Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023210/Gau-6842.inp" -scrdir="/home/scan-user-1/run/10023210/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6843. 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: ES64L-G09RevD.01 24-Apr-2013 24-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3099869.cx1b/rwf ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.05957 0.52855 -0.27209 C 1.91798 1.31977 -0.15972 C 0.55914 -0.65239 0.24411 C 1.71892 -1.44368 0.12678 C 2.95813 -0.86042 -0.12901 H 4.0256 0.98773 -0.4727 H 2. 2.40017 -0.27696 H 1.646 -2.52472 0.23444 H 3.84625 -1.48374 -0.21953 C -0.72753 -1.34241 0.54372 H -0.77054 -2.33295 0.04876 H -0.80102 -1.53751 1.63353 C -0.51236 1.67913 0.1707 H -0.33071 2.51654 0.87796 H -0.74366 2.09023 -0.83621 C 0.66279 0.74113 0.10014 S -2.20178 -0.38567 0.05958 O -1.70767 1.09876 0.69142 O -2.22523 -0.31914 -1.40271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 estimate D2E/DX2 ! ! R2 R(1,5) 1.4 estimate D2E/DX2 ! ! R3 R(1,6) 1.0883 estimate D2E/DX2 ! ! R4 R(2,7) 1.0898 estimate D2E/DX2 ! ! R5 R(2,16) 1.4064 estimate D2E/DX2 ! ! R6 R(3,4) 1.4089 estimate D2E/DX2 ! ! R7 R(3,10) 1.4904 estimate D2E/DX2 ! ! R8 R(3,16) 1.4048 estimate D2E/DX2 ! ! R9 R(4,5) 1.3933 estimate D2E/DX2 ! ! R10 R(4,8) 1.0888 estimate D2E/DX2 ! ! R11 R(5,9) 1.0888 estimate D2E/DX2 ! ! R12 R(10,11) 1.1082 estimate D2E/DX2 ! ! R13 R(10,12) 1.1096 estimate D2E/DX2 ! ! R14 R(10,17) 1.823 estimate D2E/DX2 ! ! R15 R(13,14) 1.1111 estimate D2E/DX2 ! ! R16 R(13,15) 1.1119 estimate D2E/DX2 ! ! R17 R(13,16) 1.5053 estimate D2E/DX2 ! ! R18 R(13,18) 1.4271 estimate D2E/DX2 ! ! R19 R(17,18) 1.6873 estimate D2E/DX2 ! ! R20 R(17,19) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.7166 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.1654 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.1178 estimate D2E/DX2 ! ! A4 A(1,2,7) 119.5079 estimate D2E/DX2 ! ! A5 A(1,2,16) 120.8271 estimate D2E/DX2 ! ! A6 A(7,2,16) 119.6649 estimate D2E/DX2 ! ! A7 A(4,3,10) 117.8628 estimate D2E/DX2 ! ! A8 A(4,3,16) 119.201 estimate D2E/DX2 ! ! A9 A(10,3,16) 122.9259 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8182 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.6207 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.5609 estimate D2E/DX2 ! ! A13 A(1,5,4) 119.9032 estimate D2E/DX2 ! ! A14 A(1,5,9) 120.0245 estimate D2E/DX2 ! ! A15 A(4,5,9) 120.0722 estimate D2E/DX2 ! ! A16 A(3,10,11) 110.9499 estimate D2E/DX2 ! ! A17 A(3,10,12) 109.6351 estimate D2E/DX2 ! ! A18 A(3,10,17) 113.6897 estimate D2E/DX2 ! ! A19 A(11,10,12) 106.1976 estimate D2E/DX2 ! ! A20 A(11,10,17) 108.6093 estimate D2E/DX2 ! ! A21 A(12,10,17) 107.4316 estimate D2E/DX2 ! ! A22 A(14,13,15) 109.3771 estimate D2E/DX2 ! ! A23 A(14,13,16) 111.831 estimate D2E/DX2 ! ! A24 A(14,13,18) 102.1915 estimate D2E/DX2 ! ! A25 A(15,13,16) 110.5079 estimate D2E/DX2 ! ! A26 A(15,13,18) 107.8507 estimate D2E/DX2 ! ! A27 A(16,13,18) 114.6814 estimate D2E/DX2 ! ! A28 A(2,16,3) 119.5336 estimate D2E/DX2 ! ! A29 A(2,16,13) 116.6831 estimate D2E/DX2 ! ! A30 A(3,16,13) 123.7626 estimate D2E/DX2 ! ! A31 A(10,17,18) 97.2069 estimate D2E/DX2 ! ! A32 A(10,17,19) 107.5823 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.8008 estimate D2E/DX2 ! ! A34 A(13,18,17) 117.8018 estimate D2E/DX2 ! ! D1 D(5,1,2,7) -179.677 estimate D2E/DX2 ! ! D2 D(5,1,2,16) 0.1951 estimate D2E/DX2 ! ! D3 D(6,1,2,7) 0.1692 estimate D2E/DX2 ! ! D4 D(6,1,2,16) -179.9587 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.106 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 179.7725 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9522 estimate D2E/DX2 ! ! D8 D(6,1,5,9) -0.0737 estimate D2E/DX2 ! ! D9 D(1,2,16,3) -0.1895 estimate D2E/DX2 ! ! D10 D(1,2,16,13) -178.5982 estimate D2E/DX2 ! ! D11 D(7,2,16,3) 179.6824 estimate D2E/DX2 ! ! D12 D(7,2,16,13) 1.2737 estimate D2E/DX2 ! ! D13 D(10,3,4,5) -178.875 estimate D2E/DX2 ! ! D14 D(10,3,4,8) 1.2999 estimate D2E/DX2 ! ! D15 D(16,3,4,5) -0.0078 estimate D2E/DX2 ! ! D16 D(16,3,4,8) -179.8329 estimate D2E/DX2 ! ! D17 D(4,3,10,11) -35.2334 estimate D2E/DX2 ! ! D18 D(4,3,10,12) 81.7501 estimate D2E/DX2 ! ! D19 D(4,3,10,17) -157.9939 estimate D2E/DX2 ! ! D20 D(16,3,10,11) 145.9446 estimate D2E/DX2 ! ! D21 D(16,3,10,12) -97.0719 estimate D2E/DX2 ! ! D22 D(16,3,10,17) 23.1842 estimate D2E/DX2 ! ! D23 D(4,3,16,2) 0.0943 estimate D2E/DX2 ! ! D24 D(4,3,16,13) 178.384 estimate D2E/DX2 ! ! D25 D(10,3,16,2) 178.9012 estimate D2E/DX2 ! ! D26 D(10,3,16,13) -2.8091 estimate D2E/DX2 ! ! D27 D(3,4,5,1) 0.0132 estimate D2E/DX2 ! ! D28 D(3,4,5,9) -179.8652 estimate D2E/DX2 ! ! D29 D(8,4,5,1) 179.8383 estimate D2E/DX2 ! ! D30 D(8,4,5,9) -0.0401 estimate D2E/DX2 ! ! D31 D(3,10,17,18) -45.6355 estimate D2E/DX2 ! ! D32 D(3,10,17,19) 67.8334 estimate D2E/DX2 ! ! D33 D(11,10,17,18) -169.6726 estimate D2E/DX2 ! ! D34 D(11,10,17,19) -56.2038 estimate D2E/DX2 ! ! D35 D(12,10,17,18) 75.8563 estimate D2E/DX2 ! ! D36 D(12,10,17,19) -170.6748 estimate D2E/DX2 ! ! D37 D(14,13,16,2) -52.459 estimate D2E/DX2 ! ! D38 D(14,13,16,3) 129.2064 estimate D2E/DX2 ! ! D39 D(15,13,16,2) 69.6439 estimate D2E/DX2 ! ! D40 D(15,13,16,3) -108.6907 estimate D2E/DX2 ! ! D41 D(18,13,16,2) -168.2102 estimate D2E/DX2 ! ! D42 D(18,13,16,3) 13.4553 estimate D2E/DX2 ! ! D43 D(14,13,18,17) -169.7602 estimate D2E/DX2 ! ! D44 D(15,13,18,17) 75.0141 estimate D2E/DX2 ! ! D45 D(16,13,18,17) -48.5628 estimate D2E/DX2 ! ! D46 D(10,17,18,13) 60.9949 estimate D2E/DX2 ! ! D47 D(19,17,18,13) -50.6678 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059570 0.528546 -0.272094 2 6 0 1.917980 1.319765 -0.159724 3 6 0 0.559142 -0.652388 0.244111 4 6 0 1.718919 -1.443683 0.126779 5 6 0 2.958126 -0.860417 -0.129009 6 1 0 4.025605 0.987729 -0.472704 7 1 0 2.000001 2.400167 -0.276964 8 1 0 1.645996 -2.524724 0.234438 9 1 0 3.846251 -1.483736 -0.219528 10 6 0 -0.727527 -1.342410 0.543721 11 1 0 -0.770542 -2.332948 0.048763 12 1 0 -0.801023 -1.537513 1.633532 13 6 0 -0.512364 1.679125 0.170704 14 1 0 -0.330712 2.516535 0.877959 15 1 0 -0.743659 2.090232 -0.836206 16 6 0 0.662786 0.741130 0.100137 17 16 0 -2.201781 -0.385668 0.059579 18 8 0 -1.707671 1.098760 0.691419 19 8 0 -2.225231 -0.319141 -1.402706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393514 0.000000 3 C 2.813043 2.428767 0.000000 4 C 2.417878 2.785382 1.408899 0.000000 5 C 1.399994 2.415790 2.436723 1.393291 0.000000 6 H 1.088263 2.156453 3.901304 3.404694 2.161777 7 H 2.150738 1.089835 3.415507 3.875203 3.401662 8 H 3.402532 3.874201 2.164945 1.088833 2.150278 9 H 2.161229 3.403149 3.422161 2.155707 1.088800 10 C 4.302108 3.818471 1.490441 2.483786 3.777423 11 H 4.791749 4.540257 2.151860 2.644673 4.012844 12 H 4.775373 4.332757 2.136349 2.937553 4.206686 13 C 3.778705 2.478890 2.566996 3.838292 4.310847 14 H 4.094964 2.750575 3.351966 4.522011 4.820191 15 H 4.149896 2.852292 3.222784 4.413636 4.786405 16 C 2.434814 1.406363 1.404764 2.426836 2.808211 17 S 5.350477 4.464194 2.779908 4.061502 5.185132 18 O 4.896947 3.730768 2.899146 4.303993 5.126513 19 O 5.470464 4.625712 3.252044 4.377241 5.364930 6 7 8 9 10 6 H 0.000000 7 H 2.477169 0.000000 8 H 4.301153 4.964011 0.000000 9 H 2.490864 4.300772 2.476058 0.000000 10 C 5.390263 4.703171 2.669669 4.639177 0.000000 11 H 5.856778 5.494032 2.431236 4.701906 1.108151 12 H 5.840327 5.196254 2.986629 5.003387 1.109574 13 C 4.635209 2.651846 4.725984 5.399398 3.052067 14 H 4.810305 2.603769 5.453053 5.886736 3.893666 15 H 4.908516 2.817176 5.306086 5.849856 3.699661 16 C 3.420162 2.163967 3.413289 3.897007 2.543792 17 S 6.399209 5.052634 4.405851 6.153239 1.822957 18 O 5.851322 4.047006 4.958382 6.192347 2.634731 19 O 6.453353 5.149225 4.746708 6.294369 2.660597 11 12 13 14 15 11 H 0.000000 12 H 1.773454 0.000000 13 C 4.022220 3.545413 0.000000 14 H 4.939484 4.150589 1.111064 0.000000 15 H 4.510922 4.389012 1.111924 1.814007 0.000000 16 C 3.392200 3.112274 1.505255 2.178097 2.162152 17 S 2.416705 2.401291 2.670178 3.548722 3.009756 18 O 3.614946 2.942707 1.427139 1.985170 2.060576 19 O 2.877204 3.568128 3.066366 4.102645 2.884624 16 17 18 19 16 C 0.000000 17 S 3.078484 0.000000 18 O 2.469125 1.687274 0.000000 19 O 3.423938 1.463985 2.581409 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059570 0.528546 0.272094 2 6 0 -1.917980 1.319765 0.159724 3 6 0 -0.559142 -0.652388 -0.244111 4 6 0 -1.718919 -1.443683 -0.126779 5 6 0 -2.958126 -0.860417 0.129009 6 1 0 -4.025605 0.987729 0.472704 7 1 0 -2.000001 2.400167 0.276964 8 1 0 -1.645996 -2.524724 -0.234438 9 1 0 -3.846251 -1.483736 0.219528 10 6 0 0.727527 -1.342410 -0.543721 11 1 0 0.770542 -2.332948 -0.048763 12 1 0 0.801023 -1.537513 -1.633532 13 6 0 0.512364 1.679125 -0.170704 14 1 0 0.330712 2.516535 -0.877959 15 1 0 0.743659 2.090232 0.836206 16 6 0 -0.662786 0.741130 -0.100137 17 16 0 2.201781 -0.385668 -0.059579 18 8 0 1.707671 1.098760 -0.691419 19 8 0 2.225231 -0.319141 1.402706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488592 0.7369191 0.6155887 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 706.3588299237 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=151356049. 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) = -858.244750288 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 -19.18073 -19.12707 -10.25448 -10.22471 Alpha occ. eigenvalues -- -10.21610 -10.21079 -10.20166 -10.20119 -10.20000 Alpha occ. eigenvalues -- -10.19939 -8.06534 -6.03100 -6.02817 -6.02203 Alpha occ. eigenvalues -- -1.07838 -1.00984 -0.87071 -0.80327 -0.77940 Alpha occ. eigenvalues -- -0.74154 -0.68091 -0.64590 -0.61536 -0.55707 Alpha occ. eigenvalues -- -0.52977 -0.50433 -0.48601 -0.47371 -0.46648 Alpha occ. eigenvalues -- -0.44723 -0.43371 -0.42733 -0.42109 -0.39365 Alpha occ. eigenvalues -- -0.38100 -0.36215 -0.35652 -0.34750 -0.30305 Alpha occ. eigenvalues -- -0.29448 -0.25665 -0.24974 -0.24238 Alpha virt. eigenvalues -- -0.01665 -0.01378 0.00922 0.05859 0.08678 Alpha virt. eigenvalues -- 0.09296 0.10477 0.11359 0.11502 0.14350 Alpha virt. eigenvalues -- 0.14522 0.15720 0.17271 0.19458 0.20440 Alpha virt. eigenvalues -- 0.24044 0.24926 0.29309 0.30773 0.30872 Alpha virt. eigenvalues -- 0.32079 0.35643 0.37675 0.42372 0.43248 Alpha virt. eigenvalues -- 0.47376 0.48776 0.50871 0.51425 0.52475 Alpha virt. eigenvalues -- 0.54549 0.55682 0.57037 0.59258 0.59778 Alpha virt. eigenvalues -- 0.60331 0.60548 0.61790 0.64022 0.65200 Alpha virt. eigenvalues -- 0.67641 0.69578 0.70885 0.71673 0.75795 Alpha virt. eigenvalues -- 0.78076 0.80596 0.81220 0.82502 0.83049 Alpha virt. eigenvalues -- 0.83430 0.84179 0.87025 0.87547 0.89251 Alpha virt. eigenvalues -- 0.90234 0.91653 0.93488 0.94375 0.95770 Alpha virt. eigenvalues -- 0.98305 1.03760 1.04888 1.06223 1.08244 Alpha virt. eigenvalues -- 1.09310 1.12647 1.14760 1.17102 1.17600 Alpha virt. eigenvalues -- 1.18677 1.21887 1.24321 1.25297 1.33204 Alpha virt. eigenvalues -- 1.38222 1.42678 1.43353 1.44098 1.47255 Alpha virt. eigenvalues -- 1.48398 1.49564 1.54670 1.61821 1.67892 Alpha virt. eigenvalues -- 1.70034 1.74598 1.76802 1.77595 1.80493 Alpha virt. eigenvalues -- 1.84702 1.85423 1.87201 1.88680 1.91010 Alpha virt. eigenvalues -- 1.91838 1.92037 1.94178 1.98847 2.02752 Alpha virt. eigenvalues -- 2.06259 2.07822 2.07877 2.13360 2.16079 Alpha virt. eigenvalues -- 2.16266 2.17665 2.21319 2.22141 2.24331 Alpha virt. eigenvalues -- 2.26562 2.27263 2.31315 2.33003 2.35465 Alpha virt. eigenvalues -- 2.40467 2.46253 2.54329 2.60349 2.63051 Alpha virt. eigenvalues -- 2.64617 2.72032 2.72676 2.77145 2.80049 Alpha virt. eigenvalues -- 2.81180 2.88810 2.93871 3.10950 3.39325 Alpha virt. eigenvalues -- 3.77970 3.95111 4.02815 4.08036 4.11002 Alpha virt. eigenvalues -- 4.13431 4.24043 4.26928 4.38507 4.41106 Alpha virt. eigenvalues -- 4.71911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858629 0.525283 -0.039957 -0.026321 0.540125 0.357617 2 C 0.525283 5.024764 -0.017531 -0.060975 -0.025604 -0.039348 3 C -0.039957 -0.017531 4.762663 0.516194 -0.021672 0.000953 4 C -0.026321 -0.060975 0.516194 4.976453 0.535095 0.004416 5 C 0.540125 -0.025604 -0.021672 0.535095 4.855048 -0.041298 6 H 0.357617 -0.039348 0.000953 0.004416 -0.041298 0.589293 7 H -0.041861 0.360961 0.004156 0.000682 0.004620 -0.005257 8 H 0.004470 0.000726 -0.045778 0.355412 -0.041526 -0.000187 9 H -0.041288 0.004318 0.003840 -0.039414 0.356405 -0.005181 10 C -0.000319 0.013327 0.249544 -0.074647 0.007434 0.000010 11 H -0.000002 -0.000032 -0.031059 -0.005289 0.000166 0.000000 12 H 0.000058 -0.000240 -0.026009 -0.004646 -0.000172 0.000000 13 C 0.005163 -0.067754 -0.034865 0.008751 0.000029 -0.000158 14 H -0.000025 -0.002469 0.001327 -0.000082 0.000016 -0.000002 15 H -0.000235 -0.000296 -0.002693 -0.000231 0.000056 0.000002 16 C -0.013232 0.457755 0.555076 -0.011926 -0.042886 0.003581 17 S 0.000048 -0.001001 0.007338 0.002861 -0.000271 0.000000 18 O -0.000078 0.003175 -0.024548 0.000047 0.000006 0.000000 19 O 0.000004 -0.000252 0.005496 0.000023 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.041861 0.004470 -0.041288 -0.000319 -0.000002 0.000058 2 C 0.360961 0.000726 0.004318 0.013327 -0.000032 -0.000240 3 C 0.004156 -0.045778 0.003840 0.249544 -0.031059 -0.026009 4 C 0.000682 0.355412 -0.039414 -0.074647 -0.005289 -0.004646 5 C 0.004620 -0.041526 0.356405 0.007434 0.000166 -0.000172 6 H -0.005257 -0.000187 -0.005181 0.000010 0.000000 0.000000 7 H 0.598968 0.000019 -0.000189 -0.000145 0.000003 0.000002 8 H 0.000019 0.600271 -0.005293 -0.008906 0.005032 0.000670 9 H -0.000189 -0.005293 0.591353 -0.000234 -0.000011 0.000000 10 C -0.000145 -0.008906 -0.000234 5.843688 0.349273 0.315755 11 H 0.000003 0.005032 -0.000011 0.349273 0.529120 -0.028984 12 H 0.000002 0.000670 0.000000 0.315755 -0.028984 0.550836 13 C -0.005870 -0.000151 0.000008 -0.044831 -0.000077 0.000805 14 H 0.002993 0.000003 0.000000 -0.000182 0.000000 0.000118 15 H 0.001534 0.000002 0.000000 0.000727 0.000083 -0.000067 16 C -0.052314 0.004791 0.001042 -0.045735 0.003342 -0.002319 17 S 0.000005 0.000210 0.000002 0.019371 -0.020832 -0.001841 18 O 0.000077 0.000001 0.000000 0.016089 0.001974 -0.000059 19 O -0.000003 -0.000004 0.000000 -0.053527 0.000045 0.001850 13 14 15 16 17 18 1 C 0.005163 -0.000025 -0.000235 -0.013232 0.000048 -0.000078 2 C -0.067754 -0.002469 -0.000296 0.457755 -0.001001 0.003175 3 C -0.034865 0.001327 -0.002693 0.555076 0.007338 -0.024548 4 C 0.008751 -0.000082 -0.000231 -0.011926 0.002861 0.000047 5 C 0.000029 0.000016 0.000056 -0.042886 -0.000271 0.000006 6 H -0.000158 -0.000002 0.000002 0.003581 0.000000 0.000000 7 H -0.005870 0.002993 0.001534 -0.052314 0.000005 0.000077 8 H -0.000151 0.000003 0.000002 0.004791 0.000210 0.000001 9 H 0.000008 0.000000 0.000000 0.001042 0.000002 0.000000 10 C -0.044831 -0.000182 0.000727 -0.045735 0.019371 0.016089 11 H -0.000077 0.000000 0.000083 0.003342 -0.020832 0.001974 12 H 0.000805 0.000118 -0.000067 -0.002319 -0.001841 -0.000059 13 C 5.016930 0.372850 0.358265 0.307920 0.020332 0.164498 14 H 0.372850 0.558466 -0.039139 -0.037050 0.004318 -0.035246 15 H 0.358265 -0.039139 0.577920 -0.038372 -0.006375 -0.037829 16 C 0.307920 -0.037050 -0.038372 4.850447 -0.022246 -0.007358 17 S 0.020332 0.004318 -0.006375 -0.022246 14.704895 0.014673 18 O 0.164498 -0.035246 -0.037829 -0.007358 0.014673 8.503868 19 O 0.009245 -0.000011 0.006085 -0.006341 0.352870 -0.039140 19 1 C 0.000004 2 C -0.000252 3 C 0.005496 4 C 0.000023 5 C -0.000003 6 H 0.000000 7 H -0.000003 8 H -0.000004 9 H 0.000000 10 C -0.053527 11 H 0.000045 12 H 0.001850 13 C 0.009245 14 H -0.000011 15 H 0.006085 16 C -0.006341 17 S 0.352870 18 O -0.039140 19 O 8.298101 Mulliken charges: 1 1 C -0.128079 2 C -0.174804 3 C 0.137527 4 C -0.176403 5 C -0.125568 6 H 0.135559 7 H 0.131619 8 H 0.130237 9 H 0.134643 10 C -0.586693 11 H 0.197248 12 H 0.194244 13 C -0.111090 14 H 0.174116 15 H 0.180563 16 C 0.095826 17 S 0.925643 18 O -0.560150 19 O -0.574438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007480 2 C -0.043186 3 C 0.137527 4 C -0.046165 5 C 0.009075 10 C -0.195202 13 C 0.243589 16 C 0.095826 17 S 0.925643 18 O -0.560150 19 O -0.574438 Electronic spatial extent (au): = 1849.2962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8549 Y= -0.5856 Z= -1.8688 Tot= 3.4620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.5492 YY= -60.9031 ZZ= -75.8064 XY= -2.0480 XZ= -4.7938 YZ= 2.7475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1296 YY= 8.5164 ZZ= -6.3868 XY= -2.0480 XZ= -4.7938 YZ= 2.7475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3895 YYY= 1.5922 ZZZ= -5.4500 XYY= 1.8204 XXY= -3.5092 XXZ= -2.2290 XZZ= 3.4133 YZZ= 1.5319 YYZ= 0.4861 XYZ= 3.2855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1577.1498 YYYY= -533.4909 ZZZZ= -193.5234 XXXY= 0.9538 XXXZ= -30.7159 YYYX= -2.7510 YYYZ= -4.1702 ZZZX= -5.3704 ZZZY= 0.9404 XXYY= -353.7226 XXZZ= -345.0249 YYZZ= -128.6261 XXYZ= 9.4994 YYXZ= 2.5707 ZZXY= 0.2956 N-N= 7.063588299237D+02 E-N=-3.429442988433D+03 KE= 8.526262592205D+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 -0.000982709 -0.000249738 -0.000165099 2 6 0.001399750 -0.005473050 -0.000033093 3 6 0.015168093 0.002012101 -0.005149859 4 6 0.001560810 0.006476786 -0.001527901 5 6 0.000423583 0.000064095 0.000508578 6 1 -0.001170004 -0.000312118 0.000291823 7 1 -0.001055941 -0.001221205 0.000391957 8 1 -0.001036772 0.001032444 -0.000189833 9 1 -0.001389069 0.000635207 0.000207868 10 6 0.003387346 -0.009908495 0.011807018 11 1 -0.003764239 0.008800546 0.000996957 12 1 -0.004714614 0.002763403 -0.005998129 13 6 -0.005891252 0.009330357 -0.003277414 14 1 0.002214149 -0.005763917 -0.009846007 15 1 0.004542609 -0.000898878 0.007682188 16 6 0.009494443 0.002206948 0.000110217 17 16 -0.017308814 0.001419640 0.026318908 18 8 -0.004177624 -0.010980791 0.008534964 19 8 0.003300256 0.000066665 -0.030663144 ------------------------------------------------------------------- Cartesian Forces: Max 0.030663144 RMS 0.007673724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030576369 RMS 0.004704348 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 --- 0.00754 0.01177 0.01419 0.01630 0.01971 Eigenvalues --- 0.02056 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.04225 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 --- 0.19885 0.21463 0.22000 0.22659 0.23914 Eigenvalues --- 0.24352 0.24706 0.31211 0.32397 0.32488 Eigenvalues --- 0.32616 0.32645 0.32797 0.34832 0.34948 Eigenvalues --- 0.34952 0.35014 0.35856 0.39860 0.40818 Eigenvalues --- 0.41177 0.44248 0.45122 0.45826 0.46526 Eigenvalues --- 0.89956 RFO step: Lambda=-7.65233553D-03 EMin= 7.54404175D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03249134 RMS(Int)= 0.00106824 Iteration 2 RMS(Cart)= 0.00104033 RMS(Int)= 0.00039807 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00039807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 -0.00287 0.00000 -0.00560 -0.00557 2.62779 R2 2.64560 -0.00319 0.00000 -0.00588 -0.00584 2.63977 R3 2.05652 -0.00122 0.00000 -0.00342 -0.00342 2.05310 R4 2.05949 -0.00133 0.00000 -0.00374 -0.00374 2.05575 R5 2.65764 -0.00295 0.00000 -0.00706 -0.00708 2.65056 R6 2.66243 -0.00349 0.00000 -0.00824 -0.00827 2.65417 R7 2.81652 0.01441 0.00000 0.04361 0.04364 2.86017 R8 2.65462 -0.00542 0.00000 -0.01237 -0.01231 2.64231 R9 2.63294 -0.00246 0.00000 -0.00464 -0.00462 2.62832 R10 2.05760 -0.00097 0.00000 -0.00273 -0.00273 2.05487 R11 2.05753 -0.00151 0.00000 -0.00424 -0.00424 2.05330 R12 2.09410 -0.00817 0.00000 -0.02433 -0.02433 2.06977 R13 2.09679 -0.00606 0.00000 -0.01815 -0.01815 2.07864 R14 3.44489 0.00629 0.00000 0.02635 0.02619 3.47108 R15 2.09961 -0.01025 0.00000 -0.03082 -0.03082 2.06878 R16 2.10123 -0.00823 0.00000 -0.02483 -0.02483 2.07640 R17 2.84452 0.00393 0.00000 0.01135 0.01143 2.85595 R18 2.69690 0.01186 0.00000 0.02711 0.02704 2.72394 R19 3.18849 -0.00173 0.00000 -0.00569 -0.00564 