.00068 0.00052 0.00120 2.06757 R14 2.07265 0.00047 0.00040 0.00091 0.00131 2.07396 R15 2.71997 0.00033 -0.00016 0.00094 0.00076 2.72073 R16 2.07230 0.00056 -0.00021 0.00156 0.00134 2.07364 R17 2.06914 0.00018 0.00042 0.00005 0.00047 2.06961 R18 3.48646 0.00001 0.00137 0.00073 0.00212 3.48858 R19 3.18676 0.00156 0.00117 0.00477 0.00594 3.19270 R20 2.82158 -0.00176 0.00134 -0.00146 -0.00012 2.82145 A1 2.08154 -0.00035 0.00028 -0.00154 -0.00126 2.08028 A2 2.12274 0.00053 -0.00018 0.00191 0.00168 2.12443 A3 2.07881 -0.00018 -0.00010 -0.00042 -0.00049 2.07832 A4 2.08196 0.00008 -0.00011 0.00049 0.00039 2.08235 A5 2.13651 -0.00004 0.00001 -0.00148 -0.00156 2.13494 A6 2.06359 -0.00004 0.00002 0.00073 0.00079 2.06439 A7 2.11365 0.00012 -0.00014 0.00055 0.00040 2.11405 A8 2.07933 0.00008 0.00027 0.00052 0.00080 2.08012 A9 2.09021 -0.00020 -0.00013 -0.00107 -0.00119 2.08901 A10 2.08828 -0.00009 0.00021 -0.00063 -0.00042 2.08786 A11 2.09419 0.00010 -0.00025 0.00066 0.00040 2.09460 A12 2.10071 -0.00001 0.00004 -0.00003 0.00001 2.10072 A13 2.08735 0.00004 0.00004 0.00002 0.00007 2.08742 A14 2.10166 -0.00010 0.00002 -0.00046 -0.00045 2.10121 A15 2.09416 0.00006 -0.00006 0.00044 0.00038 2.09455 A16 2.11351 0.00021 -0.00028 0.00110 0.00081 2.11432 A17 2.07734 0.00000 0.00016 0.00008 0.00024 2.07758 A18 2.09233 -0.00021 0.00012 -0.00117 -0.00105 2.09128 A19 1.93430 0.00010 0.00140 0.00091 0.00235 1.93665 A20 1.91900 -0.00025 -0.00039 -0.00233 -0.00271 1.91629 A21 2.00215 -0.00008 -0.00178 -0.00097 -0.00287 1.99928 A22 1.88542 0.00014 0.00131 0.00127 0.00258 1.88799 A23 1.81736 -0.00017 0.00023 -0.00025 0.00002 1.81738 A24 1.90020 0.00028 -0.00056 0.00167 0.00113 1.90132 A25 1.96082 -0.00002 -0.00017 -0.00156 -0.00175 1.95907 A26 1.94596 -0.00013 0.00045 -0.00017 0.00028 1.94624 A27 1.97832 -0.00018 -0.00172 0.00035 -0.00140 1.97692 A28 1.88949 -0.00015 0.00185 -0.00238 -0.00052 1.88897 A29 1.82978 0.00006 -0.00238 -0.00154 -0.00394 1.82584 A30 1.85175 0.00047 0.00210 0.00547 0.00759 1.85935 A31 1.99818 -0.00020 -0.00335 -0.00285 -0.00630 1.99188 A32 1.62972 -0.00008 -0.00172 0.00001 -0.00176 1.62795 A33 1.86484 0.00028 -0.00103 0.00349 0.00243 1.86728 A34 1.92359 -0.00031 -0.00348 -0.00026 -0.00375 1.91984 D1 -0.00125 0.00000 0.00039 0.00319 0.00358 0.00233 D2 -3.09091 0.00003 0.00255 0.00903 0.01159 -3.07932 D3 -3.12818 0.00003 0.00048 0.00759 0.00808 -3.12010 D4 0.06534 0.00005 0.00264 0.01344 0.01609 0.08143 D5 -0.00828 0.00000 -0.00003 -0.00240 -0.00243 -0.01071 D6 3.13195 0.00001 0.00001 -0.00002 -0.00001 3.13194 D7 3.11903 -0.00001 -0.00011 -0.00668 -0.00680 3.11223 D8 -0.02393 -0.00001 -0.00008 -0.00429 -0.00437 -0.02830 D9 1.60210 -0.00005 -0.00672 -0.00504 -0.01175 1.59035 D10 -2.55642 -0.00036 -0.00411 -0.00937 -0.01348 -2.56990 D11 -0.46826 0.00002 -0.00226 -0.00217 -0.00443 -0.47269 D12 -1.52485 -0.00003 -0.00663 -0.00063 -0.00725 -1.53210 D13 0.59981 -0.00034 -0.00403 -0.00496 -0.00898 0.59083 D14 2.68797 0.00004 -0.00218 0.00224 0.00008 2.68804 D15 0.00985 -0.00001 -0.00027 -0.00202 -0.00229 0.00756 D16 -3.13238 -0.00003 0.00018 -0.00122 -0.00103 -3.13341 D17 3.10168 -0.00003 -0.00234 -0.00769 -0.01004 3.09164 D18 -0.04055 -0.00005 -0.00189 -0.00688 -0.00879 -0.04933 D19 -2.33045 -0.00010 -0.00520 -0.01873 -0.02391 -2.35436 D20 1.86949 -0.00019 -0.00745 -0.01939 -0.02685 1.84264 D21 -0.27878 -0.00030 -0.00508 -0.01906 -0.02412 -0.30290 D22 0.86256 -0.00008 -0.00305 -0.01294 -0.01597 0.84659 D23 -1.22069 -0.00017 -0.00531 -0.01360 -0.01891 -1.23960 D24 2.91423 -0.00028 -0.00293 -0.01326 -0.01618 2.89805 D25 -0.00893 0.00001 -0.00022 -0.00001 -0.00024 -0.00917 D26 3.13448 0.00000 -0.00003 0.00027 0.00024 3.13473 D27 3.13330 0.00002 -0.00068 -0.00082 -0.00150 3.13180 D28 -0.00647 0.00001 -0.00048 -0.00054 -0.00102 -0.00749 D29 -0.00065 0.00000 0.00058 0.00085 0.00143 0.00079 D30 -3.13652 0.00001 0.00005 0.00067 0.00072 -3.13580 D31 3.13912 0.00001 0.00038 0.00057 0.00095 3.14007 D32 0.00324 0.00002 -0.00015 0.00039 0.00024 0.00349 D33 0.00926 0.00000 -0.00046 0.00038 -0.00009 0.00918 D34 -3.13096 -0.00001 -0.00050 -0.00203 -0.00253 -3.13349 D35 -3.13802 -0.00001 0.00007 0.00055 0.00062 -3.13740 D36 0.00494 -0.00001 0.00003 -0.00186 -0.00183 0.00311 D37 0.97373 0.00010 0.00703 0.01173 0.01873 0.99246 D38 3.09074 0.00007 0.00791 0.01213 0.02002 3.11075 D39 -1.18459 0.00027 0.00928 0.01418 0.02347 -1.16113 D40 0.91237 -0.00023 0.00389 -0.00391 -0.00002 0.91235 D41 -1.04769 0.00007 0.00841 -0.00429 0.00413 -1.04356 D42 -1.23217 -0.00014 0.00681 -0.00113 0.00566 -1.22651 D43 3.09095 0.00016 0.01133 -0.00151 0.00981 3.10076 D44 3.05357 -0.00019 0.00487 -0.00009 0.00478 3.05835 D45 1.09352 0.00011 0.00939 -0.00047 0.00893 1.10244 D46 -1.19560 0.00001 -0.00654 -0.00066 -0.00718 -1.20278 D47 0.71268 0.00022 -0.00908 0.00307 -0.00599 0.70669 Item Value Threshold Converged? Maximum Force 0.001761 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.040373 0.001800 NO RMS Displacement 0.009168 0.001200 NO Predicted change in Energy=-3.542486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578263 -0.657336 0.257467 2 6 0 -0.675328 0.736282 0.123296 3 6 0 -1.921106 1.313305 -0.150603 4 6 0 -3.063949 0.529272 -0.282800 5 6 0 -2.968579 -0.857487 -0.151459 6 6 0 -1.731412 -1.440017 0.111194 7 1 0 -1.992628 2.393617 -0.261866 8 1 0 -4.022794 0.996726 -0.489140 9 1 0 -3.851458 -1.481608 -0.257587 10 1 0 -1.651675 -2.520545 0.206684 11 6 0 0.536915 1.642870 0.188784 12 1 0 0.340238 2.514403 0.820314 13 1 0 0.789086 1.999592 -0.818019 14 6 0 0.733934 -1.335369 0.580022 15 1 0 0.883741 -1.457920 1.660144 16 1 0 0.801974 -2.322480 0.110523 17 8 0 1.704332 1.039169 0.776630 18 16 0 2.207618 -0.380232 0.010847 19 8 0 2.086208 -0.232199 -1.469877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403423 0.000000 3 C 2.419334 1.399978 0.000000 4 C 2.806877 2.431723 1.392220 0.000000 5 C 2.433288 2.806170 2.410299 1.396226 0.000000 6 C 1.401334 2.419036 2.772238 2.410183 1.392446 7 H 3.402712 2.151833 1.088378 2.150337 3.396226 8 H 3.893346 3.412981 2.152190 1.086496 2.159516 9 H 3.414456 3.892545 3.398418 2.159732 1.086401 10 H 2.150892 3.401048 3.859877 3.396394 2.151339 11 C 2.557203 1.515165 2.503131 3.798515 4.319264 12 H 3.349683 2.163082 2.738429 4.092199 4.823096 13 H 3.175780 2.150937 2.874295 4.158627 4.767310 14 C 1.511831 2.546833 3.820802 4.318016 3.804213 15 H 2.178507 3.099535 4.338855 4.827858 4.299161 16 H 2.167798 3.396853 4.549976 4.820015 4.053628 17 O 2.891004 2.486236 3.752161 4.911099 5.127841 18 S 2.810470 3.093642 4.465478 5.357503 5.200685 19 O 3.203727 3.332002 4.493065 5.339767 5.261186 6 7 8 9 10 6 C 0.000000 7 H 3.860590 0.000000 8 H 3.398315 2.474779 0.000000 9 H 2.152284 4.297980 2.495017 0.000000 10 H 1.087666 4.948209 4.298555 2.476688 0.000000 11 C 3.828253 2.676807 4.654894 5.405500 4.703644 12 H 4.520180 2.574483 4.801464 5.890695 5.449308 13 H 4.364316 2.863999 4.926265 5.828163 5.238221 14 C 2.511709 4.695556 5.404465 4.663561 2.689824 15 H 3.039505 5.177060 5.892265 5.108851 3.109670 16 H 2.682683 5.494546 5.886859 4.743101 2.463508 17 O 4.288765 4.071918 5.865488 6.187951 4.925361 18 S 4.080339 5.040899 6.400315 6.164210 4.417401 19 O 4.304978 4.999110 6.308091 6.187613 4.692457 11 12 13 14 15 11 C 0.000000 12 H 1.094113 0.000000 13 H 1.097494 1.775001 0.000000 14 C 3.010281 3.877304 3.616562 0.000000 15 H 3.449649 4.096347 4.254954 1.097325 0.000000 16 H 3.974969 4.910442 4.420708 1.095193 1.776366 17 O 1.439749 2.009721 2.074365 2.572695 2.772981 18 S 2.629800 3.538538 2.891852 1.846075 2.373656 19 O 2.944036 3.979599 2.662393 2.692158 3.570062 16 17 18 19 16 H 0.000000 17 O 3.543816 0.000000 18 S 2.399604 1.689503 0.000000 19 O 2.918251 2.609406 1.493049 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 0.569061 -0.654719 -0.264052 2 6 0 0.658587 0.739276 -0.128559 3 6 0 1.901942 1.323113 0.141885 4 6 0 3.049691 0.545491 0.269363 5 6 0 2.961830 -0.841639 0.136703 6 6 0 1.727155 -1.430945 -0.122530 7 1 0 1.967644 2.403687 0.254185 8 1 0 4.006524 1.018194 0.473072 9 1 0 3.848619 -1.460810 0.239165 10 1 0 1.653292 -2.511801 -0.219030 11 6 0 -0.559041 1.638975 -0.188955 12 1 0 -0.369461 2.512355 -0.820105 13 1 0 -0.809902 1.993077 0.819099 14 6 0 -0.740295 -1.339888 -0.583051 15 1 0 -0.892988 -1.462041 -1.662813 16 1 0 -0.801118 -2.327916 -0.114493 17 8 0 -1.724929 1.029276 -0.773636 18 16 0 -2.217526 -0.393875 -0.007863 19 8 0 -2.092044 -0.246868 1.472624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486786 0.7370625 0.6243885 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 706.4379272911 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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000436 0.000205 0.000128 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) = -858.249257402 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.000220184 -0.000080178 -0.000042253 2 6 -0.000205015 0.000257900 -0.000003590 3 6 0.000074871 -0.000016510 0.000106021 4 6 -0.000079961 -0.000055033 -0.000044737 5 6 0.000025826 0.000003365 0.000021968 6 6 -0.000042875 0.000038350 0.000057560 7 1 -0.000002395 -0.000026251 0.000054542 8 1 0.000010689 0.000001281 0.000030637 9 1 0.000023424 -0.000025809 -0.000030940 10 1 -0.000055288 -0.000019610 -0.000020449 11 6 -0.000216262 -0.000131397 0.000152220 12 1 0.000052375 0.000049115 -0.000177763 13 1 0.000073482 -0.000077316 -0.000031306 14 6 0.000172618 0.000619972 -0.000508553 15 1 -0.000031786 -0.000157765 0.000138733 16 1 -0.000015905 -0.000027819 0.000158091 17 8 -0.000288445 0.000572003 0.000438551 18 16 0.000085307 -0.000719071 -0.001971038 19 8 0.000199157 -0.000205227 0.001672305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971038 RMS 0.000396985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001695511 RMS 0.000204500 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= -4.63D-05 DEPred=-3.54D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 8.4853D-01 2.2936D-01 Trust test= 1.31D+00 RLast= 7.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00511 0.00869 0.01428 0.01602 0.02018 Eigenvalues --- 0.02059 0.02076 0.02088 0.02127 0.02131 Eigenvalues --- 0.02149 0.04434 0.05625 0.06548 0.07361 Eigenvalues --- 0.08345 0.10059 0.11787 0.12362 0.12869 Eigenvalues --- 0.15974 0.15995 0.16000 0.16036 0.17027 Eigenvalues --- 0.19085 0.21997 0.22547 0.23414 0.24317 Eigenvalues --- 0.24866 0.26313 0.31223 0.31782 0.32413 Eigenvalues --- 0.32556 0.32730 0.33239 0.34683 0.34904 Eigenvalues --- 0.34962 0.34998 0.35273 0.40272 0.41067 Eigenvalues --- 0.42101 0.44309 0.45823 0.45915 0.46875 Eigenvalues --- 0.84667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.87214632D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53639 -0.62184 0.08545 Iteration 1 RMS(Cart)= 0.00798453 RMS(Int)= 0.00003965 Iteration 2 RMS(Cart)= 0.00004482 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65208 0.00002 0.00028 0.00018 0.00045 2.65253 R2 2.64814 0.00006 0.00017 -0.00015 0.00003 2.64817 R3 2.85695 -0.00007 -0.00046 -0.00021 -0.00067 2.85628 R4 2.64558 -0.00007 0.00003 -0.00045 -0.00042 2.64515 R5 2.86325 -0.00008 -0.00118 0.00026 -0.00093 2.86232 R6 2.63091 0.00007 0.00051 0.00005 0.00057 2.63148 R7 2.05674 -0.00003 -0.00009 0.00003 -0.00007 2.05667 R8 2.63848 -0.00003 -0.00076 0.00047 -0.00028 2.63820 R9 2.05318 -0.00001 0.00012 -0.00011 0.00001 2.05319 R10 2.63134 -0.00006 0.00061 -0.00035 0.00026 2.63160 R11 2.05300 0.00000 0.00014 -0.00008 0.00006 2.05306 R12 2.05539 0.00001 -0.00009 0.00017 0.00008 2.05547 R13 2.06757 -0.00007 0.00041 -0.00033 0.00007 2.06765 R14 2.07396 0.00002 0.00057 -0.00018 0.00039 2.07435 R15 2.72073 0.00013 0.00046 -0.00028 0.00017 2.72090 R16 2.07364 0.00015 0.00079 -0.00007 0.00072 2.07436 R17 2.06961 -0.00004 0.00011 -0.00006 0.00005 2.06966 R18 3.48858 -0.00029 0.00066 -0.00113 -0.00046 3.48811 R19 3.19270 0.00077 0.00278 0.00185 0.00464 3.19734 R20 2.82145 -0.00170 -0.00053 -0.00150 -0.00203 2.81942 A1 2.08028 -0.00005 -0.00077 0.00038 -0.00039 2.07989 A2 2.12443 0.00010 0.00097 -0.00020 0.00074 2.12516 A3 2.07832 -0.00004 -0.00023 -0.00021 -0.00042 2.07789 A4 2.08235 0.00002 0.00025 0.00007 0.00033 2.08269 A5 2.13494 -0.00020 -0.00084 -0.00118 -0.00207 2.13287 A6 2.06439 0.00018 0.00042 0.00110 0.00155 2.06593 A7 2.11405 0.00001 0.00026 -0.00032 -0.00007 2.11399 A8 2.08012 -0.00001 0.00033 -0.00015 0.00019 2.08031 A9 2.08901 0.00000 -0.00060 0.00047 -0.00012 2.08889 A10 2.08786 -0.00002 -0.00030 0.00019 -0.00011 2.08775 A11 2.09460 0.00001 0.00030 -0.00037 -0.00006 2.09454 A12 2.10072 0.00002 -0.00001 0.00018 0.00018 2.10090 A13 2.08742 0.00001 0.00002 0.00009 0.00011 2.08753 A14 2.10121 0.00003 -0.00025 0.00046 0.00022 2.10143 A15 2.09455 -0.00003 0.00022 -0.00055 -0.00032 2.09422 A16 2.11432 0.00003 0.00053 -0.00039 0.00014 2.11446 A17 2.07758 0.00004 0.00007 0.00050 0.00057 2.07816 A18 2.09128 -0.00008 -0.00060 -0.00011 -0.00071 2.09057 A19 1.93665 0.00004 0.00077 0.00166 0.00245 1.93910 A20 1.91629 0.00002 -0.00132 0.00053 -0.00078 1.91552 A21 1.99928 0.00005 -0.00092 -0.00046 -0.00144 1.99784 A22 1.88799 -0.00004 0.00093 -0.00057 0.00035 1.88834 A23 1.81738 -0.00004 -0.00007 0.00086 0.00081 1.81820 A24 1.90132 -0.00003 0.00080 -0.00209 -0.00128 1.90004 A25 1.95907 -0.00016 -0.00088 -0.00106 -0.00193 1.95714 A26 1.94624 -0.00002 -0.00001 0.00027 0.00025 1.94649 A27 1.97692 0.00033 -0.00015 0.00283 0.00266 1.97958 A28 1.88897 -0.00007 -0.00092 -0.00098 -0.00190 1.88706 A29 1.82584 0.00002 -0.00129 -0.00054 -0.00183 1.82401 A30 1.85935 -0.00011 0.00334 -0.00068 0.00266 1.86201 A31 1.99188 0.00010 -0.00222 -0.00007 -0.00231 1.98957 A32 1.62795 -0.00031 -0.00035 -0.00121 -0.00155 1.62641 A33 1.86728 0.00004 0.00166 -0.00067 0.00098 1.86826 A34 1.91984 0.00006 -0.00080 0.00022 -0.00058 1.91926 D1 0.00233 -0.00001 0.00179 0.00072 0.00251 0.00484 D2 -3.07932 -0.00004 0.00533 0.00080 0.00613 -3.07319 D3 -3.12010 0.00002 0.00417 0.00286 0.00703 -3.11307 D4 0.08143 -0.00001 0.00771 0.00294 0.01065 0.09208 D5 -0.01071 0.00003 -0.00130 0.00091 -0.00039 -0.01110 D6 3.13194 0.00000 -0.00001 -0.00025 -0.00026 3.13169 D7 3.11223 0.00000 -0.00361 -0.00117 -0.00478 3.10745 D8 -0.02830 -0.00003 -0.00232 -0.00233 -0.00464 -0.03294 D9 1.59035 0.00004 -0.00397 0.00192 -0.00206 1.58829 D10 -2.56990 -0.00017 -0.00580 0.00008 -0.00572 -2.57562 D11 -0.47269 -0.00009 -0.00159 0.00140 -0.00018 -0.47287 D12 -1.53210 0.00008 -0.00159 0.00405 0.00246 -1.52964 D13 0.59083 -0.00013 -0.00342 0.00221 -0.00120 0.58963 D14 2.68804 -0.00006 0.00080 0.00353 0.00434 2.69238 D15 0.00756 -0.00001 -0.00114 -0.00132 -0.00246 0.00510 D16 -3.13341 -0.00003 -0.00062 -0.00166 -0.00227 -3.13568 D17 3.09164 0.00001 -0.00457 -0.00148 -0.00606 3.08558 D18 -0.04933 -0.00001 -0.00406 -0.00181 -0.00588 -0.05521 D19 -2.35436 -0.00009 -0.01102 -0.00886 -0.01988 -2.37424 D20 1.84264 -0.00008 -0.01182 -0.00954 -0.02136 1.82128 D21 -0.30290 -0.00008 -0.01118 -0.00687 -0.01804 -0.32094 D22 0.84659 -0.00012 -0.00751 -0.00875 -0.01625 0.83033 D23 -1.23960 -0.00011 -0.00830 -0.00943 -0.01774 -1.25734 D24 2.89805 -0.00011 -0.00766 -0.00676 -0.01442 2.88363 D25 -0.00917 0.00001 -0.00005 0.00029 0.00023 -0.00893 D26 3.13473 -0.00001 0.00014 -0.00025 -0.00011 3.13461 D27 3.13180 0.00003 -0.00057 0.00062 0.00005 3.13185 D28 -0.00749 0.00001 -0.00038 0.00008 -0.00030 -0.00779 D29 0.00079 0.00001 0.00057 0.00134 0.00191 0.00270 D30 -3.13580 0.00001 0.00037 0.00069 0.00106 -3.13473 D31 3.14007 0.00003 0.00038 0.00188 0.00226 -3.14085 D32 0.00349 0.00003 0.00018 0.00123 0.00141 0.00490 D33 0.00918 -0.00003 0.00012 -0.00196 -0.00184 0.00734 D34 -3.13349 0.00000 -0.00118 -0.00079 -0.00197 -3.13546 D35 -3.13740 -0.00003 0.00031 -0.00130 -0.00099 -3.13840 D36 0.00311 0.00000 -0.00099 -0.00014 -0.00113 0.00199 D37 0.99246 0.00009 0.00761 0.00557 0.01317 1.00564 D38 3.11075 0.00014 0.00799 0.00796 0.01595 3.12670 D39 -1.16113 0.00006 0.00937 0.00682 0.01619 -1.14493 D40 0.91235 -0.00011 -0.00136 -0.00313 -0.00450 0.90785 D41 -1.04356 -0.00007 -0.00070 -0.00281 -0.00352 -1.04708 D42 -1.22651 -0.00012 0.00067 -0.00311 -0.00243 -1.22894 D43 3.10076 -0.00008 0.00133 -0.00279 -0.00145 3.09931 D44 3.05835 -0.00001 0.00087 -0.00148 -0.00059 3.05776 D45 1.10244 0.00004 0.00153 -0.00115 0.00039 1.10283 D46 -1.20278 0.00013 -0.00158 0.00020 -0.00135 -1.20413 D47 0.70669 0.00006 -0.00006 -0.00097 -0.00103 0.70567 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.034976 0.001800 NO RMS Displacement 0.007986 0.001200 NO Predicted change in Energy=-1.235087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578095 -0.656650 0.253652 2 6 0 -0.676943 0.737487 0.123754 3 6 0 -1.923854 1.314460 -0.143875 4 6 0 -3.066407 0.529634 -0.277036 5 6 0 -2.969029 -0.857478 -0.152677 6 6 0 -1.730826 -1.439772 0.106318 7 1 0 -1.996987 2.395178 -0.249671 8 1 0 -4.026316 0.997104 -0.478360 9 1 0 -3.851139 -1.482447 -0.260543 10 1 0 -1.650719 -2.520640 0.198060 11 6 0 0.536680 1.641823 0.183146 12 1 0 0.341502 2.522921 0.801805 13 1 0 0.794776 1.983145 -0.827709 14 6 0 0.733295 -1.334516 0.578185 15 1 0 0.878710 -1.457929 1.659195 16 1 0 0.801597 -2.322412 0.110319 17 8 0 1.699596 1.040658 0.782620 18 16 0 2.210797 -0.379931 0.018864 19 8 0 2.100213 -0.230591 -1.461492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403660 0.000000 3 C 2.419581 1.399754 0.000000 4 C 2.807240 2.431742 1.392520 0.000000 5 C 2.433516 2.806062 2.410349 1.396076 0.000000 6 C 1.401349 2.418973 2.772301 2.410248 1.392584 7 H 3.402975 2.151720 1.088344 2.150503 3.396181 8 H 3.893709 3.412952 2.152427 1.086502 2.159491 9 H 3.414550 3.892468 3.398636 2.159756 1.086434 10 H 2.151296 3.401346 3.859989 3.396183 2.151061 11 C 2.555517 1.514672 2.503665 3.798811 4.318481 12 H 3.354966 2.164430 2.736151 4.092790 4.826774 13 H 3.165853 2.150093 2.881964 4.162291 4.763510 14 C 1.511479 2.547249 3.820849 4.317892 3.803804 15 H 2.177127 3.097981 4.334924 4.823209 4.295174 16 H 2.167685 3.398418 4.551872 4.821376 4.053741 17 O 2.889383 2.484744 3.750033 4.909052 5.125793 18 S 2.812403 3.098171 4.471329 5.363184 5.204620 19 O 3.208828 3.341074 4.507373 5.354889 5.272874 6 7 8 9 10 6 C 0.000000 7 H 3.860624 0.000000 8 H 3.398454 2.474891 0.000000 9 H 2.152239 4.298136 2.495256 0.000000 10 H 1.087708 4.948296 4.298317 2.475885 0.000000 11 C 3.826711 2.678496 4.655554 5.404708 4.702237 12 H 4.525614 2.567187 4.800497 5.894895 5.456277 13 H 4.355162 2.880597 4.933279 5.823789 5.226540 14 C 2.511101 4.695786 5.404316 4.662872 2.689778 15 H 3.036682 5.172991 5.886902 5.104651 3.108422 16 H 2.681835 5.497029 5.888504 4.742471 2.461879 17 O 4.286923 4.070021 5.863278 6.185862 4.924344 18 S 4.082561 5.047651 6.406639 6.167712 4.418829 19 O 4.312425 5.014999 6.325199 6.199033 4.697652 11 12 13 14 15 11 C 0.000000 12 H 1.094152 0.000000 13 H 1.097698 1.775424 0.000000 14 C 3.008871 3.883726 3.603775 0.000000 15 H 3.450241 4.107417 4.246495 1.097706 0.000000 16 H 3.973744 4.916004 4.406559 1.095218 1.775470 17 O 1.439841 2.010445 2.073677 2.572350 2.772214 18 S 2.630046 3.540311 2.882000 1.845829 2.372176 19 O 2.942006 3.974595 2.646974 2.692100 3.568909 16 17 18 19 16 H 0.000000 17 O 3.545226 0.000000 18 S 2.401550 1.691958 0.000000 19 O 2.921081 2.610096 1.491973 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 0.569374 -0.654460 -0.259034 2 6 0 0.661342 0.739862 -0.126105 3 6 0 1.906178 1.322775 0.138293 4 6 0 3.053348 0.543685 0.265293 5 6 0 2.962834 -0.843618 0.137916 6 6 0 1.726767 -1.431827 -0.117895 7 1 0 1.973996 2.403606 0.246451 8 1 0 4.011519 1.015738 0.464188 9 1 0 3.848628 -1.464171 0.240979 10 1 0 1.652028 -2.512879 -0.211973 11 6 0 -0.557253 1.637906 -0.178782 12 1 0 -0.369040 2.521517 -0.796013 13 1 0 -0.813377 1.975412 0.833854 14 6 0 -0.739618 -1.338468 -0.580343 15 1 0 -0.888410 -1.460033 -1.661102 16 1 0 -0.800957 -2.327840 -0.114636 17 8 0 -1.719205 1.032048 -0.775394 18 16 0 -2.220045 -0.393067 -0.013209 19 8 0 -2.104732 -0.246724 1.467085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1524490 0.7359225 0.6232465 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 706.2984933223 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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000378 0.000513 0.000375 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) = -858.249274454 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000167574 0.000017205 -0.000027825 2 6 -0.000143959 0.000100956 -0.000035637 3 6 -0.000129949 -0.000100829 0.000032789 4 6 0.000033219 0.000066646 -0.000023502 5 6 0.000044519 -0.000034749 0.000053011 6 6 -0.000047222 0.000033046 0.000036550 7 1 0.000026477 -0.000018777 0.000019165 8 1 0.000016228 -0.000007676 0.000008941 9 1 0.000024329 0.000005694 -0.000007049 10 1 0.000004885 0.000008717 -0.000003413 11 6 0.000197268 -0.000090968 0.000078808 12 1 -0.000020496 -0.000045967 -0.000189957 13 1 -0.000028513 0.000040577 0.000057756 14 6 0.000284456 0.000316884 -0.000048573 15 1 -0.000068722 -0.000112880 -0.000027645 16 1 0.000116779 0.000067483 -0.000022300 17 8 -0.000034816 0.000047759 0.000170101 18 16 -0.000226945 -0.000149732 -0.000664701 19 8 0.000120036 -0.000143389 0.000593482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664701 RMS 0.000154614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612982 RMS 0.000087902 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 1 2 3 4 5 6 DE= -1.71D-05 DEPred=-1.24D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 8.4853D-01 1.6968D-01 Trust test= 1.38D+00 RLast= 5.