3.18284 R20 2.76653 0.03058 0.00000 0.03370 0.03370 2.80023 A1 2.08945 -0.00119 0.00000 -0.00401 -0.00400 2.08545 A2 2.09728 0.00037 0.00000 0.00067 0.00066 2.09795 A3 2.09645 0.00082 0.00000 0.00335 0.00334 2.09979 A4 2.08581 0.00014 0.00000 0.00323 0.00325 2.08906 A5 2.10883 0.00175 0.00000 0.00566 0.00561 2.11444 A6 2.08855 -0.00189 0.00000 -0.00888 -0.00887 2.07968 A7 2.05709 0.00437 0.00000 0.02300 0.02321 2.08030 A8 2.08045 -0.00113 0.00000 -0.00489 -0.00485 2.07560 A9 2.14546 -0.00324 0.00000 -0.01808 -0.01832 2.12714 A10 2.10868 0.00235 0.00000 0.00861 0.00856 2.11723 A11 2.08777 -0.00228 0.00000 -0.01091 -0.01089 2.07689 A12 2.08673 -0.00006 0.00000 0.00231 0.00233 2.08906 A13 2.09271 -0.00147 0.00000 -0.00511 -0.00510 2.08760 A14 2.09482 0.00103 0.00000 0.00432 0.00431 2.09914 A15 2.09566 0.00044 0.00000 0.00078 0.00077 2.09642 A16 1.93644 -0.00066 0.00000 0.00174 0.00195 1.93840 A17 1.91349 0.00252 0.00000 0.04145 0.04150 1.95500 A18 1.98426 0.00777 0.00000 0.02375 0.02321 2.00747 A19 1.85350 0.00212 0.00000 0.01528 0.01393 1.86743 A20 1.89559 -0.00681 0.00000 -0.05340 -0.05350 1.84209 A21 1.87503 -0.00546 0.00000 -0.03058 -0.03113 1.84391 A22 1.90899 -0.00136 0.00000 -0.02842 -0.02932 1.87967 A23 1.95182 -0.00526 0.00000 -0.02894 -0.02947 1.92235 A24 1.78358 0.00290 0.00000 0.03468 0.03510 1.81868 A25 1.92873 -0.00093 0.00000 -0.00919 -0.00930 1.91943 A26 1.88235 0.00031 0.00000 0.02200 0.02196 1.90431 A27 2.00157 0.00453 0.00000 0.01202 0.01149 2.01306 A28 2.08625 -0.00030 0.00000 -0.00027 -0.00026 2.08600 A29 2.03650 0.00441 0.00000 0.02481 0.02498 2.06148 A30 2.16007 -0.00410 0.00000 -0.02462 -0.02479 2.13528 A31 1.69658 -0.00813 0.00000 -0.05917 -0.06002 1.63656 A32 1.87767 -0.00416 0.00000 -0.03135 -0.03225 1.84541 A33 1.91638 0.00295 0.00000 0.00098 -0.00091 1.91547 A34 2.05603 0.00194 0.00000 -0.00759 -0.00824 2.04779 D1 -3.13596 -0.00016 0.00000 -0.00312 -0.00314 -3.13910 D2 0.00341 -0.00003 0.00000 0.00165 0.00161 0.00502 D3 0.00295 -0.00004 0.00000 -0.00052 -0.00055 0.00241 D4 -3.14087 0.00010 0.00000 0.00424 0.00421 -3.13666 D5 -0.00185 0.00015 0.00000 0.00514 0.00510 0.00325 D6 3.13762 0.00004 0.00000 -0.00036 -0.00037 3.13726 D7 -3.14076 0.00003 0.00000 0.00255 0.00251 -3.13825 D8 -0.00129 -0.00009 0.00000 -0.00294 -0.00296 -0.00425 D9 -0.00331 -0.00006 0.00000 -0.00503 -0.00498 -0.00829 D10 -3.11713 -0.00024 0.00000 -0.00201 -0.00202 -3.11915 D11 3.13605 0.00008 0.00000 -0.00024 -0.00024 3.13581 D12 0.02223 -0.00010 0.00000 0.00278 0.00273 0.02496 D13 -3.12196 0.00023 0.00000 0.00325 0.00333 -3.11863 D14 0.02269 0.00020 0.00000 0.00233 0.00238 0.02507 D15 -0.00014 0.00009 0.00000 0.00514 0.00516 0.00502 D16 -3.13868 0.00007 0.00000 0.00421 0.00421 -3.13447 D17 -0.61494 -0.00193 0.00000 -0.01188 -0.01208 -0.62702 D18 1.42681 0.00181 0.00000 0.03322 0.03314 1.45995 D19 -2.75751 0.00182 0.00000 0.03963 0.03998 -2.71753 D20 2.54721 -0.00182 0.00000 -0.01402 -0.01415 2.53307 D21 -1.69422 0.00192 0.00000 0.03108 0.03107 -1.66315 D22 0.40464 0.00193 0.00000 0.03749 0.03791 0.44255 D23 0.00165 0.00003 0.00000 0.00163 0.00159 0.00324 D24 3.11339 0.00037 0.00000 -0.00076 -0.00065 3.11274 D25 3.12241 -0.00002 0.00000 0.00411 0.00397 3.12639 D26 -0.04903 0.00032 0.00000 0.00172 0.00174 -0.04729 D27 0.00023 -0.00018 0.00000 -0.00856 -0.00855 -0.00832 D28 -3.13924 -0.00007 0.00000 -0.00307 -0.00309 3.14085 D29 3.13877 -0.00016 0.00000 -0.00766 -0.00762 3.13115 D30 -0.00070 -0.00004 0.00000 -0.00217 -0.00216 -0.00286 D31 -0.79649 -0.00163 0.00000 -0.05765 -0.05800 -0.85449 D32 1.18392 -0.00283 0.00000 -0.08891 -0.08821 1.09571 D33 -2.96135 -0.00108 0.00000 -0.03618 -0.03612 -2.99747 D34 -0.98094 -0.00228 0.00000 -0.06745 -0.06633 -1.04727 D35 1.32394 0.00264 0.00000 -0.01173 -0.01290 1.31104 D36 -2.97884 0.00144 0.00000 -0.04299 -0.04311 -3.02195 D37 -0.91558 0.00290 0.00000 0.03299 0.03241 -0.88317 D38 2.25508 0.00263 0.00000 0.03568 0.03500 2.29008 D39 1.21551 -0.00314 0.00000 -0.02997 -0.02970 1.18582 D40 -1.89701 -0.00341 0.00000 -0.02727 -0.02711 -1.92412 D41 -2.93582 -0.00015 0.00000 0.00072 0.00065 -2.93517 D42 0.23484 -0.00041 0.00000 0.00342 0.00324 0.23808 D43 -2.96287 -0.00193 0.00000 -0.05533 -0.05571 -3.01858 D44 1.30924 -0.00185 0.00000 -0.04794 -0.04838 1.26087 D45 -0.84758 -0.00402 0.00000 -0.06114 -0.06168 -0.90926 D46 1.06456 -0.00155 0.00000 0.05652 0.05567 1.12023 D47 -0.88432 0.00575 0.00000 0.11659 0.11605 -0.76827 Item Value Threshold Converged? Maximum Force 0.030576 0.000450 NO RMS Force 0.004704 0.000300 NO Maximum Displacement 0.139171 0.001800 NO RMS Displacement 0.032544 0.001200 NO Predicted change in Energy=-4.097513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.069409 0.531500 -0.286026 2 6 0 1.926365 1.314613 -0.168316 3 6 0 0.575214 -0.648485 0.250829 4 6 0 1.734154 -1.431779 0.124349 5 6 0 2.972144 -0.853950 -0.136315 6 1 0 4.030236 0.994512 -0.492928 7 1 0 1.997861 2.393651 -0.286600 8 1 0 1.655253 -2.511002 0.231446 9 1 0 3.856428 -1.478387 -0.229734 10 6 0 -0.742118 -1.324522 0.564512 11 1 0 -0.811903 -2.299271 0.069922 12 1 0 -0.868303 -1.501343 1.642819 13 6 0 -0.524937 1.650635 0.188606 14 1 0 -0.316838 2.486883 0.863785 15 1 0 -0.748767 2.069176 -0.802379 16 6 0 0.676991 0.738331 0.104266 17 16 0 -2.236683 -0.396471 0.036404 18 8 0 -1.719055 1.049573 0.727664 19 8 0 -2.151585 -0.304302 -1.440097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390565 0.000000 3 C 2.810976 2.419720 0.000000 4 C 2.409518 2.768622 1.404525 0.000000 5 C 1.396905 2.407767 2.436672 1.390845 0.000000 6 H 1.086453 2.152699 3.897409 3.397045 2.159524 7 H 2.148447 1.087854 3.401080 3.856467 3.393925 8 H 3.394765 3.855988 2.153098 1.087390 2.148318 9 H 2.159216 3.395551 3.418486 2.152113 1.086558 10 C 4.323884 3.823986 1.513535 2.517375 3.808982 11 H 4.817109 4.540377 2.163774 2.690337 4.055921 12 H 4.833059 4.361191 2.179161 3.013863 4.281760 13 C 3.794346 2.499837 2.549540 3.822159 4.313710 14 H 4.075813 2.733388 3.316927 4.484334 4.793617 15 H 4.148438 2.850918 3.201227 4.390947 4.778440 16 C 2.432852 1.402618 1.398248 2.413996 2.803741 17 S 5.396267 4.505628 2.831299 4.104527 5.231730 18 O 4.921925 3.763258 2.893862 4.294852 5.135874 19 O 5.411951 4.568149 3.226937 4.337933 5.315501 6 7 8 9 10 6 H 0.000000 7 H 2.476027 0.000000 8 H 4.295800 4.943822 0.000000 9 H 2.492933 4.295368 2.474702 0.000000 10 C 5.410311 4.696455 2.695563 4.669168 0.000000 11 H 5.883207 5.481369 2.481487 4.749416 1.095274 12 H 5.897999 5.206585 3.062633 5.082328 1.099970 13 C 4.652375 2.672528 4.698328 5.400199 3.006664 14 H 4.792170 2.586486 5.409977 5.859633 3.846718 15 H 4.908109 2.813410 5.275049 5.841314 3.658637 16 C 3.415630 2.153499 3.395782 3.890272 2.545792 17 S 6.441219 5.081385 4.433559 6.194140 1.836818 18 O 5.877689 4.080532 4.930505 6.196225 2.572421 19 O 6.387407 5.082067 4.706973 6.240166 2.654412 11 12 13 14 15 11 H 0.000000 12 H 1.764618 0.000000 13 C 3.962095 3.488209 0.000000 14 H 4.876739 4.100848 1.094753 0.000000 15 H 4.455135 4.329191 1.098785 1.771199 0.000000 16 C 3.383048 3.125894 1.511305 2.149884 2.150800 17 S 2.377345 2.381968 2.672804 3.561474 2.999478 18 O 3.531332 2.840504 1.441449 2.012611 2.078961 19 O 2.838099 3.547406 3.020005 4.057695 2.829838 16 17 18 19 16 C 0.000000 17 S 3.127599 0.000000 18 O 2.495302 1.684287 0.000000 19 O 3.387179 1.481821 2.592151 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070777 0.521251 0.274609 2 6 0 -1.931013 1.309749 0.161120 3 6 0 -0.569621 -0.646632 -0.256288 4 6 0 -1.725306 -1.435395 -0.134075 5 6 0 -2.966698 -0.863565 0.123623 6 1 0 -4.034326 0.979601 0.479225 7 1 0 -2.007821 2.388311 0.280410 8 1 0 -1.641124 -2.514120 -0.242156 9 1 0 -3.848365 -1.492171 0.213756 10 6 0 0.751719 -1.316243 -0.566883 11 1 0 0.824549 -2.291224 -0.073189 12 1 0 0.881860 -1.491252 -1.645015 13 6 0 0.519746 1.657453 -0.188262 14 1 0 0.309768 2.493504 -0.863105 15 1 0 0.738756 2.075891 0.803843 16 6 0 -0.678209 0.739533 -0.108461 17 16 0 2.240449 -0.381927 -0.033367 18 8 0 1.718185 1.062507 -0.724507 19 8 0 2.150623 -0.291833 1.442982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1644711 0.7291073 0.6158102 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 705.4059595623 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002424 0.003168 -0.001110 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=151356049. 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) = -858.248383365 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 -0.000075592 -0.000292011 0.000021986 2 6 -0.001080829 -0.000179711 0.000226543 3 6 0.000247286 -0.001791024 -0.000814825 4 6 -0.001966418 -0.000681059 -0.000027814 5 6 0.000270877 0.000130720 -0.000167162 6 1 -0.000123733 0.000226187 0.000035722 7 1 -0.000085487 0.000373881 -0.000038600 8 1 -0.000104910 -0.000279660 0.000005168 9 1 -0.000270804 -0.000194637 0.000119818 10 6 0.001740367 -0.005717568 0.004521317 11 1 0.000359517 -0.000281228 -0.000482146 12 1 0.000110626 0.001527249 -0.000713755 13 6 -0.002027350 0.000211997 -0.002565000 14 1 -0.001369861 -0.000054642 0.000163935 15 1 -0.000576014 -0.000987078 0.000345732 16 6 0.001142421 0.001423819 0.000659325 17 16 0.006422287 0.003660712 0.003869493 18 8 -0.000174318 0.002853989 0.005384204 19 8 -0.002438065 0.000050064 -0.010543942 ------------------------------------------------------------------- Cartesian Forces: Max 0.010543942 RMS 0.002337166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010368724 RMS 0.001696285 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 8.4362D-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 0.04294 0.05435 0.06406 0.07414 Eigenvalues --- 0.07707 0.10158 0.11696 0.12154 0.12405 Eigenvalues --- 0.14794 0.15980 0.16000 0.16000 0.16011 Eigenvalues --- 0.19365 0.21997 0.22290 0.23444 0.24194 Eigenvalues --- 0.24548 0.25368 0.30884 0.32180 0.32454 Eigenvalues --- 0.32585 0.32751 0.33342 0.34850 0.34946 Eigenvalues --- 0.34962 0.35014 0.35749 0.40473 0.41046 Eigenvalues --- 0.41888 0.44421 0.45589 0.45836 0.46600 Eigenvalues --- 0.82597 RFO step: Lambda=-1.26159080D-03 EMin= 7.85741886D-03 Quartic linear search produced a step of -0.05001. Iteration 1 RMS(Cart)= 0.01652027 RMS(Int)= 0.00031806 Iteration 2 RMS(Cart)= 0.00038102 RMS(Int)= 0.00011953 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62779 0.00047 0.00028 -0.00010 0.00019 2.62797 R2 2.63977 0.00067 0.00029 0.00029 0.00061 2.64037 R3 2.05310 -0.00002 0.00017 -0.00073 -0.00056 2.05253 R4 2.05575 0.00037 0.00019 0.00026 0.00044 2.05619 R5 2.65056 -0.00127 0.00035 -0.00410 -0.00376 2.64681 R6 2.65417 -0.00172 0.00041 -0.00540 -0.00500 2.64917 R7 2.86017 -0.00224 -0.00218 0.00285 0.00075 2.86092 R8 2.64231 0.00277 0.00062 0.00475 0.00538 2.64769 R9 2.62832 0.00004 0.00023 -0.00083 -0.00059 2.62773 R10 2.05487 0.00029 0.00014 0.00023 0.00037 2.05524 R11 2.05330 -0.00012 0.00021 -0.00116 -0.00095 2.05234 R12 2.06977 0.00044 0.00122 -0.00356 -0.00235 2.06742 R13 2.07864 -0.00096 0.00091 -0.00638 -0.00547 2.07317 R14 3.47108 0.00193 -0.00131 0.01105 0.00978 3.48086 R15 2.06878 -0.00020 0.00154 -0.00672 -0.00518 2.06361 R16 2.07640 -0.00057 0.00124 -0.00660 -0.00536 2.07104 R17 2.85595 0.00204 -0.00057 0.00993 0.00932 2.86527 R18 2.72394 -0.00307 -0.00135 -0.00191 -0.00334 2.72060 R19 3.18284 0.00065 0.00028 -0.00109 -0.00086 3.18198 R20 2.80023 0.01037 -0.00169 0.01760 0.01592 2.81615 A1 2.08545 0.00056 0.00020 0.00177 0.00198 2.08743 A2 2.09795 -0.00054 -0.00003 -0.00270 -0.00273 2.09521 A3 2.09979 -0.00002 -0.00017 0.00093 0.00076 2.10054 A4 2.08906 0.00024 -0.00016 0.00182 0.00167 2.09073 A5 2.11444 -0.00025 -0.00028 0.00009 -0.00022 2.11422 A6 2.07968 0.00001 0.00044 -0.00191 -0.00145 2.07823 A7 2.08030 -0.00150 -0.00116 -0.00004 -0.00112 2.07919 A8 2.07560 0.00134 0.00024 0.00457 0.00480 2.08040 A9 2.12714 0.00017 0.00092 -0.00447 -0.00363 2.12351 A10 2.11723 -0.00083 -0.00043 -0.00212 -0.00257 2.11466 A11 2.07689 0.00033 0.00054 -0.00074 -0.00018 2.07670 A12 2.08906 0.00050 -0.00012 0.00286 0.00276 2.09182 A13 2.08760 0.00007 0.00026 -0.00070 -0.00043 2.08717 A14 2.09914 0.00030 -0.00022 0.00269 0.00247 2.10161 A15 2.09642 -0.00037 -0.00004 -0.00200 -0.00204 2.09438 A16 1.93840 0.00028 -0.00010 0.00594 0.00575 1.94415 A17 1.95500 0.00150 -0.00208 0.00862 0.00645 1.96144 A18 2.00747 -0.00439 -0.00116 -0.02075 -0.02209 1.98539 A19 1.86743 0.00018 -0.00070 0.01523 0.01452 1.88195 A20 1.84209 0.00175 0.00268 -0.00176 0.00107 1.84315 A21 1.84391 0.00096 0.00156 -0.00594 -0.00444 1.83947 A22 1.87967 0.00015 0.00147 -0.00105 0.00043 1.88010 A23 1.92235 0.00107 0.00147 0.00458 0.00630 1.92864 A24 1.81868 -0.00144 -0.00176 -0.00053 -0.00224 1.81644 A25 1.91943 0.00037 0.00046 0.00077 0.00118 1.92061 A26 1.90431 -0.00010 -0.00110 -0.00092 -0.00186 1.90244 A27 2.01306 -0.00010 -0.00057 -0.00283 -0.00373 2.00933 A28 2.08600 -0.00089 0.00001 -0.00364 -0.00359 2.08241 A29 2.06148 -0.00047 -0.00125 0.00318 0.00207 2.06355 A30 2.13528 0.00135 0.00124 0.00016 0.00117 2.13645 A31 1.63656 0.00377 0.00300 -0.00210 0.00017 1.63673 A32 1.84541 0.00396 0.00161 0.02197 0.02359 1.86901 A33 1.91547 0.00170 0.00005 0.02212 0.02224 1.93771 A34 2.04779 -0.00470 0.00041 -0.03622 -0.03610 2.01170 D1 -3.13910 0.00004 0.00016 0.00283 0.00303 -3.13607 D2 0.00502 0.00010 -0.00008 0.00303 0.00297 0.00799 D3 0.00241 0.00002 0.00003 0.00209 0.00213 0.00454 D4 -3.13666 0.00008 -0.00021 0.00228 0.00208 -3.13459 D5 0.00325 0.00002 -0.00026 0.00003 -0.00023 0.00302 D6 3.13726 -0.00003 0.00002 -0.00053 -0.00053 3.13673 D7 -3.13825 0.00005 -0.00013 0.00078 0.00066 -3.13758 D8 -0.00425 -0.00001 0.00015 0.00021 0.00037 -0.00388 D9 -0.00829 -0.00014 0.00025 -0.00287 -0.00262 -0.01091 D10 -3.11915 0.00005 0.00010 0.00785 0.00803 -3.11112 D11 3.13581 -0.00008 0.00001 -0.00268 -0.00268 3.13313 D12 0.02496 0.00011 -0.00014 0.00804 0.00797 0.03292 D13 -3.11863 -0.00039 -0.00017 -0.00061 -0.00080 -3.11943 D14 0.02507 -0.00032 -0.00012 -0.00125 -0.00139 0.02367 D15 0.00502 0.00005 -0.00026 0.00334 0.00312 0.00814 D16 -3.13447 0.00012 -0.00021 0.00271 0.00252 -3.13195 D17 -0.62702 -0.00042 0.00060 0.00997 0.01047 -0.61654 D18 1.45995 0.00102 -0.00166 0.03918 0.03755 1.49750 D19 -2.71753 0.00019 -0.00200 0.02252 0.02035 -2.69719 D20 2.53307 -0.00088 0.00071 0.00580 0.00637 2.53944 D21 -1.66315 0.00055 -0.00155 0.03501 0.03344 -1.62971 D22 0.44255 -0.00028 -0.00190 0.01835 0.01624 0.45879 D23 0.00324 0.00007 -0.00008 -0.00030 -0.00040 0.00283 D24 3.11274 -0.00016 0.00003 -0.01144 -0.01150 3.10124 D25 3.12639 0.00050 -0.00020 0.00382 0.00364 3.13003 D26 -0.04729 0.00027 -0.00009 -0.00732 -0.00746 -0.05475 D27 -0.00832 -0.00009 0.00043 -0.00321 -0.00280 -0.01112 D28 3.14085 -0.00004 0.00015 -0.00267 -0.00252 3.13833 D29 3.13115 -0.00016 0.00038 -0.00258 -0.00220 3.12895 D30 -0.00286 -0.00011 0.00011 -0.00203 -0.00192 -0.00479 D31 -0.85449 -0.00291 0.00290 -0.04461 -0.04177 -0.89626 D32 1.09571 0.00085 0.00441 -0.01794 -0.01356 1.08215 D33 -2.99747 -0.00179 0.00181 -0.03777 -0.03607 -3.03354 D34 -1.04727 0.00198 0.00332 -0.01110 -0.00786 -1.05513 D35 1.31104 -0.00314 0.00065 -0.05159 -0.05092 1.26012 D36 -3.02195 0.00063 0.00216 -0.02492 -0.02271 -3.04466 D37 -0.88317 -0.00034 -0.00162 0.01035 0.00873 -0.87444 D38 2.29008 -0.00010 -0.00175 0.02146 0.01981 2.30989 D39 1.18582 0.00073 0.00149 0.01234 0.01388 1.19969 D40 -1.92412 0.00097 0.00136 0.02345 0.02496 -1.89916 D41 -2.93517 0.00082 -0.00003 0.00959 0.00953 -2.92564 D42 0.23808 0.00105 -0.00016 0.02070 0.02062 0.25870 D43 -3.01858 -0.00081 0.00279 -0.04355 -0.04052 -3.05910 D44 1.26087 -0.00022 0.00242 -0.04167 -0.03908 1.22179 D45 -0.90926 -0.00055 0.00308 -0.03984 -0.03639 -0.94564 D46 1.12023 0.00340 -0.00278 0.05157 0.04884 1.16907 D47 -0.76827 -0.00270 -0.00580 0.02456 0.01876 -0.74952 Item Value Threshold Converged? Maximum Force 0.010369 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.058559 0.001800 NO RMS Displacement 0.016715 0.001200 NO Predicted change in Energy=-6.526497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.065535 0.529548 -0.288935 2 6 0 1.922918 1.312558 -0.165378 3 6 0 0.580894 -0.653594 0.258393 4 6 0 1.735706 -1.436742 0.122914 5 6 0 2.971469 -0.856716 -0.141752 6 1 0 4.023873 0.995352 -0.499524 7 1 0 1.991747 2.391911 -0.284528 8 1 0 1.655492 -2.516398 0.226579 9 1 0 3.854558 -1.481218 -0.240063 10 6 0 -0.735655 -1.330589 0.575198 11 1 0 -0.809626 -2.307211 0.087711 12 1 0 -0.879438 -1.481105 1.652343 13 6 0 -0.532230 1.647749 0.195007 14 1 0 -0.329577 2.494858 0.853666 15 1 0 -0.769219 2.046461 -0.797951 16 6 0 0.677097 0.736730 0.114115 17 16 0 -2.211572 -0.382909 0.012608 18 8 0 -1.714971 1.045609 0.752889 19 8 0 -2.123136 -0.274933 -1.471085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390664 0.000000 3 C 2.805857 2.417925 0.000000 4 C 2.409224 2.770706 1.401880 0.000000 5 C 1.397226 2.409516 2.432329 1.390535 0.000000 6 H 1.086154 2.150880 3.891987 3.396795 2.160025 7 H 2.149753 1.088088 3.400054 3.858775 3.396147 8 H 3.395845 3.858245 2.150771 1.087584 2.149886 9 H 2.160584 3.397351 3.413253 2.150177 1.086054 10 C 4.319246 3.821347 1.513932 2.514649 3.805437 11 H 4.817254 4.542420 2.167286 2.690292 4.056263 12 H 4.834678 4.354522 2.181844 3.029869 4.293964 13 C 3.798485 2.503993 2.557194 3.829206 4.319914 14 H 4.085923 2.740440 3.331074 4.500763 4.808410 15 H 4.155173 2.861182 3.198274 4.388091 4.780353 16 C 2.431051 1.400629 1.401096 2.417583 2.805117 17 S 5.363895 4.472168 2.816300 4.087020 5.206941 18 O 4.919854 3.761477 2.898761 4.297221 5.136336 19 O 5.382098 4.538232 3.232066 4.333739 5.297226 6 7 8 9 10 6 H 0.000000 7 H 2.475103 0.000000 8 H 4.297539 4.946291 0.000000 9 H 2.495874 4.298042 2.474922 0.000000 10 C 5.405380 4.694130 2.691703 4.664482 0.000000 11 H 5.883407 5.483429 2.477872 4.748085 1.094032 12 H 5.899647 5.195712 3.087152 5.098227 1.097073 13 C 4.654682 2.674731 4.703961 5.405888 3.009390 14 H 4.799183 2.587397 5.426456 5.874726 3.857005 15 H 4.916057 2.829465 5.267691 5.842522 3.645700 16 C 3.412381 2.151010 3.398933 3.891142 2.546031 17 S 6.406454 5.045374 4.421735 6.169931 1.841992 18 O 5.874129 4.077808 4.932030 6.196004 2.576228 19 O 6.351635 5.045020 4.710017 6.221202 2.688268 11 12 13 14 15 11 H 0.000000 12 H 1.770705 0.000000 13 C 3.966128 3.469022 0.000000 14 H 4.886410 4.092495 1.092013 0.000000 15 H 4.443027 4.296488 1.095947 1.766970 0.000000 16 C 3.387716 3.115725 1.516236 2.156697 2.153855 17 S 2.382023 2.381039 2.641407 3.539890 2.939256 18 O 3.536031 2.809167 1.439682 2.007435 2.073947 19 O 2.878421 3.571755 3.000591 4.036466 2.770391 16 17 18 19 16 C 0.000000 17 S 3.099726 0.000000 18 O 2.495082 1.683832 0.000000 19 O 3.373073 1.490243 2.618490 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056091 0.536707 0.280544 2 6 0 -1.911684 1.317609 0.160257 3 6 0 -0.573281 -0.650329 -0.266662 4 6 0 -1.729898 -1.431372 -0.134469 5 6 0 -2.964759 -0.849391 0.130115 6 1 0 -4.013702 1.004014 0.491109 7 1 0 -1.978390 2.396813 0.281939 8 1 0 -1.651827 -2.510941 -0.240653 9 1 0 -3.849275 -1.472271 0.225852 10 6 0 0.742225 -1.329322 -0.583524 11 1 0 0.813556 -2.307275 -0.098317 12 1 0 0.886992 -1.477533 -1.660857 13 6 0 0.544595 1.648508 -0.196363 14 1 0 0.344517 2.497633 -0.853211 15 1 0 0.781222 2.044316 0.797842 16 6 0 -0.666739 0.739840 -0.119132 17 16 0 2.219448 -0.386112 -0.016866 18 8 0 1.726743 1.045234 -0.754281 19 8 0 2.129448 -0.281542 1.466976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1482837 0.7331015 0.6207446 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 705.7744984104 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002158 0.000601 0.002642 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=151356049. 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) = -858.249032609 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 0.000495116 -0.000833285 -0.000003444 2 6 -0.000980405 0.000621265 0.000300870 3 6 -0.001404867 -0.001162113 0.000099729 4 6 -0.001101400 -0.000679480 0.000093229 5 6 0.000688325 0.000795480 -0.000357730 6 1 0.000174552 0.000110735 -0.000014774 7 1 0.000219583 0.000195131 -0.000038122 8 1 0.000088958 -0.000094959 0.000033292 9 1 0.000227804 -0.000079087 -0.000035016 10 6 0.001764283 -0.000059970 -0.001108392 11 1 0.000617008 -0.001013859 -0.000176570 12 1 -0.000359604 0.000868243 0.000361821 13 6 0.000837681 -0.000245427 -0.000615405 14 1 0.000000325 0.001180759 0.001035454 15 1 -0.000429216 -0.000436950 -0.001319087 16 6 -0.000741562 0.000628682 0.000577273 17 16 -0.003409583 -0.002550232 0.001124347 18 8 0.001799553 0.001469237 0.000639250 19 8 0.001513447 0.001285831 -0.000596725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409583 RMS 0.000956377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001909836 RMS 0.000542650 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 4.5614D-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 0.01015 0.01424 0.01601 0.01848 Eigenvalues --- 0.02057 0.02069 0.02085 0.02126 0.02129 Eigenvalues --- 0.02149 0.04415 0.05526 0.06419 0.07393 Eigenvalues --- 0.08290 0.10192 0.12040 0.12242 0.12845 Eigenvalues --- 0.15948 0.15993 0.16000 0.16008 0.16641 Eigenvalues --- 0.19264 0.21996 0.22306 0.23282 0.24177 Eigenvalues --- 0.24357 0.25566 0.31247 0.32400 0.32507 Eigenvalues --- 0.32602 0.32766 0.33987 0.34854 0.34950 Eigenvalues --- 0.34968 0.35025 0.36096 0.40523 0.41054 Eigenvalues --- 0.41869 0.44137 0.45456 0.45832 0.46912 Eigenvalues --- 0.80931 RFO step: Lambda=-2.96553378D-04 EMin= 7.60779650D-03 Quartic linear search produced a step of 0.00926. Iteration 1 RMS(Cart)= 0.01441550 RMS(Int)= 0.00019448 Iteration 2 RMS(Cart)= 0.00018618 RMS(Int)= 0.00003954 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.00083 0.00000 0.00171 0.00171 2.62969 R2 2.64037 -0.00024 0.00001 -0.00043 -0.00041 2.63996 R3 2.05253 0.00020 -0.00001 0.00037 0.00037 2.05290 R4 2.05619 0.00021 0.00000 0.00062 0.00062 2.05681 R5 2.64681 0.00001 -0.00003 -0.00106 -0.00110 2.64570 R6 2.64917 0.00010 -0.00005 -0.00112 -0.00117 2.64800 R7 2.86092 -0.00139 0.00001 -0.00271 -0.00267 2.85825 R8 2.64769 0.00108 0.00005 0.00329 0.00335 2.65103 R9 2.62773 0.00108 -0.00001 0.00213 0.00213 2.62987 R10 2.05524 0.00009 0.00000 0.00028 0.00028 2.05551 R11 2.05234 0.00023 -0.00001 0.00035 0.00034 2.05269 R12 2.06742 0.00094 -0.00002 0.00175 0.00172 2.06914 R13 2.07317 0.00028 -0.00005 -0.00081 -0.00086 2.07231 R14 3.48086 0.00064 0.00009 0.00548 0.00558 3.48644 R15 2.06361 0.00154 -0.00005 0.00282 0.00277 2.06637 R16 2.07104 0.00113 -0.00005 0.00166 0.00161 2.07265 R17 2.86527 -0.00070 0.00009 0.00006 0.00014 2.86541 R18 2.72060 -0.00010 -0.00003 -0.00057 -0.00063 2.71997 R19 3.18198 0.00191 -0.00001 0.00479 0.00476 3.18674 R20 2.81615 0.00078 0.00015 0.00528 0.00543 2.82158 A1 2.08743 0.00011 0.00002 0.00083 0.00085 2.08828 A2 2.09521 -0.00008 -0.00003 -0.00099 -0.00102 2.09419 A3 2.10054 -0.00003 0.00001 0.00016 0.00016 2.10071 A4 2.09073 -0.00018 0.00002 -0.00054 -0.00052 2.09021 A5 2.11422 -0.00006 0.00000 -0.00055 -0.00057 2.11365 A6 2.07823 0.00024 -0.00001 0.00110 0.00109 2.07932 A7 2.07919 -0.00041 -0.00001 -0.00043 -0.00040 2.07878 A8 2.08040 -0.00003 0.00004 0.00109 0.00114 2.08154 A9 2.12351 0.00044 -0.00003 -0.00066 -0.00074 2.12277 A10 2.11466 -0.00012 -0.00002 -0.00111 -0.00114 2.11351 A11 2.07670 0.00015 0.00000 0.00064 0.00064 2.07735 A12 2.09182 -0.00003 0.00003 0.00047 0.00050 2.09232 A13 2.08717 0.00007 0.00000 0.00018 0.00018 2.08735 A14 2.10161 -0.00011 0.00002 0.00003 0.00005 2.10166 A15 2.09438 0.00003 -0.00002 -0.00020 -0.00022 2.09416 A16 1.94415 -0.00047 0.00005 0.00173 0.00182 1.94597 A17 1.96144 0.00025 0.00006 -0.00064 -0.00066 1.96078 A18 1.98539 -0.00025 -0.00020 -0.00673 -0.00699 1.97839 A19 1.88195 0.00022 0.00013 0.00737 0.00752 1.88947 A20 1.84315 0.00089 0.00001 0.00852 0.00856 1.85172 A21 1.83947 -0.00059 -0.00004 -0.00960 -0.00968 1.82979 A22 1.88010 0.00033 0.00000 0.00534 0.00533 1.88543 A23 1.92864 0.00047 0.00006 0.00556 0.00568 1.93432 A24 1.81644 -0.00021 -0.00002 0.00091 0.00095 1.81738 A25 1.92061 -0.00017 0.00001 -0.00158 -0.00159 1.91902 A26 1.90244 0.00019 -0.00002 -0.00225 -0.00226 1.90019 A27 2.00933 -0.00055 -0.00003 -0.00705 -0.00724 2.00210 A28 2.08241 0.00002 -0.00003 -0.00042 -0.00045 2.08196 A29 2.06355 -0.00053 0.00002 0.00000 0.00007 2.06362 A30 2.13645 0.00050 0.00001 0.00011 0.00003 2.13648 A31 1.63673 0.00021 0.00000 -0.00681 -0.00699 1.62974 A32 1.86901 -0.00090 0.00022 -0.00433 -0.00417 1.86484 A33 1.93771 -0.00155 0.00021 -0.01432 -0.01415 1.92356 A34 2.01170 0.00003 -0.00033 -0.01306 -0.01359 1.99811 D1 -3.13607 0.00002 0.00003 0.00271 0.00275 -3.13333 D2 0.00799 0.00002 0.00003 0.00089 0.00092 0.00891 D3 0.00454 0.00001 0.00002 0.00190 0.00192 0.00646 D4 -3.13459 0.00001 0.00002 0.00008 0.00009 -3.13449 D5 0.00302 -0.00003 0.00000 -0.00236 -0.00237 0.00065 D6 3.13673 -0.00001 0.00000 -0.00018 -0.00019 3.13654 D7 -3.13758 -0.00002 0.00001 -0.00155 -0.00154 -3.13913 D8 -0.00388 0.00000 0.00000 0.00063 0.00064 -0.00324 D9 -0.01091 -0.00001 -0.00002 0.00109 0.00107 -0.00984 D10 -3.11112 0.00009 0.00007 0.00938 0.00947 -3.10165 D11 3.13313 -0.00002 -0.00002 -0.00072 -0.00075 3.13239 D12 0.03292 0.00009 0.00007 0.00757 0.00765 0.04058 D13 -3.11943 -0.00014 -0.00001 0.00044 0.00044 -3.11899 D14 0.02367 -0.00011 -0.00001 0.00030 0.00029 0.02397 D15 0.00814 -0.00003 0.00003 0.00008 0.00011 0.00825 D16 -3.13195 0.00001 0.00002 -0.00006 -0.00004 -3.13199 D17 -0.61654 0.00031 0.00010 0.01631 0.01639 -0.60015 D18 1.49750 0.00044 0.00035 0.02662 0.02697 1.52447 D19 -2.69719 -0.00032 0.00019 0.00870 0.00887 -2.68832 D20 2.53944 0.00020 0.00006 0.01667 0.01672 2.55616 D21 -1.62971 0.00033 0.00031 0.02698 0.02730 -1.60241 D22 0.45879 -0.00044 0.00015 0.00906 0.00920 0.46799 D23 0.00283 0.00002 0.00000 -0.00156 -0.00157 0.00127 D24 3.10124 -0.00012 -0.00011 -0.01022 -0.01033 3.09091 D25 3.13003 0.00013 0.00003 -0.00193 -0.00191 3.12812 D26 -0.05475 -0.00001 -0.00007 -0.01059 -0.01067 -0.06542 D27 -0.01112 0.00003 -0.00003 0.00190 0.00188 -0.00924 D28 3.13833 0.00002 -0.00002 -0.00027 -0.00029 3.13803 D29 3.12895 0.00000 -0.00002 0.00204 0.00203 3.13098 D30 -0.00479 -0.00002 -0.00002 -0.00013 -0.00014 -0.00493 D31 -0.89626 0.00073 -0.00039 -0.01546 -0.01585 -0.91211 D32 1.08215 -0.00103 -0.00013 -0.03408 -0.03422 1.04793 D33 -3.03354 0.00084 -0.00033 -0.01948 -0.01980 -3.05334 D34 -1.05513 -0.00091 -0.00007 -0.03809 -0.03817 -1.09330 D35 1.26012 0.00047 -0.00047 -0.02727 -0.02769 1.23243 D36 -3.04466 -0.00129 -0.00021 -0.04588 -0.04605 -3.09072 D37 -0.87444 -0.00005 0.00008 0.01226 0.01231 -0.86213 D38 2.30989 0.00007 0.00018 0.02083 0.02100 2.33090 D39 1.19969 0.00054 0.00013 0.02132 0.02146 1.22115 D40 -1.89916 0.00067 0.00023 0.02990 0.03015 -1.86901 D41 -2.92564 0.00024 0.00009 0.01175 0.01183 -2.91381 D42 0.25870 0.00037 0.00019 0.02033 0.02052 0.27921 D43 -3.05910 -0.00009 -0.00038 -0.03172 -0.03205 -3.09115 D44 1.22179 -0.00045 -0.00036 -0.03729 -0.03763 1.18416 D45 -0.94564 0.00003 -0.00034 -0.02821 -0.02849 -0.97414 D46 1.16907 -0.00012 0.00045 0.02611 0.02658 1.19565 D47 -0.74952 0.00110 0.00017 0.03678 0.03690 -0.71262 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.079426 0.001800 NO RMS Displacement 0.014466 0.001200 NO Predicted change in Energy=-1.498004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.062418 0.528792 -0.288745 2 6 0 1.919713 1.312392 -0.159659 3 6 0 0.579918 -0.656991 0.260196 4 6 0 1.733331 -1.440032 0.118706 5 6 0 2.968938 -0.857976 -0.148163 6 1 0 4.020262 0.996026 -0.499415 7 1 0 1.989126 2.392290 -0.276503 8 1 0 1.653500 -2.520163 0.219224 9 1 0 3.852099 -1.481942 -0.251111 10 6 0 -0.734426 -1.334077 0.579208 11 1 0 -0.805132 -2.317486 0.102961 12 1 0 -0.886084 -1.462880 1.657623 13 6 0 -0.536320 1.644586 0.194788 14 1 0 -0.337717 2.504766 0.840032 15 1 0 -0.784421 2.020545 -0.805249 16 6 0 0.675028 0.735610 0.120006 17 16 0 -2.206271 -0.380950 0.005583 18 8 0 -1.708991 1.038390 0.768454 19 8 0 -2.081106 -0.241537 -1.475731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391570 0.000000 3 C 2.805392 2.418636 0.000000 4 C 2.410136 2.772735 1.401262 0.000000 5 C 1.397007 2.410706 2.431989 1.391665 0.000000 6 H 1.086349 2.151238 3.891714 3.398014 2.160089 7 H 2.150518 1.088416 3.401768 3.861128 3.397165 8 H 3.396941 3.860427 2.150736 1.087732 2.151329 9 H 2.160570 3.398644 3.413085 2.151209 1.086234 10 C 4.317366 3.820232 1.512519 2.512591 3.804030 11 H 4.817953 4.546401 2.168024 2.685883 4.054236 12 H 4.831746 4.344784 2.179775 3.038112 4.299763 13 C 3.798647 2.503614 2.558813 3.830401 4.320563 14 H 4.091397 2.741738 3.342899 4.513423 4.818561 15 H 4.158158 2.868904 3.188384 4.378169 4.775495 16 C 2.430943 1.400047 1.402867 2.419385 2.805968 17 S 5.354750 4.463010 2.811383 4.081044 5.199421 18 O 4.913625 3.755525 2.893397 4.291192 5.130245 19 O 5.334621 4.489241 3.204230 4.304480 5.257887 6 7 8 9 10 6 H 0.000000 7 H 2.474824 0.000000 8 H 4.299022 4.948796 0.000000 9 H 2.496048 4.298951 2.476481 0.000000 10 C 5.403689 4.694229 2.690460 4.663422 0.000000 11 H 5.884440 5.489431 2.469709 4.744818 1.094944 12 H 5.896716 5.183629 3.104243 5.108229 1.096617 13 C 4.654566 2.675641 4.705427 5.406683 3.009893 14 H 4.802332 2.583312 5.440612 5.885490 3.868091 15 H 4.922210 2.847865 5.254620 5.837106 3.629423 16 C 3.412050 2.151433 3.401074 3.892177 2.545787 17 S 6.396937 5.037042 4.418111 6.162948 1.844946 18 O 5.868017 4.074439 4.926591 6.190098 2.571807 19 O 6.301701 4.994195 4.691725 6.183948 2.688859 11 12 13 14 15 11 H 0.000000 12 H 1.775915 0.000000 13 C 3.972241 3.452328 0.000000 14 H 4.900598 4.087955 1.093477 0.000000 15 H 4.432131 4.267356 1.096801 1.772276 0.000000 16 C 3.393016 3.103980 1.516309 2.161944 2.153404 17 S 2.392247 2.375437 2.631982 3.537677 2.906250 18 O 3.538608 2.779236 1.439348 2.008924 2.072679 19 O 2.903436 3.568986 2.955411 3.993036 2.692202 16 17 18 19 16 C 0.000000 17 S 3.092197 0.000000 18 O 2.489118 1.686353 0.000000 19 O 3.331285 1.493115 2.610181 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047815 0.545412 0.274655 2 6 0 -1.900471 1.322758 0.148951 3 6 0 -0.570383 -0.653827 -0.267911 4 6 0 -1.728466 -1.430559 -0.129833 5 6 0 -2.961577 -0.841804 0.133861 6 1 0 -4.003647 1.017838 0.482868 7 1 0 -1.964265 2.402984 0.265969 8 1 0 -1.654300 -2.511080 -0.230497 9 1 0 -3.848434 -1.460937 0.234188 10 6 0 0.741085 -1.338027 -0.583565 11 1 0 0.805082 -2.321963 -0.107459 12 1 0 0.894976 -1.467315 -1.661605 13 6 0 0.558310 1.641556 -0.198682 14 1 0 0.366201 2.503023 -0.844175 15 1 0 0.805743 2.015823 0.802155 16 6 0 -0.658217 0.739231 -0.127512 17 16 0 2.216577 -0.393193 -0.005606 18 8 0 1.729192 1.029106 -0.769351 19 8 0 2.088136 -0.253571 1.475408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1463451 0.7372233 0.6246078 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 706.4703352017 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003420 0.001366 0.001234 Ang= 0.45 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=151356049. 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) = -858.249211581 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 0.000370915 -0.000601737 -0.000060699 2 6 -0.000426205 0.000235780 0.000233872 3 6 -0.001232525 -0.000149869 -0.000026788 4 6 -0.000337901 -0.000131469 -0.000093202 5 6 0.000330455 0.000589046 -0.000055321 6 1 0.000104250 -0.000009636 -0.000004709 7 1 0.000143311 -0.000047950 0.000042471 8 1 0.000108075 0.000036558 -0.000013291 9 1 0.000128875 -0.000001383 -0.000049833 10 6 0.000100008 0.000344119 -0.000984883 11 1 0.000396386 -0.000387654 0.000322781 12 1 -0.000064781 -0.000102459 0.000544677 13 6 0.000648649 -0.000524068 -0.000293031 14 1 -0.000012741 0.000341854 0.000238936 15 1 0.000030674 -0.000183363 -0.000587470 16 6 -0.000221892 0.000497842 0.000287830 17 16 -0.000299104 -0.001345290 -0.002378224 18 8 0.000444498 0.001314384 0.001110770 19 8 -0.000210948 0.000125295 0.001766115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378224 RMS 0.000598753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758218 RMS 0.000314980 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= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 3.9775D-01 Trust test= 1.19D+00 RLast= 1.33D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00703 0.00858 0.01421 0.01600 0.02025 Eigenvalues --- 0.02062 0.02070 0.02090 0.02127 0.02130 Eigenvalues --- 0.02149 0.04515 0.05571 0.06599 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 0.23247 0.24240 Eigenvalues --- 0.24627 0.25565 0.31330 0.32397 0.32497 Eigenvalues --- 0.32668 0.32760 0.33060 0.34828 0.34945 Eigenvalues --- 0.34954 0.35015 0.35254 0.40195 0.41049 Eigenvalues --- 0.41892 0.44343 0.45576 0.45832 0.46457 Eigenvalues --- 0.86581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.92558437D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24514 -0.24514 Iteration 1 RMS(Cart)= 0.00911803 RMS(Int)= 0.00005947 Iteration 2 RMS(Cart)= 0.00006569 RMS(Int)= 0.00002260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62969 0.00040 0.00042 0.00080 0.00122 2.63091 R2 2.63996 -0.00054 -0.00010 -0.00138 -0.00147 2.63849 R3 2.05290 0.00009 0.00009 0.00019 0.00028 2.05318 R4 2.05681 -0.00004 0.00015 -0.00023 -0.00007 2.05674 R5 2.64570 0.00014 -0.00027 0.00015 -0.00012 2.64558 R6 2.64800 0.00027 -0.00029 0.00043 0.00014 2.64814 R7 2.85825 -0.00045 -0.00065 -0.00065 -0.00129 2.85696 R8 2.65103 0.00022 0.00082 0.00023 0.00105 2.65208 R9 2.62987 0.00048 0.00052 0.00095 0.00147 2.63134 R10 2.05551 -0.00005 0.00007 -0.00019 -0.00012 2.05539 R11 2.05269 0.00011 0.00008 0.00023 0.00031 2.05300 R12 2.06914 0.00018 0.00042 0.00005 0.00047 2.06962 R13 2.07231 0.00056 -0.00021 0.00155 0.00134 2.07365 R14 3.48644 0.00001 0.00137 0.00073 0.00211 3.48855 R15 2.06637 0.00041 0.00068 0.00052 0.00120 2.06757 R16 2.07265 0.00047 0.00040 0.00091 0.00131 2.07396 R17 2.86541 -0.00066 0.00003 -0.00219 -0.00217 2.86324 R18 2.71997 0.00033 -0.00015 0.00094 0.00076 2.72074 R19 3.18674 0.00157 0.00117 0.00478 0.00595 3.19269 R20 2.82158 -0.00176 0.00133 -0.00146 -0.00013 2.82145 A1 2.08828 -0.00009 0.00021 -0.00063 -0.00042 2.08786 A2 2.09419 0.00010 -0.00025 0.00066 0.00041 2.09460 A3 2.10071 -0.00001 0.00004 -0.00003 0.00001 2.10072 A4 2.09021 -0.00020 -0.00013 -0.00107 -0.00119 2.08902 A5 2.11365 0.00012 -0.00014 0.00055 0.00040 2.11405 A6 2.07932 0.00008 0.00027 0.00052 0.00079 2.08012 A7 2.07878 -0.00018 -0.00010 -0.00042 -0.00049 2.07829 A8 2.08154 -0.00035 0.00028 -0.00154 -0.00126 2.08028 A9 2.12277 0.00053 -0.00018 0.00190 0.00168 2.12445 A10 2.11351 0.00021 -0.00028 0.00110 0.00081 2.11432 A11 2.07735 0.00000 0.00016 0.00007 0.00024 2.07758 A12 2.09232 -0.00021 0.00012 -0.00117 -0.00104 2.09128 A13 2.08735 0.00004 0.00004 0.00002 0.00007 2.08742 A14 2.10166 -0.00010 0.00001 -0.00046 -0.00045 2.10121 A15 2.09416 0.00006 -0.00005 0.00044 0.00039 2.09455 A16 1.94597 -0.00014 0.00045 -0.00018 0.00027 1.94624 A17 1.96078 -0.00002 -0.00016 -0.00155 -0.00174 1.95904 A18 1.97839 -0.00019 -0.00171 0.00034 -0.00141 1.97698 A19 1.88947 -0.00015 0.00184 -0.00238 -0.00052 1.88895 A20 1.85172 0.00047 0.00210 0.00548 0.00759 1.85931 A21 1.82979 0.00006 -0.00237 -0.00154 -0.00393 1.82586 A22 1.88543 0.00014 0.00131 0.00127 0.00257 1.88799 A23 1.93432 0.00010 0.00139 0.00091 0.00234 1.93666 A24 1.81738 -0.00017 0.00023 -0.00026 0.00002 1.81740 A25 1.91902 -0.00025 -0.00039 -0.00233 -0.00271 1.91631 A26 1.90019 0.00028 -0.00055 0.00167 0.00113 1.90132 A27 2.00210 -0.00008 -0.00177 -0.00097 -0.00286 1.99924 A28 2.08196 0.00008 -0.00011 0.00049 0.00039 2.08236 A29 2.06362 -0.00004 0.00002 0.00073 0.00079 2.06441 A30 2.13648 -0.00004 0.00001 -0.00147 -0.00156 2.13492 A31 1.62974 -0.00008 -0.00171 0.00001 -0.00176 1.62798 A32 1.86484 0.00028 -0.00102 0.00349 0.00244 1.86727 A33 1.92356 -0.00030 -0.00347 -0.00026 -0.00373 1.91983 A34 1.99811 -0.00020 -0.00333 -0.00283 -0.00627 1.99184 D1 -3.13333 -0.00002 0.00067 0.00082 0.00150 -3.13182 D2 0.00891 -0.00001 0.00022 0.00001 0.00024 0.00915 D3 0.00646 -0.00001 0.00047 0.00054 0.00102 0.00748 D4 -3.13449 0.00001 0.00002 -0.00026 -0.00024 -3.13473 D5 0.00065 0.00000 -0.00058 -0.00085 -0.00143 -0.00078 D6 3.13654 -0.00001 -0.00005 -0.00068 -0.00073 3.13581 D7 -3.13913 -0.00001 -0.00038 -0.00057 -0.00095 -3.14008 D8 -0.00324 -0.00002 0.00016 -0.00040 -0.00024 -0.00348 D9 -0.00984 0.00001 0.00026 0.00202 0.00228 -0.00756 D10 -3.10165 0.00003 0.00232 0.00768 0.01001 -3.09164 D11 3.13239 0.00003 -0.00018 0.00122 0.00103 3.13342 D12 0.04058 0.00005 0.00188 0.00688 0.00876 0.04934 D13 -3.11899 0.00001 0.00011 0.00667 0.00678 -3.11221 D14 0.02397 0.00001 0.00007 0.00429 0.00436 0.02833 D15 0.00825 0.00000 0.00003 0.00241 0.00244 0.01069 D16 -3.13199 -0.00001 -0.00001 0.00003 0.00002 -3.13197 D17 -0.60015 0.00034 0.00402 0.00501 0.00902 -0.59112 D18 1.52447 0.00003 0.00661 0.00069 0.00729 1.53176 D19 -2.68832 -0.00004 0.00218 -0.00218 -0.00002 -2.68833 D20 2.55616 0.00036 0.00410 0.00940 0.01350 2.56966 D21 -1.60241 0.00005 0.00669 0.00508 0.01177 -1.59064 D22 0.46799 -0.00002 0.00225 0.00221 0.00446 0.47245 D23 0.00127 0.00000 -0.00038 -0.00319 -0.00358 -0.00231 D24 3.09091 -0.00003 -0.00253 -0.00903 -0.01156 3.07934 D25 3.12812 -0.00003 -0.00047 -0.00758 -0.00806 3.12007 D26 -0.06542 -0.00005 -0.00262 -0.01342 -0.01604 -0.08146 D27 -0.00924 0.00000 0.00046 -0.00038 0.00008 -0.00916 D28 3.13803 0.00001 -0.00007 -0.00055 -0.00062 3.13741 D29 3.13098 0.00001 0.00050 0.00202 0.00252 3.13350 D30 -0.00493 0.00001 -0.00004 0.00185 0.00182 -0.00311 D31 -0.91211 0.00023 -0.00389 0.00387 -0.00001 -0.91212 D32 1.04793 -0.00007 -0.00839 0.00425 -0.00414 1.04379 D33 -3.05334 0.00019 -0.00485 0.00007 -0.00479 -3.05813 D34 -1.09330 -0.00011 -0.00936 0.00044 -0.00892 -1.10222 D35 1.23243 0.00014 -0.00679 0.00110 -0.00567 1.22676 D36 -3.09072 -0.00016 -0.01129 0.00148 -0.00980 -3.10052 D37 -0.86213 0.00008 0.00302 0.01286 0.01586 -0.84627 D38 2.33090 0.00010 0.00515 0.01864 0.02378 2.35467 D39 1.22115 0.00017 0.00526 0.01352 0.01879 1.23994 D40 -1.86901 0.00019 0.00739 0.01930 0.02670 -1.84231 D41 -2.91381 0.00028 0.00290 0.01318 0.01608 -2.89773 D42 0.27921 0.00030 0.00503 0.01897 0.02399 0.30320 D43 -3.09115 -0.00006 -0.00786 -0.01204 -0.01988 -3.11103 D44 1.18416 -0.00026 -0.00922 -0.01410 -0.02332 1.16084 D45 -0.97414 -0.00010 -0.00698 -0.01165 -0.01860 -0.99274 D46 1.19565 -0.00001 0.00652 0.00064 0.00714 1.20279 D47 -0.71262 -0.00022 0.00905 -0.00309 0.00593 -0.70669 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.040140 0.001800 NO RMS Displacement 0.009125 0.001200 NO Predicted change in Energy=-3.527694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064054 0.529229 -0.282724 2 6 0 1.921208 1.313274 -0.150633 3 6 0 0.578296 -0.657358 0.257267 4 6 0 1.731458 -1.440049 0.111127 5 6 0 2.968655 -0.857531 -0.151397 6 1 0 4.022927 0.996672 -0.488961 7 1 0 1.992750 2.393586 -0.261863 8 1 0 1.651704 -2.520576 0.206616 9 1 0 3.851542 -1.481657 -0.257431 10 6 0 -0.733923 -1.335412 0.579718 11 1 0 -0.802021 -2.322412 0.109992 12 1 0 -0.883641 -1.458234 1.659824 13 6 0 -0.536863 1.642831 0.188504 14 1 0 -0.340163 2.514519 0.819809 15 1 0 -0.789155 1.999304 -0.818356 16 6 0 0.675392 0.736259 0.123123 17 16 0 -2.207654 -0.380176 0.010866 18 8 0 -1.704187 1.039186 0.776596 19 8 0 -2.086511 -0.232094 -1.469870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392218 0.000000 3 C 2.806880 2.419335 0.000000 4 C 2.410184 2.772239 1.401337 0.000000 5 C 1.396228 2.410298 2.433288 1.392445 0.000000 6 H 1.086496 2.152191 3.893348 3.398315 2.159515 7 H 2.150338 1.088378 3.402710 3.860590 3.396227 8 H 3.396395 3.859878 2.150895 1.087666 2.151337 9 H 2.159732 3.398416 3.414458 2.152283 1.086401 10 C 4.318023 3.820821 1.511837 2.511699 3.804206 11 H 4.820023 4.549957 2.167803 2.682737 4.053664 12 H 4.827815 4.338916 2.178492 3.039332 4.299017 13 C 3.798522 2.503145 2.557181 3.828239 4.319259 14 H 4.092144 2.738347 3.349750 4.520227 4.823094 15 H 4.158755 2.874467 3.175648 4.364239 4.767334 16 C 2.431723 1.399981 1.403421 2.419036 2.806168 17 S 5.357622 4.465574 2.810526 4.080439 5.200804 18 O 4.911043 3.752115 2.890968 4.288720 5.127783 19 O 5.340154 4.493368 3.203911 4.305298 5.261581 6 7 8 9 10 6 H 0.000000 7 H 2.474786 0.000000 8 H 4.298553 4.948209 0.000000 9 H 2.495014 4.297981 2.476687 0.000000 10 C 5.404472 4.695576 2.689802 4.663550 0.000000 11 H 5.886865 5.494512 2.463609 4.743154 1.095194 12 H 5.892220 5.177164 3.109398 5.108657 1.097328 13 C 4.654908 2.676828 4.703627 5.405496 3.010284 14 H 4.801385 2.574319 5.449378 5.890693 3.877456 15 H 4.926450 2.864287 5.238099 5.828190 3.616351 16 C 3.412983 2.151832 3.401048 3.892544 2.546855 17 S 6.400444 5.040985 4.417496 6.164341 1.846063 18 O 5.865431 4.071872 4.925321 6.187891 2.572720 19 O 6.308509 4.999385 4.692761 6.188044 2.692140 11 12 13 14 15 11 H 0.000000 12 H 1.776357 0.000000 13 C 3.974874 3.449875 0.000000 14 H 4.910505 4.096799 1.094110 0.000000 15 H 4.420320 4.254982 1.097494 1.775001 0.000000 16 C 3.396820 3.099651 1.515160 2.163085 2.150945 17 S 2.399565 2.373664 2.629763 3.538527 2.891656 18 O 3.543813 2.773174 1.439751 2.009736 2.074363 19 O 2.918100 3.570056 2.943970 3.979479 2.662093 16 17 18 19 16 C 0.000000 17 S 3.093700 0.000000 18 O 2.486200 1.689500 0.000000 19 O 3.332183 1.493045 2.609394 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.049764 0.545498 0.269286 2 6 0 -1.902007 1.323114 0.141860 3 6 0 -0.569093 -0.654736 -0.263896 4 6 0 -1.727205 -1.430955 -0.122454 5 6 0 -2.961896 -0.841637 0.136673 6 1 0 -4.006612 1.018207 0.472908 7 1 0 -1.967711 2.403693 0.254101 8 1 0 -1.653341 -2.511813 -0.218928 9 1 0 -3.848696 -1.460801 0.239082 10 6 0 0.740267 -1.339950 -0.582813 11 1 0 0.801149 -2.327858 -0.114005 12 1 0 0.892836 -1.462404 -1.662561 13 6 0 0.559020 1.638929 -0.188811 14 1 0 0.369409 2.512450 -0.819753 15 1 0 0.810035 1.992804 0.819285 16 6 0 -0.658629 0.739262 -0.128463 17 16 0 2.217575 -0.393843 -0.008015 18 8 0 1.724791 1.029257 -0.773757 19 8 0 2.092405 -0.246750 1.472485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487936 0.7370310 0.6243584 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 706.4352355338 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000427 -0.000203 -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=151356049. 