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00381 0.00886 0.01432 0.01606 0.02005 Eigenvalues --- 0.02060 0.02069 0.02086 0.02126 0.02133 Eigenvalues --- 0.02149 0.04430 0.05637 0.06426 0.07485 Eigenvalues --- 0.08338 0.10164 0.11908 0.12421 0.13079 Eigenvalues --- 0.15986 0.15996 0.16004 0.16048 0.17420 Eigenvalues --- 0.19057 0.21990 0.22504 0.23166 0.23796 Eigenvalues --- 0.24647 0.25651 0.31457 0.32313 0.32461 Eigenvalues --- 0.32656 0.32881 0.33816 0.34674 0.34882 Eigenvalues --- 0.34972 0.34993 0.35422 0.40412 0.41066 Eigenvalues --- 0.41911 0.44270 0.45736 0.45937 0.47366 Eigenvalues --- 0.77858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.63294425D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54648 -0.63747 0.02963 0.06136 Iteration 1 RMS(Cart)= 0.00576228 RMS(Int)= 0.00001860 Iteration 2 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65253 -0.00005 -0.00006 0.00010 0.00004 2.65258 R2 2.64817 -0.00004 0.00007 -0.00017 -0.00009 2.64807 R3 2.85628 0.00012 -0.00008 0.00041 0.00033 2.85661 R4 2.64515 0.00000 -0.00015 0.00007 -0.00009 2.64507 R5 2.86232 0.00010 -0.00032 0.00014 -0.00018 2.86214 R6 2.63148 -0.00007 0.00009 -0.00009 0.00000 2.63148 R7 2.05667 -0.00002 -0.00007 -0.00001 -0.00007 2.05660 R8 2.63820 0.00001 0.00001 -0.00007 -0.00007 2.63813 R9 2.05319 -0.00002 -0.00004 0.00000 -0.00004 2.05315 R10 2.63160 -0.00007 -0.00012 0.00013 0.00001 2.63161 R11 2.05306 -0.00002 -0.00001 -0.00002 -0.00004 2.05303 R12 2.05547 -0.00001 0.00004 -0.00005 -0.00001 2.05546 R13 2.06765 -0.00014 -0.00024 -0.00010 -0.00033 2.06731 R14 2.07435 -0.00005 -0.00001 0.00010 0.00009 2.07444 R15 2.72090 0.00004 0.00006 -0.00011 -0.00004 2.72086 R16 2.07436 -0.00002 0.00032 -0.00019 0.00013 2.07450 R17 2.06966 -0.00004 -0.00012 0.00011 -0.00001 2.06965 R18 3.48811 -0.00029 -0.00079 -0.00060 -0.00139 3.48672 R19 3.19734 0.00010 0.00170 0.00006 0.00177 3.19910 R20 2.81942 -0.00061 -0.00143 0.00004 -0.00139 2.81803 A1 2.07989 0.00002 -0.00017 0.00006 -0.00011 2.07978 A2 2.12516 -0.00004 0.00030 0.00005 0.00034 2.12550 A3 2.07789 0.00002 -0.00016 -0.00012 -0.00028 2.07762 A4 2.08269 -0.00003 0.00017 -0.00010 0.00008 2.08276 A5 2.13287 -0.00013 -0.00099 -0.00046 -0.00145 2.13142 A6 2.06593 0.00016 0.00077 0.00055 0.00132 2.06725 A7 2.11399 0.00002 -0.00004 0.00008 0.00004 2.11403 A8 2.08031 -0.00004 -0.00004 -0.00012 -0.00015 2.08016 A9 2.08889 0.00002 0.00007 0.00004 0.00011 2.08900 A10 2.08775 -0.00001 -0.00008 -0.00005 -0.00013 2.08762 A11 2.09454 0.00001 -0.00001 0.00005 0.00004 2.09458 A12 2.10090 0.00001 0.00008 0.00000 0.00009 2.10098 A13 2.08753 0.00001 0.00004 0.00006 0.00011 2.08763 A14 2.10143 0.00001 0.00016 -0.00011 0.00004 2.10147 A15 2.09422 -0.00001 -0.00020 0.00005 -0.00015 2.09407 A16 2.11446 -0.00001 0.00007 -0.00006 0.00001 2.11448 A17 2.07816 0.00000 0.00025 -0.00013 0.00012 2.07828 A18 2.09057 0.00001 -0.00033 0.00019 -0.00014 2.09043 A19 1.93910 -0.00006 0.00078 -0.00052 0.00026 1.93936 A20 1.91552 0.00002 -0.00008 0.00013 0.00006 1.91557 A21 1.99784 0.00006 -0.00008 -0.00058 -0.00065 1.99719 A22 1.88834 -0.00006 -0.00037 -0.00052 -0.00088 1.88746 A23 1.81820 0.00002 0.00039 0.00052 0.00090 1.81910 A24 1.90004 0.00002 -0.00066 0.00098 0.00032 1.90036 A25 1.95714 -0.00010 -0.00085 -0.00025 -0.00109 1.95605 A26 1.94649 0.00004 0.00000 0.00015 0.00014 1.94663 A27 1.97958 0.00020 0.00201 0.00091 0.00292 1.98250 A28 1.88706 -0.00001 -0.00145 0.00024 -0.00123 1.88584 A29 1.82401 0.00003 -0.00005 0.00005 0.00001 1.82402 A30 1.86201 -0.00018 0.00024 -0.00116 -0.00092 1.86109 A31 1.98957 0.00002 0.00014 -0.00136 -0.00120 1.98837 A32 1.62641 -0.00012 -0.00026 0.00023 -0.00002 1.62639 A33 1.86826 0.00004 0.00057 -0.00007 0.00050 1.86876 A34 1.91926 0.00011 0.00089 -0.00032 0.00058 1.91984 D1 0.00484 -0.00001 0.00095 -0.00021 0.00074 0.00558 D2 -3.07319 -0.00002 0.00166 0.00002 0.00168 -3.07151 D3 -3.11307 0.00000 0.00299 0.00011 0.00310 -3.10997 D4 0.09208 -0.00001 0.00370 0.00034 0.00404 0.09612 D5 -0.01110 0.00000 0.00002 -0.00024 -0.00022 -0.01133 D6 3.13169 0.00000 -0.00014 0.00030 0.00016 3.13185 D7 3.10745 -0.00001 -0.00196 -0.00054 -0.00251 3.10495 D8 -0.03294 -0.00001 -0.00212 0.00000 -0.00212 -0.03506 D9 1.58829 0.00008 0.00162 0.00376 0.00538 1.59367 D10 -2.57562 0.00003 -0.00087 0.00399 0.00312 -2.57250 D11 -0.47287 -0.00003 0.00087 0.00324 0.00412 -0.46875 D12 -1.52964 0.00009 0.00366 0.00408 0.00773 -1.52192 D13 0.58963 0.00004 0.00116 0.00431 0.00548 0.59511 D14 2.69238 -0.00003 0.00291 0.00356 0.00647 2.69885 D15 0.00510 0.00000 -0.00107 0.00021 -0.00086 0.00424 D16 -3.13568 0.00000 -0.00119 0.00029 -0.00090 -3.13658 D17 3.08558 0.00001 -0.00182 -0.00005 -0.00187 3.08371 D18 -0.05521 0.00000 -0.00194 0.00003 -0.00191 -0.05712 D19 -2.37424 -0.00008 -0.00739 -0.00468 -0.01207 -2.38631 D20 1.82128 0.00003 -0.00737 -0.00380 -0.01117 1.81011 D21 -0.32094 -0.00005 -0.00640 -0.00477 -0.01117 -0.33210 D22 0.83033 -0.00009 -0.00667 -0.00443 -0.01110 0.81923 D23 -1.25734 0.00002 -0.00665 -0.00355 -0.01020 -1.26754 D24 2.88363 -0.00006 -0.00568 -0.00452 -0.01019 2.87344 D25 -0.00893 0.00000 0.00021 0.00024 0.00044 -0.00849 D26 3.13461 0.00000 -0.00008 0.00002 -0.00006 3.13455 D27 3.13185 0.00001 0.00033 0.00015 0.00048 3.13233 D28 -0.00779 0.00000 0.00005 -0.00007 -0.00002 -0.00781 D29 0.00270 -0.00001 0.00077 -0.00068 0.00009 0.00279 D30 -3.13473 0.00000 0.00050 -0.00021 0.00030 -3.13444 D31 -3.14085 0.00000 0.00105 -0.00046 0.00059 -3.14026 D32 0.00490 0.00001 0.00079 0.00002 0.00080 0.00570 D33 0.00734 0.00001 -0.00088 0.00069 -0.00020 0.00714 D34 -3.13546 0.00001 -0.00072 0.00014 -0.00058 -3.13604 D35 -3.13840 0.00000 -0.00062 0.00021 -0.00040 -3.13880 D36 0.00199 0.00000 -0.00046 -0.00033 -0.00079 0.00120 D37 1.00564 0.00008 0.00374 0.00474 0.00849 1.01412 D38 3.12670 0.00005 0.00492 0.00412 0.00905 3.13575 D39 -1.14493 0.00000 0.00440 0.00422 0.00863 -1.13630 D40 0.90785 0.00000 -0.00343 -0.00250 -0.00592 0.90193 D41 -1.04708 -0.00007 -0.00439 -0.00223 -0.00662 -1.05370 D42 -1.22894 -0.00002 -0.00354 -0.00275 -0.00628 -1.23523 D43 3.09931 -0.00009 -0.00451 -0.00248 -0.00698 3.09233 D44 3.05776 0.00006 -0.00197 -0.00255 -0.00452 3.05323 D45 1.10283 -0.00002 -0.00294 -0.00228 -0.00522 1.09760 D46 -1.20413 0.00003 0.00154 -0.00104 0.00052 -1.20361 D47 0.70567 0.00004 0.00225 -0.00108 0.00116 0.70683 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.026526 0.001800 NO RMS Displacement 0.005761 0.001200 NO Predicted change in Energy=-3.790922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578509 -0.656014 0.251000 2 6 0 -0.678209 0.738240 0.122785 3 6 0 -1.925902 1.315089 -0.141206 4 6 0 -3.068387 0.530010 -0.273438 5 6 0 -2.970072 -0.857194 -0.151256 6 6 0 -1.731176 -1.439346 0.104748 7 1 0 -1.999602 2.395940 -0.244819 8 1 0 -4.028921 0.997386 -0.471870 9 1 0 -3.851965 -1.482510 -0.258676 10 1 0 -1.650697 -2.520284 0.195284 11 6 0 0.536556 1.641071 0.179256 12 1 0 0.340652 2.527685 0.789435 13 1 0 0.798702 1.974114 -0.833369 14 6 0 0.733043 -1.333940 0.575556 15 1 0 0.874267 -1.463095 1.656523 16 1 0 0.803461 -2.319887 0.103919 17 8 0 1.695964 1.042027 0.787525 18 16 0 2.213395 -0.379054 0.026816 19 8 0 2.114250 -0.230196 -1.453657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403683 0.000000 3 C 2.419616 1.399708 0.000000 4 C 2.807345 2.431729 1.392519 0.000000 5 C 2.433487 2.805912 2.410229 1.396040 0.000000 6 C 1.401300 2.418873 2.772242 2.410295 1.392588 7 H 3.402906 2.151553 1.088304 2.150539 3.396093 8 H 3.893792 3.412923 2.152432 1.086481 2.159495 9 H 3.414437 3.892297 3.398542 2.159734 1.086414 10 H 2.151323 3.401319 3.859929 3.396151 2.150979 11 C 2.554431 1.514578 2.504527 3.799343 4.318218 12 H 3.357188 2.164397 2.733816 4.091694 4.827339 13 H 3.160719 2.150089 2.887364 4.165734 4.762903 14 C 1.511651 2.547659 3.821137 4.318098 3.803762 15 H 2.176564 3.099744 4.334868 4.820969 4.291168 16 H 2.167936 3.398212 4.552204 4.822398 4.055138 17 O 2.888673 2.484123 3.749002 4.907836 5.124475 18 S 2.814550 3.101440 4.475727 5.367846 5.208518 19 O 3.215296 3.349756 4.520316 5.369410 5.285802 6 7 8 9 10 6 C 0.000000 7 H 3.860527 0.000000 8 H 3.398497 2.475004 0.000000 9 H 2.152135 4.298118 2.495325 0.000000 10 H 1.087704 4.948200 4.298261 2.475609 0.000000 11 C 3.825851 2.679881 4.656380 5.404412 4.701192 12 H 4.527539 2.561997 4.798529 5.895613 5.458982 13 H 4.351099 2.890473 4.938687 5.822992 5.220852 14 C 2.511006 4.695995 5.404487 4.662652 2.689654 15 H 3.032640 5.173623 5.884325 5.099573 3.102952 16 H 2.683234 5.497073 5.889631 4.744015 2.464021 17 O 4.285871 4.068909 5.861944 6.184444 4.923510 18 S 4.085332 5.052101 6.411691 6.171525 4.420911 19 O 4.321802 5.028087 6.341089 6.212246 4.705139 11 12 13 14 15 11 C 0.000000 12 H 1.093975 0.000000 13 H 1.097747 1.774752 0.000000 14 C 3.007715 3.887398 3.596192 0.000000 15 H 3.454303 4.118606 4.244959 1.097778 0.000000 16 H 3.970656 4.917630 4.395109 1.095214 1.774735 17 O 1.439817 2.010984 2.073925 2.572424 2.775964 18 S 2.629816 3.540888 2.877268 1.845092 2.371572 19 O 2.942306 3.972785 2.640910 2.691410 3.568027 16 17 18 19 16 H 0.000000 17 O 3.544904 0.000000 18 S 2.400144 1.692892 0.000000 19 O 2.917366 2.610826 1.491237 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 0.570339 -0.654434 -0.254564 2 6 0 0.663662 0.739963 -0.123138 3 6 0 1.909557 1.322312 0.137241 4 6 0 3.056448 0.542571 0.262756 5 6 0 2.964500 -0.844784 0.137375 6 6 0 1.727460 -1.432413 -0.115066 7 1 0 1.978331 2.403244 0.243359 8 1 0 4.015464 1.014192 0.458468 9 1 0 3.849911 -1.465993 0.239560 10 1 0 1.651961 -2.513500 -0.208079 11 6 0 -0.555779 1.636900 -0.172292 12 1 0 -0.366773 2.526044 -0.780962 13 1 0 -0.815410 1.966027 0.842260 14 6 0 -0.739164 -1.338018 -0.575508 15 1 0 -0.884184 -1.465086 -1.656220 16 1 0 -0.802764 -2.325515 -0.106150 17 8 0 -1.714695 1.033681 -0.777363 18 16 0 -2.221958 -0.391904 -0.018235 19 8 0 -2.117473 -0.246372 1.462201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1560626 0.7347251 0.6221209 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 706.1706978538 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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 0.000496 0.000287 Ang= -0.07 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) = -858.249280424 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000158854 0.000056178 -0.000020525 2 6 -0.000015130 -0.000013523 -0.000052752 3 6 -0.000071822 -0.000046241 0.000010750 4 6 0.000040091 0.000052761 0.000011345 5 6 0.000033385 -0.000042572 -0.000006643 6 6 -0.000031707 -0.000009314 0.000076725 7 1 0.000018643 0.000003055 0.000000264 8 1 0.000005788 -0.000005417 -0.000000200 9 1 0.000004510 0.000004162 0.000006014 10 1 0.000009060 0.000000477 0.000001258 11 6 0.000149124 0.000003972 0.000036678 12 1 -0.000019795 -0.000000936 -0.000058112 13 1 0.000015270 -0.000007470 0.000044793 14 6 0.000163197 0.000058071 0.000038674 15 1 -0.000065854 -0.000052119 -0.000030148 16 1 0.000079784 0.000048659 -0.000075810 17 8 -0.000001584 -0.000098277 -0.000055498 18 16 -0.000149105 0.000062752 0.000211798 19 8 -0.000004999 -0.000014213 -0.000138610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211798 RMS 0.000065062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135433 RMS 0.000036262 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 1 2 3 4 5 6 7 DE= -5.97D-06 DEPred=-3.79D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 8.4853D-01 1.1375D-01 Trust test= 1.57D+00 RLast= 3.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00255 0.00767 0.01430 0.01601 0.02051 Eigenvalues --- 0.02064 0.02083 0.02118 0.02134 0.02145 Eigenvalues --- 0.02161 0.04508 0.05656 0.06479 0.07362 Eigenvalues --- 0.08416 0.10154 0.11929 0.12363 0.12717 Eigenvalues --- 0.15992 0.15999 0.16014 0.16061 0.16924 Eigenvalues --- 0.19086 0.21983 0.22417 0.22664 0.23930 Eigenvalues --- 0.24629 0.25876 0.31450 0.32434 0.32607 Eigenvalues --- 0.32709 0.32840 0.33288 0.34795 0.34930 Eigenvalues --- 0.34961 0.35024 0.35153 0.40196 0.41066 Eigenvalues --- 0.42274 0.44441 0.45853 0.45935 0.47108 Eigenvalues --- 0.85468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.24970502D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94261 -1.15987 0.16929 0.08676 -0.03878 Iteration 1 RMS(Cart)= 0.00537940 RMS(Int)= 0.00001767 Iteration 2 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65258 -0.00003 0.00002 -0.00002 0.00000 2.65258 R2 2.64807 -0.00002 -0.00015 0.00009 -0.00006 2.64801 R3 2.85661 0.00007 0.00041 0.00016 0.00057 2.85718 R4 2.64507 0.00000 -0.00003 -0.00003 -0.00006 2.64501 R5 2.86214 0.00008 0.00014 -0.00012 0.00003 2.86217 R6 2.63148 -0.00004 -0.00012 0.00006 -0.00006 2.63142 R7 2.05660 0.00000 -0.00003 0.00001 -0.00002 2.05657 R8 2.63813 0.00004 0.00005 -0.00005 0.00001 2.63814 R9 2.05315 -0.00001 -0.00004 0.00001 -0.00003 2.05312 R10 2.63161 -0.00004 -0.00004 -0.00002 -0.00005 2.63156 R11 2.05303 -0.00001 -0.00005 0.00003 -0.00002 2.05301 R12 2.05546 0.00000 -0.00001 0.00000 0.00000 2.05546 R13 2.06731 -0.00003 -0.00028 0.00013 -0.00016 2.06716 R14 2.07444 -0.00004 0.00000 -0.00007 -0.00006 2.07438 R15 2.72086 -0.00006 -0.00014 -0.00022 -0.00036 2.72050 R16 2.07450 -0.00003 -0.00013 0.00014 0.00002 2.07452 R17 2.06965 -0.00001 0.00003 -0.00002 0.00000 2.06966 R18 3.48672 -0.00013 -0.00110 -0.00006 -0.00116 3.48556 R19 3.19910 -0.00013 0.00056 -0.00014 0.00042 3.19952 R20 2.81803 0.00014 -0.00065 0.00029 -0.00036 2.81767 A1 2.07978 0.00006 0.00009 0.00002 0.00011 2.07990 A2 2.12550 -0.00005 0.00005 0.00028 0.00032 2.12582 A3 2.07762 -0.00001 -0.00016 -0.00032 -0.00047 2.07715 A4 2.08276 -0.00003 -0.00003 -0.00005 -0.00008 2.08269 A5 2.13142 -0.00002 -0.00084 0.00005 -0.00080 2.13062 A6 2.06725 0.00005 0.00087 0.00003 0.00091 2.06817 A7 2.11403 0.00000 0.00001 0.00001 0.00002 2.11405 A8 2.08016 -0.00002 -0.00018 -0.00001 -0.00019 2.07997 A9 2.08900 0.00002 0.00017 0.00000 0.00017 2.08917 A10 2.08762 0.00001 -0.00004 0.00005 0.00001 2.08763 A11 2.09458 0.00000 -0.00001 0.00005 0.00004 2.09461 A12 2.10098 -0.00001 0.00005 -0.00009 -0.00004 2.10094 A13 2.08763 -0.00001 0.00008 -0.00006 0.00002 2.08766 A14 2.10147 0.00000 0.00002 -0.00001 0.00000 2.10147 A15 2.09407 0.00000 -0.00010 0.00007 -0.00003 2.09405 A16 2.11448 -0.00003 -0.00010 0.00002 -0.00008 2.11440 A17 2.07828 0.00001 0.00000 0.00005 0.00005 2.07833 A18 2.09043 0.00002 0.00010 -0.00007 0.00003 2.09046 A19 1.93936 -0.00002 -0.00018 0.00026 0.00008 1.93944 A20 1.91557 0.00002 0.00029 0.00004 0.00033 1.91590 A21 1.99719 0.00001 -0.00045 -0.00043 -0.00089 1.99630 A22 1.88746 -0.00002 -0.00083 0.00039 -0.00044 1.88702 A23 1.81910 0.00002 0.00071 0.00028 0.00100 1.82010 A24 1.90036 -0.00002 0.00044 -0.00050 -0.00006 1.90030 A25 1.95605 -0.00004 -0.00055 -0.00028 -0.00084 1.95521 A26 1.94663 0.00004 0.00014 -0.00020 -0.00005 1.94659 A27 1.98250 0.00003 0.00197 0.00033 0.00228 1.98478 A28 1.88584 0.00001 -0.00042 -0.00011 -0.00053 1.88531 A29 1.82402 0.00004 0.00022 0.00051 0.00073 1.82474 A30 1.86109 -0.00008 -0.00148 -0.00022 -0.00169 1.85940 A31 1.98837 -0.00001 -0.00086 -0.00045 -0.00133 1.98704 A32 1.62639 0.00003 0.00013 0.00064 0.00076 1.62715 A33 1.86876 -0.00001 -0.00002 -0.00004 -0.00006 1.86870 A34 1.91984 0.00002 0.00030 -0.00023 0.00007 1.91991 D1 0.00558 -0.00001 0.00004 -0.00039 -0.00035 0.00523 D2 -3.07151 -0.00001 0.00010 -0.00109 -0.00099 -3.07250 D3 -3.10997 -0.00001 0.00108 0.00004 0.00112 -3.10885 D4 0.09612 -0.00001 0.00114 -0.00066 0.00048 0.09660 D5 -0.01133 0.00001 -0.00001 0.00087 0.00086 -0.01046 D6 3.13185 0.00000 0.00021 0.00028 0.00049 3.13234 D7 3.10495 0.00001 -0.00102 0.00046 -0.00055 3.10439 D8 -0.03506 0.00001 -0.00080 -0.00013 -0.00093 -0.03599 D9 1.59367 0.00007 0.00502 0.00370 0.00873 1.60239 D10 -2.57250 0.00008 0.00418 0.00323 0.00741 -2.56508 D11 -0.46875 0.00002 0.00378 0.00302 0.00680 -0.46195 D12 -1.52192 0.00006 0.00605 0.00413 0.01018 -1.51173 D13 0.59511 0.00007 0.00522 0.00365 0.00887 0.60398 D14 2.69885 0.00002 0.00481 0.00345 0.00826 2.70711 D15 0.00424 0.00000 -0.00021 -0.00009 -0.00030 0.00394 D16 -3.13658 0.00000 -0.00028 -0.00016 -0.00044 -3.13702 D17 3.08371 0.00000 -0.00033 0.00058 0.00025 3.08396 D18 -0.05712 0.00000 -0.00040 0.00051 0.00012 -0.05700 D19 -2.38631 -0.00003 -0.00673 -0.00234 -0.00907 -2.39538 D20 1.81011 -0.00001 -0.00578 -0.00301 -0.00879 1.80131 D21 -0.33210 -0.00001 -0.00625 -0.00208 -0.00833 -0.34043 D22 0.81923 -0.00003 -0.00665 -0.00303 -0.00967 0.80956 D23 -1.26754 -0.00001 -0.00569 -0.00370 -0.00939 -1.27693 D24 2.87344 -0.00001 -0.00616 -0.00277 -0.00893 2.86451 D25 -0.00849 0.00000 0.00034 0.00010 0.00045 -0.00804 D26 3.13455 0.00000 -0.00005 0.00011 0.00006 3.13461 D27 3.13233 0.00000 0.00041 0.00018 0.00059 3.13292 D28 -0.00781 0.00000 0.00002 0.00018 0.00020 -0.00761 D29 0.00279 0.00000 -0.00031 0.00037 0.00006 0.00284 D30 -3.13444 0.00000 0.00002 -0.00027 -0.00025 -3.13469 D31 -3.14026 0.00000 0.00008 0.00036 0.00045 -3.13981 D32 0.00570 0.00000 0.00041 -0.00028 0.00014 0.00584 D33 0.00714 0.00000 0.00015 -0.00086 -0.00072 0.00643 D34 -3.13604 0.00000 -0.00008 -0.00027 -0.00034 -3.13639 D35 -3.13880 0.00000 -0.00018 -0.00022 -0.00041 -3.13921 D36 0.00120 0.00000 -0.00041 0.00037 -0.00004 0.00116 D37 1.01412 0.00002 0.00534 0.00206 0.00740 1.02153 D38 3.13575 0.00001 0.00535 0.00233 0.00768 -3.13975 D39 -1.13630 -0.00001 0.00495 0.00270 0.00765 -1.12866 D40 0.90193 0.00001 -0.00399 -0.00243 -0.00642 0.89550 D41 -1.05370 -0.00002 -0.00435 -0.00241 -0.00676 -1.06046 D42 -1.23523 0.00001 -0.00459 -0.00261 -0.00721 -1.24244 D43 3.09233 -0.00002 -0.00495 -0.00259 -0.00755 3.08478 D44 3.05323 0.00002 -0.00360 -0.00263 -0.00623 3.04700 D45 1.09760 -0.00001 -0.00396 -0.00261 -0.00657 1.09104 D46 -1.20361 -0.00001 0.00010 -0.00004 0.00006 -1.20356 D47 0.70683 -0.00001 0.00018 0.00013 0.00031 0.70713 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.022308 0.001800 NO RMS Displacement 0.005378 0.001200 NO Predicted change in Energy=-1.692957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579036 -0.655606 0.248959 2 6 0 -0.678988 0.738661 0.121069 3 6 0 -1.927203 1.315416 -0.140488 4 6 0 -3.069806 0.530265 -0.270960 5 6 0 -2.971209 -0.856934 -0.148912 6 6 0 -1.731936 -1.439012 0.105269 7 1 0 -2.001055 2.396308 -0.243425 8 1 0 -4.030740 0.997550 -0.467568 9 1 0 -3.853254 -1.482293 -0.254743 10 1 0 -1.651295 -2.519918 0.196016 11 6 0 0.536517 1.640600 0.176291 12 1 0 0.339107 2.531663 0.779314 13 1 0 0.803375 1.966629 -0.837350 14 6 0 0.732887 -1.334017 0.572414 15 1 0 0.870111 -1.470983 1.652944 16 1 0 0.805833 -2.316693 0.094371 17 8 0 1.692184 1.043302 0.792893 18 16 0 2.215303 -0.377276 0.034644 19 8 0 2.126055 -0.227618 -1.446183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403684 0.000000 3 C 2.419535 1.399678 0.000000 4 C 2.807230 2.431692 1.392489 0.000000 5 C 2.433378 2.805903 2.410213 1.396044 0.000000 6 C 1.401267 2.418927 2.772255 2.410290 1.392559 7 H 3.402758 2.151398 1.088292 2.150605 3.396133 8 H 3.893661 3.412881 2.152414 1.086464 2.159458 9 H 3.414327 3.892279 3.398515 2.159732 1.086405 10 H 2.151326 3.401373 3.859941 3.396153 2.150968 11 C 2.553879 1.514593 2.505196 3.799794 4.318284 12 H 3.359010 2.164407 2.731566 4.090153 4.827254 13 H 3.157095 2.150319 2.892361 4.169589 4.763816 14 C 1.511954 2.548156 3.821492 4.318252 3.803715 15 H 2.176244 3.103043 4.336518 4.819683 4.287130 16 H 2.168172 3.397145 4.551577 4.822780 4.056616 17 O 2.888008 2.483265 3.747693 4.906275 5.123000 18 S 2.816333 3.103177 4.478419 5.371164 5.211878 19 O 3.220900 3.355330 4.529315 5.380753 5.297268 6 7 8 9 10 6 C 0.000000 7 H 3.860530 0.000000 8 H 3.398452 2.475153 0.000000 9 H 2.152086 4.298176 2.495279 0.000000 10 H 1.087702 4.948204 4.298219 2.475575 0.000000 11 C 3.825563 2.680770 4.657027 5.404474 4.700725 12 H 4.528776 2.557474 4.796225 5.895507 5.460807 13 H 4.349106 2.898655 4.944140 5.823975 5.217505 14 C 2.510896 4.696314 5.404619 4.662495 2.689305 15 H 3.027700 5.176462 5.882905 5.094072 3.095221 16 H 2.685277 5.495917 5.890027 4.746072 2.467612 17 O 4.284775 4.067505 5.860265 6.182883 4.922565 18 S 4.088150 5.054481 6.415249 6.175127 4.423521 19 O 4.331117 5.036333 6.353334 6.224618 4.713791 11 12 13 14 15 11 C 0.000000 12 H 1.093892 0.000000 13 H 1.097715 1.774376 0.000000 14 C 3.007295 3.891189 3.589801 0.000000 15 H 3.460309 4.131147 4.245374 1.097786 0.000000 16 H 3.967292 4.918692 4.383487 1.095216 1.774403 17 O 1.439628 2.011522 2.073694 2.573034 2.781568 18 S 2.628728 3.540702 2.871900 1.844480 2.371631 19 O 2.940968 3.969843 2.633417 2.690682 3.567624 16 17 18 19 16 H 0.000000 17 O 3.544448 0.000000 18 S 2.398231 1.693115 0.000000 19 O 2.912134 2.610928 1.491044 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 0.571453 -0.654845 -0.250176 2 6 0 0.664940 0.739672 -0.120136 3 6 0 1.911406 1.322255 0.136803 4 6 0 3.058547 0.542659 0.260595 5 6 0 2.966407 -0.844793 0.136404 6 6 0 1.728943 -1.432668 -0.113210 7 1 0 1.980264 2.403315 0.241423 8 1 0 4.017996 1.014440 0.453692 9 1 0 3.852076 -1.465873 0.237043 10 1 0 1.653353 -2.513799 -0.205609 11 6 0 -0.555347 1.635545 -0.168129 12 1 0 -0.365202 2.528708 -0.770378 13 1 0 -0.819215 1.958347 0.847327 14 6 0 -0.738488 -1.339292 -0.568913 15 1 0 -0.879955 -1.474955 -1.649059 16 1 0 -0.804281 -2.323205 -0.092379 17 8 0 -1.710786 1.033543 -0.780569 18 16 0 -2.223248 -0.391063 -0.022600 19 8 0 -2.127991 -0.243690 1.458083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1593750 0.7337946 0.6212499 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 706.0908100855 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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000343 0.000426 0.000123 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) = -858.249283533 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000043163 0.000071872 0.000005729 2 6 0.000049719 -0.000056543 -0.000011387 3 6 -0.000029239 0.000006235 0.000001291 4 6 0.000018135 0.000032507 0.000003124 5 6 0.000009162 -0.000023227 0.000002118 6 6 0.000001870 -0.000028340 0.000032978 7 1 0.000000127 0.000007205 -0.000003542 8 1 -0.000002036 0.000001763 -0.000006798 9 1 -0.000003675 0.000002574 0.000008201 10 1 0.000004985 -0.000005190 0.000003015 11 6 -0.000003422 0.000053554 -0.000047033 12 1 -0.000003256 -0.000003511 0.000021328 13 1 0.000018874 -0.000009719 -0.000000999 14 6 0.000025103 -0.000068188 0.000037986 15 1 -0.000039324 -0.000015578 -0.000012222 16 1 0.000026940 0.000010491 -0.000063572 17 8 0.000060944 -0.000155887 -0.000082502 18 16 -0.000045792 0.000145944 0.000481753 19 8 -0.000045953 0.000034039 -0.000369466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481753 RMS 0.000090571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371888 RMS 0.000044626 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 1 2 3 4 5 6 7 8 DE= -3.11D-06 DEPred=-1.69D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 8.4853D-01 1.1199D-01 Trust test= 1.84D+00 RLast= 3.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00659 0.01415 0.01598 0.02044 Eigenvalues --- 0.02063 0.02081 0.02101 0.02132 0.02138 Eigenvalues --- 0.02150 0.04423 0.05666 0.06513 0.07289 Eigenvalues --- 0.08441 0.10119 0.11672 0.12453 0.12653 Eigenvalues --- 0.15979 0.15994 0.16000 0.16067 0.17369 Eigenvalues --- 0.19033 0.21999 0.22560 0.23038 0.24259 Eigenvalues --- 0.24544 0.26217 0.31112 0.31870 0.32451 Eigenvalues --- 0.32605 0.32723 0.33186 0.34816 0.34930 Eigenvalues --- 0.34965 0.35013 0.36038 0.40175 0.41070 Eigenvalues --- 0.42241 0.44406 0.45874 0.46316 0.46881 Eigenvalues --- 0.90500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.23862887D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11184 -1.47632 0.20746 0.21481 -0.05779 Iteration 1 RMS(Cart)= 0.00408013 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65258 -0.00002 -0.00002 -0.00004 -0.00006 2.65251 R2 2.64801 0.00000 -0.00003 0.00003 0.00000 2.64801 R3 2.85718 0.00001 0.00055 -0.00007 0.00048 2.85766 R4 2.64501 0.00002 0.00003 0.00005 0.00008 2.64508 R5 2.86217 0.00002 0.00012 -0.00017 -0.00005 2.86212 R6 2.63142 -0.00001 -0.00008 -0.00001 -0.00009 2.63134 R7 2.05657 0.00001 0.00001 0.00001 0.00001 2.05659 R8 2.63814 0.00003 -0.00001 0.00010 0.00010 2.63824 R9 2.05312 0.00000 -0.00001 0.00001 0.00001 2.05313 R10 2.63156 0.00000 -0.00002 -0.00001 -0.00003 2.63152 R11 2.05301 0.00000 0.00000 -0.00001 0.00000 2.05301 R12 2.05546 0.00001 -0.00002 0.00004 0.00002 2.05548 R13 2.06716 0.00001 0.00001 -0.00006 -0.00005 2.06711 R14 2.07438 0.00000 -0.00009 0.00008 -0.00001 2.07437 R15 2.72050 0.00000 -0.00036 0.00022 -0.00014 2.72037 R16 2.07452 -0.00001 -0.00007 0.00004 -0.00003 2.07448 R17 2.06966 0.00002 0.00003 0.00005 0.00008 2.06973 R18 3.48556 0.00000 -0.00058 0.00018 -0.00040 3.48516 R19 3.19952 -0.00018 -0.00056 -0.00021 -0.00078 3.19875 R20 2.81767 0.00037 0.00041 0.00014 0.00055 2.81822 A1 2.07990 0.00003 0.00016 -0.00003 0.00012 2.08002 A2 2.12582 -0.00001 0.00022 0.00031 0.00052 2.12634 A3 2.07715 -0.00003 -0.00038 -0.00027 -0.00065 2.07649 A4 2.08269 -0.00001 -0.00015 0.00009 -0.00005 2.08263 A5 2.13062 0.00002 -0.00013 -0.00004 -0.00017 2.13045 A6 2.06817 -0.00001 0.00034 -0.00007 0.00027 2.06844 A7 2.11405 -0.00001 0.00004 -0.00006 -0.00001 2.11404 A8 2.07997 0.00000 -0.00014 0.00009 -0.00005 2.07992 A9 2.08917 0.00000 0.00010 -0.00003 0.00006 2.08923 A10 2.08763 0.00001 0.00005 -0.00003 0.00002 2.08765 A11 2.09461 0.00000 0.00006 -0.00004 0.00002 2.09463 A12 2.10094 0.00000 -0.00011 0.00007 -0.00004 2.10090 A13 2.08766 0.00000 -0.00003 0.00005 0.00002 2.08768 A14 2.10147 0.00000 -0.00007 0.00003 -0.00004 2.10143 A15 2.09405 0.00000 0.00010 -0.00008 0.00002 2.09407 A16 2.11440 -0.00002 -0.00007 -0.00002 -0.00009 2.11430 A17 2.07833 0.00001 -0.00006 0.00006 0.00000 2.07833 A18 2.09046 0.00002 0.00013 -0.00004 0.00009 2.09055 A19 1.93944 0.00000 -0.00025 0.00006 -0.00019 1.93925 A20 1.91590 0.00001 0.00031 0.00030 0.00061 1.91651 A21 1.99630 -0.00002 -0.00069 -0.00024 -0.00093 1.99537 A22 1.88702 0.00001 -0.00007 0.00025 0.00017 1.88719 A23 1.82010 0.00000 0.00065 -0.00037 0.00028 1.82038 A24 1.90030 -0.00001 0.00008 -0.00001 0.00008 1.90038 A25 1.95521 -0.00001 -0.00034 -0.00017 -0.00051 1.95470 A26 1.94659 0.00002 -0.00013 -0.00010 -0.00022 1.94636 A27 1.98478 -0.00005 0.00098 0.00023 0.00120 1.98598 A28 1.88531 0.00001 0.00013 -0.00010 0.00003 1.88533 A29 1.82474 0.00003 0.00086 0.00012 0.00099 1.82573 A30 1.85940 0.00000 -0.00153 0.00002 -0.00150 1.85790 A31 1.98704 -0.00001 -0.00104 0.00032 -0.00072 1.98632 A32 1.62715 0.00006 0.00099 0.00022 0.00120 1.62835 A33 1.86870 -0.00003 -0.00027 -0.00031 -0.00058 1.86812 A34 1.91991 -0.00002 -0.00025 0.00002 -0.00024 1.91967 D1 0.00523 0.00000 -0.00084 -0.00002 -0.00087 0.00436 D2 -3.07250 0.00001 -0.00200 0.00012 -0.00188 -3.07438 D3 -3.10885 0.00000 -0.00052 0.00003 -0.00050 -3.10935 D4 0.09660 0.00000 -0.00168 0.00017 -0.00151 0.09510 D5 -0.01046 0.00000 0.00096 -0.00018 0.00078 -0.00968 D6 3.13234 0.00000 0.00053 0.00008 0.00060 3.13294 D7 3.10439 0.00000 0.00065 -0.00021 0.00044 3.10483 D8 -0.03599 0.00001 0.00022 0.00004 0.00026 -0.03573 D9 1.60239 0.00003 0.00739 0.00122 0.00860 1.61100 D10 -2.56508 0.00006 0.00722 0.00090 0.00812 -2.55696 D11 -0.46195 0.00004 0.00584 0.00102 0.00685 -0.45510 D12 -1.51173 0.00003 0.00770 0.00126 0.00896 -1.50277 D13 0.60398 0.00005 0.00754 0.00095 0.00848 0.61246 D14 2.70711 0.00003 0.00615 0.00107 0.00721 2.71432 D15 0.00394 0.00000 0.00023 -0.00003 0.00021 0.00415 D16 -3.13702 0.00001 0.00014 -0.00004 0.00010 -3.13693 D17 3.08396 -0.00001 0.00134 -0.00017 0.00116 3.08513 D18 -0.05700 0.00000 0.00124 -0.00018 0.00106 -0.05594 D19 -2.39538 0.00001 -0.00395 -0.00027 -0.00422 -2.39960 D20 1.80131 -0.00002 -0.00390 -0.00081 -0.00471 1.79660 D21 -0.34043 0.00000 -0.00375 -0.00086 -0.00461 -0.34505 D22 0.80956 0.00001 -0.00508 -0.00013 -0.00521 0.80435 D23 -1.27693 -0.00001 -0.00503 -0.00067 -0.00570 -1.28263 D24 2.86451 0.00001 -0.00488 -0.00072 -0.00561 2.85890 D25 -0.00804 0.00000 0.00029 0.00028 0.00056 -0.00748 D26 3.13461 0.00000 0.00012 0.00010 0.00022 3.13483 D27 3.13292 0.00000 0.00038 0.00029 0.00067 3.13359 D28 -0.00761 0.00000 0.00022 0.00011 0.00032 -0.00728 D29 0.00284 0.00000 -0.00018 -0.00047 -0.00065 0.00219 D30 -3.13469 0.00000 -0.00051 -0.00015 -0.00066 -3.13535 D31 -3.13981 -0.00001 -0.00002 -0.00029 -0.00031 -3.14012 D32 0.00584 -0.00001 -0.00035 0.00003 -0.00031 0.00553 D33 0.00643 0.00000 -0.00044 0.00042 -0.00002 0.00641 D34 -3.13639 0.00000 -0.00001 0.00017 0.00017 -3.13622 D35 -3.13921 0.00000 -0.00012 0.00010 -0.00001 -3.13922 D36 0.00116 0.00000 0.00032 -0.00015 0.00017 0.00134 D37 1.02153 0.00000 0.00415 0.00055 0.00470 1.02623 D38 -3.13975 -0.00001 0.00389 0.00024 0.00413 -3.13563 D39 -1.12866 0.00000 0.00417 0.00033 0.00450 -1.12416 D40 0.89550 -0.00001 -0.00428 -0.00133 -0.00561 0.88989 D41 -1.06046 0.00000 -0.00431 -0.00137 -0.00568 -1.06614 D42 -1.24244 0.00001 -0.00502 -0.00134 -0.00637 -1.24881 D43 3.08478 0.00002 -0.00505 -0.00138 -0.00643 3.07835 D44 3.04700 -0.00001 -0.00491 -0.00129 -0.00621 3.04079 D45 1.09104 -0.00001 -0.00494 -0.00133 -0.00627 1.08477 D46 -1.20356 -0.00002 -0.00033 0.00047 0.00014 -1.20341 D47 0.70713 -0.00003 -0.00027 0.00022 -0.00004 0.70709 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.017199 0.001800 NO RMS Displacement 0.004080 0.001200 NO Predicted change in Energy=-6.160112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579353 -0.655356 0.247903 2 6 0 -0.679276 0.738830 0.119475 3 6 0 -1.927750 1.315551 -0.141132 4 6 0 -3.070520 0.530436 -0.269869 5 6 0 -2.972044 -0.856692 -0.146348 6 6 0 -1.732568 -1.438761 0.106770 7 1 0 -2.001572 2.396403 -0.244585 8 1 0 -4.031604 0.997641 -0.465956 9 1 0 -3.854395 -1.481944 -0.250223 10 1 0 -1.651931 -2.519596 0.198514 11 6 0 0.536369 1.640551 0.174414 12 1 0 0.337539 2.533849 0.773603 13 1 0 0.806740 1.962630 -0.839554 14 6 0 0.732802 -1.334623 0.569799 15 1 0 0.867068 -1.478832 1.649741 16 1 0 0.807647 -2.314019 0.085269 17 8 0 1.689349 1.044276 0.796841 18 16 0 2.216473 -0.375431 0.040653 19 8 0 2.133880 -0.224871 -1.440762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403650 0.000000 3 C 2.419504 1.399718 0.000000 4 C 2.807152 2.431680 1.392444 0.000000 5 C 2.433298 2.805911 2.410232 1.396095 0.000000 6 C 1.401267 2.418986 2.772325 2.410334 1.392542 7 H 3.402717 2.151408 1.088298 2.150609 3.396188 8 H 3.893588 3.412890 2.152389 1.086468 2.159483 9 H 3.414276 3.892287 3.398505 2.159750 1.086404 10 H 2.151338 3.401418 3.860024 3.396244 2.151017 11 C 2.553708 1.514567 2.505410 3.799920 4.318342 12 H 3.359774 2.164229 2.729931 4.088687 4.826533 13 H 3.155577 2.150736 2.895503 4.172393 4.765325 14 C 1.512207 2.548718 3.821960 4.318419 3.803573 15 H 2.176096 3.106593 4.338987 4.819405 4.283897 16 H 2.168267 3.395879 4.550542 4.822575 4.057525 17 O 2.887402 2.482440 3.746571 4.904922 5.121706 18 S 2.817437 3.103732 4.479626 5.373017 5.214143 19 O 3.224677 3.358111 4.534179 5.387696 5.305202 6 7 8 9 10 6 C 0.000000 7 H 3.860609 0.000000 8 H 3.398475 2.475191 0.000000 9 H 2.152082 4.298204 2.495252 0.000000 10 H 1.087714 4.948296 4.298292 2.475669 0.000000 11 C 3.825548 2.681048 4.657230 5.404545 4.700645 12 H 4.528978 2.554807 4.794356 5.894669 5.461321 13 H 4.348917 2.903233 4.947762 5.825683 5.216608 14 C 2.510635 4.696869 5.404795 4.662244 2.688673 15 H 3.023322 5.180252 5.882693 5.089409 3.087816 16 H 2.686863 5.494414 5.889761 4.747583 2.470751 17 O 4.283829 4.066413 5.858851 6.181524 4.921721 18 S 4.090228 5.055327 6.417199 6.177736 4.425710 19 O 4.337950 5.040227 6.360659 6.233543 4.720737 11 12 13 14 15 11 C 0.000000 12 H 1.093866 0.000000 13 H 1.097710 1.774463 0.000000 14 C 3.007752 3.893950 3.586589 0.000000 15 H 3.466482 4.141211 4.247810 1.097770 0.000000 16 H 3.964866 4.919007 4.375503 1.095256 1.774441 17 O 1.439556 2.011656 2.073683 2.574042 2.787411 18 S 2.627703 3.539989 2.868561 1.844268 2.372246 19 O 2.939496 3.967467 2.628291 2.690153 3.567694 16 17 18 19 16 H 0.000000 17 O 3.544274 0.000000 18 S 2.396853 1.692704 0.000000 19 O 2.907267 2.610596 1.491335 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 0.572250 -0.655364 -0.247008 2 6 0 0.665402 0.739238 -0.118003 3 6 0 1.912074 1.322393 0.136853 4 6 0 3.059623 0.543268 0.259315 5 6 0 2.967904 -0.844272 0.135216 6 6 0 1.730297 -1.432733 -0.112199 7 1 0 1.980666 2.403545 0.240771 8 1 0 4.019173 1.015429 0.450993 9 1 0 3.854069 -1.464901 0.234231 10 1 0 1.654947 -2.513912 -0.204375 11 6 0 -0.555274 1.634525 -0.166218 12 1 0 -0.364167 2.529313 -0.765697 13 1 0 -0.822315 1.954408 0.849327 14 6 0 -0.737860 -1.341356 -0.562914 15 1 0 -0.876717 -1.485473 -1.642288 16 1 0 -0.805096 -2.321496 -0.078774 17 8 0 -1.708146 1.032593 -0.783376 18 16 0 -2.223960 -0.390459 -0.025678 19 8 0 -2.134816 -0.240564 1.455426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1615719 0.7332382 0.6207141 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 706.0440771582 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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000493 0.000286 0.000028 Ang= 0.07 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) = -858.249284999 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000051660 0.000042041 0.000001274 2 6 0.000027199 -0.000029820 -0.000001404 3 6 0.000000691 0.000010561 -0.000003028 4 6 -0.000007120 -0.000000757 0.000010194 5 6 0.000000728 -0.000000158 -0.000011172 6 6 -0.000009590 -0.000010376 0.000012666 7 1 -0.000002575 -0.000000549 0.000001154 8 1 -0.000001397 0.000000820 0.000000593 9 1 -0.000003539 -0.000000089 0.000000380 10 1 -0.000003574 0.000000728 -0.000000561 11 6 -0.000101894 0.000052399 -0.000041876 12 1 0.000007563 0.000002731 0.000017919 13 1 0.000015051 -0.000015751 0.000001740 14 6 -0.000037251 -0.000049417 -0.000000516 15 1 -0.000007461 -0.000001388 0.000005716 16 1 -0.000002727 0.000001880 -0.000010244 17 8 0.000084345 -0.000108248 -0.000027206 18 16 0.000007531 0.000089247 0.000178070 19 8 -0.000017640 0.000016144 -0.000133697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178070 RMS 0.000042797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134150 RMS 0.000019337 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 1 2 3 4 5 6 7 8 9 DE= -1.47D-06 DEPred=-6.16D-07 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.4853D-01 8.7470D-02 Trust test= 2.38D+00 RLast= 2.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00591 0.01408 0.01595 0.01948 Eigenvalues --- 0.02059 0.02071 0.02086 0.02125 0.02142 Eigenvalues --- 0.02149 0.04325 0.05697 0.06415 0.07405 Eigenvalues --- 0.08236 0.10172 0.11725 0.12504 0.12746 Eigenvalues --- 0.15978 0.15995 0.16000 0.16075 0.17577 Eigenvalues --- 0.19011 0.21996 0.22585 0.23291 0.23945 Eigenvalues --- 0.24559 0.25727 0.30969 0.31539 0.32446 Eigenvalues --- 0.32639 0.32763 0.33226 0.34721 0.34897 Eigenvalues --- 0.34971 0.35004 0.35392 0.40180 0.41073 Eigenvalues --- 0.42271 0.44370 0.45871 0.46176 0.47226 Eigenvalues --- 0.77669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.99678616D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32668 -0.41629 0.00387 0.12239 -0.03665 Iteration 1 RMS(Cart)= 0.00069572 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65251 -0.00002 -0.00001 -0.00005 -0.00006 2.65246 R2 2.64801 0.00002 0.00001 0.00005 0.00006 2.64807 R3 2.85766 -0.00002 0.00005 -0.00003 0.00002 2.85768 R4 2.64508 0.00001 0.00002 0.00003 0.00005 2.64513 R5 2.86212 -0.00002 -0.00004 -0.00004 -0.00008 2.86203 R6 2.63134 0.00001 0.00000 0.00000 0.00000 2.63133 R7 2.05659 0.00000 0.00001 -0.00001 0.00000 2.05658 R8 2.63824 0.00000 0.00003 -0.00002 0.00000 2.63824 R9 2.05313 0.00000 0.00001 0.00000 0.00000 2.05313 R10 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R11 2.05301 0.00000 0.00001 0.00000 0.00001 2.05301 R12 2.05548 0.00000 0.00001 -0.00001 0.00000 2.05548 R13 2.06711 0.00001 0.00003 -0.00001 0.00002 2.06713 R14 2.07437 0.00000 0.00001 -0.00003 -0.00002 2.07435 R15 2.72037 0.00007 0.00000 0.00021 0.00021 2.72057 R16 2.07448 0.00001 0.00000 0.00001 0.00002 2.07450 R17 2.06973 0.00000 0.00003 -0.00002 0.00000 2.06974 R18 3.48516 0.00003 0.00007 0.00007 0.00014 3.48530 R19 3.19875 -0.00009 -0.00027 -0.00018 -0.00045 3.19829 R20 2.81822 0.00013 0.00026 0.00002 0.00027 2.81849 A1 2.08002 -0.00001 0.00002 -0.00006 -0.00003 2.07999 A2 2.12634 0.00002 0.00014 0.00008 0.00022 2.12657 A3 2.07649 -0.00002 -0.00016 -0.00003 -0.00019 2.07630 A4 2.08263 0.00000 0.00000 0.00002 0.00001 2.08265 A5 2.13045 0.00000 0.00007 -0.00004 0.00003 2.13048 A6 2.06844 -0.00001 -0.00005 0.00003 -0.00002 2.06842 A7 2.11404 0.00000 -0.00001 0.00003 0.00002 2.11405 A8 2.07992 0.00000 0.00002 -0.00001 0.00001 2.07992 A9 2.08923 0.00000 -0.00001 -0.00001 -0.00002 2.08921 A10 2.08765 0.00000 0.00001 -0.00003 -0.00002 2.08763 A11 2.09463 0.00000 0.00000 0.00002 0.00002 2.09465 A12 2.10090 0.00000 -0.00001 0.00001 0.00000 2.10090 A13 2.08768 0.00000 0.00000 0.00000 0.00000 2.08767 A14 2.10143 0.00000 -0.00001 0.00000 -0.00001 2.10142 A15 2.09407 0.00000 0.00001 0.00001 0.00002 2.09409 A16 2.11430 0.00000 -0.00002 0.00005 0.00003 2.11433 A17 2.07833 0.00000 0.00001 0.00000 0.00000 2.07834 A18 2.09055 0.00000 0.00001 -0.00004 -0.00003 2.09052 A19 1.93925 0.00001 0.00000 0.00008 0.00008 1.93934 A20 1.91651 0.00001 0.00014 0.00001 0.00015 1.91666 A21 1.99537 -0.00001 -0.00022 -0.00001 -0.00023 1.99514 A22 1.88719 0.00001 0.00018 0.00002 0.00021 1.88740 A23 1.82038 0.00000 -0.00004 0.00001 -0.00004 1.82034 A24 1.90038 -0.00001 -0.00004 -0.00012 -0.00016 1.90022 A25 1.95470 0.00000 -0.00007 -0.00002 -0.00009 1.95461 A26 1.94636 0.00000 -0.00007 0.00002 -0.00006 1.94631 A27 1.98598 -0.00003 0.00004 0.00000 0.00004 1.98602 A28 1.88533 0.00000 0.00009 -0.00001 0.00008 1.88542 A29 1.82573 0.00001 0.00019 0.00005 0.00024 1.82597 A30 1.85790 0.00002 -0.00016 -0.00003 -0.00020 1.85770 A31 1.98632 0.00000 -0.00010 0.00007 -0.00003 1.98629 A32 1.62835 0.00002 0.00027 0.00001 0.00029 1.62863 A33 1.86812 -0.00001 -0.00019 0.00000 -0.00019 1.86793 A34 1.91967 -0.00001 -0.00016 0.00006 -0.00010 1.91957 D1 0.00436 0.00000 -0.00022 0.00003 -0.00020 0.00417 D2 -3.07438 0.00000 -0.00044 -0.00006 -0.00050 -3.07488 D3 -3.10935 0.00000 -0.00027 0.00014 -0.00013 -3.10948 D4 0.09510 0.00001 -0.00049 0.00005 -0.00044 0.09465 D5 -0.00968 0.00000 0.00018 0.00008 0.00027 -0.00941 D6 3.13294 0.00000 0.00013 0.00001 0.00013 3.13307 D7 3.10483 0.00000 0.00023 -0.00002 0.00021 3.10505 D8 -0.03573 0.00000 0.00018 -0.00010 0.00008 -0.03565 D9 1.61100 0.00000 0.00149 0.00009 0.00158 1.61258 D10 -2.55696 0.00001 0.00151 0.00007 0.00158 -2.55538 D11 -0.45510 0.00001 0.00127 0.00004 0.00131 -0.45379 D12 -1.50277 0.00001 0.00144 0.00020 0.00164 -1.50113 D13 0.61246 0.00001 0.00146 0.00018 0.00164 0.61410 D14 2.71432 0.00001 0.00122 0.00015 0.00137 2.71569 D15 0.00415 0.00000 0.00008 -0.00001 0.00007 0.00421 D16 -3.13693 0.00000 0.00007 -0.00007 -0.00001 -3.13694 D17 3.08513 0.00000 0.00030 0.00007 0.00037 3.08550 D18 -0.05594 0.00000 0.00028 0.00001 0.00029 -0.05565 D19 -2.39960 0.00001 -0.00026 -0.00008 -0.00034 -2.39994 D20 1.79660 -0.00001 -0.00058 -0.00017 -0.00074 1.79586 D21 -0.34505 0.00001 -0.00047 -0.00001 -0.00048 -0.34553 D22 0.80435 0.00001 -0.00048 -0.00016 -0.00064 0.80371 D23 -1.28263 -0.00001 -0.00080 -0.00025 -0.00105 -1.28368 D24 2.85890 0.00001 -0.00069 -0.00010 -0.00079 2.85812 D25 -0.00748 0.00000 0.00011 -0.00012 -0.00001 -0.00748 D26 3.13483 0.00000 0.00007 -0.00002 0.00005 3.13488 D27 3.13359 0.00000 0.00013 -0.00005 0.00007 3.13367 D28 -0.00728 0.00000 0.00008 0.00005 0.00012 -0.00716 D29 0.00219 0.00000 -0.00016 0.00023 0.00007 0.00226 D30 -3.13535 0.00000 -0.00018 0.00010 -0.00008 -3.13543 D31 -3.14012 0.00000 -0.00011 0.00013 0.00002 -3.14010 D32 0.00553 0.00000 -0.00013 0.00000 -0.00013 0.00540 D33 0.00641 0.00000 0.00001 -0.00021 -0.00021 0.00620 D34 -3.13622 0.00000 0.00006 -0.00013 -0.00007 -3.13629 D35 -3.13922 0.00000 0.00003 -0.00009 -0.00006 -3.13928 D36 0.00134 0.00000 0.00009 -0.00001 0.00008 0.00141 D37 1.02623 -0.00001 0.00063 -0.00001 0.00062 1.02684 D38 -3.13563 0.00000 0.00047 0.00009 0.00056 -3.13507 D39 -1.12416 0.00000 0.00064 0.00007 0.00071 -1.12345 D40 0.88989 0.00000 -0.00091 -0.00009 -0.00101 0.88888 D41 -1.06614 0.00000 -0.00081 -0.00016 -0.00097 -1.06711 D42 -1.24881 0.00001 -0.00098 -0.00010 -0.00108 -1.24989 D43 3.07835 0.00001 -0.00088 -0.00017 -0.00105 3.07730 D44 3.04079 -0.00001 -0.00110 -0.00009 -0.00120 3.03960 D45 1.08477 0.00000 -0.00100 -0.00016 -0.00116 1.08361 D46 -1.20341 0.00000 -0.00005 0.00009 0.00004 -1.20338 D47 0.70709 -0.00001 -0.00018 0.00011 -0.00007 0.70702 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003126 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-7.606188D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579325 -0.655290 0.247754 2 6 0 -0.679271 0.738847 0.119132 3 6 0 -1.927806 1.315550 -0.141364 4 6 0 -3.070627 0.530452 -0.269719 5 6 0 -2.972154 -0.856654 -0.145929 6 6 0 -1.732654 -1.438683 0.107155 7 1 0 -2.001644 2.396385 -0.244960 8 1 0 -4.031735 0.997631 -0.465764 9 1 0 -3.854562 -1.481896 -0.249433 10 1 0 -1.652060 -2.519496 0.199170 11 6 0 0.536280 1.640618 0.174119 12 1 0 0.337288 2.534187 0.772870 13 1 0 0.807353 1.962046 -0.839856 14 6 0 0.732775 -1.334822 0.569367 15 1 0 0.866502 -1.480330 1.649211 16 1 0 0.807881 -2.313594 0.083615 17 8 0 1.688934 1.044388 0.797443 18 16 0 2.216664 -0.375028 0.041668 19 8 0 2.135013 -0.224269 -1.439925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403620 0.000000 3 C 2.419509 1.399744 0.000000 4 C 2.807196 2.431711 1.392442 0.000000 5 C 2.433345 2.805921 2.410219 1.396096 0.000000 6 C 1.401299 2.418966 2.772300 2.410332 1.392541 7 H 3.402716 2.151433 1.088296 2.150592 3.396169 8 H 3.893634 3.412929 2.152400 1.086470 2.159485 9 H 3.414330 3.892301 3.398496 2.159748 1.086409 10 H 2.151369 3.401401 3.859998 3.396230 2.150997 11 C 2.553662 1.514523 2.505378 3.799900 