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) = -858.249257721 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 0.000080706 -0.000056671 -0.000044852 2 6 -0.000077142 -0.000016433 0.000105885 3 6 -0.000219068 -0.000082313 -0.000042359 4 6 0.000040861 0.000038822 0.000057006 5 6 -0.000024605 0.000004791 0.000021756 6 1 -0.000010780 0.000001543 0.000030807 7 1 0.000002662 -0.000026104 0.000054422 8 1 0.000055292 -0.000019614 -0.000020515 9 1 -0.000023553 -0.000025934 -0.000031011 10 6 -0.000171256 0.000617954 -0.000506395 11 1 0.000016474 -0.000027864 0.000158210 12 1 0.000031102 -0.000156601 0.000138122 13 6 0.000215931 -0.000131596 0.000151960 14 1 -0.000052472 0.000048846 -0.000176830 15 1 -0.000073202 -0.000077033 -0.000031234 16 6 0.000205807 0.000258916 -0.000003453 17 16 -0.000087281 -0.000719433 -0.001966189 18 8 0.000288635 0.000573291 0.000438197 19 8 -0.000198109 -0.000204565 0.001666475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966189 RMS 0.000396049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689575 RMS 0.000203937 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= -4.61D-05 DEPred=-3.53D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 8.4853D-01 2.2832D-01 Trust test= 1.31D+00 RLast= 7.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00513 0.00868 0.01428 0.01602 0.02018 Eigenvalues --- 0.02060 0.02076 0.02088 0.02127 0.02131 Eigenvalues --- 0.02149 0.04433 0.05625 0.06547 0.07361 Eigenvalues --- 0.08344 0.10059 0.11786 0.12362 0.12868 Eigenvalues --- 0.15973 0.15995 0.16000 0.16036 0.17028 Eigenvalues --- 0.19085 0.21997 0.22548 0.23415 0.24317 Eigenvalues --- 0.24865 0.26313 0.31222 0.31774 0.32414 Eigenvalues --- 0.32557 0.32729 0.33236 0.34683 0.34904 Eigenvalues --- 0.34962 0.34997 0.35274 0.40270 0.41069 Eigenvalues --- 0.42100 0.44312 0.45821 0.45916 0.46869 Eigenvalues --- 0.84643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.83647168D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53513 -0.61993 0.08480 Iteration 1 RMS(Cart)= 0.00793030 RMS(Int)= 0.00003906 Iteration 2 RMS(Cart)= 0.00004414 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63091 0.00007 0.00051 0.00006 0.00057 2.63148 R2 2.63849 -0.00003 -0.00075 0.00046 -0.00028 2.63820 R3 2.05318 -0.00001 0.00012 -0.00011 0.00001 2.05319 R4 2.05674 -0.00003 -0.00009 0.00003 -0.00006 2.05667 R5 2.64558 -0.00007 0.00003 -0.00045 -0.00043 2.64515 R6 2.64814 0.00006 0.00017 -0.00015 0.00003 2.64817 R7 2.85696 -0.00007 -0.00046 -0.00021 -0.00067 2.85629 R8 2.65208 0.00002 0.00028 0.00018 0.00045 2.65253 R9 2.63134 -0.00006 0.00061 -0.00035 0.00026 2.63160 R10 2.05539 0.00001 -0.00009 0.00017 0.00008 2.05547 R11 2.05300 0.00000 0.00014 -0.00008 0.00006 2.05306 R12 2.06962 -0.00004 0.00011 -0.00006 0.00005 2.06966 R13 2.07365 0.00015 0.00079 -0.00007 0.00072 2.07437 R14 3.48855 -0.00029 0.00066 -0.00113 -0.00046 3.48809 R15 2.06757 -0.00007 0.00041 -0.00033 0.00007 2.06764 R16 2.07396 0.00002 0.00056 -0.00018 0.00038 2.07435 R17 2.86324 -0.00008 -0.00117 0.00026 -0.00093 2.86231 R18 2.72074 0.00013 0.00046 -0.00028 0.00017 2.72091 R19 3.19269 0.00077 0.00278 0.00185 0.00464 3.19733 R20 2.82145 -0.00169 -0.00053 -0.00150 -0.00203 2.81942 A1 2.08786 -0.00002 -0.00030 0.00018 -0.00011 2.08775 A2 2.09460 0.00000 0.00030 -0.00037 -0.00006 2.09454 A3 2.10072 0.00002 -0.00001 0.00018 0.00018 2.10089 A4 2.08902 0.00000 -0.00059 0.00047 -0.00012 2.08889 A5 2.11405 0.00001 0.00026 -0.00032 -0.00007 2.11399 A6 2.08012 -0.00001 0.00033 -0.00015 0.00019 2.08031 A7 2.07829 -0.00004 -0.00023 -0.00021 -0.00042 2.07788 A8 2.08028 -0.00005 -0.00077 0.00038 -0.00039 2.07989 A9 2.12445 0.00010 0.00096 -0.00021 0.00073 2.12518 A10 2.11432 0.00003 0.00053 -0.00039 0.00014 2.11446 A11 2.07758 0.00004 0.00007 0.00050 0.00057 2.07816 A12 2.09128 -0.00008 -0.00060 -0.00011 -0.00071 2.09057 A13 2.08742 0.00001 0.00002 0.00009 0.00011 2.08753 A14 2.10121 0.00003 -0.00025 0.00046 0.00022 2.10142 A15 2.09455 -0.00003 0.00023 -0.00055 -0.00032 2.09423 A16 1.94624 -0.00002 -0.00001 0.00027 0.00025 1.94648 A17 1.95904 -0.00016 -0.00087 -0.00105 -0.00192 1.95712 A18 1.97698 0.00033 -0.00016 0.00282 0.00265 1.97963 A19 1.88895 -0.00006 -0.00092 -0.00098 -0.00190 1.88705 A20 1.85931 -0.00011 0.00334 -0.00067 0.00266 1.86197 A21 1.82586 0.00002 -0.00128 -0.00055 -0.00183 1.82403 A22 1.88799 -0.00004 0.00092 -0.00057 0.00035 1.88834 A23 1.93666 0.00004 0.00077 0.00166 0.00244 1.93910 A24 1.81740 -0.00004 -0.00007 0.00086 0.00081 1.81821 A25 1.91631 0.00002 -0.00131 0.00052 -0.00078 1.91553 A26 1.90132 -0.00003 0.00079 -0.00208 -0.00127 1.90004 A27 1.99924 0.00005 -0.00091 -0.00045 -0.00142 1.99782 A28 2.08236 0.00002 0.00025 0.00007 0.00033 2.08269 A29 2.06441 0.00018 0.00041 0.00110 0.00154 2.06595 A30 2.13492 -0.00020 -0.00083 -0.00118 -0.00206 2.13286 A31 1.62798 -0.00031 -0.00035 -0.00121 -0.00155 1.62643 A32 1.86727 0.00004 0.00166 -0.00067 0.00098 1.86825 A33 1.91983 0.00006 -0.00080 0.00022 -0.00057 1.91926 A34 1.99184 0.00010 -0.00220 -0.00007 -0.00229 1.98955 D1 -3.13182 -0.00003 0.00057 -0.00062 -0.00004 -3.13187 D2 0.00915 -0.00001 0.00005 -0.00028 -0.00023 0.00892 D3 0.00748 -0.00001 0.00038 -0.00008 0.00030 0.00778 D4 -3.13473 0.00001 -0.00014 0.00025 0.00012 -3.13462 D5 -0.00078 -0.00001 -0.00057 -0.00134 -0.00191 -0.00269 D6 3.13581 -0.00001 -0.00037 -0.00069 -0.00107 3.13474 D7 -3.14008 -0.00003 -0.00038 -0.00188 -0.00226 3.14085 D8 -0.00348 -0.00003 -0.00018 -0.00123 -0.00141 -0.00490 D9 -0.00756 0.00001 0.00113 0.00132 0.00245 -0.00510 D10 -3.09164 -0.00001 0.00456 0.00148 0.00605 -3.08559 D11 3.13342 0.00003 0.00062 0.00165 0.00227 3.13569 D12 0.04934 0.00001 0.00404 0.00181 0.00586 0.05520 D13 -3.11221 0.00000 0.00359 0.00117 0.00476 -3.10745 D14 0.02833 0.00003 0.00231 0.00232 0.00463 0.03295 D15 0.01069 -0.00003 0.00130 -0.00090 0.00040 0.01108 D16 -3.13197 0.00000 0.00001 0.00025 0.00026 -3.13170 D17 -0.59112 0.00014 0.00344 -0.00216 0.00127 -0.58986 D18 1.53176 -0.00008 0.00161 -0.00399 -0.00237 1.52939 D19 -2.68833 0.00006 -0.00076 -0.00348 -0.00425 -2.69259 D20 2.56966 0.00017 0.00581 -0.00004 0.00576 2.57542 D21 -1.59064 -0.00004 0.00398 -0.00186 0.00212 -1.58852 D22 0.47245 0.00009 0.00161 -0.00136 0.00024 0.47269 D23 -0.00231 0.00001 -0.00178 -0.00072 -0.00251 -0.00483 D24 3.07934 0.00004 -0.00531 -0.00081 -0.00612 3.07323 D25 3.12007 -0.00002 -0.00415 -0.00286 -0.00701 3.11305 D26 -0.08146 0.00001 -0.00768 -0.00294 -0.01062 -0.09208 D27 -0.00916 0.00003 -0.00012 0.00195 0.00183 -0.00733 D28 3.13741 0.00003 -0.00031 0.00130 0.00099 3.13840 D29 3.13350 0.00000 0.00118 0.00079 0.00196 3.13546 D30 -0.00311 0.00000 0.00099 0.00014 0.00112 -0.00199 D31 -0.91212 0.00011 0.00134 0.00309 0.00443 -0.90768 D32 1.04379 0.00007 0.00069 0.00277 0.00346 1.04726 D33 -3.05813 0.00001 -0.00088 0.00144 0.00054 -3.05759 D34 -1.10222 -0.00004 -0.00154 0.00112 -0.00043 -1.10265 D35 1.22676 0.00012 -0.00069 0.00306 0.00237 1.22913 D36 -3.10052 0.00008 -0.00134 0.00275 0.00140 -3.09911 D37 -0.84627 0.00012 0.00744 0.00869 0.01613 -0.83014 D38 2.35467 0.00009 0.01094 0.00881 0.01974 2.37441 D39 1.23994 0.00011 0.00823 0.00937 0.01760 1.25754 D40 -1.84231 0.00008 0.01173 0.00948 0.02122 -1.82109 D41 -2.89773 0.00011 0.00760 0.00671 0.01430 -2.88344 D42 0.30320 0.00008 0.01110 0.00682 0.01791 0.32111 D43 -3.11103 -0.00014 -0.00792 -0.00791 -0.01582 -3.12686 D44 1.16084 -0.00006 -0.00929 -0.00677 -0.01606 1.14477 D45 -0.99274 -0.00009 -0.00754 -0.00552 -0.01306 -1.00580 D46 1.20279 -0.00013 0.00157 -0.00021 0.00133 1.20412 D47 -0.70669 -0.00006 0.00005 0.00097 0.00101 -0.70568 Item Value Threshold Converged? Maximum Force 0.001690 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.034721 0.001800 NO RMS Displacement 0.007932 0.001200 NO Predicted change in Energy=-1.226016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.066495 0.529588 -0.276994 2 6 0 1.923940 1.314423 -0.143928 3 6 0 0.578126 -0.656673 0.253476 4 6 0 1.730867 -1.439806 0.106258 5 6 0 2.969094 -0.857524 -0.152634 6 1 0 4.026427 0.997046 -0.478237 7 1 0 1.997089 2.395141 -0.249707 8 1 0 1.650743 -2.520673 0.198003 9 1 0 3.851210 -1.482499 -0.260417 10 6 0 -0.733288 -1.334553 0.577914 11 1 0 -0.801629 -2.322363 0.109872 12 1 0 -0.878657 -1.458172 1.658907 13 6 0 -0.536629 1.641791 0.182906 14 1 0 -0.341437 2.522974 0.801436 15 1 0 -0.794785 1.982973 -0.827980 16 6 0 0.676999 0.737460 0.123590 17 16 0 -2.210809 -0.379899 0.018796 18 8 0 -1.699499 1.040666 0.782513 19 8 0 -2.100392 -0.230540 -1.461568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392517 0.000000 3 C 2.807240 2.419580 0.000000 4 C 2.410249 2.772301 1.401351 0.000000 5 C 1.396077 2.410348 2.433516 1.392582 0.000000 6 H 1.086502 2.152427 3.893710 3.398453 2.159491 7 H 2.150503 1.088343 3.402972 3.860623 3.396182 8 H 3.396184 3.859989 2.151298 1.087708 2.151060 9 H 2.159756 3.398634 3.414551 2.152238 1.086434 10 C 4.317898 3.820862 1.511485 2.511095 3.803800 11 H 4.821377 4.551852 2.167687 2.681875 4.053766 12 H 4.823187 4.334980 2.177120 3.036556 4.295073 13 C 3.798816 2.503675 2.555503 3.826703 4.318479 14 H 4.092750 2.736099 3.354998 4.525632 4.826762 15 H 4.162379 2.882074 3.165780 4.355128 4.763539 16 C 2.431743 1.399755 1.403657 2.418973 2.806061 17 S 5.363264 4.471393 2.812443 4.082630 5.204701 18 O 4.909018 3.750006 2.889362 4.286896 5.125757 19 O 5.355159 4.507586 3.208960 4.312650 5.273150 6 7 8 9 10 6 H 0.000000 7 H 2.474896 0.000000 8 H 4.298316 4.948295 0.000000 9 H 2.495254 4.298136 2.475886 0.000000 10 C 5.404322 4.695799 2.689762 4.662865 0.000000 11 H 5.888504 5.496996 2.461955 4.742509 1.095218 12 H 5.886878 5.173079 3.108218 5.104512 1.097707 13 C 4.655565 2.678510 4.702226 5.404707 3.008875 14 H 4.800443 2.567089 5.456307 5.894882 3.883815 15 H 4.933402 2.880771 5.226479 5.823821 3.603651 16 C 3.412953 2.151719 3.401345 3.892467 2.547264 17 S 6.406726 5.047707 4.418893 6.167801 1.845819 18 O 5.863243 4.069993 4.924318 6.185825 2.572370 19 O 6.325489 5.015192 4.697861 6.199333 2.692082 11 12 13 14 15 11 H 0.000000 12 H 1.775463 0.000000 13 C 3.973673 3.450411 0.000000 14 H 4.916028 4.107723 1.094149 0.000000 15 H 4.406307 4.246542 1.097697 1.775421 0.000000 16 C 3.398389 3.098074 1.514670 2.164427 2.150101 17 S 2.401511 2.372186 2.630027 3.540303 2.881895 18 O 3.545220 2.772371 1.439842 2.010454 2.073677 19 O 2.920948 3.568905 2.941984 3.974537 2.646825 16 17 18 19 16 C 0.000000 17 S 3.098210 0.000000 18 O 2.484724 1.691953 0.000000 19 O 3.341205 1.491971 2.610092 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.053398 0.543687 0.265246 2 6 0 -1.906222 1.322773 0.138287 3 6 0 -0.569397 -0.654469 -0.258930 4 6 0 -1.726802 -1.431832 -0.117852 5 6 0 -2.962879 -0.843619 0.137889 6 1 0 -4.011580 1.015742 0.464085 7 1 0 -1.974042 2.403607 0.246412 8 1 0 -1.652060 -2.512885 -0.211918 9 1 0 -3.848682 -1.464166 0.240910 10 6 0 0.739601 -1.338508 -0.580177 11 1 0 0.800984 -2.327788 -0.114280 12 1 0 0.888306 -1.460300 -1.660924 13 6 0 0.557235 1.637879 -0.178692 14 1 0 0.368995 2.521567 -0.795802 15 1 0 0.813457 1.975260 0.833960 16 6 0 -0.661371 0.739853 -0.126034 17 16 0 2.220077 -0.393044 -0.013315 18 8 0 1.719115 1.032041 -0.775468 19 8 0 2.104984 -0.246657 1.466990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1525255 0.7359003 0.6232253 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 706.2964484583 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000385 -0.000508 -0.000374 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=151356049. 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) = -858.249274620 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 -0.000032505 0.000065154 -0.000023536 2 6 0.000127986 -0.000100151 0.000032823 3 6 0.000167354 0.000015146 -0.000027791 4 6 0.000045550 0.000033114 0.000036060 5 6 -0.000043477 -0.000033494 0.000052667 6 1 -0.000016250 -0.000007434 0.000009012 7 1 -0.000026181 -0.000018671 0.000019049 8 1 -0.000004767 0.000008668 -0.000003407 9 1 -0.000024371 0.000005531 -0.000007064 10 6 -0.000282376 0.000315039 -0.000048039 11 1 -0.000116059 0.000067079 -0.000021864 12 1 0.000068069 -0.000111696 -0.000027675 13 6 -0.000197086 -0.000091402 0.000078698 14 1 0.000020376 -0.000045503 -0.000188901 15 1 0.000028506 0.000040471 0.000057211 16 6 0.000144051 0.000101746 -0.000035145 17 16 0.000224888 -0.000149995 -0.000662166 18 8 0.000035590 0.000048859 0.000169825 19 8 -0.000119299 -0.000142463 0.000590242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662166 RMS 0.000153861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609617 RMS 0.000087408 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= -1.69D-05 DEPred=-1.23D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 8.4853D-01 1.6852D-01 Trust test= 1.38D+00 RLast= 5.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00383 0.00884 0.01431 0.01606 0.02005 Eigenvalues --- 0.02060 0.02069 0.02086 0.02125 0.02133 Eigenvalues --- 0.02148 0.04429 0.05637 0.06425 0.07485 Eigenvalues --- 0.08337 0.10165 0.11907 0.12421 0.13077 Eigenvalues --- 0.15986 0.15996 0.16003 0.16048 0.17418 Eigenvalues --- 0.19058 0.21990 0.22506 0.23167 0.23794 Eigenvalues --- 0.24648 0.25650 0.31457 0.32309 0.32460 Eigenvalues --- 0.32656 0.32879 0.33801 0.34671 0.34881 Eigenvalues --- 0.34972 0.34993 0.35416 0.40407 0.41067 Eigenvalues --- 0.41910 0.44276 0.45737 0.45935 0.47359 Eigenvalues --- 0.77855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.61305659D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54302 -0.63334 0.02949 0.06082 Iteration 1 RMS(Cart)= 0.00569535 RMS(Int)= 0.00001817 Iteration 2 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63148 -0.00007 0.00009 -0.00009 0.00000 2.63148 R2 2.63820 0.00001 0.00000 -0.00007 -0.00007 2.63814 R3 2.05319 -0.00002 -0.00004 0.00000 -0.00004 2.05315 R4 2.05667 -0.00002 -0.00007 -0.00001 -0.00007 2.05660 R5 2.64515 0.00000 -0.00015 0.00007 -0.00009 2.64507 R6 2.64817 -0.00004 0.00007 -0.00017 -0.00009 2.64807 R7 2.85629 0.00012 -0.00008 0.00041 0.00032 2.85661 R8 2.65253 -0.00005 -0.00006 0.00010 0.00004 2.65257 R9 2.63160 -0.00007 -0.00012 0.00013 0.00001 2.63161 R10 2.05547 -0.00001 0.00004 -0.00005 -0.00001 2.05546 R11 2.05306 -0.00002 -0.00002 -0.00002 -0.00004 2.05303 R12 2.06966 -0.00004 -0.00012 0.00011 -0.00001 2.06965 R13 2.07437 -0.00002 0.00032 -0.00019 0.00013 2.07450 R14 3.48809 -0.00029 -0.00078 -0.00060 -0.00138 3.48671 R15 2.06764 -0.00014 -0.00024 -0.00010 -0.00033 2.06731 R16 2.07435 -0.00005 -0.00001 0.00010 0.00009 2.07444 R17 2.86231 0.00010 -0.00032 0.00014 -0.00017 2.86214 R18 2.72091 0.00004 0.00006 -0.00011 -0.00005 2.72086 R19 3.19733 0.00010 0.00169 0.00006 0.00176 3.19909 R20 2.81942 -0.00061 -0.00142 0.00004 -0.00138 2.81804 A1 2.08775 -0.00001 -0.00008 -0.00005 -0.00013 2.08762 A2 2.09454 0.00001 -0.00001 0.00005 0.00004 2.09458 A3 2.10089 0.00001 0.00008 0.00000 0.00009 2.10098 A4 2.08889 0.00002 0.00007 0.00004 0.00011 2.08900 A5 2.11399 0.00002 -0.00004 0.00008 0.00004 2.11403 A6 2.08031 -0.00004 -0.00003 -0.00012 -0.00015 2.08016 A7 2.07788 0.00002 -0.00016 -0.00011 -0.00027 2.07761 A8 2.07989 0.00002 -0.00017 0.00006 -0.00011 2.07978 A9 2.12518 -0.00004 0.00029 0.00004 0.00033 2.12551 A10 2.11446 0.00000 0.00007 -0.00006 0.00001 2.11448 A11 2.07816 0.00000 0.00025 -0.00013 0.00012 2.07828 A12 2.09057 0.00001 -0.00032 0.00019 -0.00013 2.09043 A13 2.08753 0.00001 0.00004 0.00006 0.00010 2.08763 A14 2.10142 0.00001 0.00016 -0.00011 0.00005 2.10147 A15 2.09423 -0.00001 -0.00020 0.00005 -0.00015 2.09408 A16 1.94648 0.00004 0.00000 0.00015 0.00015 1.94663 A17 1.95712 -0.00010 -0.00084 -0.00025 -0.00108 1.95604 A18 1.97963 0.00020 0.00199 0.00090 0.00289 1.98252 A19 1.88705 -0.00001 -0.00144 0.00023 -0.00121 1.88584 A20 1.86197 -0.00018 0.00024 -0.00115 -0.00091 1.86107 A21 1.82403 0.00003 -0.00005 0.00005 0.00001 1.82404 A22 1.88834 -0.00006 -0.00037 -0.00052 -0.00088 1.88746 A23 1.93910 -0.00006 0.00077 -0.00051 0.00025 1.93936 A24 1.81821 0.00002 0.00038 0.00052 0.00090 1.81910 A25 1.91553 0.00002 -0.00008 0.00013 0.00005 1.91558 A26 1.90004 0.00002 -0.00066 0.00097 0.00032 1.90036 A27 1.99782 0.00006 -0.00007 -0.00057 -0.00064 1.99718 A28 2.08269 -0.00003 0.00017 -0.00010 0.00008 2.08276 A29 2.06595 0.00016 0.00076 0.00054 0.00131 2.06726 A30 2.13286 -0.00013 -0.00098 -0.00046 -0.00144 2.13142 A31 1.62643 -0.00012 -0.00026 0.00022 -0.00002 1.62641 A32 1.86825 0.00004 0.00057 -0.00007 0.00050 1.86875 A33 1.91926 0.00011 0.00089 -0.00031 0.00058 1.91984 A34 1.98955 0.00002 0.00015 -0.00135 -0.00119 1.98836 D1 -3.13187 -0.00001 -0.00033 -0.00015 -0.00048 -3.13234 D2 0.00892 0.00000 -0.00020 -0.00024 -0.00044 0.00848 D3 0.00778 0.00000 -0.00004 0.00007 0.00002 0.00780 D4 -3.13462 0.00000 0.00008 -0.00002 0.00006 -3.13456 D5 -0.00269 0.00001 -0.00076 0.00068 -0.00009 -0.00278 D6 3.13474 0.00000 -0.00050 0.00020 -0.00030 3.13444 D7 3.14085 0.00000 -0.00105 0.00046 -0.00059 3.14026 D8 -0.00490 -0.00001 -0.00079 -0.00002 -0.00080 -0.00570 D9 -0.00510 0.00000 0.00106 -0.00021 0.00086 -0.00425 D10 -3.08559 -0.00001 0.00180 0.00005 0.00186 -3.08373 D11 3.13569 0.00000 0.00118 -0.00029 0.00089 3.13658 D12 0.05520 0.00000 0.00193 -0.00003 0.00190 0.05710 D13 -3.10745 0.00001 0.00195 0.00054 0.00249 -3.10496 D14 0.03295 0.00001 0.00210 0.00000 0.00211 0.03506 D15 0.01108 0.00000 -0.00001 0.00024 0.00023 0.01131 D16 -3.13170 0.00000 0.00014 -0.00030 -0.00015 -3.13186 D17 -0.58986 -0.00004 -0.00112 -0.00426 -0.00539 -0.59524 D18 1.52939 -0.00008 -0.00359 -0.00403 -0.00762 1.52177 D19 -2.69259 0.00003 -0.00285 -0.00352 -0.00637 -2.69896 D20 2.57542 -0.00003 0.00089 -0.00395 -0.00306 2.57237 D21 -1.58852 -0.00008 -0.00157 -0.00372 -0.00529 -1.59381 D22 0.47269 0.00003 -0.00083 -0.00321 -0.00404 0.46865 D23 -0.00483 0.00001 -0.00094 0.00020 -0.00074 -0.00557 D24 3.07323 0.00002 -0.00165 -0.00003 -0.00168 3.07155 D25 3.11305 0.00000 -0.00296 -0.00011 -0.00307 3.10998 D26 -0.09208 0.00001 -0.00367 -0.00034 -0.00401 -0.09609 D27 -0.00733 -0.00001 0.00087 -0.00068 0.00019 -0.00714 D28 3.13840 0.00000 0.00061 -0.00021 0.00040 3.13880 D29 3.13546 -0.00001 0.00072 -0.00014 0.00057 3.13604 D30 -0.00199 0.00000 0.00045 0.00033 0.00079 -0.00120 D31 -0.90768 0.00000 0.00337 0.00247 0.00584 -0.90184 D32 1.04726 0.00007 0.00433 0.00220 0.00654 1.05380 D33 -3.05759 -0.00006 0.00193 0.00252 0.00445 -3.05314 D34 -1.10265 0.00002 0.00290 0.00226 0.00515 -1.09750 D35 1.22913 0.00002 0.00348 0.00272 0.00620 1.23533 D36 -3.09911 0.00009 0.00445 0.00245 0.00690 -3.09222 D37 -0.83014 0.00009 0.00658 0.00440 0.01098 -0.81916 D38 2.37441 0.00008 0.00730 0.00465 0.01195 2.38636 D39 1.25754 -0.00002 0.00656 0.00352 0.01007 1.26762 D40 -1.82109 -0.00003 0.00728 0.00377 0.01104 -1.81005 D41 -2.88344 0.00006 0.00559 0.00448 0.01007 -2.87336 D42 0.32111 0.00005 0.00631 0.00474 0.01105 0.33216 D43 -3.12686 -0.00005 -0.00485 -0.00409 -0.00895 -3.13580 D44 1.14477 0.00000 -0.00433 -0.00419 -0.00852 1.13625 D45 -1.00580 -0.00008 -0.00368 -0.00470 -0.00838 -1.01418 D46 1.20412 -0.00003 -0.00154 0.00103 -0.00052 1.20360 D47 -0.70568 -0.00004 -0.00223 0.00107 -0.00116 -0.70684 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.026227 0.001800 NO RMS Displacement 0.005694 0.001200 NO Predicted change in Energy=-3.731028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.068456 0.529960 -0.273432 2 6 0 1.925968 1.315046 -0.141278 3 6 0 0.578537 -0.656045 0.250854 4 6 0 1.731211 -1.439386 0.104692 5 6 0 2.970125 -0.857243 -0.151238 6 1 0 4.029005 0.997327 -0.471809 7 1 0 1.999679 2.395896 -0.244891 8 1 0 1.650718 -2.520322 0.195235 9 1 0 3.852024 -1.482564 -0.258591 10 6 0 -0.733039 -1.333975 0.575321 11 1 0 -0.803473 -2.319869 0.103574 12 1 0 -0.874267 -1.463251 1.656273 13 6 0 -0.536508 1.641045 0.179060 14 1 0 -0.340603 2.527683 0.789201 15 1 0 -0.798657 1.974045 -0.833578 16 6 0 0.678254 0.738207 0.122639 17 16 0 -2.213379 -0.379041 0.026649 18 8 0 -1.695915 1.042020 0.787354 19 8 0 -2.114270 -0.230172 -1.453828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392517 0.000000 3 C 2.807344 2.419615 0.000000 4 C 2.410295 2.772242 1.401300 0.000000 5 C 1.396041 2.410229 2.433486 1.392587 0.000000 6 H 1.086481 2.152432 3.893791 3.398496 2.159495 7 H 2.150539 1.088304 3.402904 3.860527 3.396093 8 H 3.396151 3.859929 2.151324 1.087704 2.150979 9 H 2.159734 3.398541 3.414437 2.152135 1.086414 10 C 4.318102 3.821145 1.511655 2.511003 3.803760 11 H 4.822395 4.552187 2.167937 2.683259 4.055151 12 H 4.820967 4.334910 2.176563 3.032572 4.291119 13 C 3.799345 2.504531 2.554428 3.825850 4.318219 14 H 4.091670 2.733792 3.357195 4.527538 4.827325 15 H 4.165778 2.887410 3.160700 4.351102 4.762929 16 C 2.431729 1.399709 1.403681 2.418873 2.805912 17 S 5.367877 4.475748 2.814568 4.085366 5.208554 18 O 4.907820 3.748991 2.888666 4.285860 5.124459 19 O 5.369523 4.520399 3.215357 4.321911 5.285929 6 7 8 9 10 6 H 0.000000 7 H 2.475005 0.000000 8 H 4.298261 4.948200 0.000000 9 H 2.495324 4.298119 2.475610 0.000000 10 C 5.404490 4.696003 2.689644 4.662649 0.000000 11 H 5.889626 5.497047 2.464070 4.744038 1.095214 12 H 5.884323 5.173685 3.102835 5.099500 1.097777 13 C 4.656384 2.679884 4.701190 5.404413 3.007722 14 H 4.798500 2.561959 5.458984 5.895597 3.887436 15 H 4.938742 2.890536 5.220845 5.823022 3.596150 16 C 3.412923 2.151552 3.401318 3.892297 2.547667 17 S 6.411724 5.052115 4.420945 6.171566 1.845087 18 O 5.861927 4.068897 4.923498 6.184428 2.572438 19 O 6.341210 5.028155 4.705246 6.212386 2.691399 11 12 13 14 15 11 H 0.000000 12 H 1.774734 0.000000 13 C 3.970618 3.454402 0.000000 14 H 4.917631 4.118758 1.093974 0.000000 15 H 4.394994 4.245007 1.097746 1.774751 0.000000 16 C 3.398191 3.099802 1.514578 2.164394 2.150096 17 S 2.400117 2.371583 2.629805 3.540878 2.877228 18 O 3.544898 2.776060 1.439818 2.010987 2.073924 19 O 2.917280 3.568028 2.942297 3.972762 2.640856 16 17 18 19 16 C 0.000000 17 S 3.101450 0.000000 18 O 2.484114 1.692883 0.000000 19 O 3.349806 1.491241 2.610822 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056467 0.542578 0.262738 2 6 0 -1.909571 1.322312 0.137246 3 6 0 -0.570351 -0.654440 -0.254517 4 6 0 -1.727481 -1.432414 -0.115054 5 6 0 -2.964523 -0.844778 0.137357 6 1 0 -4.015485 1.014203 0.458428 7 1 0 -1.978341 2.403246 0.243354 8 1 0 -1.651984 -2.513501 -0.208066 9 1 0 -3.849941 -1.465982 0.239517 10 6 0 0.739155 -1.338046 -0.575418 11 1 0 0.802779 -2.325485 -0.105940 12 1 0 0.884134 -1.465249 -1.656120 13 6 0 0.555773 1.636887 -0.172265 14 1 0 0.366751 2.526051 -0.780900 15 1 0 0.815452 1.965980 0.842285 16 6 0 -0.663671 0.739957 -0.123103 17 16 0 2.221970 -0.391893 -0.018283 18 8 0 1.714658 1.033670 -0.777401 19 8 0 2.117583 -0.246332 1.462160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1560966 0.7347156 0.6221119 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 706.1698826677 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000491 -0.000284 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=151356049. 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) = -858.249280489 A.U. after 9 cycles NFock= 9 Conv=0.98D-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 -0.000039558 0.000051865 0.000011223 2 6 0.000070871 -0.000045758 0.000010892 3 6 0.000157670 0.000054862 -0.000020519 4 6 0.000031013 -0.000009240 0.000076202 5 6 -0.000032900 -0.000041848 -0.000006709 6 1 -0.000005743 -0.000005319 -0.000000163 7 1 -0.000018460 0.000003051 0.000000292 8 1 -0.000008927 0.000000469 0.000001247 9 1 -0.000004495 0.000004083 0.000005961 10 6 -0.000161756 0.000058029 0.000037964 11 1 -0.000079109 0.000048149 -0.000075099 12 1 0.000065270 -0.000051589 -0.000029786 13 6 -0.000148601 0.000003397 0.000036758 14 1 0.000019636 -0.000000578 -0.000057711 15 1 -0.000015216 -0.000007531 0.000044168 16 6 0.000015204 -0.000012821 -0.000052181 17 16 0.000147555 0.000061352 0.000208257 18 8 0.000002644 -0.000096519 -0.000054606 19 8 0.000004903 -0.000014052 -0.000136191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208257 RMS 0.000064305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133040 RMS 0.000035884 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= -5.87D-06 DEPred=-3.73D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 8.4853D-01 1.1239D-01 Trust test= 1.57D+00 RLast= 3.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00256 0.00766 0.01430 0.01601 0.02051 Eigenvalues --- 0.02064 0.02083 0.02118 0.02134 0.02145 Eigenvalues --- 0.02161 0.04507 0.05656 0.06478 0.07362 Eigenvalues --- 0.08416 0.10153 0.11927 0.12362 0.12717 Eigenvalues --- 0.15992 0.15999 0.16014 0.16061 0.16922 Eigenvalues --- 0.19086 0.21983 0.22418 0.22663 0.23930 Eigenvalues --- 0.24630 0.25875 0.31449 0.32435 0.32608 Eigenvalues --- 0.32708 0.32836 0.33283 0.34790 0.34927 Eigenvalues --- 0.34960 0.35024 0.35141 0.40193 0.41067 Eigenvalues --- 0.42276 0.44446 0.45852 0.45934 0.47109 Eigenvalues --- 0.85426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17604362D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.93811 -1.15180 0.16600 0.08587 -0.03818 Iteration 1 RMS(Cart)= 0.00532011 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63148 -0.00004 -0.00011 0.00006 -0.00005 2.63142 R2 2.63814 0.00004 0.00005 -0.00005 0.00001 2.63814 R3 2.05315 -0.00001 -0.00004 0.00001 -0.00003 2.05312 R4 2.05660 0.00000 -0.00003 0.00001 -0.00002 2.05657 R5 2.64507 0.00000 -0.00003 -0.00003 -0.00006 2.64501 R6 2.64807 -0.00002 -0.00015 0.00008 -0.00006 2.64801 R7 2.85661 0.00007 0.00040 0.00016 0.00057 2.85718 R8 2.65257 -0.00003 0.00002 -0.00002 0.00000 2.65258 R9 2.63161 -0.00004 -0.00004 -0.00002 -0.00005 2.63156 R10 2.05546 0.00000 -0.00001 0.00000 0.00000 2.05546 R11 2.05303 -0.00001 -0.00005 0.00003 -0.00002 2.05301 R12 2.06965 -0.00001 0.00003 -0.00002 0.00000 2.06966 R13 2.07450 -0.00003 -0.00013 0.00014 0.00002 2.07451 R14 3.48671 -0.00013 -0.00109 -0.00006 -0.00115 3.48556 R15 2.06731 -0.00003 -0.00028 0.00012 -0.00015 2.06716 R16 2.07444 -0.00004 0.00000 -0.00006 -0.00006 2.07438 R17 2.86214 0.00008 0.00014 -0.00011 0.00003 2.86217 R18 2.72086 -0.00006 -0.00014 -0.00022 -0.00036 2.72051 R19 3.19909 -0.00013 0.00056 -0.00013 0.00042 3.19951 R20 2.81804 0.00013 -0.00065 0.00028 -0.00036 2.81767 A1 2.08762 0.00001 -0.00004 0.00005 0.00001 2.08763 A2 2.09458 0.00000 -0.00001 0.00005 0.00003 2.09461 A3 2.10098 -0.00001 0.00005 -0.00009 -0.00004 2.10094 A4 2.08900 0.00002 0.00017 0.00000 0.00017 2.08917 A5 2.11403 0.00000 0.00001 0.00001 0.00002 2.11405 A6 2.08016 -0.00002 -0.00018 -0.00001 -0.00019 2.07997 A7 2.07761 -0.00001 -0.00015 -0.00032 -0.00046 2.07714 A8 2.07978 0.00006 0.00009 0.00002 0.00011 2.07990 A9 2.12551 -0.00005 0.00004 0.00028 0.00032 2.12582 A10 2.11448 -0.00003 -0.00010 0.00002 -0.00008 2.11440 A11 2.07828 0.00001 0.00000 0.00005 0.00005 2.07833 A12 2.09043 0.00002 0.00010 -0.00007 0.00003 2.09046 A13 2.08763 -0.00001 0.00008 -0.00006 0.00002 2.08766 A14 2.10147 0.00000 0.00002 -0.00001 0.00001 2.10147 A15 2.09408 0.00000 -0.00010 0.00007 -0.00003 2.09405 A16 1.94663 0.00003 0.00014 -0.00020 -0.00005 1.94658 A17 1.95604 -0.00004 -0.00054 -0.00028 -0.00083 1.95521 A18 1.98252 0.00003 0.00194 0.00033 0.00226 1.98478 A19 1.88584 0.00001 -0.00042 -0.00010 -0.00053 1.88531 A20 1.86107 -0.00008 -0.00146 -0.00022 -0.00167 1.85939 A21 1.82404 0.00004 0.00021 0.00050 0.00071 1.82475 A22 1.88746 -0.00002 -0.00082 0.00038 -0.00044 1.88702 A23 1.93936 -0.00002 -0.00018 0.00026 0.00008 1.93944 A24 1.81910 0.00002 0.00070 0.00028 0.00099 1.82009 A25 1.91558 0.00002 0.00028 0.00004 0.00032 1.91591 A26 1.90036 -0.00002 0.00043 -0.00049 -0.00006 1.90030 A27 1.99718 0.00001 -0.00044 -0.00043 -0.00088 1.99630 A28 2.08276 -0.00003 -0.00003 -0.00005 -0.00008 2.08269 A29 2.06726 0.00005 0.00086 0.00003 0.00091 2.06816 A30 2.13142 -0.00002 -0.00084 0.00005 -0.00080 2.13062 A31 1.62641 0.00003 0.00013 0.00064 0.00074 1.62715 A32 1.86875 -0.00001 -0.00001 -0.00004 -0.00006 1.86869 A33 1.91984 0.00002 0.00030 -0.00023 0.00007 1.91991 A34 1.98836 -0.00001 -0.00085 -0.00045 -0.00132 1.98704 D1 -3.13234 0.00000 -0.00040 -0.00018 -0.00058 -3.13292 D2 0.00848 0.00000 -0.00034 -0.00010 -0.00044 0.00804 D3 0.00780 0.00000 -0.00002 -0.00018 -0.00020 0.00761 D4 -3.13456 0.00000 0.00005 -0.00011 -0.00006 -3.13462 D5 -0.00278 0.00000 0.00030 -0.00036 -0.00006 -0.00284 D6 3.13444 0.00000 -0.00003 0.00027 0.00025 3.13469 D7 3.14026 0.00000 -0.00008 -0.00036 -0.00045 3.13982 D8 -0.00570 0.00000 -0.00041 0.00027 -0.00014 -0.00584 D9 -0.00425 0.00000 0.00021 0.00009 0.00030 -0.00395 D10 -3.08373 0.00000 0.00033 -0.00058 -0.00024 -3.08398 D11 3.13658 0.00000 0.00027 0.00016 0.00044 3.13702 D12 0.05710 0.00000 0.00040 -0.00051 -0.00011 0.05699 D13 -3.10496 -0.00001 0.00101 -0.00046 0.00055 -3.10440 D14 0.03506 -0.00001 0.00079 0.00013 0.00092 0.03598 D15 0.01131 -0.00001 0.00002 -0.00087 -0.00085 0.01046 D16 -3.13186 0.00000 -0.00020 -0.00028 -0.00048 -3.13234 D17 -0.59524 -0.00007 -0.00513 -0.00363 -0.00876 -0.60400 D18 1.52177 -0.00006 -0.00596 -0.00410 -0.01006 1.51171 D19 -2.69896 -0.00002 -0.00473 -0.00343 -0.00816 -2.70712 D20 2.57237 -0.00008 -0.00411 -0.00320 -0.00731 2.56505 D21 -1.59381 -0.00007 -0.00493 -0.00368 -0.00861 -1.60242 D22 0.46865 -0.00002 -0.00371 -0.00300 -0.00671 0.46194 D23 -0.00557 0.00001 -0.00005 0.00039 0.00034 -0.00523 D24 3.07155 0.00001 -0.00011 0.00108 0.00097 3.07251 D25 3.10998 0.00001 -0.00107 -0.00004 -0.00112 3.10886 D26 -0.09609 0.00001 -0.00114 0.00065 -0.00049 -0.09658 D27 -0.00714 0.00000 -0.00015 0.00086 0.00071 -0.00643 D28 3.13880 0.00000 0.00018 0.00022 0.00041 3.13921 D29 3.13604 0.00000 0.00008 0.00027 0.00034 3.13638 D30 -0.00120 0.00000 0.00040 -0.00037 0.00004 -0.00117 D31 -0.90184 -0.00001 0.00393 0.00242 0.00635 -0.89549 D32 1.05380 0.00002 0.00429 0.00239 0.00668 1.06048 D33 -3.05314 -0.00002 0.00354 0.00261 0.00615 -3.04698 D34 -1.09750 0.00001 0.00389 0.00259 0.00648 -1.09102 D35 1.23533 -0.00001 0.00452 0.00260 0.00713 1.24246 D36 -3.09222 0.00002 0.00488 0.00258 0.00746 -3.08476 D37 -0.81916 0.00003 0.00656 0.00302 0.00958 -0.80958 D38 2.38636 0.00003 0.00666 0.00233 0.00899 2.39535 D39 1.26762 0.00001 0.00561 0.00368 0.00930 1.27691 D40 -1.81005 0.00001 0.00571 0.00300 0.00871 -1.80134 D41 -2.87336 0.00001 0.00608 0.00276 0.00884 -2.86452 D42 0.33216 0.00001 0.00617 0.00208 0.00825 0.34041 D43 -3.13580 -0.00001 -0.00529 -0.00232 -0.00760 3.13978 D44 1.13625 0.00001 -0.00489 -0.00268 -0.00757 1.12868 D45 -1.01418 -0.00002 -0.00528 -0.00206 -0.00733 -1.02151 D46 1.20360 0.00001 -0.00010 0.00005 -0.00006 1.20355 D47 -0.70684 0.00001 -0.00018 -0.00013 -0.00031 -0.70714 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.022071 0.001800 NO RMS Displacement 0.005319 0.001200 NO Predicted change in Energy=-1.667405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.069860 0.530212 -0.270977 2 6 0 1.927257 1.315370 -0.140559 3 6 0 0.579059 -0.655642 0.248833 4 6 0 1.731961 -1.439056 0.105200 5 6 0 2.971250 -0.856986 -0.148925 6 1 0 4.030806 0.997491 -0.467545 7 1 0 2.001120 2.396262 -0.243497 8 1 0 1.651309 -2.519961 0.195945 9 1 0 3.853296 -1.482351 -0.254712 10 6 0 -0.732884 -1.334048 0.572217 11 1 0 -0.805819 -2.316711 0.094146 12 1 0 -0.870157 -1.471038 1.652737 13 6 0 -0.536470 1.640576 0.176126 14 1 0 -0.339078 2.531622 0.779179 15 1 0 -0.803278 1.966632 -0.837520 16 6 0 0.679026 0.738624 0.120945 17 16 0 -2.215267 -0.377287 0.034390 18 8 0 -1.692176 1.043281 0.792662 19 8 0 -2.125950 -0.227629 -1.446437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392489 0.000000 3 C 2.807230 2.419535 0.000000 4 C 2.410290 2.772255 1.401267 0.000000 5 C 1.396044 2.410213 2.433378 1.392559 0.000000 6 H 1.086464 2.152414 3.893661 3.398452 2.159459 7 H 2.150605 1.088292 3.402758 3.860530 3.396133 8 H 3.396153 3.859941 2.151326 1.087702 2.150968 9 H 2.159732 3.398514 3.414327 2.152085 1.086405 10 C 4.318253 3.821494 1.511955 2.510896 3.803715 11 H 4.822777 4.551571 2.168171 2.685281 4.056616 12 H 4.819690 4.336531 2.176246 3.027691 4.287126 13 C 3.799793 2.505194 2.553882 3.825565 4.318284 14 H 4.090150 2.731567 3.359002 4.528767 4.827247 15 H 4.169589 2.892355 3.157109 4.349122 4.763827 16 C 2.431692 1.399679 1.403683 2.418927 2.805903 17 S 5.371161 4.478414 2.816332 4.088151 5.211878 18 O 4.906277 3.747696 2.888009 4.284777 5.123001 19 O 5.380750 4.529309 3.220902 4.331121 5.297270 6 7 8 9 10 6 H 0.000000 7 H 2.475152 0.000000 8 H 4.298219 4.948204 0.000000 9 H 2.495280 4.298176 2.475575 0.000000 10 C 5.404620 4.696316 2.689303 4.662495 0.000000 11 H 5.890023 5.495909 2.467621 4.746074 1.095216 12 H 5.882912 5.176479 3.095202 5.094065 1.097786 13 C 4.657025 2.680767 4.700728 5.404474 3.007300 14 H 4.796223 2.557482 5.460796 5.895499 3.891185 15 H 4.944136 2.898637 5.217525 5.823987 3.589819 16 C 3.412881 2.151398 3.401373 3.892279 2.548157 17 S 6.415245 5.054475 4.423524 6.175128 1.844481 18 O 5.860267 4.067507 4.922566 6.182885 2.573039 19 O 6.353328 5.036325 4.713798 6.224621 2.690680 11 12 13 14 15 11 H 0.000000 12 H 1.774404 0.000000 13 C 3.967290 3.460328 0.000000 14 H 4.918683 4.131154 1.093892 0.000000 15 H 4.383495 4.245400 1.097714 1.774376 0.000000 16 C 3.397139 3.103056 1.514593 2.164405 2.150322 17 S 2.398224 2.371637 2.628729 3.540699 2.871915 18 O 3.544446 2.781590 1.439630 2.011520 2.073694 19 O 2.912113 3.567627 2.940977 3.969854 2.633442 16 17 18 19 16 C 0.000000 17 S 3.103173 0.000000 18 O 2.483267 1.693108 0.000000 19 O 3.355327 1.491047 2.610926 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058545 0.542662 0.260600 2 6 0 -1.911403 1.322255 0.136810 3 6 0 -0.571454 -0.654846 -0.250177 4 6 0 -1.728946 -1.432667 -0.113217 5 6 0 -2.966408 -0.844791 0.136399 6 1 0 -4.017992 1.014444 0.453701 7 1 0 -1.980258 2.403315 0.241435 8 1 0 -1.653357 -2.513798 -0.205619 9 1 0 -3.852079 -1.465869 0.237033 10 6 0 0.738488 -1.339298 -0.568904 11 1 0 0.804283 -2.323199 -0.092347 12 1 0 0.879952 -1.474985 -1.649048 13 6 0 0.555346 1.635547 -0.168139 14 1 0 0.365198 2.528695 -0.770410 15 1 0 0.819213 1.958372 0.847309 16 6 0 -0.664938 0.739670 -0.120135 17 16 0 2.223247 -0.391061 -0.022601 18 8 0 1.710790 1.033539 -0.780568 19 8 0 2.127990 -0.243689 1.458085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1593733 0.7337947 0.6212500 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 706.0907820996 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000337 -0.000422 -0.000122 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=151356049. 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) = -858.249283544 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 -0.000018053 0.000032413 0.000003183 2 6 0.000029108 0.000006202 0.000001368 3 6 0.000042552 0.000071537 0.000005641 4 6 -0.000001849 -0.000028344 0.000032901 5 6 -0.000009072 -0.000023101 0.000001996 6 1 0.000002069 0.000001708 -0.000006764 7 1 -0.000000145 0.000007168 -0.000003491 8 1 -0.000004944 -0.000005188 0.000002999 9 1 0.000003736 0.000002558 0.000008160 10 6 -0.000024926 -0.000067564 0.000037417 11 1 -0.000026721 0.000010291 -0.000063210 12 1 0.000039091 -0.000015494 -0.000012047 13 6 0.000003059 0.000053041 -0.000046708 14 1 0.000003254 -0.000003279 0.000021166 15 1 -0.000018793 -0.000009824 -0.000001159 16 6 -0.000049508 -0.000056161 -0.000011283 17 16 0.000045361 0.000144617 0.000478104 18 8 -0.000059982 -0.000154539 -0.000081678 19 8 0.000045763 0.000033959 -0.000366596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478104 RMS 0.000089866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369019 RMS 0.000044295 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= -3.06D-06 DEPred=-1.67D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 8.4853D-01 1.1074D-01 Trust test= 1.83D+00 RLast= 3.