4.318322 12 H 3.359863 2.164257 2.729752 4.088499 4.826427 13 H 3.155347 2.150796 2.896022 4.172919 4.765635 14 C 1.512219 2.548861 3.822081 4.318470 3.803524 15 H 2.176050 3.107299 4.339501 4.819391 4.283315 16 H 2.168238 3.395627 4.550306 4.822476 4.057590 17 O 2.887224 2.482309 3.746424 4.904731 5.121490 18 S 2.817548 3.103733 4.479753 5.373296 5.214499 19 O 3.225162 3.358340 4.534733 5.388662 5.306364 6 7 8 9 10 6 C 0.000000 7 H 3.860582 0.000000 8 H 3.398476 2.475185 0.000000 9 H 2.152096 4.298185 2.495244 0.000000 10 H 1.087713 4.948268 4.298276 2.475657 0.000000 11 C 3.825525 2.681020 4.657214 5.404533 4.700639 12 H 4.528965 2.554519 4.794119 5.894542 5.461350 13 H 4.348956 2.903966 4.948416 5.826044 5.216561 14 C 2.510531 4.697029 5.404848 4.662159 2.688482 15 H 3.022463 5.181030 5.882699 5.088546 3.086364 16 H 2.687069 5.494115 5.889645 4.747738 2.471246 17 O 4.283620 4.066309 5.858663 6.181295 4.921529 18 S 4.090570 5.055394 6.417490 6.178162 4.426125 19 O 4.339021 5.040606 6.361667 6.234894 4.721930 11 12 13 14 15 11 C 0.000000 12 H 1.093876 0.000000 13 H 1.097699 1.774596 0.000000 14 C 3.008002 3.894490 3.586197 0.000000 15 H 3.467746 4.142993 4.248401 1.097779 0.000000 16 H 3.964562 4.919096 4.374231 1.095258 1.774502 17 O 1.439665 2.011728 2.073651 2.574277 2.788567 18 S 2.627559 3.539808 2.867953 1.844343 2.372515 19 O 2.939199 3.967033 2.627306 2.690140 3.567853 16 17 18 19 16 H 0.000000 17 O 3.544270 0.000000 18 S 2.396762 1.692465 0.000000 19 O 2.906498 2.610420 1.491480 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 0.572316 -0.655452 -0.246473 2 6 0 0.665407 0.739140 -0.117638 3 6 0 1.912117 1.322427 0.136867 4 6 0 3.059777 0.543429 0.259063 5 6 0 2.968146 -0.844127 0.135058 6 6 0 1.730535 -1.432695 -0.112083 7 1 0 1.980660 2.403594 0.240646 8 1 0 4.019333 1.015678 0.450509 9 1 0 3.854415 -1.464660 0.233797 10 1 0 1.655295 -2.513882 -0.204248 11 6 0 -0.555239 1.634382 -0.166043 12 1 0 -0.364075 2.529300 -0.765327 13 1 0 -0.822928 1.953851 0.849450 14 6 0 -0.737712 -1.341880 -0.561827 15 1 0 -0.876092 -1.487580 -1.641059 16 1 0 -0.805105 -2.321279 -0.076207 17 8 0 -1.707794 1.032260 -0.783863 18 16 0 -2.224068 -0.390343 -0.026172 19 8 0 -2.135768 -0.239869 1.455069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619175 0.7331599 0.6206396 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 706.0369056427 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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 0.000041 -0.000003 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) = -858.249285131 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 0.000019480 0.000005018 0.000000935 2 6 0.000002184 -0.000000470 0.000005987 3 6 -0.000000985 0.000001720 0.000003047 4 6 0.000000261 0.000002564 -0.000003643 5 6 0.000002053 -0.000002837 0.000006110 6 6 -0.000007027 0.000000842 -0.000006034 7 1 0.000000538 0.000000115 0.000002959 8 1 0.000000744 0.000001508 0.000002392 9 1 0.000000385 -0.000000314 -0.000000262 10 1 -0.000000961 -0.000000239 -0.000001687 11 6 -0.000054064 0.000021814 -0.000025414 12 1 0.000007585 -0.000005744 0.000001839 13 1 0.000005130 -0.000002391 0.000003680 14 6 -0.000016267 -0.000013398 -0.000003432 15 1 0.000001925 0.000000069 -0.000001029 16 1 -0.000001729 0.000000627 0.000000703 17 8 0.000044626 -0.000048742 -0.000000739 18 16 -0.000002160 0.000040573 0.000019370 19 8 -0.000001718 -0.000000715 -0.000004781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054064 RMS 0.000014331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039586 RMS 0.000006032 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.32D-07 DEPred=-7.61D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.20D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00626 0.01422 0.01595 0.01966 Eigenvalues --- 0.02060 0.02072 0.02086 0.02125 0.02149 Eigenvalues --- 0.02173 0.04336 0.05718 0.06323 0.07246 Eigenvalues --- 0.07949 0.10160 0.11809 0.12339 0.12568 Eigenvalues --- 0.15911 0.15994 0.15999 0.16002 0.16339 Eigenvalues --- 0.19014 0.21411 0.22025 0.22613 0.23742 Eigenvalues --- 0.24592 0.25263 0.29177 0.31516 0.32460 Eigenvalues --- 0.32469 0.32670 0.32800 0.33556 0.34860 Eigenvalues --- 0.34965 0.34979 0.35035 0.40015 0.41008 Eigenvalues --- 0.41503 0.44200 0.45818 0.45953 0.47199 Eigenvalues --- 0.75507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.46811508D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39715 -0.39075 -0.12360 0.19210 -0.07490 Iteration 1 RMS(Cart)= 0.00006950 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65246 0.00000 -0.00002 0.00001 -0.00001 2.65245 R2 2.64807 0.00001 0.00002 0.00000 0.00002 2.64810 R3 2.85768 -0.00001 -0.00003 0.00001 -0.00002 2.85765 R4 2.64513 0.00000 0.00002 -0.00002 0.00000 2.64514 R5 2.86203 -0.00001 -0.00005 0.00000 -0.00005 2.86198 R6 2.63133 0.00000 0.00000 -0.00001 0.00000 2.63133 R7 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R8 2.63824 0.00000 0.00000 0.00001 0.00001 2.63825 R9 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R10 2.63152 0.00000 0.00001 -0.00002 -0.00001 2.63151 R11 2.05301 0.00000 0.00000 0.00000 0.00000 2.05302 R12 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 R13 2.06713 -0.00001 0.00000 -0.00002 -0.00002 2.06711 R14 2.07435 0.00000 0.00001 -0.00002 -0.00001 2.07434 R15 2.72057 0.00004 0.00012 0.00004 0.00016 2.72073 R16 2.07450 0.00000 0.00001 -0.00001 0.00000 2.07451 R17 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R18 3.48530 0.00001 0.00008 0.00000 0.00009 3.48539 R19 3.19829 -0.00004 -0.00010 -0.00009 -0.00019 3.19811 R20 2.81849 0.00000 0.00005 -0.00001 0.00004 2.81852 A1 2.07999 0.00000 -0.00003 0.00000 -0.00003 2.07996 A2 2.12657 0.00001 0.00008 -0.00002 0.00006 2.12663 A3 2.07630 0.00000 -0.00005 0.00001 -0.00003 2.07627 A4 2.08265 0.00000 0.00002 0.00000 0.00002 2.08267 A5 2.13048 0.00000 -0.00001 0.00000 -0.00001 2.13047 A6 2.06842 0.00000 -0.00002 0.00000 -0.00002 2.06840 A7 2.11405 0.00000 0.00001 -0.00001 0.00000 2.11405 A8 2.07992 0.00000 0.00001 -0.00002 0.00000 2.07992 A9 2.08921 0.00000 -0.00002 0.00002 0.00000 2.08921 A10 2.08763 0.00000 -0.00002 0.00001 -0.00001 2.08763 A11 2.09465 0.00000 0.00001 -0.00001 0.00000 2.09465 A12 2.10090 0.00000 0.00001 0.00000 0.00001 2.10091 A13 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A14 2.10142 0.00000 0.00000 0.00001 0.00001 2.10143 A15 2.09409 0.00000 0.00000 -0.00001 -0.00001 2.09408 A16 2.11433 0.00000 0.00002 0.00000 0.00002 2.11435 A17 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A18 2.09052 0.00000 -0.00003 0.00001 -0.00002 2.09050 A19 1.93934 0.00001 0.00004 0.00003 0.00008 1.93941 A20 1.91666 0.00001 0.00003 0.00004 0.00007 1.91673 A21 1.99514 0.00000 -0.00004 -0.00001 -0.00005 1.99509 A22 1.88740 0.00000 0.00007 -0.00001 0.00006 1.88746 A23 1.82034 0.00000 -0.00006 -0.00002 -0.00008 1.82027 A24 1.90022 0.00000 -0.00003 -0.00005 -0.00008 1.90014 A25 1.95461 0.00000 -0.00002 0.00001 -0.00001 1.95460 A26 1.94631 0.00000 -0.00001 0.00002 0.00001 1.94632 A27 1.98602 0.00000 -0.00003 0.00000 -0.00003 1.98599 A28 1.88542 0.00000 0.00000 0.00001 0.00001 1.88543 A29 1.82597 0.00000 0.00002 -0.00003 -0.00001 1.82596 A30 1.85770 0.00000 0.00004 -0.00001 0.00003 1.85773 A31 1.98629 0.00000 0.00005 -0.00002 0.00003 1.98632 A32 1.62863 0.00000 0.00003 0.00001 0.00004 1.62868 A33 1.86793 0.00000 -0.00003 -0.00001 -0.00004 1.86788 A34 1.91957 0.00000 -0.00001 0.00001 0.00001 1.91958 D1 0.00417 0.00000 0.00001 0.00001 0.00002 0.00419 D2 -3.07488 0.00000 0.00003 0.00006 0.00009 -3.07480 D3 -3.10948 0.00000 0.00005 0.00001 0.00006 -3.10942 D4 0.09465 0.00000 0.00006 0.00006 0.00012 0.09478 D5 -0.00941 0.00000 -0.00001 -0.00002 -0.00003 -0.00944 D6 3.13307 0.00000 0.00001 -0.00001 0.00000 3.13307 D7 3.10505 0.00000 -0.00004 -0.00003 -0.00006 3.10498 D8 -0.03565 0.00000 -0.00002 -0.00002 -0.00003 -0.03569 D9 1.61258 0.00000 0.00006 -0.00006 0.00001 1.61259 D10 -2.55538 0.00000 0.00005 -0.00002 0.00002 -2.55535 D11 -0.45379 0.00000 0.00008 -0.00003 0.00005 -0.45374 D12 -1.50113 0.00000 0.00010 -0.00005 0.00004 -1.50108 D13 0.61410 0.00000 0.00008 -0.00002 0.00006 0.61416 D14 2.71569 0.00000 0.00011 -0.00002 0.00008 2.71578 D15 0.00421 0.00000 0.00000 -0.00003 -0.00003 0.00418 D16 -3.13694 0.00000 -0.00002 0.00001 -0.00001 -3.13695 D17 3.08550 0.00000 -0.00002 -0.00008 -0.00009 3.08540 D18 -0.05565 0.00000 -0.00003 -0.00004 -0.00007 -0.05573 D19 -2.39994 0.00000 0.00000 -0.00005 -0.00005 -2.39999 D20 1.79586 0.00000 -0.00013 -0.00009 -0.00022 1.79563 D21 -0.34553 0.00000 -0.00008 -0.00005 -0.00013 -0.34566 D22 0.80371 0.00001 0.00001 0.00000 0.00001 0.80372 D23 -1.28368 0.00000 -0.00012 -0.00004 -0.00016 -1.28384 D24 2.85812 0.00000 -0.00006 0.00000 -0.00007 2.85805 D25 -0.00748 0.00000 -0.00002 0.00007 0.00005 -0.00743 D26 3.13488 0.00000 0.00001 0.00000 0.00001 3.13488 D27 3.13367 0.00000 0.00000 0.00003 0.00003 3.13369 D28 -0.00716 0.00000 0.00003 -0.00004 -0.00001 -0.00717 D29 0.00226 0.00000 0.00002 -0.00008 -0.00006 0.00221 D30 -3.13543 0.00000 0.00002 -0.00002 -0.00001 -3.13543 D31 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14011 D32 0.00540 0.00000 -0.00001 0.00005 0.00004 0.00543 D33 0.00620 0.00000 -0.00001 0.00006 0.00005 0.00625 D34 -3.13629 0.00000 -0.00003 0.00005 0.00002 -3.13627 D35 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D36 0.00141 0.00000 -0.00002 -0.00001 -0.00003 0.00138 D37 1.02684 0.00000 0.00004 0.00003 0.00008 1.02692 D38 -3.13507 0.00000 0.00003 0.00006 0.00009 -3.13498 D39 -1.12345 0.00000 0.00006 0.00002 0.00008 -1.12336 D40 0.88888 0.00000 -0.00013 0.00003 -0.00010 0.88878 D41 -1.06711 0.00000 -0.00013 0.00001 -0.00011 -1.06722 D42 -1.24989 0.00000 -0.00010 0.00003 -0.00006 -1.24996 D43 3.07730 0.00000 -0.00009 0.00002 -0.00008 3.07722 D44 3.03960 0.00000 -0.00012 0.00004 -0.00008 3.03951 D45 1.08361 0.00000 -0.00012 0.00003 -0.00010 1.08351 D46 -1.20338 0.00000 0.00005 -0.00001 0.00004 -1.20334 D47 0.70702 0.00000 0.00002 -0.00002 0.00001 0.70703 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-8.043185D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4036 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4013 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5122 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3997 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5145 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3924 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3925 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0939 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0977 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4397 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0978 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0953 -DE/DX = 0.0 ! ! R18 R(14,18) 1.8443 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6925 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1745 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.8432 -DE/DX = 0.0 ! ! A3 A(6,1,14) 118.9633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3268 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.0674 -DE/DX = 0.0 ! ! A6 A(3,2,11) 118.5116 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1262 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.1708 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.7029 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.6127 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.0146 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.3727 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6149 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4024 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9824 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.1422 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.08 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.7777 -DE/DX = 0.0 ! ! A19 A(2,11,12) 111.1158 -DE/DX = 0.0 ! ! A20 A(2,11,13) 109.8166 -DE/DX = 0.0 ! ! A21 A(2,11,17) 114.3131 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.1401 -DE/DX = 0.0 ! ! A23 A(12,11,17) 104.2981 -DE/DX = 0.0 ! ! A24 A(13,11,17) 108.8744 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.9909 -DE/DX = 0.0 ! ! A26 A(1,14,16) 111.5151 -DE/DX = 0.0 ! ! A27 A(1,14,18) 113.7905 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.0264 -DE/DX = 0.0 ! ! A29 A(15,14,18) 104.6203 -DE/DX = 0.0 ! ! A30 A(16,14,18) 106.4385 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.8058 -DE/DX = 0.0 ! ! A32 A(14,18,17) 93.3137 -DE/DX = 0.0 ! ! A33 A(14,18,19) 107.0243 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.9835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2389 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -176.1779 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.16 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 5.4233 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.5394 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5119 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 177.906 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) -2.0427 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 92.394 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -146.4124 -DE/DX = 0.0 ! ! D11 D(2,1,14,18) -26.0001 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -86.0082 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 35.1855 -DE/DX = 0.0 ! ! D14 D(6,1,14,18) 155.5978 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.2415 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.7331 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 176.786 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -3.1887 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -137.5063 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 102.8951 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) -19.7971 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 46.0489 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -73.5497 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) 163.7581 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.4287 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.6153 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5458 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.4102 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.1297 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.6467 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.9145 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.3092 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.3553 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6963 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.8674 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.081 -DE/DX = 0.0 ! ! D37 D(2,11,17,18) 58.8338 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) -179.6261 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -64.3688 -DE/DX = 0.0 ! ! D40 D(1,14,18,17) 50.9291 -DE/DX = 0.0 ! ! D41 D(1,14,18,19) -61.1408 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -71.6136 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 176.3164 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 174.1562 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 62.0862 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -68.9484 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) 40.5094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579325 -0.655290 0.247754 2 6 0 -0.679271 0.738847 0.119132 3 6 0 -1.927806 1.315550 -0.141364 4 6 0 -3.070627 0.530452 -0.269719 5 6 0 -2.972154 -0.856654 -0.145929 6 6 0 -1.732654 -1.438683 0.107155 7 1 0 -2.001644 2.396385 -0.244960 8 1 0 -4.031735 0.997631 -0.465764 9 1 0 -3.854562 -1.481896 -0.249433 10 1 0 -1.652060 -2.519496 0.199170 11 6 0 0.536280 1.640618 0.174119 12 1 0 0.337288 2.534187 0.772870 13 1 0 0.807353 1.962046 -0.839856 14 6 0 0.732775 -1.334822 0.569367 15 1 0 0.866502 -1.480330 1.649211 16 1 0 0.807881 -2.313594 0.083615 17 8 0 1.688934 1.044388 0.797443 18 16 0 2.216664 -0.375028 0.041668 19 8 0 2.135013 -0.224269 -1.439925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403620 0.000000 3 C 2.419509 1.399744 0.000000 4 C 2.807196 2.431711 1.392442 0.000000 5 C 2.433345 2.805921 2.410219 1.396096 0.000000 6 C 1.401299 2.418966 2.772300 2.410332 1.392541 7 H 3.402716 2.151433 1.088296 2.150592 3.396169 8 H 3.893634 3.412929 2.152400 1.086470 2.159485 9 H 3.414330 3.892301 3.398496 2.159748 1.086409 10 H 2.151369 3.401401 3.859998 3.396230 2.150997 11 C 2.553662 1.514523 2.505378 3.799900 4.318322 12 H 3.359863 2.164257 2.729752 4.088499 4.826427 13 H 3.155347 2.150796 2.896022 4.172919 4.765635 14 C 1.512219 2.548861 3.822081 4.318470 3.803524 15 H 2.176050 3.107299 4.339501 4.819391 4.283315 16 H 2.168238 3.395627 4.550306 4.822476 4.057590 17 O 2.887224 2.482309 3.746424 4.904731 5.121490 18 S 2.817548 3.103733 4.479753 5.373296 5.214499 19 O 3.225162 3.358340 4.534733 5.388662 5.306364 6 7 8 9 10 6 C 0.000000 7 H 3.860582 0.000000 8 H 3.398476 2.475185 0.000000 9 H 2.152096 4.298185 2.495244 0.000000 10 H 1.087713 4.948268 4.298276 2.475657 0.000000 11 C 3.825525 2.681020 4.657214 5.404533 4.700639 12 H 4.528965 2.554519 4.794119 5.894542 5.461350 13 H 4.348956 2.903966 4.948416 5.826044 5.216561 14 C 2.510531 4.697029 5.404848 4.662159 2.688482 15 H 3.022463 5.181030 5.882699 5.088546 3.086364 16 H 2.687069 5.494115 5.889645 4.747738 2.471246 17 O 4.283620 4.066309 5.858663 6.181295 4.921529 18 S 4.090570 5.055394 6.417490 6.178162 4.426125 19 O 4.339021 5.040606 6.361667 6.234894 4.721930 11 12 13 14 15 11 C 0.000000 12 H 1.093876 0.000000 13 H 1.097699 1.774596 0.000000 14 C 3.008002 3.894490 3.586197 0.000000 15 H 3.467746 4.142993 4.248401 1.097779 0.000000 16 H 3.964562 4.919096 4.374231 1.095258 1.774502 17 O 1.439665 2.011728 2.073651 2.574277 2.788567 18 S 2.627559 3.539808 2.867953 1.844343 2.372515 19 O 2.939199 3.967033 2.627306 2.690140 3.567853 16 17 18 19 16 H 0.000000 17 O 3.544270 0.000000 18 S 2.396762 1.692465 0.000000 19 O 2.906498 2.610420 1.491480 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 0.572316 -0.655452 -0.246473 2 6 0 0.665407 0.739140 -0.117638 3 6 0 1.912117 1.322427 0.136867 4 6 0 3.059777 0.543429 0.259063 5 6 0 2.968146 -0.844127 0.135058 6 6 0 1.730535 -1.432695 -0.112083 7 1 0 1.980660 2.403594 0.240646 8 1 0 4.019333 1.015678 0.450509 9 1 0 3.854415 -1.464660 0.233797 10 1 0 1.655295 -2.513882 -0.204248 11 6 0 -0.555239 1.634382 -0.166043 12 1 0 -0.364075 2.529300 -0.765327 13 1 0 -0.822928 1.953851 0.849450 14 6 0 -0.737712 -1.341880 -0.561827 15 1 0 -0.876092 -1.487580 -1.641059 16 1 0 -0.805105 -2.321279 -0.076207 17 8 0 -1.707794 1.032260 -0.783863 18 16 0 -2.224068 -0.390343 -0.026172 19 8 0 -2.135768 -0.239869 1.455069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619175 0.7331599 0.6206396 ********************************************************************** 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 -- -89.02504 -19.18238 -19.13058 -10.25103 -10.22425 Alpha occ. eigenvalues -- -10.21482 -10.20868 -10.20002 -10.19940 -10.19871 Alpha occ. eigenvalues -- -10.19795 -8.06701 -6.03259 -6.02974 -6.02397 Alpha occ. eigenvalues -- -1.07316 -1.00105 -0.86978 -0.79881 -0.77860 Alpha occ. eigenvalues -- -0.74145 -0.68004 -0.64432 -0.61389 -0.56302 Alpha occ. eigenvalues -- -0.52622 -0.50105 -0.48726 -0.47412 -0.46406 Alpha occ. eigenvalues -- -0.44476 -0.43362 -0.42624 -0.41933 -0.39064 Alpha occ. eigenvalues -- -0.37952 -0.36275 -0.35499 -0.34863 -0.30076 Alpha occ. eigenvalues -- -0.29550 -0.25750 -0.25102 -0.24355 Alpha virt. eigenvalues -- -0.01603 -0.01305 0.00509 0.04801 0.08705 Alpha virt. eigenvalues -- 0.09382 0.10681 0.11702 0.12073 0.14441 Alpha virt. eigenvalues -- 0.14800 0.16074 0.17292 0.19232 0.20500 Alpha virt. eigenvalues -- 0.23710 0.24698 0.29741 0.30475 0.31274 Alpha virt. eigenvalues -- 0.32016 0.35185 0.37279 0.41520 0.45057 Alpha virt. eigenvalues -- 0.47333 0.48827 0.51006 0.51232 0.52566 Alpha virt. eigenvalues -- 0.54627 0.55414 0.56697 0.58937 0.59405 Alpha virt. eigenvalues -- 0.60413 0.60803 0.61512 0.64172 0.65000 Alpha virt. eigenvalues -- 0.67541 0.68830 0.70555 0.71297 0.75956 Alpha virt. eigenvalues -- 0.78299 0.81105 0.81578 0.82719 0.83292 Alpha virt. eigenvalues -- 0.84398 0.84932 0.86856 0.87023 0.89871 Alpha virt. eigenvalues -- 0.90840 0.91907 0.93600 0.94657 0.95601 Alpha virt. eigenvalues -- 0.98537 1.03990 1.05249 1.06982 1.07799 Alpha virt. eigenvalues -- 1.08752 1.12782 1.14461 1.15376 1.17636 Alpha virt. eigenvalues -- 1.19486 1.22244 1.24027 1.24457 1.32830 Alpha virt. eigenvalues -- 1.37259 1.42974 1.43847 1.44880 1.47253 Alpha virt. eigenvalues -- 1.47904 1.49748 1.56770 1.59380 1.66633 Alpha virt. eigenvalues -- 1.69400 1.75284 1.77206 1.78382 1.81455 Alpha virt. eigenvalues -- 1.85087 1.85530 1.87110 1.88907 1.91288 Alpha virt. eigenvalues -- 1.91574 1.92063 1.93758 1.99081 2.02263 Alpha virt. eigenvalues -- 2.05602 2.06054 2.07406 2.13123 2.15561 Alpha virt. eigenvalues -- 2.16223 2.17570 2.22321 2.23580 2.25697 Alpha virt. eigenvalues -- 2.26855 2.27720 2.31079 2.34181 2.36418 Alpha virt. eigenvalues -- 2.41277 2.44973 2.52737 2.60325 2.63377 Alpha virt. eigenvalues -- 2.65134 2.72847 2.72934 2.76935 2.77839 Alpha virt. eigenvalues -- 2.79915 2.88529 2.93888 3.09883 3.40035 Alpha virt. eigenvalues -- 3.75890 3.94934 4.03379 4.08249 4.11073 Alpha virt. eigenvalues -- 4.12443 4.24742 4.27630 4.38542 4.41252 Alpha virt. eigenvalues -- 4.71656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.755029 0.545415 -0.020935 -0.040886 -0.021253 0.523092 2 C 0.545415 4.853419 0.466764 -0.012908 -0.044155 -0.015079 3 C -0.020935 0.466764 5.024865 0.523191 -0.024829 -0.064161 4 C -0.040886 -0.012908 0.523191 4.857762 0.541808 -0.024966 5 C -0.021253 -0.044155 -0.024829 0.541808 4.859052 0.531002 6 C 0.523092 -0.015079 -0.064161 -0.024966 0.531002 4.974049 7 H 0.004411 -0.051620 0.359746 -0.042318 0.004678 0.000696 8 H 0.000970 0.003563 -0.039363 0.358007 -0.041498 0.004424 9 H 0.003854 0.001062 0.004313 -0.041421 0.356959 -0.039349 10 H -0.044843 0.005208 0.000741 0.004552 -0.042759 0.354343 11 C -0.028815 0.296717 -0.066099 0.005276 -0.000013 0.009442 12 H 0.002296 -0.038549 -0.002086 -0.000019 0.000009 -0.000092 13 H -0.004226 -0.038312 0.000229 -0.000238 0.000060 -0.000262 14 C 0.255573 -0.038620 0.013113 -0.000317 0.007347 -0.071283 15 H -0.023290 -0.002561 -0.000217 0.000051 -0.000145 -0.003340 16 H -0.029352 0.003534 -0.000044 -0.000003 0.000110 -0.004698 17 O -0.025914 -0.010074 0.002887 -0.000068 0.000005 0.000009 18 S 0.004223 -0.023364 -0.001097 0.000055 -0.000241 0.003054 19 O 0.007199 -0.008234 -0.000345 0.000006 -0.000005 0.000129 7 8 9 10 11 12 1 C 0.004411 0.000970 0.003854 -0.044843 -0.028815 0.002296 2 C -0.051620 0.003563 0.001062 0.005208 0.296717 -0.038549 3 C 0.359746 -0.039363 0.004313 0.000741 -0.066099 -0.002086 4 C -0.042318 0.358007 -0.041421 0.004552 0.005276 -0.000019 5 C 0.004678 -0.041498 0.356959 -0.042759 -0.000013 0.000009 6 C 0.000696 0.004424 -0.039349 0.354343 0.009442 -0.000092 7 H 0.602313 -0.005374 -0.000192 0.000020 -0.006417 0.003780 8 H -0.005374 0.589268 -0.005139 -0.000189 -0.000149 -0.000002 9 H -0.000192 -0.005139 0.590722 -0.005393 0.000008 0.000000 10 H 0.000020 -0.000189 -0.005393 0.602913 -0.000162 0.000003 11 C -0.006417 -0.000149 0.000008 -0.000162 5.036156 0.370447 12 H 0.003780 -0.000002 0.000000 0.000003 0.370447 0.555061 13 H 0.001079 0.000003 0.000000 0.000002 0.358189 -0.038789 14 C -0.000154 0.000010 -0.000219 -0.009331 -0.047244 -0.000198 15 H 0.000002 0.000000 0.000000 0.000521 0.000908 0.000090 16 H 0.000003 0.000000 -0.000009 0.004988 -0.000047 0.000004 17 O 0.000060 0.000000 0.000000 0.000002 0.172926 -0.031439 18 S 0.000000 0.000000 0.000002 0.000174 0.019511 0.005153 19 O -0.000003 0.000000 0.000000 -0.000004 0.009022 0.000149 13 14 15 16 17 18 1 C -0.004226 0.255573 -0.023290 -0.029352 -0.025914 0.004223 2 C -0.038312 -0.038620 -0.002561 0.003534 -0.010074 -0.023364 3 C 0.000229 0.013113 -0.000217 -0.000044 0.002887 -0.001097 4 C -0.000238 -0.000317 0.000051 -0.000003 -0.000068 0.000055 5 C 0.000060 0.007347 -0.000145 0.000110 0.000005 -0.000241 6 C -0.000262 -0.071283 -0.003340 -0.004698 0.000009 0.003054 7 H 0.001079 -0.000154 0.000002 0.000003 0.000060 0.000000 8 H 0.000003 0.000010 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000219 0.000000 -0.000009 0.000000 0.000002 10 H 0.000002 -0.009331 0.000521 0.004988 0.000002 0.000174 11 C 0.358189 -0.047244 0.000908 -0.000047 0.172926 0.019511 12 H -0.038789 -0.000198 0.000090 0.000004 -0.031439 0.005153 13 H 0.565307 0.000430 -0.000079 0.000103 -0.036038 -0.009337 14 C 0.000430 5.793050 0.317296 0.344467 0.007827 0.055451 15 H -0.000079 0.317296 0.544512 -0.027019 0.000428 -0.005003 16 H 0.000103 0.344467 -0.027019 0.537362 0.002598 -0.023219 17 O -0.036038 0.007827 0.000428 0.002598 8.495134 0.016911 18 S -0.009337 0.055451 -0.005003 -0.023219 0.016911 14.689728 19 O 0.011654 -0.052710 0.001913 0.000533 -0.035050 0.333021 19 1 C 0.007199 2 C -0.008234 3 C -0.000345 4 C 0.000006 5 C -0.000005 6 C 0.000129 7 H -0.000003 8 H 0.000000 9 H 0.000000 10 H -0.000004 11 C 0.009022 12 H 0.000149 13 H 0.011654 14 C -0.052710 15 H 0.001913 16 H 0.000533 17 O -0.035050 18 S 0.333021 19 O 8.321014 Mulliken charges: 1 1 C 0.137453 2 C 0.107793 3 C -0.176672 4 C -0.127564 5 C -0.126132 6 C -0.177011 7 H 0.129290 8 H 0.135468 9 H 0.134802 10 H 0.129212 11 C -0.129655 12 H 0.174182 13 H 0.190225 14 C -0.574487 15 H 0.195932 16 H 0.190687 17 O -0.560207 18 S 0.934976 19 O -0.588289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137453 2 C 0.107793 3 C -0.047382 4 C 0.007904 5 C 0.008670 6 C -0.047800 11 C 0.234752 14 C -0.187869 17 O -0.560207 18 S 0.934976 19 O -0.588289 Electronic spatial extent (au): = 1843.4722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4915 Y= -0.6182 Z= -1.7938 Tot= 3.1317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1780 YY= -60.9769 ZZ= -76.3038 XY= 2.3083 XZ= 4.6644 YZ= 2.5930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0251 YY= 8.1760 ZZ= -7.1509 XY= 2.3083 XZ= 4.6644 YZ= 2.5930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8517 YYY= 2.7004 ZZZ= -5.7115 XYY= -2.4220 XXY= -4.1922 XXZ= -1.7568 XZZ= -3.0917 YZZ= 0.7813 YYZ= 0.9448 XYZ= -3.2113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.2315 YYYY= -519.9113 ZZZZ= -203.2465 XXXY= 0.8621 XXXZ= 28.9379 YYYX= 2.0623 YYYZ= -4.8044 ZZZX= 7.0878 ZZZY= 1.4957 XXYY= -349.9351 XXZZ= -345.9291 YYZZ= -128.4596 XXYZ= 8.2718 YYXZ= -2.6544 ZZXY= 1.0341 N-N= 7.060369056427D+02 E-N=-3.428843561130D+03 KE= 8.525900366953D+02 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|OHC15|24- Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.5793251616,-0.6552895061,0.24 77543092|C,-0.6792713465,0.7388472252,0.1191315972|C,-1.927805966,1.31 55501743,-0.1413640936|C,-3.070627449,0.5304522882,-0.2697186271|C,-2. 9721543235,-0.8566540363,-0.1459290668|C,-1.7326535342,-1.438682941,0. 1071546782|H,-2.0016442307,2.396385469,-0.2449600548|H,-4.0317351964,0 .9976305692,-0.4657642618|H,-3.8545619428,-1.4818959633,-0.2494334464| H,-1.6520595328,-2.5194964661,0.1991702465|C,0.5362796689,1.6406182782 ,0.1741192411|H,0.3372875943,2.5341865355,0.7728697254|H,0.807353267,1 .9620457264,-0.839856173|C,0.7327746472,-1.334822034,0.5693671239|H,0. 8665024477,-1.480330248,1.6492114494|H,0.8078813741,-2.3135940459,0.08 36152876|O,1.688934063,1.0443882692,0.797442944|S,2.2166644048,-0.3750 275266,0.0416679354|O,2.1350132167,-0.224268768,-1.4399248142||Version =EM64W-G09RevD.01|State=1-A|HF=-858.2492851|RMSD=7.123e-009|RMSF=1.433 e-005|Dipole=-0.9824496,-0.2488449,0.7006533|Quadrupole=-0.7785737,6.0 61937,-5.2833632,-1.7450594,3.5001721,-1.9121011|PG=C01 [X(C8H8O2S1)]| |@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 28 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 15:01:28 2018. 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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5793251616,-0.6552895061,0.2477543092 C,0,-0.6792713465,0.7388472252,0.1191315972 C,0,-1.927805966,1.3155501743,-0.1413640936 C,0,-3.070627449,0.5304522882,-0.2697186271 C,0,-2.9721543235,-0.8566540363,-0.1459290668 C,0,-1.7326535342,-1.438682941,0.1071546782 H,0,-2.0016442307,2.396385469,-0.2449600548 H,0,-4.0317351964,0.9976305692,-0.4657642618 H,0,-3.8545619428,-1.4818959633,-0.2494334464 H,0,-1.6520595328,-2.5194964661,0.1991702465 C,0,0.5362796689,1.6406182782,0.1741192411 H,0,0.3372875943,2.5341865355,0.7728697254 H,0,0.807353267,1.9620457264,-0.839856173 C,0,0.7327746472,-1.334822034,0.5693671239 H,0,0.8665024477,-1.480330248,1.6492114494 H,0,0.8078813741,-2.3135940459,0.0836152876 O,0,1.688934063,1.0443882692,0.797442944 S,0,2.2166644048,-0.3750275266,0.0416679354 O,0,2.1350132167,-0.224268768,-1.4399248142 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4036 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4013 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5122 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3997 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5145 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3924 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0865 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3925 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0977 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.4397 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0978 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0953 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.8443 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6925 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4915 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.1745 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.8432 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 118.9633 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3268 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.0674 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 118.5116 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1262 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.1708 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.7029 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.6127 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.0146 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.3727 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6149 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.4024 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.9824 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.1422 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.08 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.7777 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 111.1158 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 109.8166 calculate D2E/DX2 analytically ! ! A21 A(2,11,17) 114.3131 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.1401 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 104.2981 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 108.8744 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 111.9909 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 111.5151 calculate D2E/DX2 analytically ! ! A27 A(1,14,18) 113.7905 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.0264 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 104.6203 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 106.4385 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.8058 calculate D2E/DX2 analytically ! ! A32 A(14,18,17) 93.3137 calculate D2E/DX2 analytically ! ! A33 A(14,18,19) 107.0243 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.9835 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2389 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -176.1779 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -178.16 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 5.4233 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.5394 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5119 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 177.906 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) -2.0427 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 92.394 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -146.4124 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,18) -26.0001 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -86.0082 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) 35.1855 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,18) 155.5978 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.2415 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.7331 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 176.786 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) -3.1887 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -137.5063 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 102.8951 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,17) -19.7971 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) 46.0489 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) -73.5497 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,17) 163.7581 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.4287 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.6153 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.5458 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.4102 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.1297 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.6467 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9145 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.3092 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.3553 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6963 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.8674 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.081 calculate D2E/DX2 analytically ! ! D37 D(2,11,17,18) 58.8338 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) -179.6261 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) -64.3688 calculate D2E/DX2 analytically ! ! D40 D(1,14,18,17) 50.9291 calculate D2E/DX2 analytically ! ! D41 D(1,14,18,19) -61.1408 calculate D2E/DX2 analytically ! ! D42 D(15,14,18,17) -71.6136 calculate D2E/DX2 analytically ! ! D43 D(15,14,18,19) 176.3164 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) 174.1562 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,19) 62.0862 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) -68.9484 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) 40.5094 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579325 -0.655290 0.247754 2 6 0 -0.679271 0.738847 0.119132 3 6 0 -1.927806 1.315550 -0.141364 4 6 0 -3.070627 0.530452 -0.269719 5 6 0 -2.972154 -0.856654 -0.145929 6 6 0 -1.732654 -1.438683 0.107155 7 1 0 -2.001644 2.396385 -0.244960 8 1 0 -4.031735 0.997631 -0.465764 9 1 0 -3.854562 -1.481896 -0.249433 10 1 0 -1.652060 -2.519496 0.199170 11 6 0 0.536280 1.640618 0.174119 12 1 0 0.337288 2.534187 0.772870 13 1 0 0.807353 1.962046 -0.839856 14 6 0 0.732775 -1.334822 0.569367 15 1 0 0.866502 -1.480330 1.649211 16 1 0 0.807881 -2.313594 0.083615 17 8 0 1.688934 1.044388 0.797443 18 16 0 2.216664 -0.375028 0.041668 19 8 0 2.135013 -0.224269 -1.439925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403620 0.000000 3 C 2.419509 1.399744 0.000000 4 C 2.807196 2.431711 1.392442 0.000000 5 C 2.433345 2.805921 2.410219 1.396096 0.000000 6 C 1.401299 2.418966 2.772300 2.410332 1.392541 7 H 3.402716 2.151433 1.088296 2.150592 3.396169 8 H 3.893634 3.412929 2.152400 1.086470 2.159485 9 H 3.414330 3.892301 3.398496 2.159748 1.086409 10 H 2.151369 3.401401 3.859998 3.396230 2.150997 11 C 2.553662 1.514523 2.505378 3.799900 4.318322 12 H 3.359863 2.164257 2.729752 4.088499 4.826427 13 H 3.155347 2.150796 2.896022 4.172919 4.765635 14 C 1.512219 2.548861 3.822081 4.318470 3.803524 15 H 2.176050 3.107299 4.339501 4.819391 4.283315 16 H 2.168238 3.395627 4.550306 4.822476 4.057590 17 O 2.887224 2.482309 3.746424 4.904731 5.121490 18 S 2.817548 3.103733 4.479753 5.373296 5.214499 19 O 3.225162 3.358340 4.534733 5.388662 5.306364 6 7 8 9 10 6 C 0.000000 7 H 3.860582 0.000000 8 H 3.398476 2.475185 0.000000 9 H 2.152096 4.298185 2.495244 0.000000 10 H 1.087713 4.948268 4.298276 2.475657 0.000000 11 C 3.825525 2.681020 4.657214 5.404533 4.700639 12 H 4.528965 2.554519 4.794119 5.894542 5.461350 13 H 4.348956 2.903966 4.948416 5.826044 5.216561 14 C 2.510531 4.697029 5.404848 4.662159 2.688482 15 H 3.022463 5.181030 5.882699 5.088546 3.086364 16 H 2.687069 5.494115 5.889645 4.747738 2.471246 17 O 4.283620 4.066309 5.858663 6.181295 4.921529 18 S 4.090570 5.055394 6.417490 6.178162 4.426125 19 O 4.339021 5.040606 6.361667 6.234894 4.721930 11 12 13 14 15 11 C 0.000000 12 H 1.093876 0.000000 13 H 1.097699 1.774596 0.000000 14 C 3.008002 3.894490 3.586197 0.000000 15 H 3.467746 4.142993 4.248401 1.097779 0.000000 16 H 3.964562 4.919096 4.374231 1.095258 1.774502 17 O 1.439665 2.011728 2.073651 2.574277 2.788567 18 S 2.627559 3.539808 2.867953 1.844343 2.372515 19 O 2.939199 3.967033 2.627306 2.690140 3.567853 16 17 18 19 16 H 0.000000 17 O 3.544270 0.000000 18 S 2.396762 1.692465 0.000000 19 O 2.906498 2.610420 1.491480 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 0.572316 -0.655452 -0.246473 2 6 0 0.665407 0.739140 -0.117638 3 6 0 1.912117 1.322427 0.136867 4 6 0 3.059777 0.543429 0.259063 5 6 0 2.968146 -0.844127 0.135058 6 6 0 1.730535 -1.432695 -0.112083 7 1 0 1.980660 2.403594 0.240646 8 1 0 4.019333 1.015678 0.450509 9 1 0 3.854415 -1.464660 0.233797 10 1 0 1.655295 -2.513882 -0.204248 11 6 0 -0.555239 1.634382 -0.166043 12 1 0 -0.364075 2.529300 -0.765327 13 1 0 -0.822928 1.953851 0.849450 14 6 0 -0.737712 -1.341880 -0.561827 15 1 0 -0.876092 -1.487580 -1.641059 16 1 0 -0.805105 -2.321279 -0.076207 17 8 0 -1.707794 1.032260 -0.783863 18 16 0 -2.224068 -0.390343 -0.026172 19 8 0 -2.135768 -0.239869 1.455069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619175 0.7331599 0.6206396 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 706.0369056427 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\ohc15\Desktop\TST\Ex3\DA_B3_exo_product.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) = -858.249285131 A.U. after 1 cycles NFock= 1 Conv=0.57D-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=151239617. 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= 1.28D+02 5.74D+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= 2.07D+01 1.24D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.86D-01 8.11D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 3.59D-03 8.59D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 6.78D-06 2.94D-04. 51 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 5.80D-09 8.81D-06. 5 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 4.88D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 4.37D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 344 with 60 vectors. Isotropic polarizability for W= 0.000000 97.78 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 -- -89.02504 -19.18238 -19.13058 -10.25103 -10.22425 Alpha occ. eigenvalues -- -10.21482 -10.20868 -10.20002 -10.19940 -10.19871 Alpha occ. eigenvalues -- -10.19795 -8.06701 -6.03259 -6.02974 -6.02397 Alpha occ. eigenvalues -- -1.07316 -1.00105 -0.86978 -0.79881 -0.77860 Alpha occ. eigenvalues -- -0.74145 -0.68004 -0.64432 -0.61389 -0.56302 Alpha occ. eigenvalues -- -0.52622 -0.50105 -0.48726 -0.47412 -0.46406 Alpha occ. eigenvalues -- -0.44476 -0.43362 -0.42624 -0.41933 -0.39064 Alpha occ. eigenvalues -- -0.37952 -0.36275 -0.35499 -0.34863 -0.30076 Alpha occ. eigenvalues -- -0.29550 -0.25750 -0.25102 -0.24355 Alpha virt. eigenvalues -- -0.01603 -0.01305 0.00509 0.04801 0.08705 Alpha virt. eigenvalues -- 0.09382 0.10681 0.11702 0.12073 0.14441 Alpha virt. eigenvalues -- 0.14800 0.16074 0.17292 0.19232 0.20500 Alpha virt. eigenvalues -- 0.23710 0.24698 0.29741 0.30475 0.31274 Alpha virt. eigenvalues -- 0.32016 0.35185 0.37279 0.41520 0.45057 Alpha virt. eigenvalues -- 0.47333 0.48827 0.51006 0.51232 0.52566 Alpha virt. eigenvalues -- 0.54627 0.55414 0.56697 0.58937 0.59405 Alpha virt. eigenvalues -- 0.60413 0.60803 0.61512 0.64172 0.65000 Alpha virt. eigenvalues -- 0.67541 0.68830 0.70555 0.71297 0.75956 Alpha virt. eigenvalues -- 0.78299 0.81105 0.81578 0.82719 0.83292 Alpha virt. eigenvalues -- 0.84398 0.84932 0.86856 0.87023 0.89871 Alpha virt. eigenvalues -- 0.90840 0.91907 0.93600 0.94657 0.95601 Alpha virt. eigenvalues -- 0.98537 1.03990 1.05249 1.06982 1.07799 Alpha virt. eigenvalues -- 1.08752 1.12782 1.14461 1.15376 1.17636 Alpha virt. eigenvalues -- 1.19486 1.22244 1.24027 1.24457 1.32830 Alpha virt. eigenvalues -- 1.37259 1.42974 1.43847 1.44880 1.47253 Alpha virt. eigenvalues -- 1.47904 1.49748 1.56770 1.59380 1.66633 Alpha virt. eigenvalues -- 1.69400 1.75284 1.77206 1.78382 1.81455 Alpha virt. eigenvalues -- 1.85087 1.85530 1.87110 1.88907 1.91288 Alpha virt. eigenvalues -- 1.91574 1.92063 1.93758 1.99081 2.02263 Alpha virt. eigenvalues -- 2.05602 2.06054 2.07406 2.13123 2.15561 Alpha virt. eigenvalues -- 2.16223 2.17570 2.22321 2.23579 2.25697 Alpha virt. eigenvalues -- 2.26855 2.27720 2.31079 2.34181 2.36418 Alpha virt. eigenvalues -- 2.41277 2.44973 2.52737 2.60325 2.63377 Alpha virt. eigenvalues -- 2.65134 2.72847 2.72934 2.76935 2.77839 Alpha virt. eigenvalues -- 2.79915 2.88529 2.93888 3.09883 3.40035 Alpha virt. eigenvalues -- 3.75890 3.94934 4.03379 4.08249 4.11073 Alpha virt. eigenvalues -- 4.12443 4.24742 4.27630 4.38542 4.41252 Alpha virt. eigenvalues -- 4.71656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.755028 0.545415 -0.020935 -0.040886 -0.021253 0.523092 2 C 0.545415 4.853419 0.466764 -0.012908 -0.044155 -0.015079 3 C -0.020935 0.466764 5.024866 0.523191 -0.024829 -0.064161 4 C -0.040886 -0.012908 0.523191 4.857762 0.541808 -0.024966 5 C -0.021253 -0.044155 -0.024829 0.541808 4.859052 0.531002 6 C 0.523092 -0.015079 -0.064161 -0.024966 0.531002 4.974049 7 H 0.004411 -0.051620 0.359746 -0.042318 