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 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 0.06512 0.07289 Eigenvalues --- 0.08442 0.10119 0.11672 0.12453 0.12654 Eigenvalues --- 0.15979 0.15994 0.16000 0.16067 0.17374 Eigenvalues --- 0.19033 0.21999 0.22562 0.23039 0.24260 Eigenvalues --- 0.24544 0.26219 0.31110 0.31867 0.32452 Eigenvalues --- 0.32606 0.32723 0.33186 0.34815 0.34930 Eigenvalues --- 0.34964 0.35013 0.36041 0.40174 0.41071 Eigenvalues --- 0.42242 0.44410 0.45872 0.46315 0.46882 Eigenvalues --- 0.90511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.19533489D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11886 -1.48501 0.20915 0.21497 -0.05797 Iteration 1 RMS(Cart)= 0.00407291 RMS(Int)= 0.00001023 Iteration 2 RMS(Cart)= 0.00001214 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 2.63142 -0.00001 -0.00008 -0.00001 -0.00008 2.63134 R2 2.63814 0.00003 -0.00001 0.00010 0.00010 2.63824 R3 2.05312 0.00000 -0.00001 0.00001 0.00001 2.05313 R4 2.05657 0.00001 0.00001 0.00001 0.00001 2.05659 R5 2.64501 0.00002 0.00003 0.00005 0.00007 2.64508 R6 2.64801 0.00000 -0.00003 0.00003 0.00000 2.64801 R7 2.85718 0.00001 0.00055 -0.00007 0.00048 2.85766 R8 2.65258 -0.00002 -0.00002 -0.00004 -0.00006 2.65251 R9 2.63156 0.00000 -0.00002 -0.00001 -0.00003 2.63152 R10 2.05546 0.00001 -0.00002 0.00004 0.00002 2.05548 R11 2.05301 0.00000 0.00000 -0.00001 0.00000 2.05301 R12 2.06966 0.00002 0.00003 0.00005 0.00008 2.06973 R13 2.07451 -0.00001 -0.00007 0.00004 -0.00003 2.07448 R14 3.48556 0.00000 -0.00058 0.00018 -0.00040 3.48516 R15 2.06716 0.00001 0.00001 -0.00006 -0.00005 2.06711 R16 2.07438 0.00000 -0.00009 0.00008 -0.00001 2.07437 R17 2.86217 0.00002 0.00012 -0.00017 -0.00005 2.86212 R18 2.72051 0.00000 -0.00036 0.00022 -0.00014 2.72037 R19 3.19951 -0.00018 -0.00055 -0.00021 -0.00076 3.19874 R20 2.81767 0.00037 0.00041 0.00014 0.00054 2.81822 A1 2.08763 0.00001 0.00005 -0.00003 0.00002 2.08765 A2 2.09461 0.00000 0.00006 -0.00004 0.00002 2.09463 A3 2.10094 0.00000 -0.00011 0.00007 -0.00004 2.10090 A4 2.08917 0.00000 0.00010 -0.00003 0.00006 2.08923 A5 2.11405 -0.00001 0.00004 -0.00006 -0.00001 2.11404 A6 2.07997 0.00000 -0.00014 0.00009 -0.00005 2.07992 A7 2.07714 -0.00003 -0.00038 -0.00027 -0.00065 2.07650 A8 2.07990 0.00003 0.00016 -0.00003 0.00012 2.08002 A9 2.12582 0.00000 0.00022 0.00030 0.00052 2.12634 A10 2.11440 -0.00002 -0.00007 -0.00002 -0.00009 2.11430 A11 2.07833 0.00001 -0.00006 0.00006 0.00000 2.07833 A12 2.09046 0.00002 0.00013 -0.00004 0.00009 2.09055 A13 2.08766 0.00000 -0.00002 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 1.94658 0.00002 -0.00013 -0.00010 -0.00022 1.94636 A17 1.95521 -0.00001 -0.00034 -0.00017 -0.00051 1.95470 A18 1.98478 -0.00005 0.00098 0.00023 0.00120 1.98598 A19 1.88531 0.00001 0.00012 -0.00010 0.00003 1.88534 A20 1.85939 0.00000 -0.00152 0.00002 -0.00149 1.85790 A21 1.82475 0.00003 0.00085 0.00012 0.00098 1.82573 A22 1.88702 0.00001 -0.00007 0.00025 0.00017 1.88719 A23 1.93944 0.00000 -0.00025 0.00006 -0.00018 1.93925 A24 1.82009 0.00000 0.00066 -0.00037 0.00029 1.82038 A25 1.91591 0.00001 0.00031 0.00030 0.00061 1.91651 A26 1.90030 -0.00001 0.00008 -0.00001 0.00008 1.90038 A27 1.99630 -0.00002 -0.00069 -0.00024 -0.00093 1.99537 A28 2.08269 -0.00001 -0.00015 0.00009 -0.00005 2.08263 A29 2.06816 -0.00001 0.00034 -0.00006 0.00028 2.06844 A30 2.13062 0.00002 -0.00013 -0.00004 -0.00017 2.13045 A31 1.62715 0.00006 0.00098 0.00022 0.00119 1.62835 A32 1.86869 -0.00003 -0.00026 -0.00031 -0.00058 1.86812 A33 1.91991 -0.00002 -0.00025 0.00001 -0.00024 1.91967 A34 1.98704 -0.00001 -0.00104 0.00032 -0.00073 1.98632 D1 -3.13292 0.00000 -0.00038 -0.00029 -0.00067 -3.13359 D2 0.00804 0.00000 -0.00029 -0.00028 -0.00056 0.00748 D3 0.00761 0.00000 -0.00022 -0.00011 -0.00032 0.00728 D4 -3.13462 0.00000 -0.00012 -0.00009 -0.00022 -3.13483 D5 -0.00284 0.00000 0.00018 0.00047 0.00065 -0.00219 D6 3.13469 0.00000 0.00051 0.00015 0.00066 3.13535 D7 3.13982 0.00001 0.00002 0.00029 0.00030 3.14012 D8 -0.00584 0.00001 0.00035 -0.00003 0.00031 -0.00553 D9 -0.00395 0.00000 -0.00023 0.00003 -0.00020 -0.00415 D10 -3.08398 0.00001 -0.00132 0.00017 -0.00115 -3.08513 D11 3.13702 -0.00001 -0.00013 0.00004 -0.00009 3.13693 D12 0.05699 0.00000 -0.00123 0.00018 -0.00104 0.05594 D13 -3.10440 0.00000 -0.00065 0.00021 -0.00043 -3.10483 D14 0.03598 -0.00001 -0.00021 -0.00004 -0.00025 0.03573 D15 0.01046 0.00000 -0.00096 0.00018 -0.00078 0.00968 D16 -3.13234 0.00000 -0.00052 -0.00007 -0.00060 -3.13294 D17 -0.60400 -0.00005 -0.00750 -0.00095 -0.00845 -0.61245 D18 1.51171 -0.00003 -0.00767 -0.00126 -0.00893 1.50278 D19 -2.70712 -0.00003 -0.00613 -0.00107 -0.00719 -2.71431 D20 2.56505 -0.00006 -0.00718 -0.00090 -0.00809 2.55697 D21 -1.60242 -0.00003 -0.00735 -0.00122 -0.00857 -1.61099 D22 0.46194 -0.00004 -0.00581 -0.00102 -0.00683 0.45511 D23 -0.00523 0.00000 0.00084 0.00002 0.00086 -0.00436 D24 3.07251 -0.00001 0.00199 -0.00012 0.00186 3.07438 D25 3.10886 0.00000 0.00051 -0.00003 0.00048 3.10935 D26 -0.09658 0.00000 0.00166 -0.00017 0.00149 -0.09510 D27 -0.00643 0.00000 0.00044 -0.00042 0.00002 -0.00641 D28 3.13921 0.00000 0.00012 -0.00010 0.00001 3.13922 D29 3.13638 0.00000 0.00001 -0.00017 -0.00016 3.13622 D30 -0.00117 0.00000 -0.00032 0.00015 -0.00017 -0.00134 D31 -0.89549 0.00001 0.00426 0.00133 0.00560 -0.88990 D32 1.06048 0.00000 0.00429 0.00136 0.00566 1.06613 D33 -3.04698 0.00001 0.00489 0.00129 0.00618 -3.04080 D34 -1.09102 0.00001 0.00492 0.00133 0.00624 -1.08477 D35 1.24246 -0.00001 0.00500 0.00134 0.00635 1.24880 D36 -3.08476 -0.00002 0.00503 0.00137 0.00641 -3.07835 D37 -0.80958 -0.00001 0.00509 0.00014 0.00522 -0.80436 D38 2.39535 -0.00001 0.00396 0.00028 0.00424 2.39959 D39 1.27691 0.00001 0.00504 0.00067 0.00571 1.28262 D40 -1.80134 0.00002 0.00392 0.00081 0.00473 -1.79661 D41 -2.86452 -0.00001 0.00489 0.00073 0.00561 -2.85891 D42 0.34041 0.00000 0.00376 0.00087 0.00463 0.34504 D43 3.13978 0.00001 -0.00390 -0.00024 -0.00414 3.13563 D44 1.12868 0.00000 -0.00418 -0.00034 -0.00452 1.12417 D45 -1.02151 0.00000 -0.00416 -0.00056 -0.00471 -1.02622 D46 1.20355 0.00002 0.00033 -0.00047 -0.00013 1.20341 D47 -0.70714 0.00003 0.00027 -0.00022 0.00005 -0.70709 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017140 0.001800 NO RMS Displacement 0.004073 0.001200 NO Predicted change in Energy=-6.097203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.070576 0.530383 -0.269880 2 6 0 1.927806 1.315506 -0.141191 3 6 0 0.579376 -0.655393 0.247774 4 6 0 1.732592 -1.438806 0.106687 5 6 0 2.972083 -0.856745 -0.146372 6 1 0 4.031672 0.997582 -0.465921 7 1 0 2.001641 2.396358 -0.244634 8 1 0 1.651942 -2.519641 0.198421 9 1 0 3.854434 -1.482003 -0.250211 10 6 0 -0.732798 -1.334650 0.569608 11 1 0 -0.807628 -2.314046 0.085076 12 1 0 -0.867118 -1.478856 1.649543 13 6 0 -0.536325 1.640524 0.174247 14 1 0 -0.337516 2.533813 0.773456 15 1 0 -0.806642 1.962617 -0.839731 16 6 0 0.679316 0.738793 0.119358 17 16 0 -2.216436 -0.375446 0.040390 18 8 0 -1.689342 1.044253 0.796609 19 8 0 -2.133767 -0.224883 -1.441021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392444 0.000000 3 C 2.807153 2.419503 0.000000 4 C 2.410334 2.772325 1.401266 0.000000 5 C 1.396095 2.410232 2.433298 1.392542 0.000000 6 H 1.086468 2.152389 3.893588 3.398476 2.159483 7 H 2.150609 1.088298 3.402717 3.860608 3.396188 8 H 3.396244 3.860024 2.151338 1.087714 2.151018 9 H 2.159750 3.398506 3.414276 2.152082 1.086404 10 C 4.318419 3.821960 1.512207 2.510636 3.803573 11 H 4.822575 4.550543 2.168267 2.686862 4.057525 12 H 4.819405 4.338985 2.176096 3.023326 4.283900 13 C 3.799920 2.505409 2.553709 3.825548 4.318342 14 H 4.088688 2.729933 3.359772 4.528977 4.826533 15 H 4.172390 2.895499 3.155580 4.348918 4.765324 16 C 2.431680 1.399718 1.403650 2.418986 2.805911 17 S 5.373015 4.479624 2.817436 4.090226 5.214140 18 O 4.904924 3.746572 2.887403 4.283831 5.121708 19 O 5.387688 4.534174 3.224673 4.337942 5.305193 6 7 8 9 10 6 H 0.000000 7 H 2.475191 0.000000 8 H 4.298292 4.948296 0.000000 9 H 2.495253 4.298204 2.475668 0.000000 10 C 5.404794 4.696868 2.688674 4.662244 0.000000 11 H 5.889762 5.494415 2.470749 4.747582 1.095256 12 H 5.882693 5.180248 3.087823 5.089414 1.097770 13 C 4.657229 2.681047 4.700645 5.404545 3.007752 14 H 4.794358 2.554810 5.461319 5.894669 3.893945 15 H 4.947757 2.903226 5.216611 5.825682 3.586594 16 C 3.412890 2.151407 3.401418 3.892287 2.548717 17 S 6.417196 5.055325 4.425708 6.177733 1.844268 18 O 5.858853 4.066415 4.921722 6.181526 2.574041 19 O 6.360650 5.040223 4.720729 6.233533 2.690153 11 12 13 14 15 11 H 0.000000 12 H 1.774441 0.000000 13 C 3.964868 3.466476 0.000000 14 H 4.919005 4.141199 1.093866 0.000000 15 H 4.375513 4.247809 1.097710 1.774462 0.000000 16 C 3.395880 3.106589 1.514567 2.164229 2.150736 17 S 2.396853 2.372246 2.627704 3.539988 2.868566 18 O 3.544273 2.787406 1.439556 2.011656 2.073683 19 O 2.907270 3.567694 2.939499 3.967472 2.628301 16 17 18 19 16 C 0.000000 17 S 3.103731 0.000000 18 O 2.482441 1.692703 0.000000 19 O 3.358108 1.491336 2.610595 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059621 0.543268 0.259317 2 6 0 -1.912072 1.322393 0.136854 3 6 0 -0.572249 -0.655363 -0.247011 4 6 0 -1.730295 -1.432733 -0.112201 5 6 0 -2.967903 -0.844272 0.135217 6 1 0 -4.019171 1.015428 0.450996 7 1 0 -1.980665 2.403545 0.240772 8 1 0 -1.654946 -2.513912 -0.204377 9 1 0 -3.854067 -1.464903 0.234234 10 6 0 0.737861 -1.341354 -0.562921 11 1 0 0.805096 -2.321497 -0.078787 12 1 0 0.876720 -1.485463 -1.642295 13 6 0 0.555273 1.634526 -0.166220 14 1 0 0.364168 2.529310 -0.765705 15 1 0 0.822310 1.954415 0.849324 16 6 0 -0.665401 0.739238 -0.118005 17 16 0 2.223959 -0.390459 -0.025674 18 8 0 1.708149 1.032594 -0.783372 19 8 0 2.134808 -0.240569 1.455429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1615697 0.7332389 0.6207147 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 706.0441637131 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000492 -0.000286 -0.000029 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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 0.000007016 -0.000000629 0.000010164 2 6 -0.000000495 0.000010552 -0.000003004 3 6 -0.000051704 0.000042170 0.000001279 4 6 0.000009780 -0.000010434 0.000012655 5 6 -0.000000863 -0.000000311 -0.000011117 6 1 0.000001429 0.000000791 0.000000578 7 1 0.000002555 -0.000000526 0.000001140 8 1 0.000003548 0.000000744 -0.000000563 9 1 0.000003559 -0.000000047 0.000000386 10 6 0.000037145 -0.000049430 -0.000000555 11 1 0.000002759 0.000001812 -0.000010272 12 1 0.000007467 -0.000001413 0.000005761 13 6 0.000101768 0.000052368 -0.000041873 14 1 -0.000007526 0.000002798 0.000017954 15 1 -0.000015051 -0.000015771 0.000001690 16 6 -0.000027276 -0.000029861 -0.000001410 17 16 -0.000007573 0.000088889 0.000177852 18 8 -0.000084174 -0.000107902 -0.000027051 19 8 0.000017636 0.000016200 -0.000133612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177852 RMS 0.000042738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134071 RMS 0.000019316 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= -1.45D-06 DEPred=-6.10D-07 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.4853D-01 8.7282D-02 Trust test= 2.39D+00 RLast= 2.91D-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 0.01947 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 0.12748 Eigenvalues --- 0.15977 0.15995 0.16000 0.16075 0.17583 Eigenvalues --- 0.19012 0.21996 0.22586 0.23295 0.23945 Eigenvalues --- 0.24561 0.25729 0.30967 0.31539 0.32448 Eigenvalues --- 0.32640 0.32764 0.33225 0.34723 0.34897 Eigenvalues --- 0.34971 0.35004 0.35398 0.40179 0.41074 Eigenvalues --- 0.42273 0.44378 0.45869 0.46174 0.47226 Eigenvalues --- 0.77712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.97981447D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32800 -0.41877 0.00458 0.12267 -0.03648 Iteration 1 RMS(Cart)= 0.00069907 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63134 0.00001 0.00000 0.00000 0.00000 2.63133 R2 2.63824 0.00000 0.00003 -0.00002 0.00000 2.63824 R3 2.05313 0.00000 0.00001 0.00000 0.00000 2.05313 R4 2.05659 0.00000 0.00001 -0.00001 0.00000 2.05658 R5 2.64508 0.00001 0.00002 0.00003 0.00005 2.64513 R6 2.64801 0.00002 0.00001 0.00005 0.00006 2.64807 R7 2.85766 -0.00002 0.00005 -0.00003 0.00002 2.85768 R8 2.65251 -0.00002 -0.00001 -0.00005 -0.00006 2.65246 R9 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R10 2.05548 0.00000 0.00001 -0.00001 0.00000 2.05548 R11 2.05301 0.00000 0.00001 0.00000 0.00001 2.05301 R12 2.06973 0.00000 0.00003 -0.00002 0.00000 2.06974 R13 2.07448 0.00001 0.00000 0.00001 0.00002 2.07450 R14 3.48516 0.00003 0.00007 0.00007 0.00014 3.48530 R15 2.06711 0.00001 0.00003 -0.00001 0.00002 2.06713 R16 2.07437 0.00000 0.00001 -0.00003 -0.00002 2.07435 R17 2.86212 -0.00002 -0.00004 -0.00004 -0.00008 2.86203 R18 2.72037 0.00007 0.00000 0.00021 0.00021 2.72057 R19 3.19874 -0.00009 -0.00027 -0.00018 -0.00045 3.19829 R20 2.81822 0.00013 0.00026 0.00002 0.00027 2.81849 A1 2.08765 0.00000 0.00001 -0.00003 -0.00002 2.08763 A2 2.09463 0.00000 0.00000 0.00002 0.00002 2.09465 A3 2.10090 0.00000 -0.00001 0.00001 0.00000 2.10090 A4 2.08923 0.00000 -0.00001 -0.00001 -0.00002 2.08921 A5 2.11404 0.00000 -0.00001 0.00003 0.00002 2.11405 A6 2.07992 0.00000 0.00002 -0.00001 0.00001 2.07992 A7 2.07650 -0.00002 -0.00016 -0.00003 -0.00019 2.07630 A8 2.08002 -0.00001 0.00002 -0.00006 -0.00003 2.07999 A9 2.12634 0.00002 0.00014 0.00008 0.00022 2.12657 A10 2.11430 0.00000 -0.00002 0.00005 0.00003 2.11433 A11 2.07833 0.00000 0.00001 0.00000 0.00000 2.07834 A12 2.09055 0.00000 0.00001 -0.00004 -0.00003 2.09052 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 1.94636 0.00000 -0.00007 0.00002 -0.00006 1.94631 A17 1.95470 0.00000 -0.00007 -0.00002 -0.00009 1.95461 A18 1.98598 -0.00003 0.00004 0.00000 0.00004 1.98602 A19 1.88534 0.00000 0.00009 -0.00001 0.00008 1.88542 A20 1.85790 0.00002 -0.00016 -0.00003 -0.00020 1.85770 A21 1.82573 0.00001 0.00019 0.00005 0.00024 1.82597 A22 1.88719 0.00001 0.00019 0.00002 0.00021 1.88740 A23 1.93925 0.00001 0.00000 0.00008 0.00008 1.93934 A24 1.82038 0.00000 -0.00004 0.00001 -0.00004 1.82034 A25 1.91651 0.00001 0.00014 0.00001 0.00015 1.91666 A26 1.90038 -0.00001 -0.00004 -0.00012 -0.00016 1.90022 A27 1.99537 -0.00001 -0.00022 -0.00001 -0.00023 1.99514 A28 2.08263 0.00000 0.00000 0.00002 0.00001 2.08265 A29 2.06844 -0.00001 -0.00005 0.00003 -0.00002 2.06842 A30 2.13045 0.00000 0.00007 -0.00004 0.00003 2.13048 A31 1.62835 0.00002 0.00027 0.00001 0.00029 1.62863 A32 1.86812 -0.00001 -0.00019 0.00000 -0.00019 1.86793 A33 1.91967 -0.00001 -0.00016 0.00006 -0.00010 1.91957 A34 1.98632 0.00000 -0.00010 0.00007 -0.00003 1.98629 D1 -3.13359 0.00000 -0.00013 0.00005 -0.00007 -3.13367 D2 0.00748 0.00000 -0.00011 0.00012 0.00000 0.00748 D3 0.00728 0.00000 -0.00008 -0.00005 -0.00012 0.00716 D4 -3.13483 0.00000 -0.00007 0.00002 -0.00005 -3.13488 D5 -0.00219 0.00000 0.00016 -0.00023 -0.00007 -0.00226 D6 3.13535 0.00000 0.00018 -0.00010 0.00008 3.13543 D7 3.14012 0.00000 0.00011 -0.00013 -0.00002 3.14010 D8 -0.00553 0.00000 0.00013 0.00000 0.00013 -0.00540 D9 -0.00415 0.00000 -0.00008 0.00001 -0.00007 -0.00421 D10 -3.08513 0.00000 -0.00030 -0.00007 -0.00037 -3.08550 D11 3.13693 0.00000 -0.00006 0.00007 0.00001 3.13694 D12 0.05594 0.00000 -0.00028 -0.00001 -0.00029 0.05565 D13 -3.10483 0.00000 -0.00023 0.00002 -0.00021 -3.10505 D14 0.03573 0.00000 -0.00018 0.00010 -0.00008 0.03565 D15 0.00968 0.00000 -0.00018 -0.00008 -0.00027 0.00941 D16 -3.13294 0.00000 -0.00013 -0.00001 -0.00014 -3.13307 D17 -0.61245 -0.00001 -0.00147 -0.00018 -0.00165 -0.61410 D18 1.50278 -0.00001 -0.00145 -0.00020 -0.00165 1.50113 D19 -2.71431 -0.00001 -0.00122 -0.00015 -0.00138 -2.71569 D20 2.55697 -0.00001 -0.00151 -0.00007 -0.00159 2.55538 D21 -1.61099 0.00000 -0.00150 -0.00009 -0.00159 -1.61258 D22 0.45511 -0.00001 -0.00127 -0.00004 -0.00132 0.45379 D23 -0.00436 0.00000 0.00022 -0.00003 0.00020 -0.00417 D24 3.07438 0.00000 0.00044 0.00006 0.00051 3.07488 D25 3.10935 0.00000 0.00027 -0.00014 0.00013 3.10948 D26 -0.09510 -0.00001 0.00049 -0.00005 0.00044 -0.09466 D27 -0.00641 0.00000 -0.00001 0.00021 0.00021 -0.00620 D28 3.13922 0.00000 -0.00003 0.00009 0.00006 3.13928 D29 3.13622 0.00000 -0.00006 0.00013 0.00007 3.13629 D30 -0.00134 0.00000 -0.00009 0.00001 -0.00008 -0.00141 D31 -0.88990 0.00000 0.00092 0.00010 0.00101 -0.88888 D32 1.06613 0.00000 0.00081 0.00016 0.00097 1.06711 D33 -3.04080 0.00001 0.00111 0.00010 0.00120 -3.03960 D34 -1.08477 0.00000 0.00100 0.00016 0.00116 -1.08361 D35 1.24880 -0.00001 0.00099 0.00010 0.00109 1.24989 D36 -3.07835 -0.00001 0.00088 0.00017 0.00105 -3.07730 D37 -0.80436 -0.00001 0.00049 0.00016 0.00065 -0.80371 D38 2.39959 -0.00001 0.00026 0.00008 0.00034 2.39994 D39 1.28262 0.00001 0.00080 0.00026 0.00106 1.28368 D40 -1.79661 0.00001 0.00058 0.00017 0.00075 -1.79586 D41 -2.85891 -0.00001 0.00069 0.00010 0.00079 -2.85812 D42 0.34504 -0.00001 0.00047 0.00001 0.00048 0.34552 D43 3.13563 0.00000 -0.00047 -0.00009 -0.00057 3.13507 D44 1.12417 0.00000 -0.00065 -0.00007 -0.00072 1.12345 D45 -1.02622 0.00001 -0.00063 0.00001 -0.00062 -1.02684 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 0.003138 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-7.596233D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.070684 0.530399 -0.269729 2 6 0 1.927862 1.315505 -0.141422 3 6 0 0.579349 -0.655326 0.247624 4 6 0 1.732677 -1.438728 0.107072 5 6 0 2.972194 -0.856707 -0.145951 6 1 0 4.031804 0.997571 -0.465728 7 1 0 2.001714 2.396341 -0.245008 8 1 0 1.652071 -2.519541 0.199078 9 1 0 3.854602 -1.481955 -0.249419 10 6 0 -0.732771 -1.334850 0.569174 11 1 0 -0.807863 -2.313620 0.083415 12 1 0 -0.866550 -1.480361 1.649011 13 6 0 -0.536235 1.640591 0.173950 14 1 0 -0.337264 2.534154 0.772715 15 1 0 -0.807258 1.962027 -0.840036 16 6 0 0.679312 0.738811 0.119014 17 16 0 -2.216629 -0.375042 0.041409 18 8 0 -1.688924 1.044366 0.797216 19 8 0 -2.134907 -0.224277 -1.440179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392442 0.000000 3 C 2.807196 2.419509 0.000000 4 C 2.410332 2.772300 1.401299 0.000000 5 C 1.396096 2.410219 2.433345 1.392541 0.000000 6 H 1.086470 2.152400 3.893634 3.398476 2.159485 7 H 2.150592 1.088296 3.402717 3.860582 3.396169 8 H 3.396230 3.859998 2.151369 1.087713 2.150997 9 H 2.159748 3.398496 3.414330 2.152096 1.086409 10 C 4.318470 3.822081 1.512219 2.510531 3.803524 11 H 4.822476 4.550307 2.168238 2.687069 4.057590 12 H 4.819391 4.339500 2.176050 3.022465 4.283316 13 C 3.799900 2.505378 2.553662 3.825525 4.318322 14 H 4.088500 2.729753 3.359863 4.528965 4.826427 15 H 4.172918 2.896021 3.155348 4.348956 4.765635 16 C 2.431711 1.399744 1.403621 2.418966 2.805921 17 S 5.373296 4.479753 2.817548 4.090570 5.214498 18 O 4.904732 3.746425 2.887224 4.283621 5.121490 19 O 5.388661 4.534732 3.225162 4.339019 5.306362 6 7 8 9 10 6 H 0.000000 7 H 2.475185 0.000000 8 H 4.298276 4.948268 0.000000 9 H 2.495244 4.298185 2.475657 0.000000 10 C 5.404848 4.697029 2.688482 4.662159 0.000000 11 H 5.889645 5.494116 2.471246 4.747738 1.095258 12 H 5.882699 5.181029 3.086366 5.088547 1.097779 13 C 4.657214 2.681020 4.700639 5.404533 3.008002 14 H 4.794120 2.554520 5.461350 5.894542 3.894489 15 H 4.948414 2.903965 5.216561 5.826043 3.586198 16 C 3.412929 2.151433 3.401401 3.892301 2.548860 17 S 6.417489 5.055394 4.426124 6.178161 1.844343 18 O 5.858664 4.066309 4.921529 6.181296 2.574276 19 O 6.361666 5.040605 4.721928 6.234892 2.690140 11 12 13 14 15 11 H 0.000000 12 H 1.774502 0.000000 13 C 3.964563 3.467744 0.000000 14 H 4.919096 4.142990 1.093876 0.000000 15 H 4.374233 4.248400 1.097699 1.774596 0.000000 16 C 3.395627 3.107298 1.514523 2.164257 2.150796 17 S 2.396762 2.372515 2.627559 3.539808 2.867954 18 O 3.544270 2.788566 1.439665 2.011728 2.073651 19 O 2.906499 3.567853 2.939200 3.967034 2.627308 16 17 18 19 16 C 0.000000 17 S 3.103733 0.000000 18 O 2.482309 1.692464 0.000000 19 O 3.358340 1.491480 2.610420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059777 0.543429 0.259064 2 6 0 -1.912117 1.322427 0.136867 3 6 0 -0.572316 -0.655452 -0.246474 4 6 0 -1.730535 -1.432695 -0.112084 5 6 0 -2.968146 -0.844127 0.135058 6 1 0 -4.019333 1.015678 0.450510 7 1 0 -1.980660 2.403594 0.240646 8 1 0 -1.655294 -2.513882 -0.204248 9 1 0 -3.854414 -1.464661 0.233798 10 6 0 0.737713 -1.341879 -0.561829 11 1 0 0.805105 -2.321279 -0.076211 12 1 0 0.876093 -1.487576 -1.641061 13 6 0 0.555239 1.634382 -0.166043 14 1 0 0.364076 2.529300 -0.765328 15 1 0 0.822927 1.953853 0.849449 16 6 0 -0.665407 0.739140 -0.117639 17 16 0 2.224068 -0.390343 -0.026171 18 8 0 1.707795 1.032261 -0.783862 19 8 0 2.135767 -0.239871 1.455069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619171 0.7331600 0.6206397 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 706.0369254461 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 -0.000041 0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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=0.72D-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 -0.000000274 0.000002598 -0.000003621 2 6 0.000001025 0.000001719 0.000003026 3 6 -0.000019495 0.000005112 0.000000938 4 6 0.000007072 0.000000827 -0.000006028 5 6 -0.000002089 -0.000002878 0.000006096 6 1 -0.000000737 0.000001502 0.000002390 7 1 -0.000000541 0.000000116 0.000002959 8 1 0.000000954 -0.000000237 -0.000001681 9 1 -0.000000368 -0.000000303 -0.000000260 10 6 0.000016264 -0.000013439 -0.000003416 11 1 0.000001739 0.000000633 0.000000684 12 1 -0.000001921 0.000000070 -0.000001028 13 6 0.000054075 0.000021804 -0.000025463 14 1 -0.000007594 -0.000005750 0.000001867 15 1 -0.000005133 -0.000002397 0.000003671 16 6 -0.000002239 -0.000000531 0.000005988 17 16 0.000002101 0.000040481 0.000019450 18 8 -0.000044578 -0.000048626 -0.000000651 19 8 0.000001739 -0.000000700 -0.000004921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054075 RMS 0.000014323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039578 RMS 0.000006027 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=-7.60D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.23D-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 0.01594 0.01966 Eigenvalues --- 0.02060 0.02072 0.02086 0.02125 0.02148 Eigenvalues --- 0.02173 0.04336 0.05718 0.06323 0.07248 Eigenvalues --- 0.07949 0.10160 0.11809 0.12340 0.12571 Eigenvalues --- 0.15913 0.15994 0.16000 0.16002 0.16340 Eigenvalues --- 0.19015 0.21417 0.22026 0.22614 0.23743 Eigenvalues --- 0.24594 0.25262 0.29192 0.31517 0.32460 Eigenvalues --- 0.32471 0.32670 0.32800 0.33553 0.34859 Eigenvalues --- 0.34965 0.34978 0.35035 0.40015 0.41009 Eigenvalues --- 0.41505 0.44206 0.45818 0.45951 0.47202 Eigenvalues --- 0.75506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.45233491D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39741 -0.39130 -0.12418 0.19348 -0.07541 Iteration 1 RMS(Cart)= 0.00006986 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63133 0.00000 0.00000 -0.00001 0.00000 2.63133 R2 2.63824 0.00000 0.00000 0.00001 0.00001 2.63825 R3 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R4 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R5 2.64513 0.00000 0.00002 -0.00002 0.00000 2.64514 R6 2.64807 0.00001 0.00002 0.00000 0.00002 2.64810 R7 2.85768 -0.00001 -0.00003 0.00001 -0.00002 2.85765 R8 2.65246 0.00000 -0.00002 0.00001 -0.00001 2.65245 R9 2.63152 0.00000 0.00001 -0.00002 -0.00001 2.63151 R10 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 R11 2.05301 0.00000 0.00000 0.00000 0.00000 2.05302 R12 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R13 2.07450 0.00000 0.00001 -0.00001 0.00000 2.07451 R14 3.48530 0.00001 0.00008 0.00000 0.00009 3.48539 R15 2.06713 -0.00001 0.00000 -0.00002 -0.00002 2.06711 R16 2.07435 0.00000 0.00001 -0.00002 -0.00001 2.07434 R17 2.86203 -0.00001 -0.00005 0.00000 -0.00005 2.86198 R18 2.72057 0.00004 0.00012 0.00004 0.00016 2.72073 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 2.08763 0.00000 -0.00002 0.00001 -0.00001 2.08763 A2 2.09465 0.00000 0.00001 -0.00001 0.00000 2.09465 A3 2.10090 0.00000 0.00001 0.00000 0.00001 2.10091 A4 2.08921 0.00000 -0.00002 0.00002 0.00000 2.08921 A5 2.11405 0.00000 0.00001 -0.00001 0.00000 2.11405 A6 2.07992 0.00000 0.00001 -0.00002 0.00000 2.07992 A7 2.07630 0.00000 -0.00005 0.00001 -0.00003 2.07627 A8 2.07999 0.00000 -0.00003 0.00000 -0.00003 2.07996 A9 2.12657 0.00001 0.00008 -0.00002 0.00006 2.12663 A10 2.11433 0.00000 0.00002 0.00000 0.00002 2.11435 A11 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A12 2.09052 0.00000 -0.00002 0.00001 -0.00002 2.09050 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 1.94631 0.00000 -0.00001 0.00002 0.00001 1.94632 A17 1.95461 0.00000 -0.00002 0.00001 -0.00001 1.95460 A18 1.98602 0.00000 -0.00003 0.00000 -0.00003 1.98599 A19 1.88542 0.00000 0.00000 0.00001 0.00001 1.88543 A20 1.85770 0.00000 0.00004 -0.00001 0.00003 1.85773 A21 1.82597 0.00000 0.00002 -0.00003 -0.00001 1.82596 A22 1.88740 0.00000 0.00007 -0.00001 0.00006 1.88746 A23 1.93934 0.00001 0.00004 0.00003 0.00008 1.93941 A24 1.82034 0.00000 -0.00006 -0.00002 -0.00008 1.82027 A25 1.91666 0.00001 0.00003 0.00004 0.00007 1.91673 A26 1.90022 0.00000 -0.00003 -0.00005 -0.00008 1.90014 A27 1.99514 0.00000 -0.00004 -0.00001 -0.00005 1.99509 A28 2.08265 0.00000 0.00002 0.00000 0.00002 2.08267 A29 2.06842 0.00000 -0.00002 0.00000 -0.00002 2.06840 A30 2.13048 0.00000 -0.00001 0.00000 -0.00001 2.13047 A31 1.62863 0.00000 0.00003 0.00001 0.00004 1.62868 A32 1.86793 0.00000 -0.00003 -0.00001 -0.00004 1.86788 A33 1.91957 0.00000 -0.00001 0.00001 0.00000 1.91958 A34 1.98629 0.00000 0.00005 -0.00002 0.00003 1.98632 D1 -3.13367 0.00000 0.00000 -0.00003 -0.00003 -3.13369 D2 0.00748 0.00000 0.00002 -0.00007 -0.00005 0.00743 D3 0.00716 0.00000 -0.00003 0.00004 0.00001 0.00717 D4 -3.13488 0.00000 -0.00001 0.00000 -0.00001 -3.13488 D5 -0.00226 0.00000 -0.00002 0.00008 0.00005 -0.00221 D6 3.13543 0.00000 -0.00002 0.00002 0.00001 3.13543 D7 3.14010 0.00000 0.00000 0.00001 0.00001 3.14011 D8 -0.00540 0.00000 0.00001 -0.00005 -0.00004 -0.00543 D9 -0.00421 0.00000 0.00000 0.00003 0.00003 -0.00418 D10 -3.08550 0.00000 0.00002 0.00008 0.00009 -3.08540 D11 3.13694 0.00000 0.00002 -0.00001 0.00001 3.13695 D12 0.05565 0.00000 0.00003 0.00004 0.00007 0.05573 D13 -3.10505 0.00000 0.00004 0.00003 0.00006 -3.10498 D14 0.03565 0.00000 0.00002 0.00002 0.00003 0.03569 D15 0.00941 0.00000 0.00001 0.00002 0.00003 0.00944 D16 -3.13307 0.00000 -0.00001 0.00001 0.00000 -3.13307 D17 -0.61410 0.00000 -0.00008 0.00002 -0.00006 -0.61416 D18 1.50113 0.00000 -0.00010 0.00005 -0.00005 1.50108 D19 -2.71569 0.00000 -0.00011 0.00002 -0.00009 -2.71578 D20 2.55538 0.00000 -0.00005 0.00002 -0.00003 2.55535 D21 -1.61258 0.00000 -0.00007 0.00006 -0.00001 -1.61259 D22 0.45379 0.00000 -0.00008 0.00003 -0.00005 0.45374 D23 -0.00417 0.00000 -0.00001 -0.00001 -0.00002 -0.00419 D24 3.07488 0.00000 -0.00003 -0.00006 -0.00008 3.07480 D25 3.10948 0.00000 -0.00004 -0.00001 -0.00006 3.10942 D26 -0.09466 0.00000 -0.00006 -0.00006 -0.00012 -0.09478 D27 -0.00620 0.00000 0.00001 -0.00006 -0.00005 -0.00625 D28 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D29 3.13629 0.00000 0.00003 -0.00005 -0.00002 3.13627 D30 -0.00141 0.00000 0.00002 0.00001 0.00003 -0.00138 D31 -0.88888 0.00000 0.00013 -0.00003 0.00010 -0.88878 D32 1.06711 0.00000 0.00013 -0.00001 0.00011 1.06722 D33 -3.03960 0.00000 0.00012 -0.00004 0.00008 -3.03952 D34 -1.08361 0.00000 0.00012 -0.00003 0.00010 -1.08351 D35 1.24989 0.00000 0.00010 -0.00003 0.00007 1.24996 D36 -3.07730 0.00000 0.00010 -0.00002 0.00008 -3.07723 D37 -0.80371 -0.00001 -0.00001 0.00000 -0.00001 -0.80372 D38 2.39994 0.00000 0.00000 0.00005 0.00005 2.39999 D39 1.28368 0.00000 0.00012 0.00004 0.00016 1.28384 D40 -1.79586 0.00000 0.00013 0.00009 0.00022 -1.79564 D41 -2.85812 0.00000 0.00007 0.00001 0.00007 -2.85805 D42 0.34552 0.00000 0.00008 0.00006 0.00013 0.34566 D43 3.13507 0.00000 -0.00003 -0.00006 -0.00009 3.13498 D44 1.12345 0.00000 -0.00006 -0.00002 -0.00009 1.12336 D45 -1.02684 0.00000 -0.00004 -0.00004 -0.00008 -1.02692 D46 1.20338 0.00000 -0.00005 0.00001 -0.00003 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 0.000230 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-8.025419D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,16) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4013 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5122 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4036 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3925 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0864 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0953 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0978 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8443 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5145 -DE/DX = 0.0 ! ! R18 R(13,18) 1.4397 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6925 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4915 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6127 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.0146 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.3727 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.7029 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.1262 -DE/DX = 0.0 ! ! A6 A(7,2,16) 119.1708 -DE/DX = 0.0 ! ! A7 A(4,3,10) 118.9633 -DE/DX = 0.0 ! ! A8 A(4,3,16) 119.1745 -DE/DX = 0.0 ! ! A9 A(10,3,16) 121.8432 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1422 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.08 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.7777 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.6149 -DE/DX = 0.0 ! ! A14 A(1,5,9) 120.4024 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.9824 -DE/DX = 0.0 ! ! A16 A(3,10,11) 111.5151 -DE/DX = 0.0 ! ! A17 A(3,10,12) 111.9909 -DE/DX = 0.0 ! ! A18 A(3,10,17) 113.7905 -DE/DX = 0.0 ! ! A19 A(11,10,12) 108.0263 -DE/DX = 0.0 ! ! A20 A(11,10,17) 106.4385 -DE/DX = 0.0 ! ! A21 A(12,10,17) 104.6203 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.1401 -DE/DX = 0.0 ! ! A23 A(14,13,16) 111.1158 -DE/DX = 0.0 ! ! A24 A(14,13,18) 104.2981 -DE/DX = 0.0 ! ! A25 A(15,13,16) 109.8166 -DE/DX = 0.0 ! ! A26 A(15,13,18) 108.8744 -DE/DX = 0.0 ! ! A27 A(16,13,18) 114.3131 -DE/DX = 0.0 ! ! A28 A(2,16,3) 119.3268 -DE/DX = 0.0 ! ! A29 A(2,16,13) 118.5116 -DE/DX = 0.0 ! ! A30 A(3,16,13) 122.0674 -DE/DX = 0.0 ! ! A31 A(10,17,18) 93.3137 -DE/DX = 0.0 ! ! A32 A(10,17,19) 107.0243 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.9835 -DE/DX = 0.0 ! ! A34 A(13,18,17) 113.8058 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -179.5458 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 0.4287 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.4102 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -179.6153 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.1296 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.6467 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.9145 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.3092 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -0.2415 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -176.7859 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 179.7331 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 3.1887 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -177.906 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 2.0427 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 0.5394 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -179.5119 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -35.1854 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 86.0083 -DE/DX = 0.0 ! ! D19 D(4,3,10,17) -155.5977 -DE/DX = 0.0 ! ! D20 D(16,3,10,11) 146.4125 -DE/DX = 0.0 ! ! D21 D(16,3,10,12) -92.3938 -DE/DX = 0.0 ! ! D22 D(16,3,10,17) 26.0002 -DE/DX = 0.0 ! ! D23 D(4,3,16,2) -0.2389 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) 176.1778 -DE/DX = 0.0 ! ! D25 D(10,3,16,2) 178.16 -DE/DX = 0.0 ! ! D26 D(10,3,16,13) -5.4234 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) -0.3553 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.8674 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 179.6963 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.081 -DE/DX = 0.0 ! ! D31 D(3,10,17,18) -50.9292 -DE/DX = 0.0 ! ! D32 D(3,10,17,19) 61.1408 -DE/DX = 0.0 ! ! D33 D(11,10,17,18) -174.1562 -DE/DX = 0.0 ! ! D34 D(11,10,17,19) -62.0863 -DE/DX = 0.0 ! ! D35 D(12,10,17,18) 71.6135 -DE/DX = 0.0 ! ! D36 D(12,10,17,19) -176.3165 -DE/DX = 0.0 ! ! D37 D(14,13,16,2) -46.049 -DE/DX = 0.0 ! ! D38 D(14,13,16,3) 137.5062 -DE/DX = 0.0 ! ! D39 D(15,13,16,2) 73.5496 -DE/DX = 0.0 ! ! D40 D(15,13,16,3) -102.8951 -DE/DX = 0.0 ! ! D41 D(18,13,16,2) -163.7582 -DE/DX = 0.0 ! ! D42 D(18,13,16,3) 19.7971 -DE/DX = 0.0 ! ! D43 D(14,13,18,17) 179.6262 -DE/DX = 0.0 ! ! D44 D(15,13,18,17) 64.3689 -DE/DX = 0.0 ! ! D45 D(16,13,18,17) -58.8337 -DE/DX = 0.0 ! ! D46 D(10,17,18,13) 68.9483 -DE/DX = 0.0 ! ! D47 D(19,17,18,13) -40.5094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.070684 0.530399 -0.269729 2 6 0 1.927862 1.315505 -0.141422 3 6 0 0.579349 -0.655326 0.247624 4 6 0 1.732677 -1.438728 0.107072 5 6 0 2.972194 -0.856707 -0.145951 6 1 0 4.031804 0.997571 -0.465728 7 1 0 2.001714 2.396341 -0.245008 8 1 0 1.652071 -2.519541 0.199078 9 1 0 3.854602 -1.481955 -0.249419 10 6 0 -0.732771 -1.334850 0.569174 11 1 0 -0.807863 -2.313620 0.083415 12 1 0 -0.866550 -1.480361 1.649011 13 6 0 -0.536235 1.640591 0.173950 14 1 0 -0.337264 2.534154 0.772715 15 1 0 -0.807258 1.962027 -0.840036 16 6 0 0.679312 0.738811 0.119014 17 16 0 -2.216629 -0.375042 0.041409 18 8 0 -1.688924 1.044366 0.797216 19 8 0 -2.134907 -0.224277 -1.440179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392442 0.000000 3 C 2.807196 2.419509 0.000000 4 C 2.410332 2.772300 1.401299 0.000000 5 C 1.396096 2.410219 2.433345 1.392541 0.000000 6 H 1.086470 2.152400 3.893634 3.398476 2.159485 7 H 2.150592 1.088296 3.402717 3.860582 3.396169 8 H 3.396230 3.859998 2.151369 1.087713 2.150997 9 H 2.159748 3.398496 3.414330 2.152096 1.086409 10 C 4.318470 3.822081 1.512219 2.510531 3.803524 11 H 4.822476 4.550307 2.168238 2.687069 4.057590 12 H 4.819391 4.339500 2.176050 3.022465 4.283316 13 C 3.799900 2.505378 2.553662 3.825525 4.318322 14 H 4.088500 2.729753 3.359863 4.528965 4.826427 15 H 4.172918 2.896021 3.155348 4.348956 4.765635 16 C 2.431711 1.399744 1.403621 2.418966 2.805921 17 S 5.373296 4.479753 2.817548 4.090570 5.214498 18 O 4.904732 3.746425 2.887224 4.283621 5.121490 19 O 5.388661 4.534732 3.225162 4.339019 5.306362 6 7 8 9 10 6 H 0.000000 7 H 2.475185 0.000000 8 H 4.298276 4.948268 0.000000 9 H 2.495244 4.298185 2.475657 0.000000 10 C 5.404848 4.697029 2.688482 4.662159 0.000000 11 H 5.889645 5.494116 2.471246 4.747738 1.095258 12 H 5.882699 5.181029 3.086366 5.088547 1.097779 13 C 4.657214 2.681020 4.700639 5.404533 3.008002 14 H 4.794120 2.554520 5.461350 5.894542 3.894489 15 H 4.948414 2.903965 5.216561 5.826043 3.586198 16 C 3.412929 2.151433 3.401401 3.892301 2.548860 17 S 6.417489 5.055394 4.426124 6.178161 1.844343 18 O 5.858664 4.066309 4.921529 6.181296 2.574276 19 O 6.361666 5.040605 4.721928 6.234892 2.690140 11 12 13 14 15 11 H 0.000000 12 H 1.774502 0.000000 13 C 3.964563 3.467744 0.000000 14 H 4.919096 4.142990 1.093876 0.000000 15 H 4.374233 4.248400 1.097699 1.774596 0.000000 16 C 3.395627 3.107298 1.514523 2.164257 2.150796 17 S 2.396762 2.372515 2.627559 3.539808 2.867954 18 O 3.544270 2.788566 1.439665 2.011728 2.073651 19 O 2.906499 3.567853 2.939200 3.967034 2.627308 16 17 18 19 16 C 0.000000 17 S 3.103733 0.000000 18 O 2.482309 1.692464 0.000000 19 O 3.358340 1.491480 2.610420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059777 0.543429 0.259064 2 6 0 -1.912117 1.322427 0.136867 3 6 0 -0.572316 -0.655452 -0.246474 4 6 0 -1.730535 -1.432695 -0.112084 5 6 0 -2.968146 -0.844127 0.135058 6 1 0 -4.019333 1.015678 0.450510 7 1 0 -1.980660 2.403594 0.240646 8 1 0 -1.655294 -2.513882 -0.204248 9 1 0 -3.854414 -1.464661 0.233798 10 6 0 0.737713 -1.341879 -0.561829 11 1 0 0.805105 -2.321279 -0.076211 12 1 0 0.876093 -1.487576 -1.641061 13 6 0 0.555239 1.634382 -0.166043 14 1 0 0.364076 2.529300 -0.765328 15 1 0 0.822927 1.953853 0.849449 16 6 0 -0.665407 0.739140 -0.117639 17 16 0 2.224068 -0.390343 -0.026171 18 8 0 1.707795 1.032261 -0.783862 19 8 0 2.135767 -0.239871 1.455069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619171 0.7331600 0.6206397 ********************************************************************** 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 4.857762 0.523191 -0.040886 -0.024966 0.541808 0.358007 2 C 0.523191 5.024865 -0.020935 -0.064161 -0.024829 -0.039363 3 C -0.040886 -0.020935 4.755029 0.523092 -0.021253 0.000970 4 C -0.024966 -0.064161 0.523092 4.974049 0.531002 0.004424 5 C 0.541808 -0.024829 -0.021253 0.531002 4.859052 -0.041498 6 H 0.358007 -0.039363 0.000970 0.004424 -0.041498 0.589268 7 H -0.042318 0.359746 0.004411 0.000696 0.004678 -0.005374 8 H 0.004552 0.000741 -0.044843 0.354343 -0.042759 -0.000189 9 H -0.041421 0.004313 0.003854 -0.039349 0.356959 -0.005139 10 C -0.000317 0.013113 0.255573 -0.071283 0.007347 0.000010 11 H -0.000003 -0.000044 -0.029352 -0.004698 0.000110 0.000000 12 H 0.000051 -0.000217 -0.023290 -0.003340 -0.000145 0.000000 13 C 0.005276 -0.066099 -0.028815 0.009442 -0.000013 -0.000149 14 H -0.000019 -0.002086 0.002296 -0.000092 0.000009 -0.000002 15 H -0.000238 0.000229 -0.004226 -0.000262 0.000060 0.000003 16 C -0.012908 0.466764 0.545415 -0.015080 -0.044155 0.003563 17 S 0.000055 -0.001097 0.004224 0.003054 -0.000241 0.000000 18 O -0.000068 0.002887 -0.025914 0.000009 0.000005 0.000000 19 O 0.000006 -0.000345 0.007199 0.000129 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.042318 0.004552 -0.041421 -0.000317 -0.000003 0.000051 2 C 0.359746 0.000741 0.004313 0.013113 -0.000044 -0.000217 3 C 0.004411 -0.044843 0.003854 0.255573 -0.029352 -0.023290 4 C 0.000696 0.354343 -0.039349 -0.071283 -0.004698 -0.003340 5 C 0.004678 -0.042759 0.356959 0.007347 0.000110 -0.000145 6 H -0.005374 -0.000189 -0.005139 0.000010 0.000000 0.000000 7 H 0.602313 0.000020 -0.000192 -0.000154 0.000003 0.000002 8 H 0.000020 0.602913 -0.005393 -0.009331 0.004988 0.000521 9 H -0.000192 -0.005393 0.590722 -0.000219 -0.000009 0.000000 10 C -0.000154 -0.009331 -0.000219 5.793050 0.344467 0.317297 11 H 0.000003 0.004988 -0.000009 0.344467 0.537362 -0.027019 12 H 0.000002 0.000521 0.000000 0.317297 -0.027019 0.544512 13 C -0.006417 -0.000162 0.000008 -0.047244 -0.000047 0.000908 14 H 0.003780 0.000003 0.000000 -0.000198 0.000004 0.000090 15 H 0.001079 0.000002 0.000000 0.000430 0.000103 -0.000079 16 C -0.051620 0.005208 0.001062 -0.038620 0.003534 -0.002561 17 S 0.000000 0.000174 0.000002 0.055451 -0.023219 -0.005003 18 O 0.000060 0.000002 0.000000 0.007827 0.002598 0.000428 19 O -0.000003 -0.000004 0.000000 -0.052710 0.000533 0.001913 13 14 15 16 17 18 1 C 0.005276 -0.000019 -0.000238 -0.012908 0.000055 -0.000068 2 C -0.066099 -0.002086 0.000229 0.466764 -0.001097 0.002887 3 C -0.028815 0.002296 -0.004226 0.545415 0.004224 -0.025914 4 C 0.009442 -0.000092 -0.000262 -0.015080 0.003054 0.000009 5 C -0.000013 0.000009 0.000060 -0.044155 -0.000241 0.000005 6 H -0.000149 -0.000002 0.000003 0.003563 0.000000 0.000000 7 H -0.006417 0.003780 0.001079 -0.051620 0.000000 0.000060 8 H -0.000162 0.000003 0.000002 0.005208 0.000174 0.000002 9 H 0.000008 0.000000 0.000000 0.001062 0.000002 0.000000 10 C -0.047244 -0.000198 0.000430 -0.038620 0.055451 0.007827 11 H -0.000047 0.000004 0.000103 0.003534 -0.023219 0.002598 12 H 0.000908 0.000090 -0.000079 -0.002561 -0.005003 0.000428 13 C 5.036155 0.370447 0.358189 0.296717 0.019511 0.172926 14 H 0.370447 0.555061 -0.038789 -0.038549 0.005153 -0.031439 15 H 0.358189 -0.038789 0.565307 -0.038312 -0.009337 -0.036038 16 C 0.296717 -0.038549 -0.038312 4.853420 -0.023364 -0.010074 17 S 0.019511 0.005153 -0.009337 -0.023364 14.689729 0.016911 18 O 0.172926 -0.031439 -0.036038 -0.010074 0.016911 8.495135 19 O 0.009022 0.000149 0.011654 -0.008234 0.333021 -0.035050 19 1 C 0.000006 2 C -0.000345 3 C 0.007199 4 C 0.000129 5 C -0.000005 6 H 0.000000 7 H -0.000003 8 H -0.000004 9 H 0.000000 10 C -0.052710 11 H 0.000533 12 H 0.001913 13 C 0.009022 14 H 0.000149 15 H 0.011654 16 C -0.008234 17 S 0.333021 18 O -0.035050 19 O 8.321014 Mulliken charges: 1 1 C -0.127564 2 C -0.176672 3 C 0.137453 4 C -0.177011 5 C -0.126132 6 H 0.135468 7 H 0.129290 8 H 0.129212 9 H 0.134802 10 C -0.574487 11 H 0.190687 12 H 0.195932 13 C -0.129655 14 H 0.174182 15 H 0.190225 16 C 0.107793 17 S 0.934975 18 O -0.560207 19 O -0.588289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007904 2 C -0.047382 3 C 0.137453 4 C -0.047800 5 C 0.008670 10 C -0.187869 13 C 0.234752 16 C 0.107793 17 S 0.934975 18 O -0.560207 19 O -0.588289 Electronic spatial extent (au): = 1843.4720 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= -4.6645 YZ= 2.5930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0251 YY= 8.1760 ZZ= -7.1509 XY= -2.3083 XZ= -4.6645 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= 0.7814 YYZ= 0.9448 XYZ= 3.2113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.2312 YYYY= -519.9113 ZZZZ= -203.2466 XXXY= -0.8621 XXXZ= -28.9379 YYYX= -2.0623 YYYZ= -4.8044 ZZZX= -7.0879 ZZZY= 1.4957 XXYY= -349.9351 XXZZ= -345.9291 YYZZ= -128.4596 XXYZ= 8.2718 YYXZ= 2.6544 ZZXY= -1.0341 N-N= 7.060369254461D+02 E-N=-3.428843600723D+03 KE= 8.525900373331D+02 1\1\GINC-CX1-1-12-1\FOpt\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\24-Nov-2 016\0\\# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=gr id=ultrafine\\Title Card Required\\0,1\C,3.0706837192,0.5303994146,-0. 