0.004678 0.000696 8 H 0.000970 0.003563 -0.039363 0.358007 -0.041498 0.004424 9 H 0.003854 0.001062 0.004313 -0.041421 0.356959 -0.039349 10 H -0.044843 0.005208 0.000741 0.004552 -0.042759 0.354343 11 C -0.028815 0.296717 -0.066099 0.005276 -0.000013 0.009442 12 H 0.002296 -0.038549 -0.002086 -0.000019 0.000009 -0.000092 13 H -0.004226 -0.038312 0.000229 -0.000238 0.000060 -0.000262 14 C 0.255573 -0.038620 0.013113 -0.000317 0.007347 -0.071283 15 H -0.023290 -0.002561 -0.000217 0.000051 -0.000145 -0.003340 16 H -0.029352 0.003534 -0.000044 -0.000003 0.000110 -0.004698 17 O -0.025914 -0.010074 0.002887 -0.000068 0.000005 0.000009 18 S 0.004223 -0.023364 -0.001097 0.000055 -0.000241 0.003054 19 O 0.007199 -0.008234 -0.000345 0.000006 -0.000005 0.000129 7 8 9 10 11 12 1 C 0.004411 0.000970 0.003854 -0.044843 -0.028815 0.002296 2 C -0.051620 0.003563 0.001062 0.005208 0.296717 -0.038549 3 C 0.359746 -0.039363 0.004313 0.000741 -0.066099 -0.002086 4 C -0.042318 0.358007 -0.041421 0.004552 0.005276 -0.000019 5 C 0.004678 -0.041498 0.356959 -0.042759 -0.000013 0.000009 6 C 0.000696 0.004424 -0.039349 0.354343 0.009442 -0.000092 7 H 0.602313 -0.005374 -0.000192 0.000020 -0.006417 0.003780 8 H -0.005374 0.589268 -0.005139 -0.000189 -0.000149 -0.000002 9 H -0.000192 -0.005139 0.590722 -0.005393 0.000008 0.000000 10 H 0.000020 -0.000189 -0.005393 0.602913 -0.000162 0.000003 11 C -0.006417 -0.000149 0.000008 -0.000162 5.036156 0.370447 12 H 0.003780 -0.000002 0.000000 0.000003 0.370447 0.555061 13 H 0.001079 0.000003 0.000000 0.000002 0.358189 -0.038789 14 C -0.000154 0.000010 -0.000219 -0.009331 -0.047244 -0.000198 15 H 0.000002 0.000000 0.000000 0.000521 0.000908 0.000090 16 H 0.000003 0.000000 -0.000009 0.004988 -0.000047 0.000004 17 O 0.000060 0.000000 0.000000 0.000002 0.172926 -0.031439 18 S 0.000000 0.000000 0.000002 0.000174 0.019511 0.005153 19 O -0.000003 0.000000 0.000000 -0.000004 0.009022 0.000149 13 14 15 16 17 18 1 C -0.004226 0.255573 -0.023290 -0.029352 -0.025914 0.004223 2 C -0.038312 -0.038620 -0.002561 0.003534 -0.010074 -0.023364 3 C 0.000229 0.013113 -0.000217 -0.000044 0.002887 -0.001097 4 C -0.000238 -0.000317 0.000051 -0.000003 -0.000068 0.000055 5 C 0.000060 0.007347 -0.000145 0.000110 0.000005 -0.000241 6 C -0.000262 -0.071283 -0.003340 -0.004698 0.000009 0.003054 7 H 0.001079 -0.000154 0.000002 0.000003 0.000060 0.000000 8 H 0.000003 0.000010 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000219 0.000000 -0.000009 0.000000 0.000002 10 H 0.000002 -0.009331 0.000521 0.004988 0.000002 0.000174 11 C 0.358189 -0.047244 0.000908 -0.000047 0.172926 0.019511 12 H -0.038789 -0.000198 0.000090 0.000004 -0.031439 0.005153 13 H 0.565307 0.000430 -0.000079 0.000103 -0.036038 -0.009337 14 C 0.000430 5.793051 0.317296 0.344466 0.007827 0.055451 15 H -0.000079 0.317296 0.544512 -0.027019 0.000428 -0.005003 16 H 0.000103 0.344466 -0.027019 0.537362 0.002598 -0.023219 17 O -0.036038 0.007827 0.000428 0.002598 8.495134 0.016911 18 S -0.009337 0.055451 -0.005003 -0.023219 0.016911 14.689729 19 O 0.011654 -0.052710 0.001913 0.000533 -0.035050 0.333021 19 1 C 0.007199 2 C -0.008234 3 C -0.000345 4 C 0.000006 5 C -0.000005 6 C 0.000129 7 H -0.000003 8 H 0.000000 9 H 0.000000 10 H -0.000004 11 C 0.009022 12 H 0.000149 13 H 0.011654 14 C -0.052710 15 H 0.001913 16 H 0.000533 17 O -0.035050 18 S 0.333021 19 O 8.321013 Mulliken charges: 1 1 C 0.137453 2 C 0.107793 3 C -0.176673 4 C -0.127564 5 C -0.126132 6 C -0.177011 7 H 0.129290 8 H 0.135468 9 H 0.134802 10 H 0.129211 11 C -0.129655 12 H 0.174182 13 H 0.190225 14 C -0.574488 15 H 0.195932 16 H 0.190687 17 O -0.560206 18 S 0.934975 19 O -0.588288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137453 2 C 0.107793 3 C -0.047383 4 C 0.007904 5 C 0.008670 6 C -0.047800 11 C 0.234751 14 C -0.187869 17 O -0.560206 18 S 0.934975 19 O -0.588288 APT charges: 1 1 C -0.001103 2 C -0.033546 3 C -0.022529 4 C -0.010138 5 C -0.027745 6 C -0.022468 7 H 0.016996 8 H 0.017136 9 H 0.015628 10 H 0.017743 11 C 0.452631 12 H -0.021295 13 H -0.031852 14 C -0.029730 15 H -0.032787 16 H -0.004564 17 O -0.761238 18 S 1.114481 19 O -0.635620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001103 2 C -0.033546 3 C -0.005533 4 C 0.006998 5 C -0.012118 6 C -0.004725 11 C 0.399484 14 C -0.067081 17 O -0.761238 18 S 1.114481 19 O -0.635620 Electronic spatial extent (au): = 1843.4722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4915 Y= -0.6182 Z= -1.7938 Tot= 3.1317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1780 YY= -60.9770 ZZ= -76.3038 XY= 2.3083 XZ= 4.6644 YZ= 2.5930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0251 YY= 8.1760 ZZ= -7.1509 XY= 2.3083 XZ= 4.6644 YZ= 2.5930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8516 YYY= 2.7004 ZZZ= -5.7115 XYY= -2.4220 XXY= -4.1922 XXZ= -1.7568 XZZ= -3.0917 YZZ= 0.7813 YYZ= 0.9448 XYZ= -3.2113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.2315 YYYY= -519.9113 ZZZZ= -203.2465 XXXY= 0.8620 XXXZ= 28.9379 YYYX= 2.0623 YYYZ= -4.8044 ZZZX= 7.0878 ZZZY= 1.4957 XXYY= -349.9352 XXZZ= -345.9291 YYZZ= -128.4596 XXYZ= 8.2718 YYXZ= -2.6544 ZZXY= 1.0341 N-N= 7.060369056427D+02 E-N=-3.428843552489D+03 KE= 8.525900327298D+02 Exact polarizability: 125.518 0.421 107.809 4.181 3.389 59.998 Approx polarizability: 183.343 -1.333 184.636 7.926 4.126 109.502 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0018 0.0032 0.0032 1.3200 4.3684 8.0177 Low frequencies --- 55.5114 126.9619 194.8591 Diagonal vibrational polarizability: 25.8696366 11.6856724 16.0451138 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 -- 55.5065 126.9619 194.8589 Red. masses -- 4.9116 4.6854 3.8292 Frc consts -- 0.0089 0.0445 0.0857 IR Inten -- 2.2221 2.1493 8.0585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.12 0.00 -0.03 -0.04 -0.05 -0.03 0.08 2 6 -0.03 0.01 -0.10 -0.04 -0.04 0.09 -0.06 -0.02 0.08 3 6 -0.06 -0.01 0.05 -0.08 -0.03 0.24 -0.06 0.00 -0.05 4 6 -0.08 -0.03 0.16 -0.05 0.00 0.13 -0.04 0.01 -0.10 5 6 -0.08 -0.02 0.14 0.03 0.03 -0.17 -0.05 0.01 0.02 6 6 -0.06 -0.01 0.00 0.05 0.01 -0.23 -0.05 -0.02 0.10 7 1 -0.05 -0.01 0.08 -0.13 -0.04 0.41 -0.06 0.01 -0.10 8 1 -0.10 -0.04 0.28 -0.07 0.01 0.25 -0.02 0.03 -0.22 9 1 -0.10 -0.04 0.24 0.06 0.05 -0.32 -0.04 0.02 0.02 10 1 -0.07 -0.01 0.00 0.10 0.02 -0.40 -0.05 -0.02 0.15 11 6 -0.01 0.04 -0.19 -0.04 -0.04 -0.04 -0.10 -0.07 0.22 12 1 -0.01 -0.08 -0.37 0.02 -0.08 -0.08 -0.11 0.14 0.54 13 1 0.09 0.24 -0.23 -0.15 0.01 -0.09 -0.24 -0.43 0.30 14 6 -0.03 0.04 -0.20 -0.01 -0.07 0.09 -0.02 -0.02 -0.06 15 1 -0.10 0.25 -0.22 -0.07 -0.22 0.12 0.06 0.05 -0.08 16 1 0.01 -0.05 -0.38 0.02 -0.01 0.23 -0.06 -0.05 -0.12 17 8 -0.09 0.00 0.00 0.04 -0.10 -0.14 0.04 -0.01 -0.09 18 16 0.04 -0.01 0.08 0.01 0.00 0.03 0.03 0.01 -0.05 19 8 0.31 -0.03 0.07 0.05 0.24 0.01 0.25 0.12 -0.07 4 5 6 A A A Frequencies -- 243.4819 287.4774 306.5156 Red. masses -- 3.3314 2.5083 5.1459 Frc consts -- 0.1164 0.1221 0.2849 IR Inten -- 5.6317 0.4540 2.4463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.20 -0.04 0.01 -0.02 -0.06 0.24 -0.02 2 6 -0.04 0.01 0.19 -0.03 0.01 -0.05 0.05 0.23 0.00 3 6 -0.02 -0.01 0.14 -0.03 0.00 -0.03 0.15 0.07 0.00 4 6 0.01 -0.01 -0.13 -0.05 0.00 0.05 0.04 -0.12 0.02 5 6 -0.01 -0.01 -0.15 -0.04 0.00 0.01 -0.12 -0.11 0.00 6 6 -0.06 0.00 0.12 -0.03 0.01 -0.05 -0.19 0.09 -0.05 7 1 0.01 -0.01 0.15 -0.03 0.00 -0.04 0.32 0.05 0.02 8 1 0.05 -0.01 -0.32 -0.06 -0.01 0.13 0.10 -0.26 0.06 9 1 0.02 -0.01 -0.36 -0.05 0.00 0.05 -0.21 -0.23 0.02 10 1 -0.09 0.00 0.12 -0.03 0.01 -0.06 -0.36 0.10 -0.08 11 6 0.02 0.08 -0.13 0.02 0.05 0.01 -0.07 0.08 0.02 12 1 0.14 -0.14 -0.42 0.03 0.06 0.02 -0.23 0.19 0.14 13 1 -0.02 0.45 -0.25 0.04 0.03 0.02 -0.23 -0.10 0.04 14 6 0.00 0.02 0.01 -0.03 -0.10 0.18 0.01 0.08 0.06 15 1 0.14 0.10 -0.02 0.03 -0.60 0.24 -0.01 0.02 0.07 16 1 -0.06 -0.01 -0.07 -0.07 0.13 0.64 0.21 0.09 0.10 17 8 0.00 0.01 -0.03 0.00 0.08 0.02 0.13 -0.16 -0.14 18 16 0.01 0.00 -0.03 0.03 0.05 -0.06 0.02 -0.10 0.03 19 8 0.07 -0.11 -0.03 0.12 -0.14 -0.04 -0.01 -0.06 0.04 7 8 9 A A A Frequencies -- 382.2363 432.6790 440.2215 Red. masses -- 8.3267 7.0721 2.8726 Frc consts -- 0.7168 0.7801 0.3280 IR Inten -- 10.9632 9.7930 3.1735 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.10 0.02 0.08 0.03 0.10 -0.01 -0.02 0.19 2 6 -0.03 0.11 -0.01 0.10 0.03 -0.09 -0.04 -0.02 0.17 3 6 0.06 -0.04 0.02 0.16 -0.03 0.05 0.03 0.01 -0.20 4 6 0.02 -0.16 -0.01 0.19 -0.04 0.10 -0.02 -0.02 0.09 5 6 0.04 -0.16 -0.02 0.20 -0.03 -0.06 0.00 -0.02 0.08 6 6 0.00 -0.02 0.01 0.13 0.02 0.06 0.05 0.00 -0.20 7 1 0.22 -0.06 0.08 0.21 -0.04 0.11 0.10 0.04 -0.55 8 1 0.03 -0.17 0.01 0.17 -0.03 0.19 -0.02 -0.01 0.12 9 1 0.02 -0.19 -0.02 0.19 -0.07 -0.18 0.01 -0.01 0.09 10 1 -0.16 -0.01 0.01 0.11 0.02 0.08 0.10 0.03 -0.55 11 6 -0.17 0.08 0.01 -0.12 -0.12 -0.05 -0.02 0.01 0.00 12 1 -0.26 0.00 -0.15 -0.22 0.07 0.21 0.08 -0.10 -0.13 13 1 -0.01 0.21 0.00 -0.18 -0.43 0.03 -0.09 0.19 -0.07 14 6 0.20 0.01 0.06 -0.05 0.13 0.06 0.00 0.04 0.02 15 1 0.25 -0.19 0.08 0.08 0.06 0.06 0.12 0.22 -0.02 16 1 0.24 0.09 0.22 -0.11 0.15 0.11 -0.07 -0.04 -0.16 17 8 -0.37 0.10 0.23 -0.22 0.02 -0.17 -0.02 -0.01 -0.01 18 16 0.09 -0.14 -0.09 -0.24 0.06 0.00 -0.01 0.00 -0.01 19 8 0.01 0.26 -0.14 0.16 -0.11 0.00 0.02 0.00 -0.01 10 11 12 A A A Frequencies -- 484.3774 506.5348 599.8804 Red. masses -- 5.8850 4.2747 5.8312 Frc consts -- 0.8135 0.6462 1.2363 IR Inten -- 7.8422 2.0611 7.0652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.12 -0.08 -0.02 0.20 -0.14 -0.02 0.01 2 6 0.08 0.00 0.14 0.09 0.01 -0.20 -0.14 0.04 -0.05 3 6 0.14 0.03 0.04 0.02 0.06 -0.07 0.00 -0.22 -0.08 4 6 0.18 0.08 -0.07 -0.05 0.03 0.21 0.14 -0.04 0.10 5 6 -0.03 0.07 0.11 -0.06 0.07 -0.22 0.19 0.00 -0.05 6 6 -0.04 0.12 -0.04 -0.09 0.00 0.07 0.04 0.20 0.08 7 1 0.09 0.04 0.00 -0.04 0.07 -0.06 0.04 -0.21 -0.11 8 1 0.23 0.03 -0.19 -0.06 -0.05 0.47 0.03 0.14 0.19 9 1 -0.12 -0.04 0.22 -0.03 0.08 -0.49 0.11 -0.14 -0.18 10 1 0.04 0.12 -0.04 -0.05 0.00 0.06 0.06 0.19 0.08 11 6 0.12 -0.02 0.03 0.12 -0.05 -0.01 -0.07 0.27 0.04 12 1 0.07 -0.24 -0.32 -0.03 0.02 0.05 -0.05 0.32 0.10 13 1 0.18 0.34 -0.07 0.28 -0.17 0.07 -0.11 0.19 0.06 14 6 -0.14 -0.13 -0.07 -0.04 -0.01 0.02 -0.04 -0.28 -0.11 15 1 -0.13 -0.35 -0.04 0.11 0.22 -0.03 -0.07 -0.12 -0.13 16 1 -0.01 -0.05 0.13 -0.07 -0.11 -0.21 -0.01 -0.33 -0.20 17 8 0.04 -0.12 0.20 0.05 -0.04 0.13 0.07 0.12 -0.07 18 16 -0.18 -0.06 -0.05 -0.01 -0.05 -0.03 -0.01 -0.05 0.04 19 8 0.12 0.11 -0.10 0.03 0.06 -0.06 -0.04 0.02 0.04 13 14 15 A A A Frequencies -- 650.5569 663.7154 699.7629 Red. masses -- 8.6624 6.4415 4.5230 Frc consts -- 2.1600 1.6719 1.3049 IR Inten -- 66.2780 34.0960 13.5337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.02 0.18 0.04 -0.01 0.00 0.03 0.03 2 6 0.12 -0.07 0.03 -0.02 0.11 0.00 -0.08 -0.01 -0.12 3 6 0.07 0.10 0.08 -0.10 0.13 -0.04 -0.13 -0.16 0.01 4 6 0.05 0.09 -0.04 -0.26 -0.07 -0.02 -0.05 -0.02 -0.10 5 6 -0.17 0.08 0.05 0.04 -0.10 -0.04 0.14 -0.04 0.06 6 6 -0.07 -0.07 -0.07 0.09 -0.17 0.02 0.09 0.06 -0.06 7 1 -0.04 0.11 0.01 0.04 0.11 0.02 -0.18 -0.18 0.30 8 1 0.15 -0.07 -0.17 -0.27 -0.08 0.06 -0.19 0.18 0.10 9 1 -0.16 0.08 0.04 0.19 0.13 0.03 0.11 -0.03 0.33 10 1 0.06 -0.08 -0.15 -0.05 -0.17 0.07 0.01 0.05 0.10 11 6 0.17 -0.01 -0.03 0.04 0.15 0.04 0.04 0.07 0.02 12 1 0.48 0.12 0.25 0.06 0.09 -0.05 0.04 0.03 -0.04 13 1 0.22 -0.17 0.04 0.08 0.28 0.02 0.15 0.14 0.03 14 6 -0.04 0.00 0.05 0.24 -0.11 -0.05 -0.14 0.27 0.17 15 1 -0.11 0.02 0.06 0.35 -0.15 -0.06 -0.16 0.43 0.15 16 1 -0.01 -0.03 0.01 0.42 -0.10 -0.01 -0.19 0.17 -0.04 17 8 -0.05 0.44 -0.22 0.17 0.04 0.01 0.13 0.00 0.04 18 16 -0.04 -0.27 0.06 -0.23 -0.03 0.03 -0.03 -0.11 -0.03 19 8 0.00 0.05 0.03 0.08 0.02 0.00 0.06 0.02 -0.07 16 17 18 A A A Frequencies -- 722.1512 757.8310 767.8251 Red. masses -- 3.5401 2.0033 1.7853 Frc consts -- 1.0877 0.6779 0.6201 IR Inten -- 3.4746 14.7608 23.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.22 -0.01 0.08 -0.04 0.02 -0.04 -0.03 2 6 0.02 0.04 -0.21 -0.04 -0.04 0.00 0.02 0.05 -0.04 3 6 -0.02 -0.01 0.15 -0.06 -0.11 0.01 0.01 0.07 0.06 4 6 0.02 0.00 -0.15 -0.04 -0.03 0.05 -0.02 0.00 0.05 5 6 -0.05 -0.01 0.16 0.01 -0.01 0.04 0.03 -0.02 0.07 6 6 0.00 0.05 -0.14 -0.04 0.13 0.05 0.04 -0.11 0.04 7 1 -0.02 -0.03 0.30 -0.03 -0.07 -0.39 0.12 0.10 -0.29 8 1 0.05 0.00 -0.29 -0.01 0.11 -0.45 0.08 0.01 -0.50 9 1 -0.05 -0.04 0.09 0.04 -0.05 -0.48 0.19 0.11 -0.49 10 1 0.04 0.07 -0.48 -0.06 0.16 -0.31 0.15 -0.08 -0.33 11 6 0.02 0.01 -0.06 0.07 -0.11 -0.02 -0.04 0.09 0.00 12 1 -0.17 0.17 0.13 0.13 -0.08 0.04 -0.15 0.14 0.03 13 1 0.10 -0.26 0.05 0.13 -0.15 0.00 -0.03 0.02 0.02 14 6 0.08 -0.14 0.00 0.10 0.07 -0.02 -0.13 0.01 0.00 15 1 0.27 0.13 -0.06 0.11 -0.13 0.01 -0.23 -0.02 0.02 16 1 0.05 -0.24 -0.21 0.21 0.14 0.15 -0.20 0.03 0.03 17 8 -0.01 -0.02 0.03 0.01 0.02 0.01 0.02 -0.02 0.02 18 16 -0.01 0.05 0.00 -0.02 0.00 0.01 0.02 -0.02 -0.01 19 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 872.8639 876.2092 912.6559 Red. masses -- 2.8973 1.5135 1.8877 Frc consts -- 1.3006 0.6846 0.9264 IR Inten -- 7.5110 0.9320 1.4715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.07 -0.01 0.02 0.01 0.01 0.02 -0.10 2 6 0.02 0.06 0.04 0.01 0.03 0.01 0.01 0.01 0.04 3 6 -0.01 0.13 -0.04 -0.02 0.04 0.09 0.01 0.06 -0.06 4 6 -0.12 -0.06 -0.09 -0.06 -0.03 0.04 -0.05 -0.04 0.00 5 6 0.15 -0.10 0.02 0.06 -0.04 -0.05 0.02 -0.04 0.05 6 6 0.04 0.09 0.06 0.03 0.05 -0.08 -0.01 0.07 0.03 7 1 0.09 0.09 0.33 0.15 0.09 -0.55 0.01 0.02 0.36 8 1 -0.22 -0.03 0.34 -0.02 0.01 -0.31 -0.04 -0.04 -0.04 9 1 0.19 -0.03 0.05 0.01 -0.05 0.36 0.08 -0.02 -0.36 10 1 -0.04 0.12 -0.35 -0.14 0.01 0.54 -0.05 0.08 -0.07 11 6 0.06 -0.12 -0.04 0.03 -0.04 -0.03 0.03 -0.05 0.02 12 1 0.09 -0.07 0.04 0.00 0.03 0.07 0.11 -0.12 -0.05 13 1 0.09 -0.17 -0.02 0.06 -0.14 0.01 0.00 0.05 -0.02 14 6 -0.13 -0.03 -0.14 -0.04 -0.06 0.02 -0.01 -0.10 0.16 15 1 -0.14 -0.40 -0.09 -0.06 0.11 0.00 -0.18 0.51 0.09 16 1 -0.22 0.15 0.22 -0.05 -0.13 -0.12 0.10 -0.38 -0.40 17 8 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.04 0.02 -0.02 18 16 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 19 8 -0.03 0.01 0.03 0.00 0.00 -0.01 0.01 -0.02 -0.03 22 23 24 A A A Frequencies -- 949.7778 987.7961 1010.6981 Red. masses -- 1.3960 1.2689 5.2739 Frc consts -- 0.7419 0.7295 3.1741 IR Inten -- 0.8199 0.1391 76.8313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.00 0.00 0.00 -0.02 -0.02 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.07 -0.02 0.09 3 6 0.01 0.01 -0.08 -0.01 -0.01 0.05 -0.01 -0.08 -0.04 4 6 -0.01 0.00 0.07 0.02 0.01 -0.09 -0.12 -0.03 -0.02 5 6 0.00 -0.01 0.06 -0.02 -0.01 0.09 -0.01 0.04 0.01 6 6 0.02 0.01 -0.11 0.01 0.00 -0.05 0.02 0.02 0.00 7 1 -0.08 -0.03 0.49 0.06 0.03 -0.35 0.02 -0.10 0.12 8 1 0.07 0.03 -0.42 -0.09 -0.04 0.59 -0.17 0.06 -0.01 9 1 0.06 0.02 -0.33 0.10 0.04 -0.58 0.09 0.19 -0.04 10 1 -0.10 -0.04 0.59 -0.06 -0.03 0.36 0.08 0.01 0.10 11 6 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.36 0.27 0.05 12 1 0.03 -0.06 -0.05 -0.01 0.01 0.01 0.05 0.50 0.33 13 1 -0.02 0.07 -0.01 0.00 -0.02 0.00 0.15 -0.32 0.16 14 6 -0.01 0.02 -0.05 0.00 0.00 -0.01 0.00 0.03 -0.02 15 1 0.09 -0.15 -0.04 0.01 -0.01 0.00 0.01 -0.06 -0.01 16 1 -0.07 0.09 0.10 0.00 0.00 0.00 0.06 0.06 0.05 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.24 -0.19 -0.09 18 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 25 26 27 A A A Frequencies -- 1029.3997 1075.5421 1136.4195 Red. masses -- 2.2520 2.3620 2.0818 Frc consts -- 1.4060 1.6099 1.5840 IR Inten -- 26.3629 1.5775 8.1014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 -0.05 0.02 -0.01 0.02 0.12 0.03 2 6 0.04 -0.01 -0.15 -0.03 -0.02 0.00 -0.01 0.11 0.00 3 6 0.00 0.03 0.06 -0.08 0.10 -0.01 0.04 -0.15 -0.01 4 6 -0.02 -0.01 -0.01 0.14 0.13 0.03 -0.01 0.06 0.01 5 6 0.02 -0.02 0.00 0.13 -0.15 0.01 0.01 0.06 0.01 6 6 0.00 0.04 0.01 -0.09 -0.10 -0.02 -0.04 -0.15 -0.02 7 1 0.05 0.05 -0.22 -0.52 0.14 -0.06 0.34 -0.18 0.04 8 1 -0.01 -0.04 0.00 0.03 0.38 0.04 -0.21 0.46 -0.01 9 1 0.00 -0.03 0.03 0.03 -0.33 -0.02 0.28 0.46 0.08 10 1 0.00 0.04 -0.05 -0.52 -0.08 -0.10 -0.30 -0.13 -0.05 11 6 0.03 -0.01 0.24 0.06 0.03 0.01 0.02 -0.07 0.02 12 1 0.28 -0.46 -0.36 0.06 0.05 0.04 0.08 -0.13 -0.05 13 1 -0.03 0.63 0.01 0.05 -0.04 0.03 0.01 0.03 -0.02 14 6 0.00 0.00 -0.02 0.02 0.00 0.01 -0.05 -0.05 -0.01 15 1 0.08 -0.04 -0.02 0.03 0.01 0.01 -0.15 0.00 0.00 16 1 -0.06 0.03 0.03 0.15 -0.01 -0.01 0.15 -0.09 -0.05 17 8 -0.06 -0.03 -0.10 -0.03 -0.02 -0.01 -0.01 0.01 -0.01 18 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 19 8 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.02 28 29 30 A A A Frequencies -- 1147.0491 1191.4569 1197.3720 Red. masses -- 4.4874 1.3948 1.1039 Frc consts -- 3.4786 1.1666 0.9325 IR Inten -- 99.8250 25.3676 0.2659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.07 -0.09 -0.01 0.04 -0.01 -0.01 0.00 2 6 0.01 -0.02 -0.03 -0.01 -0.03 -0.01 -0.01 0.01 0.00 3 6 0.01 0.01 0.00 0.01 0.02 0.00 0.03 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.05 0.00 5 6 0.01 0.00 0.00 0.02 -0.01 0.00 -0.04 -0.04 -0.01 6 6 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.03 -0.01 0.00 7 1 0.02 0.00 0.01 -0.05 0.03 0.00 0.34 -0.02 0.06 8 1 0.00 -0.02 -0.01 0.07 -0.15 0.00 -0.26 0.53 0.00 9 1 0.04 0.05 0.03 0.07 0.07 0.02 -0.35 -0.50 -0.10 10 1 0.05 -0.02 0.06 0.22 -0.03 0.06 0.36 -0.04 0.06 11 6 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.13 -0.03 0.03 -0.05 -0.01 -0.03 0.00 0.00 0.00 13 1 0.02 0.10 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 14 6 0.02 0.02 -0.05 0.00 0.03 -0.01 0.00 0.00 0.00 15 1 -0.61 -0.14 0.05 -0.54 -0.04 0.07 -0.04 -0.01 0.01 16 1 0.59 0.06 0.11 0.76 -0.01 0.01 0.06 0.00 0.00 17 8 -0.02 -0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 18 16 0.02 0.03 0.19 0.00 0.00 -0.06 0.00 0.00 0.00 19 8 -0.02 -0.05 -0.38 0.01 0.01 0.09 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1211.4867 1229.3725 1271.1352 Red. masses -- 2.2478 2.0530 1.5393 Frc consts -- 1.9438 1.8281 1.4654 IR Inten -- 9.3351 1.5257 3.4405 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.10 0.07 0.12 -0.04 0.05 -0.02 -0.09 0.01 2 6 -0.09 0.11 -0.01 0.21 -0.07 0.02 -0.10 -0.01 -0.02 3 6 -0.09 -0.04 -0.02 0.00 -0.05 -0.01 0.01 0.05 0.01 4 6 0.08 0.00 0.01 -0.06 -0.01 -0.01 0.02 0.01 0.00 5 6 -0.09 0.01 -0.02 -0.01 0.01 0.00 0.02 0.02 0.00 6 6 0.07 -0.02 0.01 -0.05 0.08 -0.01 -0.03 0.02 -0.01 7 1 -0.36 -0.01 -0.05 -0.26 -0.04 -0.05 0.54 0.01 0.09 8 1 0.22 -0.29 0.01 -0.23 0.32 -0.01 0.04 -0.01 0.01 9 1 -0.31 -0.30 -0.07 -0.08 -0.09 -0.01 0.04 0.05 0.01 10 1 0.11 -0.01 0.04 -0.45 0.12 -0.05 -0.32 0.04 -0.04 11 6 0.06 -0.03 0.01 -0.07 0.04 0.00 0.01 0.01 -0.01 12 1 0.21 -0.05 0.03 -0.37 0.03 -0.11 0.24 0.02 0.08 13 1 0.10 -0.03 0.02 -0.08 0.07 -0.01 0.01 -0.03 0.00 14 6 -0.03 -0.06 -0.04 0.02 -0.02 -0.02 0.14 0.02 -0.01 15 1 -0.57 -0.02 0.02 -0.52 0.00 0.04 -0.53 0.10 0.07 16 1 -0.19 -0.02 0.01 -0.09 0.02 0.04 -0.40 0.11 0.11 17 8 -0.02 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.02 0.01 18 16 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.01 19 8 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 1287.4134 1324.3808 1353.6891 Red. masses -- 1.1438 1.7406 3.3609 Frc consts -- 1.1170 1.7988 3.6287 IR Inten -- 2.5323 1.7559 0.5067 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.10 -0.02 -0.02 -0.11 0.21 0.00 2 6 0.04 -0.03 -0.04 0.08 0.13 0.01 -0.02 -0.15 -0.02 3 6 0.01 0.00 0.01 -0.04 -0.01 -0.01 0.20 -0.03 0.03 4 6 -0.01 0.00 0.00 0.02 -0.07 0.00 -0.09 0.12 0.00 5 6 -0.01 0.00 0.00 0.04 0.01 0.01 -0.10 -0.16 -0.03 6 6 0.00 0.01 0.00 -0.08 -0.03 -0.02 0.14 -0.01 0.02 7 1 -0.02 0.00 -0.01 -0.39 0.01 -0.07 -0.47 0.02 -0.07 8 1 -0.02 0.03 -0.01 -0.10 0.18 0.00 -0.04 0.01 0.00 9 1 -0.02 -0.02 0.00 0.11 0.10 0.03 0.20 0.28 0.05 10 1 -0.09 0.02 -0.02 0.59 -0.09 0.10 0.15 0.00 0.03 11 6 -0.02 0.03 -0.03 0.04 -0.04 0.00 -0.07 0.04 -0.01 12 1 0.66 0.06 0.22 0.00 -0.04 -0.01 0.17 0.04 0.06 13 1 -0.65 -0.04 -0.18 -0.37 0.01 -0.13 0.16 -0.01 0.07 14 6 -0.04 0.00 0.00 0.11 -0.01 0.00 0.09 -0.04 0.00 15 1 0.07 -0.03 -0.01 -0.20 0.11 0.03 -0.25 0.18 0.01 16 1 0.12 -0.02 -0.02 -0.36 0.07 0.08 -0.50 0.04 0.08 17 8 0.00 -0.01 0.05 0.00 0.01 0.01 0.00 -0.02 0.00 18 16 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1405.7646 1473.7803 1497.5447 Red. masses -- 1.3911 1.1269 2.1958 Frc consts -- 1.6197 1.4421 2.9014 IR Inten -- 14.8340 0.9198 9.7842 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.02 0.00 -0.12 0.05 -0.02 2 6 0.05 0.02 0.02 0.02 -0.01 0.00 0.13 0.04 0.02 3 6 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.09 -0.01 4 6 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.11 0.10 -0.01 5 6 0.02 0.02 0.00 0.03 0.02 0.01 0.12 0.09 0.03 6 6 -0.07 0.01 -0.01 0.00 -0.02 0.00 0.03 -0.09 0.00 7 1 -0.10 0.02 -0.01 0.08 -0.02 0.01 0.11 -0.11 0.01 8 1 -0.09 0.17 0.00 0.04 -0.10 0.00 0.20 -0.54 -0.01 9 1 0.06 0.09 0.02 -0.06 -0.10 -0.02 -0.28 -0.51 -0.09 10 1 0.18 -0.01 0.03 -0.01 -0.02 0.00 -0.14 -0.09 -0.04 11 6 -0.13 0.03 -0.02 -0.01 0.01 0.00 -0.05 0.00 -0.01 12 1 0.59 -0.01 0.14 0.02 0.00 -0.01 0.17 -0.05 -0.01 13 1 0.67 -0.04 0.21 0.02 -0.01 0.01 0.11 -0.05 0.05 14 6 -0.01 0.00 0.00 -0.03 -0.07 -0.04 0.05 0.01 0.02 15 1 0.02 -0.02 0.00 0.09 0.68 -0.13 -0.04 -0.19 0.05 16 1 0.04 -0.01 -0.01 0.13 0.27 0.62 -0.15 -0.09 -0.20 17 8 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1506.2315 1544.6701 1640.9477 Red. masses -- 1.1015 2.3331 6.2049 Frc consts -- 1.4724 3.2799 9.8440 IR Inten -- 2.3166 16.8285 2.3469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.09 0.13 0.03 0.03 -0.30 -0.02 2 6 0.00 0.02 0.00 0.07 -0.14 0.00 0.08 0.30 0.04 3 6 0.02 -0.01 0.00 -0.15 0.00 -0.02 -0.01 -0.15 -0.02 4 6 -0.01 0.00 0.00 0.03 0.10 0.01 -0.07 0.33 0.02 5 6 0.00 0.01 0.00 0.03 -0.10 0.00 -0.12 -0.32 -0.04 6 6 0.02 0.00 0.00 -0.16 0.02 -0.02 0.02 0.15 0.01 7 1 -0.06 0.00 -0.01 0.54 -0.06 0.08 0.03 -0.17 -0.01 8 1 -0.01 -0.01 0.00 0.21 -0.21 0.02 0.27 -0.32 0.02 9 1 -0.03 -0.03 -0.01 0.22 0.14 0.05 0.30 0.28 0.07 10 1 -0.06 0.00 -0.01 0.54 -0.04 0.09 0.04 0.16 0.02 11 6 0.00 -0.08 -0.02 0.00 0.01 0.00 -0.02 -0.03 0.00 12 1 -0.08 0.37 0.58 -0.13 0.12 0.11 0.17 -0.10 -0.05 13 1 0.13 0.67 -0.20 -0.06 0.16 -0.06 0.10 -0.08 0.04 14 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.03 0.00 15 1 0.00 0.02 0.00 -0.06 -0.08 0.01 0.06 0.07 -0.02 16 1 0.02 0.01 0.01 -0.12 -0.06 -0.09 0.18 0.06 0.10 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1664.5197 3050.6902 3053.1336 Red. masses -- 5.7149 1.0643 1.0614 Frc consts -- 9.3290 5.8360 5.8293 IR Inten -- 0.1646 13.8042 17.1473 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.22 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.34 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.20 0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.20 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.46 0.01 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.03 -0.28 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.28 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 -0.06 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.03 0.00 0.00 0.02 -0.04 -0.05 0.00 -0.01 -0.01 12 1 -0.06 -0.01 -0.04 0.07 0.28 -0.21 0.02 0.06 -0.04 13 1 -0.03 -0.03 0.00 -0.23 0.25 0.84 -0.05 0.05 0.17 14 6 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.04 -0.05 15 1 -0.02 0.00 0.00 -0.02 -0.02 -0.18 0.10 0.10 0.85 16 1 0.07 0.01 0.01 0.00 -0.08 0.04 0.03 0.41 -0.22 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 3112.2843 3113.0853 3172.5379 Red. masses -- 1.1021 1.1004 1.0874 Frc consts -- 6.2894 6.2831 6.4487 IR Inten -- 7.9904 7.1009 11.7258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.06 0.89 0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.15 -0.06 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.09 0.01 10 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.22 0.02 11 6 0.00 -0.01 0.02 -0.02 -0.05 0.07 0.00 0.00 0.00 12 1 0.04 0.18 -0.12 0.16 0.74 -0.50 0.00 0.02 -0.02 13 1 0.02 -0.03 -0.08 0.09 -0.11 -0.31 0.00 0.00 0.00 14 6 0.00 -0.06 0.07 0.00 0.01 -0.02 0.00 0.00 0.00 15 1 -0.06 -0.07 -0.44 0.01 0.02 0.10 0.00 0.00 0.00 16 1 0.05 0.77 -0.38 -0.01 -0.19 0.09 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 3178.9001 3195.5484 3210.5128 Red. masses -- 1.0883 1.0912 1.0972 Frc consts -- 6.4796 6.5654 6.6635 IR Inten -- 3.2232 21.1276 24.1525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 -0.05 -0.03 -0.01 5 6 -0.02 0.02 0.00 0.04 -0.03 0.01 -0.05 0.04 -0.01 6 6 0.00 -0.08 -0.01 0.00 -0.03 0.00 0.00 0.02 0.00 7 1 -0.02 -0.29 -0.03 0.02 0.26 0.02 0.01 0.17 0.02 8 1 -0.02 -0.01 0.00 0.59 0.29 0.12 0.58 0.29 0.12 9 1 0.30 -0.21 0.03 -0.48 0.33 -0.05 0.57 -0.40 0.06 10 1 0.06 0.87 0.07 0.03 0.35 0.03 -0.02 -0.21 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 834.787272461.592922907.87295 X 0.99998 -0.00088 0.00661 Y 0.00070 0.99960 0.02812 Z -0.00663 -0.02812 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10376 0.03519 0.02979 Rotational constants (GHZ): 2.16192 0.73316 0.62064 Zero-point vibrational energy 384045.8 (Joules/Mol) 91.78915 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.86 182.67 280.36 350.32 413.62 (Kelvin) 441.01 549.95 622.53 633.38 696.91 728.79 863.09 936.01 954.94 1006.80 1039.01 1090.35 1104.73 1255.85 1260.67 1313.11 1366.52 1421.22 1454.17 1481.07 1547.46 1635.05 1650.35 1714.24 1722.75 1743.06 1768.79 1828.88 1852.30 1905.49 1947.65 2022.58 2120.44 2154.63 2167.13 2222.43 2360.95 2394.87 4389.26 4392.77 4477.88 4479.03 4564.57 4573.72 4597.68 4619.21 Zero-point correction= 0.146275 (Hartree/Particle) Thermal correction to Energy= 0.155213 Thermal correction to Enthalpy= 0.156157 Thermal correction to Gibbs Free Energy= 0.111734 Sum of electronic and zero-point Energies= -858.103010 Sum of electronic and thermal Energies= -858.094073 Sum of electronic and thermal Enthalpies= -858.093128 Sum of electronic and thermal Free Energies= -858.137551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.397 35.308 93.495 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.170 Vibrational 95.620 29.346 22.061 Vibration 1 0.596 1.975 4.611 Vibration 2 0.611 1.926 2.992 Vibration 3 0.636 1.847 2.181 Vibration 4 0.659 1.774 1.777 Vibration 5 0.685 1.697 1.489 Vibration 6 0.697 1.661 1.381 Vibration 7 0.752 1.508 1.030 Vibration 8 0.794 1.399 0.850 Vibration 9 0.800 1.382 0.826 Vibration 10 0.840 1.285 0.698 Vibration 11 0.862 1.236 0.642 Vibration 12 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.403655D-51 -51.393990 -118.339035 Total V=0 0.772399D+16 15.887842 36.583108 Vib (Bot) 0.538847D-65 -65.268534 -150.286354 Vib (Bot) 1 0.372221D+01 0.570801 1.314317 Vib (Bot) 2 0.160693D+01 0.205997 0.474326 Vib (Bot) 3 0.102527D+01 0.010838 0.024955 Vib (Bot) 4 0.804035D+00 -0.094725 -0.218113 Vib (Bot) 5 0.666124D+00 -0.176445 -0.406280 Vib (Bot) 6 0.618153D+00 -0.208904 -0.481019 Vib (Bot) 7 0.472280D+00 -0.325801 -0.750184 Vib (Bot) 8 0.401855D+00 -0.395931 -0.911665 Vib (Bot) 9 0.392622D+00 -0.406025 -0.934908 Vib (Bot) 10 0.343983D+00 -0.463463 -1.067163 Vib (Bot) 11 0.322579D+00 -0.491364 -1.131407 Vib (Bot) 12 0.248947D+00 -0.603894 -1.390517 Vib (V=0) 0.103109D+03 2.013298 4.635789 Vib (V=0) 1 0.425564D+01 0.628965 1.448246 Vib (V=0) 2 0.218292D+01 0.339038 0.780664 Vib (V=0) 3 0.164069D+01 0.215027 0.495117 Vib (V=0) 4 0.144682D+01 0.160415 0.369369 Vib (V=0) 5 0.133290D+01 0.124797 0.287356 Vib (V=0) 6 0.129506D+01 0.112288 0.258554 Vib (V=0) 7 0.118778D+01 0.074738 0.172090 Vib (V=0) 8 0.114147D+01 0.057465 0.132319 Vib (V=0) 9 0.113573D+01 0.055275 0.127275 Vib (V=0) 10 0.110690D+01 0.044107 0.101561 Vib (V=0) 11 0.109503D+01 0.039425 0.090779 Vib (V=0) 12 0.105855D+01 0.024710 0.056897 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.875045D+06 5.942030 13.682030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019408 0.000005085 0.000000913 2 6 0.000002265 -0.000000602 0.000006005 3 6 -0.000000939 0.000001757 0.000003055 4 6 0.000000166 0.000002504 -0.000003657 5 6 0.000002069 -0.000002871 0.000006116 6 6 -0.000006971 0.000000910 -0.000006027 7 1 0.000000525 0.000000155 0.000002952 8 1 0.000000735 0.000001526 0.000002391 9 1 0.000000376 -0.000000313 -0.000000260 10 1 -0.000000967 -0.000000254 -0.000001685 11 6 -0.000054017 0.000021774 -0.000025385 12 1 0.000007573 -0.000005739 0.000001828 13 1 0.000005118 -0.000002380 0.000003661 14 6 -0.000016317 -0.000013379 -0.000003400 15 1 0.000001927 0.000000058 -0.000001021 16 1 -0.000001723 0.000000602 0.000000697 17 8 0.000044615 -0.000048740 -0.000000710 18 16 -0.000002142 0.000040640 0.000019211 19 8 -0.000001701 -0.000000732 -0.000004686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054017 RMS 0.000014323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039559 RMS 0.000006030 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 --- 0.00155 0.00536 0.01525 0.01656 0.01714 Eigenvalues --- 0.01818 0.02024 0.02237 0.02477 0.02658 Eigenvalues --- 0.02800 0.03882 0.05127 0.05760 0.06574 Eigenvalues --- 0.06953 0.07745 0.10168 0.10727 0.11150 Eigenvalues --- 0.11532 0.11974 0.12503 0.12852 0.13724 Eigenvalues --- 0.16093 0.17293 0.18386 0.19063 0.19216 Eigenvalues --- 0.19445 0.21990 0.23276 0.27596 0.28349 Eigenvalues --- 0.29651 0.32324 0.33301 0.33475 0.34233 Eigenvalues --- 0.35183 0.35542 0.35818 0.36043 0.36251 Eigenvalues --- 0.39839 0.41765 0.46694 0.47428 0.51074 Eigenvalues --- 0.53958 Angle between quadratic step and forces= 49.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009177 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R2 2.64807 0.00001 0.00000 0.00002 0.00002 2.64809 R3 2.85768 -0.00001 0.00000 -0.00003 -0.00003 2.85765 R4 2.64513 0.00000 0.00000 0.00000 0.00000 2.64514 R5 2.86203 -0.00001 0.00000 -0.00006 -0.00006 2.86197 R6 2.63133 0.00000 0.00000 0.00000 0.00000 2.63133 R7 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R8 2.63824 0.00000 0.00000 0.00001 0.00001 2.63825 R9 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R10 2.63152 0.00000 0.00000 -0.00001 -0.00001 2.63151 R11 2.05301 0.00000 0.00000 0.00000 0.00000 2.05302 R12 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 R13 2.06713 -0.00001 0.00000 -0.00003 -0.00003 2.06710 R14 2.07435 0.00000 0.00000 -0.00002 -0.00002 2.07433 R15 2.72057 0.00004 0.00000 0.00021 0.00021 2.72078 R16 2.07450 0.00000 0.00000 0.00000 0.00000 2.07451 R17 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R18 3.48530 0.00001 0.00000 0.00009 0.00009 3.48540 R19 3.19829 -0.00004 0.00000 -0.00027 -0.00027 3.19803 R20 2.81849 0.00000 0.00000 0.00001 0.00001 2.81850 A1 2.07999 0.00000 0.00000 -0.00003 -0.00003 2.07995 A2 2.12657 0.00001 0.00000 0.00005 0.00005 2.12661 A3 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 A4 2.08265 0.00000 0.00000 0.00002 0.00002 2.08267 A5 2.13048 0.00000 0.00000 0.00000 0.00000 2.13047 A6 2.06842 0.00000 0.00000 -0.00002 -0.00002 2.06840 A7 2.11405 0.00000 0.00000 0.00000 0.00000 2.11405 A8 2.07992 0.00000 0.00000 -0.00001 -0.00001 2.07992 A9 2.08921 0.00000 0.00000 0.00001 0.00001 2.08922 A10 2.08763 0.00000 0.00000 -0.00001 -0.00001 2.08762 A11 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A12 2.10090 0.00000 0.00000 0.00001 0.00001 2.10091 A13 2.08767 0.00000 0.00000 0.00000 0.00000 2.08768 A14 2.10142 0.00000 0.00000 0.00001 0.00001 2.10143 A15 2.09409 0.00000 0.00000 -0.00001 -0.00001 2.09408 A16 2.11433 0.00000 0.00000 0.00002 0.00002 2.11435 A17 2.07834 0.00000 0.00000 -0.00001 -0.00001 2.07833 A18 2.09052 0.00000 0.00000 -0.00001 -0.00001 2.09050 A19 1.93934 0.00001 0.00000 0.00010 0.00010 1.93944 A20 1.91666 0.00001 0.00000 0.00007 0.00007 1.91673 A21 1.99514 0.00000 0.00000 -0.00005 -0.00005 1.99509 A22 1.88740 0.00000 0.00000 0.00007 0.00007 1.88747 A23 1.82034 0.00000 0.00000 -0.00009 -0.00009 1.82026 A24 1.90022 0.00000 0.00000 -0.00011 -0.00011 1.90011 A25 1.95461 0.00000 0.00000 -0.00002 -0.00002 1.95459 A26 1.94631 0.00000 0.00000 0.00003 0.00003 1.94633 A27 1.98602 0.00000 0.00000 -0.00003 -0.00003 1.98599 A28 1.88542 0.00000 0.00000 0.00001 0.00001 1.88542 A29 1.82597 0.00000 0.00000 -0.00003 -0.00003 1.82594 A30 1.85770 0.00000 0.00000 0.00004 0.00004 1.85774 A31 1.98629 0.00000 0.00000 0.00005 0.00005 1.98634 A32 1.62863 0.00000 0.00000 0.00005 0.00005 1.62868 A33 1.86793 0.00000 0.00000 -0.00003 -0.00003 1.86789 A34 1.91957 0.00000 0.00000 0.00001 0.00001 1.91959 D1 0.00417 0.00000 0.00000 0.00005 0.00005 0.00422 D2 -3.07488 0.00000 0.00000 0.00014 0.00014 -3.07474 D3 -3.10948 0.00000 0.00000 0.00011 0.00011 -3.10937 D4 0.09465 0.00000 0.00000 0.00021 0.00021 0.09486 D5 -0.00941 0.00000 0.00000 -0.00004 -0.00004 -0.00946 D6 3.13307 0.00000 0.00000 -0.00001 -0.00001 3.13306 D7 3.10505 0.00000 0.00000 -0.00010 -0.00010 3.10495 D8 -0.03565 0.00000 0.00000 -0.00007 -0.00007 -0.03572 D9 1.61258 0.00000 0.00000 -0.00009 -0.00009 1.61249 D10 -2.55538 0.00000 0.00000 -0.00008 -0.00008 -2.55545 D11 -0.45379 0.00000 0.00000 -0.00003 -0.00003 -0.45381 D12 -1.50113 0.00000 0.00000 -0.00003 -0.00003 -1.50116 D13 0.61410 0.00000 0.00000 -0.00002 -0.00002 0.61409 D14 2.71569 0.00000 0.00000 0.00004 0.00004 2.71573 D15 0.00421 0.00000 0.00000 -0.00004 -0.00004 0.00417 D16 -3.13694 0.00000 0.00000 -0.00002 -0.00002 -3.13696 D17 3.08550 0.00000 0.00000 -0.00013 -0.00013 3.08536 D18 -0.05565 0.00000 0.00000 -0.00012 -0.00012 -0.05577 D19 -2.39994 0.00000 0.00000 -0.00008 -0.00008 -2.40002 D20 1.79586 0.00000 0.00000 -0.00027 -0.00027 1.79559 D21 -0.34553 0.00000 0.00000 -0.00015 -0.00015 -0.34567 D22 0.80371 0.00001 0.00000 0.00002 0.00002 0.80372 D23 -1.28368 0.00000 0.00000 -0.00018 -0.00018 -1.28386 D24 2.85812 0.00000 0.00000 -0.00005 -0.00005 2.85806 D25 -0.00748 0.00000 0.00000 0.00003 0.00003 -0.00745 D26 3.13488 0.00000 0.00000 0.00000 0.00000 3.13487 D27 3.13367 0.00000 0.00000 0.00001 0.00001 3.13367 D28 -0.00716 0.00000 0.00000 -0.00002 -0.00002 -0.00718 D29 0.00226 0.00000 0.00000 -0.00002 -0.00002 0.00224 D30 -3.13543 0.00000 0.00000 0.00002 0.00002 -3.13541 D31 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D32 0.00540 0.00000 0.00000 0.00005 0.00005 0.00544 D33 0.00620 0.00000 0.00000 0.00003 0.00003 0.00623 D34 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D35 -3.13928 0.00000 0.00000 -0.00001 -0.00001 -3.13929 D36 0.00141 0.00000 0.00000 -0.00004 -0.00004 0.00137 D37 1.02684 0.00000 0.00000 0.00005 0.00005 1.02689 D38 -3.13507 0.00000 0.00000 0.00008 0.00008 -3.13498 D39 -1.12345 0.00000 0.00000 0.00007 0.00007 -1.12338 D40 0.88888 0.00000 0.00000 -0.00007 -0.00007 0.88881 D41 -1.06711 0.00000 0.00000 -0.00010 -0.00010 -1.06721 D42 -1.24989 0.00000 0.00000 -0.00001 -0.00001 -1.24991 D43 3.07730 0.00000 0.00000 -0.00004 -0.00004 3.07726 D44 3.03960 0.00000 0.00000 -0.00003 -0.00003 3.03957 D45 1.08361 0.00000 0.00000 -0.00005 -0.00005 1.08355 D46 -1.20338 0.00000 0.00000 0.00007 0.00007 -1.20331 D47 0.70702 0.00000 0.00000 0.00005 0.00005 0.70708 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.400994D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4036 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4013 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5122 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3997 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5145 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3924 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0865 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3925 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0939 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0977 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4397 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0978 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0953 -DE/DX = 0.0 ! ! R18 R(14,18) 1.8443 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6925 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1745 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.8432 -DE/DX = 0.0 ! ! A3 A(6,1,14) 118.9633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3268 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.0674 -DE/DX = 0.0 ! ! A6 A(3,2,11) 118.5116 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1262 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.1708 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.7029 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.6127 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.0146 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.3727 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6149 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4024 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9824 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.1422 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.08 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.7777 -DE/DX = 0.0 ! ! A19 A(2,11,12) 111.1158 -DE/DX = 0.0 ! ! A20 A(2,11,13) 109.8166 -DE/DX = 0.0 ! ! A21 A(2,11,17) 114.3131 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.1401 -DE/DX = 0.0 ! ! A23 A(12,11,17) 104.2981 -DE/DX = 0.0 ! ! A24 A(13,11,17) 108.8744 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.9909 -DE/DX = 0.0 ! ! A26 A(1,14,16) 111.5151 -DE/DX = 0.0 ! ! A27 A(1,14,18) 113.7905 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.0264 -DE/DX = 0.0 ! ! A29 A(15,14,18) 104.6203 -DE/DX = 0.0 ! ! A30 A(16,14,18) 106.4385 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.8058 -DE/DX = 0.0 ! ! A32 A(14,18,17) 93.3137 -DE/DX = 0.0 ! ! A33 A(14,18,19) 107.0243 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.9835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2389 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -176.1779 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.16 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 5.4233 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.5394 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5119 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 177.906 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) -2.0427 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 92.394 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -146.4124 -DE/DX = 0.0 ! ! D11 D(2,1,14,18) -26.0001 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -86.0082 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 35.1855 -DE/DX = 0.0 ! ! D14 D(6,1,14,18) 155.5978 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.2415 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.7331 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 176.786 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -3.1887 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -137.5063 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 102.8951 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) -19.7971 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 46.0489 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -73.5497 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) 163.7581 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.4287 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.6153 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5458 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.4102 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.1297 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.6467 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.9145 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.3092 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.3553 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6963 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.8674 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.081 -DE/DX = 0.0 ! ! D37 D(2,11,17,18) 58.8338 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) -179.6261 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -64.3688 -DE/DX = 0.0 ! ! D40 D(1,14,18,17) 50.9291 -DE/DX = 0.0 ! ! D41 D(1,14,18,19) -61.1408 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -71.6136 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 176.3164 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 174.1562 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 62.0862 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -68.9484 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) 40.5094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d)|C8H8O2S1|OHC15|24- Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.5793251616,-0.6552895061,0.2 477543092|C,-0.6792713465,0.7388472252,0.1191315972|C,-1.927805966,1.3 155501743,-0.1413640936|C,-3.070627449,0.5304522882,-0.2697186271|C,-2 .9721543235,-0.8566540363,-0.1459290668|C,-1.7326535342,-1.438682941,0 .1071546782|H,-2.0016442307,2.396385469,-0.2449600548|H,-4.0317351964, 0.9976305692,-0.4657642618|H,-3.8545619428,-1.4818959633,-0.2494334464 |H,-1.6520595328,-2.5194964661,0.1991702465|C,0.5362796689,1.640618278 2,0.1741192411|H,0.3372875943,2.5341865355,0.7728697254|H,0.807353267, 1.9620457264,-0.839856173|C,0.7327746472,-1.334822034,0.5693671239|H,0 .8665024477,-1.480330248,1.6492114494|H,0.8078813741,-2.3135940459,0.0 836152876|O,1.688934063,1.0443882692,0.797442944|S,2.2166644048,-0.375 0275266,0.0416679354|O,2.1350132167,-0.224268768,-1.4399248142||Versio n=EM64W-G09RevD.01|State=1-A|HF=-858.2492851|RMSD=5.663e-009|RMSF=1.43 2e-005|ZeroPoint=0.1462753|Thermal=0.1552125|Dipole=-0.9824472,-0.2488 449,0.7006528|DipoleDeriv=0.1012832,-0.094493,0.0450428,-0.282901,-0.0 882865,0.0212239,0.1662881,-0.0056776,-0.016307,0.0179342,0.1315904,-0 .0199854,0.1305838,-0.0654921,0.0042158,-0.0865118,0.0021258,-0.053079 1,-0.105898,-0.0419444,0.0186281,-0.0532919,0.1429067,-0.0231569,0.000 5658,-0.0366298,-0.1045951,0.0728085,-0.0626033,0.0334429,-0.080564,-0 .009273,-0.0227703,0.0395471,-0.0110344,-0.0939488,0.0305633,0.0933628 ,0.0234122,0.093062,-0.0112176,0.0204399,0.003632,0.0111447,-0.102581, -0.1239859,-0.030183,0.0233953,0.071652,0.1486887,-0.02939,-0.000187,- 0.0281569,-0.0921063,0.0623267,-0.014281,-0.0074133,0.018186,-0.110140 5,0.0173364,-0.0086992,0.0102916,0.0988025,-0.0857288,0.0638365,-0.034 3745,0.0693967,0.0318536,0.0170249,-0.0353343,0.0151504,0.1052819,-0.0 684686,-0.0800505,-0.0194391,-0.0830544,0.0056006,-0.0060102,-0.023245 ,-0.0072042,0.1097507,0.0601835,0.0424538,-0.009794,0.0109719,-0.10465 46,0.0175681,-0.0062023,0.0207648,0.097701,0.6992096,-0.1717404,0.0385 435,-0.0638142,0.3476391,-0.0432289,0.2493283,-0.1357877,0.3110439,-0. 0311326,0.0743448,0.0223056,0.0116536,-0.0697235,-0.0715806,-0.0276662 ,-0.0581417,0.0369709,-0.0729379,-0.0430903,0.0319728,-0.0375337,0.026 1566,0.0092246,-0.0313906,0.0855218,-0.0487734,-0.1793123,-0.1388974,0 .1077609,0.0097673,0.0515853,0.0257481,-0.005062,0.0694861,0.0385361,- 0.0763634,0.0241673,-0.0270643,0.0134569,0.0428258,0.0238735,-0.045044 2,0.0434841,-0.0648226,0.0006116,-0.0247679,0.0073138,0.0366787,-0.061 5988,-0.0306728,0.0189444,-0.052379,0.0472943,-0.8997008,0.3406548,0.0 58897,0.230852,-0.8920885,-0.1154121,-0.0733807,-0.0689587,-0.4919241, 1.116884,-0.0851955,-0.1987531,-0.0925369,1.0383495,0.0986204,-0.65269 08,0.1813281,1.1882081,-0.5182763,0.0168363,-0.0938911,-0.0025648,-0.4 231308,0.0869463,0.5171084,-0.0353276,-0.9654518|Polar=125.478257,-0.3 110567,107.8081615,4.5284151,-3.3438817,60.038804|PG=C01 [X(C8H8O2S1)] |NImag=0||0.61754612,0.02733839,0.65335293,0.08031627,-0.03736667,0.18 245321,-0.12594520,-0.02147346,-0.00898833,0.63910881,0.03958625,-0.30 458234,0.02782187,-0.01667787,0.65774692,-0.01344005,0.01885370,-0.069 52733,0.07501664,-0.05398328,0.18628577,0.02577080,0.08043390,-0.00184 127,-0.27732801,0.04145451,-0.04021371,0.66454169,0.03186885,-0.017307 61,0.00826082,0.10446593,-0.16098685,0.02635651,0.02064225,0.73094849, 0.00148001,0.01647365,0.00743498,-0.04472378,0.01412969,-0.07344600,0. 08637054,-0.04709084,0.14842787,-0.01300555,-0.02725149,0.00087279,-0. 05713003,0.01479118,-0.01082181,-0.27604446,-0.13651127,-0.02446230,0. 72018324,-0.02856366,-0.05717190,-0.00203248,-0.03454398,0.06487355,-0 .01079662,-0.07033216,-0.19812924,0.00134214,-0.01904853,0.68628208,0. 00108249,-0.00052618,-0.00699043,-0.00758211,-0.00207167,0.00521676,-0 .03057050,-0.01109692,-0.06230824,0.09980511,-0.04673368,0.14931742,-0 .05578168,-0.03482329,-0.00863344,-0.02180672,0.03214586,-0.00520299,0 .04027318,-0.02306344,0.00839765,-0.12840938,-0.01881304,-0.01030747,0 .71059326,0.01642764,0.06391274,-0.00132215,0.03363832,-0.04615720,0.0 0792989,-0.07181857,-0.03552134,-0.01007950,0.04693629,-0.33843196,0.0 2962492,0.03963932,0.69635425,-0.01264208,-0.01063080,0.00542337,-0.00 480460,0.00840035,-0.00802899,0.01093376,-0.00050126,0.00980532,-0.015 17019,0.01844741,-0.06369921,0.09569363,-0.03623425,0.14730444,-0.2497 8825,-0.05938249,-0.02570886,0.04214929,-0.07075501,0.00965718,-0.0661 9619,-0.00517102,-0.01092610,0.02590104,0.08158546,-0.00303272,-0.3013 2916,0.04714608,-0.04449606,0.66344367,-0.12604304,-0.18697594,-0.0133 1034,-0.02291667,-0.03627677,0.00052700,-0.00522023,-0.00278602,-0.001 47376,0.03216643,-0.01797488,0.00734111,0.11401613,-0.16663920,0.02762 103,-0.01421752,0.72909877,-0.02187664,-0.00361578,-0.06689112,0.00640 727,-0.00733226,0.00912767,-0.00849385,-0.00113157,-0.00967099,0.00009 712,0.01502407,0.00656052,-0.04976552,0.01651810,-0.06870465,0.0931912 9,-0.04579897,0.15004555,-0.00468307,0.00100106,-0.00203786,0.00236244 ,0.02875075,-0.00258750,-0.06174092,0.01908355,-0.00607909,0.00646292, -0.02762455,0.00312545,-0.00413989,-0.00241106,-0.00168071,-0.00129650 ,-0.00005068,-0.00015274,0.06120616,0.00234529,0.00109888,0.00081472,0 .00012884,-0.01033338,0.00105447,0.01806605,-0.32915611,0.02752420,0.0 0376401,-0.01426036,0.00220228,-0.00377838,0.00026059,-0.00004402,-0.0 0007921,0.00072223,-0.00006521,-0.02008802,0.35136428,-0.00196746,0.00 034557,0.00608205,-0.00080713,0.00610644,0.00221993,-0.00533514,0.0276 3079,-0.03905307,0.00020823,-0.00341630,0.00290528,-0.00157738,0.00021 707,0.00669155,-0.00011409,-0.00012632,-0.00016306,0.00776993,-0.03072 949,0.02889041,0.00028023,-0.00080371,0.00016377,-0.00212017,-0.004338 16,-0.00104091,-0.01849759,0.01357185,-0.00449828,-0.27842121,0.105908 51,-0.04870082,0.00208540,-0.00103290,0.00004156,0.00178984,-0.0000282 6,-0.00085310,0.00088517,-0.00012868,0.00080038,0.29417556,-0.00080883 ,-0.00093355,-0.00013838,-0.00330817,-0.00179702,0.00032904,-0.0174284 1,0.01179072,-0.00357905,0.10608693,-0.11224547,0.02349235,0.02991469, -0.00804187,0.00582493,-0.00123499,-0.00571533,0.00076752,0.00051388,0 .00093806,-0.00031789,-0.11433944,0.11470030,0.00010812,-0.00007616,-0 .00046167,-0.00148379,0.00011947,0.00716563,-0.00201143,0.00136459,0.0 0168506,-0.04862429,0.02348344,-0.04535954,-0.00246815,0.00067609,0.00 189417,-0.00069374,0.00096424,0.00680785,0.00075480,-0.00042033,-0.003 78183,0.05361370,-0.02592238,0.03627525,-0.00265774,0.00360214,-0.0020 4125,-0.00004678,0.00092043,0.00003895,0.00152458,0.00090082,-0.001000 87,0.00589546,0.00313797,0.00038394,-0.24419219,-0.13090075,-0.0257720 6,-0.01839583,-0.01857520,-0.00210774,0.00019754,0.00026115,-0.0000382 8,0.00066025,-0.00033846,0.00078191,0.25713451,0.00264721,-0.00047943, 0.00110873,0.00095899,-0.00066098,0.00015905,0.00207933,-0.00535335,0. 00130919,-0.02782588,-0.01265970,-0.00361028,-0.13104708,-0.15302223,- 0.01360791,0.01251761,0.01165940,0.00146528,-0.00146318,-0.00082909,-0 .00015025,0.00040008,0.00107282,-0.00030006,0.14151398,0.15881176,-0.0 0154779,0.00157019,0.00693508,0.00003886,-0.00000994,-0.00046103,-0.00 114658,0.00104493,0.00660637,0.00279557,0.00175827,0.00256363,-0.02576 480,-0.01380821,-0.03830411,-0.00477890,-0.00386599,0.00152093,0.00005 325,0.00007658,0.00029807,0.00071043,-0.00041776,-0.00359560,0.0288889 2,0.01412617,0.02906146,0.00456523,-0.02600742,0.00216308,-0.00404043, -0.00230800,-0.00136925,-0.00123519,-0.00022437,-0.00018740,-0.0048562 0,0.00130863,-0.00213256,0.00274274,0.02987779,-0.00231935,-0.06069304 ,0.01963264,-0.00567225,0.00018737,0.00006051,0.00024292,0.00000536,0. 00157407,-0.00014804,0.00087735,-0.00034728,0.00086753,0.06127633,0.00 333653,-0.01516240,0.00181228,-0.00373993,0.00001158,-0.00022191,-0.00 020318,0.00072049,-0.00009373,0.00263590,0.00111802,0.00081997,-0.0013 9606,-0.00948705,0.00076639,0.01944630,-0.33148536,0.02454749,0.000026 52,-0.00011008,-0.00005600,-0.00014307,-0.00058495,0.00000782,0.000297 15,0.00088811,-0.00026165,-0.02122829,0.35317006,0.00050589,-0.0031873 0,0.00306402,-0.00177655,-0.00003213,0.00580365,-0.00007016,-0.0000852 3,-0.00019441,-0.00218902,0.00063293,0.00660687,0.00000300,0.00601122, 0.00218384,-0.00576054,0.02446810,-0.03844038,0.00021659,-0.00008178,- 0.00111756,-0.00004794,0.00032923,0.00026609,0.00081038,-0.00042075,-0 .00378709,0.00784571,-0.02721354,0.02843957,0.01131654,-0.00820213,0.0 0128412,-0.15060627,-0.05757705,0.00051750,-0.02915997,-0.01392974,-0. 00221989,-0.00006840,0.00352769,-0.00189082,0.00011489,-0.00056707,-0. 00000147,-0.00050897,0.00385679,-0.00125862,0.00017756,-0.00143293,0.0 0090684,-0.00002069,-0.00033521,0.00000846,0.00001627,0.00008635,0.000 18154,0.00069365,0.00134165,0.00030092,0.43756053,-0.02902571,-0.01815 018,-0.00118000,-0.04863117,-0.14122766,0.00222426,0.00313346,0.013150 34,-0.00065837,0.00667221,0.00025775,0.00068325,0.00051849,-0.00293110 ,0.00022710,0.00105976,-0.00431319,0.00131902,0.00163262,-0.00015450,0 .00059822,0.00118772,0.00077432,0.00019894,0.00003649,0.00009756,0.000 06389,-0.00122364,-0.00059527,-0.00007344,-0.00360642,0.56234822,0.003 72367,-0.00207303,0.00431360,-0.00260126,0.00078441,-0.07547478,-0.003 59611,-0.00243785,0.00295409,-0.00344812,-0.00056197,0.00545404,-0.000 28701,0.00197064,-0.00114537,0.00000540,0.00124382,0.00764428,0.000558 70,-0.00072663,-0.00252113,-0.00018414,-0.00018395,0.00018575,0.000100 07,-0.00005396,-0.00091633,0.00004153,0.00040265,0.00056433,-0.0475902 7,0.04626999,0.56057967,-0.00384225,-0.00015040,-0.00139520,0.00456957 ,-0.02294007,-0.01322491,0.00064200,-0.00139090,0.00067606,0.00038188, 0.00015921,-0.00004873,-0.00001155,-0.00034322,-0.00011217,0.00004646, -0.00091841,0.00106354,-0.00012592,0.00062705,0.00004012,-0.00002010,0 .00002057,-0.00003263,-0.00000022,0.00002479,0.00001322,-0.00031050,-0 .00023251,0.00009670,-0.05185055,0.03107218,0.02461651,0.06904504,-0.0 0266199,0.00021315,-0.00097452,-0.00056107,-0.01752515,-0.01037852,0.0 0232833,0.00077411,0.00112608,-0.00078346,-0.00051348,0.00094467,-0.00 005464,0.00045856,-0.00014977,0.00034423,-0.00052549,0.00074676,-0.000 29224,0.00051470,-0.00093283,-0.00002961,-0.00000151,-0.00004576,-0.00 001297,0.00002839,-0.00017130,-0.00018579,-0.00015754,0.00002312,0.035 13226,-0.22005112,-0.12315682,-0.04427386,0.24196304,-0.00018116,0.000 11962,-0.00051576,0.00077529,0.00336135,0.00297098,0.00014116,-0.00066 281,0.00095027,-0.00029137,-0.00006927,-0.00028996,-0.00021867,0.00029 113,-0.00002526,0.00042835,0.00010970,0.00001199,-0.00039310,0.0001970 4,-0.00009702,-0.00004040,-0.00003093,-0.00000040,-0.00000148,0.000023 08,-0.00000340,-0.00000922,0.00000853,-0.00000977,0.02995883,-0.127475 93,-0.13744235,-0.02575908,0.13037366,0.14167782,-0.00184929,0.0013625 8,0.00034911,-0.00791835,-0.01140293,0.02120966,0.00020576,-0.00121205 ,-0.00060499,0.00064074,0.00014232,-0.00060751,0.00004389,-0.00087092, 0.00025890,-0.00076286,-0.00034669,-0.00133846,-0.00028825,0.00053531, 0.00023851,-0.00007438,0.00004317,0.00006106,-0.00001700,0.00001885,0. 00009857,-0.00009610,-0.00017280,-0.00013765,-0.06629071,-0.02127158,0 .07378622,0.00006815,-0.00208236,0.00546845,0.08012599,-0.00161396,0.0 0020801,-0.00058571,-0.01100208,-0.00672333,0.01898272,0.00138803,-0.0 0006849,0.00029114,-0.00047606,-0.00097853,-0.00102578,-0.00037609,0.0 0049263,0.00005956,0.00062097,-0.00026698,-0.00091330,-0.00010415,0.00 022800,0.00043941,-0.00009005,-0.00002304,0.00000419,-0.00003646,0.000 00709,0.00011355,-0.00008210,-0.00014532,-0.00002961,-0.02020467,-0.07 006630,0.06053663,0.00660889,0.00931773,-0.02521236,0.01922570,0.07444 958,-0.00004637,-0.00043289,-0.00001205,0.00246486,-0.00059926,0.00468 983,-0.00113249,0.00031945,0.00039555,0.00085173,0.00060426,0.00030628 ,0.00005046,-0.00075251,0.00008176,-0.00033113,-0.00007193,-0.00040754 ,0.00029307,-0.00001493,-0.00035408,0.00002370,0.00004729,0.00004083,0 .00003173,-0.00001839,-0.00004989,-0.00003014,-0.00004798,-0.00001322, 0.06477203,0.06326848,-0.26615403,0.00592341,0.00432114,-0.01582382,-0 .06287317,-0.07423763,0.29143268,-0.16501747,0.03705205,-0.02280054,-0 .00105738,0.01071323,-0.00080105,0.00248096,-0.00094383,-0.00129939,-0 .00043860,0.00045555,0.00002130,-0.00003324,-0.00480137,-0.00052052,-0 .03475811,0.01251992,-0.01036966,0.00013460,-0.00036085,-0.00012167,-0 .00002824,0.00019137,0.00025884,-0.00081975,0.00056481,-0.00027665,0.0 0133837,0.00183274,0.00054613,0.,-0.00139871,0.00088922,0.00008034,0.0 0017272,-0.00026380,-0.00042686,0.00032338,-0.00034413,0.38461742,0.05 328213,-0.11234129,0.01131111,0.02970280,-0.01093387,0.00805303,-0.001 81725,-0.00469892,0.00109345,-0.00026850,-0.00124744,-0.00027439,-0.00 404764,-0.00124362,-0.00083798,-0.01011887,0.01107081,-0.00307842,0.00 122834,-0.00045146,0.00039763,0.00003155,0.00017825,0.00005698,-0.0010 7850,0.00049915,-0.00011735,-0.00141495,0.00072107,0.00010359,-0.00443 316,0.00408822,-0.00086374,-0.00007138,0.00024539,-0.00008337,0.000631 20,-0.00045652,0.00066421,-0.05112331,0.50540244,-0.02749203,0.0115820 5,-0.07725949,-0.00229083,0.00230922,0.00355468,-0.00068433,-0.0002655 5,0.00674941,-0.00029305,0.00056854,-0.00063910,0.00005752,-0.00024240 ,0.00626458,-0.00548900,0.00167939,0.00264963,0.00006765,-0.00007018,0 .00037278,0.00023596,-0.00013019,-0.00104940,0.00005111,-0.00001404,0. 00021841,0.00039059,-0.00042804,-0.00312290,-0.00163311,0.00131851,-0. 00683489,-0.00024240,-0.00030205,0.00009369,0.00088333,0.00044586,0.00 015304,0.04387265,0.05680629,0.53615360,-0.00596611,0.00695127,-0.0282 0278,-0.00062960,-0.00150106,-0.00019228,-0.00133476,0.00006020,0.0012 2987,-0.00008061,0.00068653,-0.00026087,0.00005054,0.00020752,0.001268 26,-0.00009674,0.00137139,0.00048488,-0.00011768,0.00012473,0.00003764 ,0.00002016,-0.00001126,-0.00018431,-0.00009847,-0.00003421,-0.0000458 0,-0.00003299,-0.00045424,-0.00054522,-0.00111021,0.00012103,-0.001295 53,0.00019048,0.00003125,0.00008191,0.00025263,0.00028710,0.00016766,- 0.04544965,0.00269362,-0.03053117,0.05491238,0.00339318,-0.00139244,0. 01430868,0.00161288,-0.00058858,0.00010196,-0.00074505,-0.00010586,-0. 00088604,0.00049753,0.00085807,0.00009711,0.00084076,-0.00097786,-0.00 014450,-0.00157190,0.00001271,0.00021511,0.00004602,-0.00005885,0.0000 4378,0.00000337,0.00001057,0.00003802,0.00004373,-0.00001910,-0.000035 33,-0.00008188,0.00007340,0.00006807,0.00031332,-0.00052510,0.00094467 ,-0.00003447,-0.00005314,-0.00001851,-0.00010600,-0.00009283,-0.000053 11,0.00633449,-0.05020581,0.03241769,-0.00603429,0.05136786,-0.0035723 8,0.00199734,-0.00177307,-0.00020510,-0.00120624,0.00003484,-0.0003254 7,0.00013986,-0.00003673,0.00012383,-0.00009917,-0.00002448,-0.0004028 0,0.00032090,0.00018961,0.00059895,0.00061170,0.00043791,-0.00004785,0 .00003948,0.00001967,-0.00000271,0.00000483,-0.00004071,-0.00004220,0. 00001030,0.00001298,-0.00003094,-0.00006192,-0.00035593,-0.00037275,0. 00027397,-0.00011673,0.00001954,-0.00000412,-0.00000182,0.00013620,-0. 00010871,0.00014633,-0.02895018,0.02941765,-0.30279864,0.03227419,-0.0 3399974,0.32491968,-0.00145728,0.02682669,0.01141060,-0.00502851,0.000 09363,-0.00031193,0.00068361,0.00103589,-0.00085368,-0.00025196,-0.000 01407,0.00013477,0.00013138,0.00009050,-0.00004194,0.00133824,0.001650 81,-0.00054276,-0.00035252,0.00017108,-0.00017798,-0.00000290,-0.00005 246,0.00001323,0.00000482,-0.00002921,0.00001575,-0.00034895,-0.000814 88,0.00011831,-0.00217971,0.00096604,-0.00034565,0.00018179,-0.0000361 8,0.00006570,0.00030590,-0.00005526,0.00024958,-0.04838526,0.01129011, 0.00667659,0.00051081,-0.00157838,-0.00079884,0.05378848,0.00260103,-0 .01347096,-0.00423659,0.00215179,0.00083306,-0.00033940,-0.00043296,-0 .00055363,0.00015610,-0.00006246,0.00039446,-0.00005893,0.00046794,-0. 00025801,0.00074537,-0.00281268,0.00092139,0.00007798,0.00018554,-0.00 011293,0.00008639,0.00005664,0.00003691,-0.00010193,0.00002815,0.00000 246,-0.00003055,0.00047384,0.00059388,-0.00058136,-0.00058871,0.001281 29,-0.00022166,-0.00003355,-0.00003077,-0.00003665,0.00007028,-0.00010 981,0.00002684,0.01637714,-0.26006307,-0.10943368,0.00019934,0.0055468 9,0.00200939,-0.01762627,0.27888171,-0.00206176,0.00975049,0.00418650, -0.00095146,0.00001057,-0.00007261,-0.00047405,0.00034922,-0.00021043, 0.00020635,0.00038427,0.00009954,0.00029471,-0.00005054,-0.00007897,-0 .00011282,-0.00013848,0.00044876,-0.00008392,0.00005972,-0.00012579,-0 .00000943,0.00000899,-0.00000791,0.00002629,-0.00002421,-0.00003046,0. 00025452,0.00002606,0.00012949,0.00059579,-0.00046444,0.00037441,-0.00 007295,0.00002349,0.00000477,-0.00002825,-0.00003174,-0.00001890,0.007 32268,-0.10850353,-0.10223544,0.00034977,-0.02963243,-0.01288668,-0.00 556540,0.11803625,0.10683341,0.00224134,0.00883344,-0.00096224,-0.0358 9732,0.02053992,-0.01894440,-0.00442209,-0.00931123,-0.00117894,-0.001 45213,0.00210761,0.00049813,0.00004815,0.00010269,0.00005317,0.0012546 2,-0.00145570,0.00023114,0.00089295,0.00010080,-0.00023910,-0.00093015 ,-0.00053136,0.00002215,0.00010754,-0.00026957,0.00005863,-0.00004345, -0.00046582,-0.00013426,-0.12766213,0.02355829,-0.05272261,-0.01634031 ,0.01314858,-0.00823534,-0.00517969,0.00791514,-0.01252953,0.00965967, -0.01888870,-0.00281997,0.00101702,0.00011626,-0.00025028,-0.00267970, -0.00303639,0.00106652,0.23064495,0.00853479,-0.00192688,0.00116586,-0 .00857482,0.01125858,-0.00734372,0.00040121,0.00013145,0.00017923,-0.0 0143171,-0.00033680,-0.00001124,0.00009525,0.00100366,-0.00026046,-0.0 0080262,0.00161742,0.00043427,-0.00099289,0.00045796,-0.00015004,0.000 04307,0.00008286,0.00010546,-0.00010049,0.00012892,-0.00015103,0.00050 169,0.00080162,0.00016609,0.02858211,-0.08467357,0.02010545,0.03118571 ,-0.01689669,0.01738483,0.01964277,-0.00894889,0.01204418,0.00595715,- 0.03164919,-0.01394698,-0.00045056,0.00022389,-0.00075033,-0.00703335, -0.00308187,0.00290164,-0.08566488,0.24012006,0.00162168,0.00139871,-0 .00063820,-0.00702158,0.00118148,0.00090317,-0.00106440,-0.00148624,0. 00041665,0.00050157,0.00147238,0.00016054,0.00059228,-0.00089100,0.000 28763,-0.00110433,-0.00006942,-0.00057084,0.00007654,0.00021585,-0.000 19728,-0.00009552,-0.00005265,-0.00007118,0.00000448,-0.00002070,-0.00 002141,0.00013834,-0.00000424,-0.00007856,-0.05328764,0.01209876,-0.10 593672,0.01064852,-0.00403261,0.00952087,-0.03426283,0.01775900,-0.011 83561,0.00080936,-0.00434293,0.00401515,-0.00105792,-0.00155570,0.0014 4455,-0.00014337,-0.00024427,0.00119898,0.08706624,0.01493243,0.180302 04,-0.03675085,-0.01978929,0.00837729,0.00143258,-0.00209439,0.0012765 4,-0.00057662,0.00026861,-0.00052017,0.00075150,0.00009002,0.00013565, -0.00050541,-0.00187183,-0.00098001,-0.00374404,0.00548731,0.00089716, 0.00026873,-0.00037439,0.00012642,0.00024861,0.00005324,0.00010151,-0. 00027276,0.00027170,-0.00026309,-0.00005897,-0.00003855,0.00041956,-0. 02049527,0.03899535,0.01116434,-0.00395691,0.00052934,-0.00266910,0.00 186436,-0.00121273,0.00180130,-0.11765687,0.00299486,-0.01023480,0.004 73816,0.00146877,-0.00064193,0.00306443,0.00098956,-0.00039803,-0.0631 2328,0.00690390,-0.01910540,0.30513339,-0.00385321,0.01069546,-0.00537 318,0.00030598,0.00414174,-0.00128749,-0.00216377,-0.00327349,0.000103 22,0.00036999,0.00016889,0.00028930,-0.00040854,-0.00002990,0.00033160 ,0.00348967,-0.00230542,0.00070524,0.00069718,-0.00021531,-0.00001106, -0.00030630,-0.00027660,-0.00015437,0.00032475,-0.00019030,0.00013719, -0.00047876,-0.00052392,-0.00008014,0.04178138,-0.04292370,-0.00633411 ,0.00213595,0.00126664,0.00327104,-0.00466098,0.00202120,-0.00414142,- 0.03876015,-0.05004180,0.00164436,0.00064151,-0.00251202,0.00033312,-0 .01664824,-0.01309029,0.00803647,0.04773220,-0.11523680,-0.00571238,-0 .04296437,0.27299715,-0.00256134,-0.00720766,0.00554466,-0.00274392,0. 00186052,-0.00208466,-0.00119823,-0.00100594,-0.00080472,-0.00040187,0 .00044959,0.00003466,-0.00046655,-0.00071559,-0.00040153,-0.00328508,0 .00158065,-0.00132387,0.00009465,0.00014377,0.00001582,-0.00029524,0.0 0002286,0.00009142,-0.00042885,0.00004024,-0.00001915,0.00012675,0.000 06358,0.00030788,0.01577471,-0.00223341,0.02021613,-0.00339156,0.00333 422,-0.00269257,-0.00429871,0.00594915,-0.00376643,0.00988836,0.010448 53,-0.05210337,0.02309506,0.01559386,-0.00874392,-0.01037317,-0.007718 18,0.00235816,0.00429522,-0.04143256,-0.06891136,0.03741140,-0.0422319 4,0.61710935,0.00502446,0.00448216,-0.00232528,-0.00006792,0.00059878, 0.00043431,0.00041321,-0.00014008,0.00040077,-0.00005827,-0.00016951,- 0.00005274,0.00012578,0.00055155,0.00029186,0.00164653,-0.00092902,0.0 0005894,-0.00003069,0.00005762,0.00000724,-0.00003515,-0.00000932,-0.0 0007741,0.00008241,-0.00006729,0.00010133,0.00002942,-0.00002743,-0.00 020186,0.00007343,-0.00379640,-0.00281495,0.00125259,-0.00071255,0.001 14304,-0.00060393,-0.00111560,0.00065742,0.01576006,-0.00859236,0.0294 7527,-0.00677537,-0.00451836,0.00249072,0.00067732,0.00099178,-0.00035 857,0.01186399,0.00320366,0.01568396,-0.07036080,0.01276569,-0.0612416 3,0.04098290,0.00120911,0.00041375,-0.00008406,-0.00153631,-0.00107229 ,-0.00022068,0.00023449,0.00042532,0.00013320,-0.00026111,-0.00000307, -0.00008589,0.00016976,0.00025891,-0.00001278,-0.00006377,0.00016185,0 .00011466,-0.00013871,0.00009737,0.00002489,0.00003738,0.00003454,0.00 000175,-0.00002391,0.00001851,-0.00002165,0.00015332,0.00015367,-0.000 01707,-0.00374445,0.00361403,0.00435546,-0.00144557,0.00097317,-0.0015 5015,0.00045414,0.00115579,-0.00092580,0.00489368,0.00112765,0.0160612 0,-0.00488989,-0.00156180,0.00107169,0.00176354,0.00227930,-0.00074180 ,-0.00453127,0.00692427,-0.03064647,0.01029288,-0.06067155,0.06305831, -0.00257331,0.04567059,-0.00144906,0.00302517,-0.00136835,0.00127751,- 0.00085059,0.00112249,0.00071224,0.00029805,0.00029900,0.00023972,-0.0 0045781,0.00008542,0.00000553,0.00053619,0.00026181,0.00195219,-0.0012 9153,0.00091735,0.00005212,-0.00017554,-0.00008474,0.00017901,-0.00005 383,-0.00004382,0.00031494,-0.00002149,-0.00002847,-0.00017182,-0.0000 6576,-0.00024594,-0.00604617,0.00354117,-0.00574397,0.00118200,-0.0007 4483,0.00167175,0.00166155,-0.00243636,0.00118928,0.00213903,-0.000250 77,-0.01418173,0.00332664,0.00249640,-0.00042688,0.00047020,0.00186487 ,0.00003317,0.00472545,-0.00537308,-0.00998841,-0.02689866,0.05047455, -0.50482649,0.01632759,-0.05051482,0.53135853||-0.00001941,-0.00000508 ,-0.00000091,-0.00000227,0.00000060,-0.00000601,0.00000094,-0.00000176 ,-0.00000305,-0.00000017,-0.00000250,0.00000366,-0.00000207,0.00000287 ,-0.00000612,0.00000697,-0.00000091,0.00000603,-0.00000053,-0.00000016 ,-0.00000295,-0.00000074,-0.00000153,-0.00000239,-0.00000038,0.0000003 1,0.00000026,0.00000097,0.00000025,0.00000169,0.00005402,-0.00002177,0 .00002538,-0.00000757,0.00000574,-0.00000183,-0.00000512,0.00000238,-0 .00000366,0.00001632,0.00001338,0.00000340,-0.00000193,-0.00000006,0.0 0000102,0.00000172,-0.00000060,-0.00000070,-0.00004462,0.00004874,0.00 000071,0.00000214,-0.00004064,-0.00001921,0.00000170,0.00000073,0.0000 0469|||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 27 minutes 41.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 15:29:09 2018.