2697285917\C,1.9278624326,1.3155054668,-0.1414216998\C,0.5793486488,-0 .6553260388,0.247624096\C,1.7326772886,-1.438727552,0.1070724948\C,2.9 721941829,-0.8567067947,-0.145951386\H,4.0318039843,0.9975714431,-0.46 57277192\H,2.0017138423,2.3963407607,-0.2450083186\H,1.652070802,-2.51 95409884,0.199078143\H,3.8546015282,-1.4819551398,-0.2494192176\C,-0.7 327711521,-1.3348497195,0.5691736603\H,-0.807862929,-2.3136195495,0.08 3415128\H,-0.8665502217,-1.4803605858,1.6490112785\C,-0.5362351108,1.6 405909115,0.1739500906\H,-0.3372641301,2.5341539634,0.7727153334\H,-0. 8072584158,1.9620268632,-0.840036066\C,0.6793115169,0.7388107357,0.119 0136972\S,-2.2166289718,-0.3750417401,0.0414092395\O,-1.6889236917,1.0 443662127,0.7972156703\O,-2.1349073226,-0.2242766632,-1.4401788328\\Ve rsion=ES64L-G09RevD.01\State=1-A\HF=-858.2492851\RMSD=7.209e-09\RMSF=1 .432e-05\Dipole=0.9824154,-0.2488548,0.7006984\Quadrupole=-0.7782251,6 .0619302,-5.283705,1.7452155,-3.4999725,-1.9119328\PG=C01 [X(C8H8O2S1) ]\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 25 minutes 55.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 14:41:17 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0706837192,0.5303994146,-0.2697285917 C,0,1.9278624326,1.3155054668,-0.1414216998 C,0,0.5793486488,-0.6553260388,0.247624096 C,0,1.7326772886,-1.438727552,0.1070724948 C,0,2.9721941829,-0.8567067947,-0.145951386 H,0,4.0318039843,0.9975714431,-0.4657277192 H,0,2.0017138423,2.3963407607,-0.2450083186 H,0,1.652070802,-2.5195409884,0.199078143 H,0,3.8546015282,-1.4819551398,-0.2494192176 C,0,-0.7327711521,-1.3348497195,0.5691736603 H,0,-0.807862929,-2.3136195495,0.083415128 H,0,-0.8665502217,-1.4803605858,1.6490112785 C,0,-0.5362351108,1.6405909115,0.1739500906 H,0,-0.3372641301,2.5341539634,0.7727153334 H,0,-0.8072584158,1.9620268632,-0.840036066 C,0,0.6793115169,0.7388107357,0.1190136972 S,0,-2.2166289718,-0.3750417401,0.0414092395 O,0,-1.6889236917,1.0443662127,0.7972156703 O,0,-2.1349073226,-0.2242766632,-1.4401788328 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.3997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4013 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5122 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4036 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3925 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0877 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0953 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8443 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0977 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5145 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.4397 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6925 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4915 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.6127 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.0146 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.3727 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.7029 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.1262 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 119.1708 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 118.9633 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 119.1745 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 121.8432 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.1422 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.08 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.7777 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 119.6149 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 120.4024 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 119.9824 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 111.5151 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 111.9909 calculate D2E/DX2 analytically ! ! A18 A(3,10,17) 113.7905 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 108.0263 calculate D2E/DX2 analytically ! ! A20 A(11,10,17) 106.4385 calculate D2E/DX2 analytically ! ! A21 A(12,10,17) 104.6203 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 108.1401 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 111.1158 calculate D2E/DX2 analytically ! ! A24 A(14,13,18) 104.2981 calculate D2E/DX2 analytically ! ! A25 A(15,13,16) 109.8166 calculate D2E/DX2 analytically ! ! A26 A(15,13,18) 108.8744 calculate D2E/DX2 analytically ! ! A27 A(16,13,18) 114.3131 calculate D2E/DX2 analytically ! ! A28 A(2,16,3) 119.3268 calculate D2E/DX2 analytically ! ! A29 A(2,16,13) 118.5116 calculate D2E/DX2 analytically ! ! A30 A(3,16,13) 122.0674 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 93.3137 calculate D2E/DX2 analytically ! ! A32 A(10,17,19) 107.0243 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.9835 calculate D2E/DX2 analytically ! ! A34 A(13,18,17) 113.8058 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -179.5458 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 0.4287 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.4102 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) -179.6153 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.1296 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.6467 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) 179.9145 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.3092 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) -0.2415 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) -176.7859 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) 179.7331 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) 3.1887 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -177.906 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 2.0427 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 0.5394 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -179.5119 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) -35.1854 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 86.0083 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,17) -155.5977 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,11) 146.4125 calculate D2E/DX2 analytically ! ! D21 D(16,3,10,12) -92.3938 calculate D2E/DX2 analytically ! ! D22 D(16,3,10,17) 26.0002 calculate D2E/DX2 analytically ! ! D23 D(4,3,16,2) -0.2389 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) 176.1778 calculate D2E/DX2 analytically ! ! D25 D(10,3,16,2) 178.16 calculate D2E/DX2 analytically ! ! D26 D(10,3,16,13) -5.4234 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) -0.3553 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.8674 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) 179.6963 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.081 calculate D2E/DX2 analytically ! ! D31 D(3,10,17,18) -50.9292 calculate D2E/DX2 analytically ! ! D32 D(3,10,17,19) 61.1408 calculate D2E/DX2 analytically ! ! D33 D(11,10,17,18) -174.1562 calculate D2E/DX2 analytically ! ! D34 D(11,10,17,19) -62.0863 calculate D2E/DX2 analytically ! ! D35 D(12,10,17,18) 71.6135 calculate D2E/DX2 analytically ! ! D36 D(12,10,17,19) -176.3165 calculate D2E/DX2 analytically ! ! D37 D(14,13,16,2) -46.049 calculate D2E/DX2 analytically ! ! D38 D(14,13,16,3) 137.5062 calculate D2E/DX2 analytically ! ! D39 D(15,13,16,2) 73.5496 calculate D2E/DX2 analytically ! ! D40 D(15,13,16,3) -102.8951 calculate D2E/DX2 analytically ! ! D41 D(18,13,16,2) -163.7582 calculate D2E/DX2 analytically ! ! D42 D(18,13,16,3) 19.7971 calculate D2E/DX2 analytically ! ! D43 D(14,13,18,17) 179.6262 calculate D2E/DX2 analytically ! ! D44 D(15,13,18,17) 64.3689 calculate D2E/DX2 analytically ! ! D45 D(16,13,18,17) -58.8337 calculate D2E/DX2 analytically ! ! D46 D(10,17,18,13) 68.9483 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,13) -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 3.070684 0.530399 -0.269729 2 6 0 1.927862 1.315505 -0.141422 3 6 0 0.579349 -0.655326 0.247624 4 6 0 1.732677 -1.438728 0.107072 5 6 0 2.972194 -0.856707 -0.145951 6 1 0 4.031804 0.997571 -0.465728 7 1 0 2.001714 2.396341 -0.245008 8 1 0 1.652071 -2.519541 0.199078 9 1 0 3.854602 -1.481955 -0.249419 10 6 0 -0.732771 -1.334850 0.569174 11 1 0 -0.807863 -2.313620 0.083415 12 1 0 -0.866550 -1.480361 1.649011 13 6 0 -0.536235 1.640591 0.173950 14 1 0 -0.337264 2.534154 0.772715 15 1 0 -0.807258 1.962027 -0.840036 16 6 0 0.679312 0.738811 0.119014 17 16 0 -2.216629 -0.375042 0.041409 18 8 0 -1.688924 1.044366 0.797216 19 8 0 -2.134907 -0.224277 -1.440179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392442 0.000000 3 C 2.807196 2.419509 0.000000 4 C 2.410332 2.772300 1.401299 0.000000 5 C 1.396096 2.410219 2.433345 1.392541 0.000000 6 H 1.086470 2.152400 3.893634 3.398476 2.159485 7 H 2.150592 1.088296 3.402717 3.860582 3.396169 8 H 3.396230 3.859998 2.151369 1.087713 2.150997 9 H 2.159748 3.398496 3.414330 2.152096 1.086409 10 C 4.318470 3.822081 1.512219 2.510531 3.803524 11 H 4.822476 4.550307 2.168238 2.687069 4.057590 12 H 4.819391 4.339500 2.176050 3.022465 4.283316 13 C 3.799900 2.505378 2.553662 3.825525 4.318322 14 H 4.088500 2.729753 3.359863 4.528965 4.826427 15 H 4.172918 2.896021 3.155348 4.348956 4.765635 16 C 2.431711 1.399744 1.403621 2.418966 2.805921 17 S 5.373296 4.479753 2.817548 4.090570 5.214498 18 O 4.904732 3.746425 2.887224 4.283621 5.121490 19 O 5.388661 4.534732 3.225162 4.339019 5.306362 6 7 8 9 10 6 H 0.000000 7 H 2.475185 0.000000 8 H 4.298276 4.948268 0.000000 9 H 2.495244 4.298185 2.475657 0.000000 10 C 5.404848 4.697029 2.688482 4.662159 0.000000 11 H 5.889645 5.494116 2.471246 4.747738 1.095258 12 H 5.882699 5.181029 3.086366 5.088547 1.097779 13 C 4.657214 2.681020 4.700639 5.404533 3.008002 14 H 4.794120 2.554520 5.461350 5.894542 3.894489 15 H 4.948414 2.903965 5.216561 5.826043 3.586198 16 C 3.412929 2.151433 3.401401 3.892301 2.548860 17 S 6.417489 5.055394 4.426124 6.178161 1.844343 18 O 5.858664 4.066309 4.921529 6.181296 2.574276 19 O 6.361666 5.040605 4.721928 6.234892 2.690140 11 12 13 14 15 11 H 0.000000 12 H 1.774502 0.000000 13 C 3.964563 3.467744 0.000000 14 H 4.919096 4.142990 1.093876 0.000000 15 H 4.374233 4.248400 1.097699 1.774596 0.000000 16 C 3.395627 3.107298 1.514523 2.164257 2.150796 17 S 2.396762 2.372515 2.627559 3.539808 2.867954 18 O 3.544270 2.788566 1.439665 2.011728 2.073651 19 O 2.906499 3.567853 2.939200 3.967034 2.627308 16 17 18 19 16 C 0.000000 17 S 3.103733 0.000000 18 O 2.482309 1.692464 0.000000 19 O 3.358340 1.491480 2.610420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059777 0.543429 0.259064 2 6 0 -1.912117 1.322427 0.136867 3 6 0 -0.572316 -0.655452 -0.246474 4 6 0 -1.730535 -1.432695 -0.112084 5 6 0 -2.968146 -0.844127 0.135058 6 1 0 -4.019333 1.015678 0.450510 7 1 0 -1.980660 2.403594 0.240646 8 1 0 -1.655294 -2.513882 -0.204248 9 1 0 -3.854414 -1.464661 0.233798 10 6 0 0.737713 -1.341879 -0.561829 11 1 0 0.805105 -2.321279 -0.076211 12 1 0 0.876093 -1.487576 -1.641061 13 6 0 0.555239 1.634382 -0.166043 14 1 0 0.364076 2.529300 -0.765328 15 1 0 0.822927 1.953853 0.849449 16 6 0 -0.665407 0.739140 -0.117639 17 16 0 2.224068 -0.390343 -0.026171 18 8 0 1.707795 1.032261 -0.783862 19 8 0 2.135767 -0.239871 1.455069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619171 0.7331600 0.6206397 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 706.0369254461 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: "chk.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=151356049. 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. 53 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 5.80D-09 8.81D-06. 6 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 4.88D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 4.45D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 347 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 2.52738 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 4.857762 0.523191 -0.040886 -0.024966 0.541808 0.358007 2 C 0.523191 5.024866 -0.020935 -0.064161 -0.024829 -0.039363 3 C -0.040886 -0.020935 4.755028 0.523092 -0.021253 0.000970 4 C -0.024966 -0.064161 0.523092 4.974049 0.531002 0.004424 5 C 0.541808 -0.024829 -0.021253 0.531002 4.859052 -0.041498 6 H 0.358007 -0.039363 0.000970 0.004424 -0.041498 0.589268 7 H -0.042318 0.359746 0.004411 0.000696 0.004678 -0.005374 8 H 0.004552 0.000741 -0.044843 0.354343 -0.042759 -0.000189 9 H -0.041421 0.004313 0.003854 -0.039349 0.356959 -0.005139 10 C -0.000317 0.013113 0.255573 -0.071283 0.007347 0.000010 11 H -0.000003 -0.000044 -0.029352 -0.004698 0.000110 0.000000 12 H 0.000051 -0.000217 -0.023290 -0.003340 -0.000145 0.000000 13 C 0.005276 -0.066099 -0.028815 0.009442 -0.000013 -0.000149 14 H -0.000019 -0.002086 0.002296 -0.000092 0.000009 -0.000002 15 H -0.000238 0.000229 -0.004226 -0.000262 0.000060 0.000003 16 C -0.012908 0.466764 0.545415 -0.015079 -0.044155 0.003563 17 S 0.000055 -0.001097 0.004224 0.003054 -0.000241 0.000000 18 O -0.000068 0.002887 -0.025914 0.000009 0.000005 0.000000 19 O 0.000006 -0.000345 0.007199 0.000129 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.042318 0.004552 -0.041421 -0.000317 -0.000003 0.000051 2 C 0.359746 0.000741 0.004313 0.013113 -0.000044 -0.000217 3 C 0.004411 -0.044843 0.003854 0.255573 -0.029352 -0.023290 4 C 0.000696 0.354343 -0.039349 -0.071283 -0.004698 -0.003340 5 C 0.004678 -0.042759 0.356959 0.007347 0.000110 -0.000145 6 H -0.005374 -0.000189 -0.005139 0.000010 0.000000 0.000000 7 H 0.602313 0.000020 -0.000192 -0.000154 0.000003 0.000002 8 H 0.000020 0.602913 -0.005393 -0.009331 0.004988 0.000521 9 H -0.000192 -0.005393 0.590722 -0.000219 -0.000009 0.000000 10 C -0.000154 -0.009331 -0.000219 5.793052 0.344466 0.317296 11 H 0.000003 0.004988 -0.000009 0.344466 0.537362 -0.027019 12 H 0.000002 0.000521 0.000000 0.317296 -0.027019 0.544512 13 C -0.006417 -0.000162 0.000008 -0.047244 -0.000047 0.000908 14 H 0.003780 0.000003 0.000000 -0.000198 0.000004 0.000090 15 H 0.001079 0.000002 0.000000 0.000430 0.000103 -0.000079 16 C -0.051620 0.005208 0.001062 -0.038620 0.003534 -0.002561 17 S 0.000000 0.000174 0.000002 0.055451 -0.023219 -0.005003 18 O 0.000060 0.000002 0.000000 0.007827 0.002598 0.000428 19 O -0.000003 -0.000004 0.000000 -0.052710 0.000533 0.001913 13 14 15 16 17 18 1 C 0.005276 -0.000019 -0.000238 -0.012908 0.000055 -0.000068 2 C -0.066099 -0.002086 0.000229 0.466764 -0.001097 0.002887 3 C -0.028815 0.002296 -0.004226 0.545415 0.004224 -0.025914 4 C 0.009442 -0.000092 -0.000262 -0.015079 0.003054 0.000009 5 C -0.000013 0.000009 0.000060 -0.044155 -0.000241 0.000005 6 H -0.000149 -0.000002 0.000003 0.003563 0.000000 0.000000 7 H -0.006417 0.003780 0.001079 -0.051620 0.000000 0.000060 8 H -0.000162 0.000003 0.000002 0.005208 0.000174 0.000002 9 H 0.000008 0.000000 0.000000 0.001062 0.000002 0.000000 10 C -0.047244 -0.000198 0.000430 -0.038620 0.055451 0.007827 11 H -0.000047 0.000004 0.000103 0.003534 -0.023219 0.002598 12 H 0.000908 0.000090 -0.000079 -0.002561 -0.005003 0.000428 13 C 5.036156 0.370447 0.358189 0.296717 0.019511 0.172926 14 H 0.370447 0.555061 -0.038789 -0.038549 0.005153 -0.031439 15 H 0.358189 -0.038789 0.565307 -0.038312 -0.009337 -0.036038 16 C 0.296717 -0.038549 -0.038312 4.853419 -0.023364 -0.010074 17 S 0.019511 0.005153 -0.009337 -0.023364 14.689729 0.016911 18 O 0.172926 -0.031439 -0.036038 -0.010074 0.016911 8.495134 19 O 0.009022 0.000149 0.011654 -0.008234 0.333021 -0.035050 19 1 C 0.000006 2 C -0.000345 3 C 0.007199 4 C 0.000129 5 C -0.000005 6 H 0.000000 7 H -0.000003 8 H -0.000004 9 H 0.000000 10 C -0.052710 11 H 0.000533 12 H 0.001913 13 C 0.009022 14 H 0.000149 15 H 0.011654 16 C -0.008234 17 S 0.333021 18 O -0.035050 19 O 8.321013 Mulliken charges: 1 1 C -0.127564 2 C -0.176673 3 C 0.137453 4 C -0.177011 5 C -0.126132 6 H 0.135468 7 H 0.129290 8 H 0.129212 9 H 0.134802 10 C -0.574488 11 H 0.190687 12 H 0.195932 13 C -0.129655 14 H 0.174182 15 H 0.190225 16 C 0.107793 17 S 0.934975 18 O -0.560206 19 O -0.588288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007904 2 C -0.047383 3 C 0.137453 4 C -0.047800 5 C 0.008670 10 C -0.187869 13 C 0.234751 16 C 0.107793 17 S 0.934975 18 O -0.560206 19 O -0.588288 APT charges: 1 1 C -0.010138 2 C -0.022529 3 C -0.001103 4 C -0.022468 5 C -0.027745 6 H 0.017136 7 H 0.016996 8 H 0.017743 9 H 0.015628 10 C -0.029730 11 H -0.004564 12 H -0.032787 13 C 0.452631 14 H -0.021295 15 H -0.031852 16 C -0.033546 17 S 1.114481 18 O -0.761238 19 O -0.635620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006998 2 C -0.005533 3 C -0.001103 4 C -0.004725 5 C -0.012118 10 C -0.067081 13 C 0.399484 16 C -0.033546 17 S 1.114481 18 O -0.761238 19 O -0.635620 Electronic spatial extent (au): = 1843.4720 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= 0.7814 YYZ= 0.9448 XYZ= 3.2113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.2312 YYYY= -519.9113 ZZZZ= -203.2466 XXXY= -0.8620 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= 7.060369254461D+02 E-N=-3.428843592158D+03 KE= 8.525900333533D+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 --- -0.0030 -0.0026 -0.0026 1.3183 4.3670 8.0168 Low frequencies --- 55.5112 126.9617 194.8588 Diagonal vibrational polarizability: 25.8697416 11.6857161 16.0451700 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 -- 55.5063 126.9617 194.8585 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 0.08 -0.03 0.16 0.05 0.00 0.13 0.04 0.01 -0.10 2 6 0.06 -0.01 0.05 0.08 -0.03 0.24 0.06 0.00 -0.05 3 6 0.03 0.01 -0.12 0.00 -0.03 -0.04 0.05 -0.03 0.08 4 6 0.06 -0.01 0.00 -0.05 0.01 -0.23 0.05 -0.02 0.10 5 6 0.08 -0.02 0.14 -0.03 0.03 -0.17 0.05 0.01 0.02 6 1 0.10 -0.04 0.28 0.07 0.01 0.25 0.02 0.03 -0.22 7 1 0.05 -0.01 0.08 0.13 -0.04 0.41 0.06 0.01 -0.10 8 1 0.07 -0.01 0.00 -0.10 0.02 -0.40 0.05 -0.02 0.15 9 1 0.10 -0.04 0.24 -0.06 0.05 -0.32 0.04 0.02 0.02 10 6 0.03 0.04 -0.20 0.01 -0.07 0.09 0.02 -0.02 -0.06 11 1 -0.01 -0.05 -0.38 -0.02 -0.01 0.23 0.06 -0.05 -0.12 12 1 0.10 0.25 -0.22 0.07 -0.22 0.12 -0.06 0.05 -0.08 13 6 0.01 0.04 -0.19 0.04 -0.04 -0.04 0.10 -0.07 0.22 14 1 0.01 -0.08 -0.37 -0.02 -0.08 -0.08 0.11 0.14 0.54 15 1 -0.09 0.24 -0.23 0.15 0.01 -0.09 0.24 -0.43 0.30 16 6 0.03 0.01 -0.10 0.04 -0.04 0.09 0.06 -0.02 0.08 17 16 -0.04 -0.01 0.08 -0.01 0.00 0.03 -0.03 0.01 -0.05 18 8 0.09 0.00 0.00 -0.04 -0.10 -0.14 -0.04 -0.01 -0.09 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 -- 243.4817 287.4775 306.5156 Red. masses -- 3.3314 2.5083 5.1459 Frc consts -- 0.1164 0.1221 0.2849 IR Inten -- 5.6316 0.4540 2.4463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.13 0.05 0.00 0.05 -0.04 -0.12 0.02 2 6 0.02 -0.01 0.14 0.03 0.00 -0.03 -0.15 0.07 0.00 3 6 0.05 0.01 0.20 0.04 0.01 -0.02 0.06 0.24 -0.02 4 6 0.06 0.00 0.12 0.03 0.01 -0.05 0.19 0.09 -0.05 5 6 0.01 -0.01 -0.15 0.04 0.00 0.01 0.12 -0.11 0.00 6 1 -0.05 -0.01 -0.32 0.06 -0.01 0.13 -0.10 -0.26 0.06 7 1 -0.01 -0.01 0.15 0.03 0.00 -0.04 -0.32 0.05 0.02 8 1 0.09 0.00 0.12 0.03 0.01 -0.06 0.36 0.10 -0.08 9 1 -0.02 -0.01 -0.36 0.05 0.00 0.05 0.21 -0.23 0.02 10 6 0.00 0.02 0.01 0.03 -0.10 0.18 -0.01 0.08 0.06 11 1 0.06 -0.01 -0.07 0.07 0.13 0.64 -0.21 0.09 0.10 12 1 -0.14 0.10 -0.02 -0.03 -0.60 0.24 0.01 0.02 0.07 13 6 -0.02 0.08 -0.13 -0.02 0.05 0.01 0.07 0.08 0.02 14 1 -0.14 -0.14 -0.42 -0.03 0.06 0.02 0.23 0.19 0.14 15 1 0.02 0.45 -0.25 -0.04 0.03 0.02 0.23 -0.10 0.04 16 6 0.04 0.01 0.19 0.03 0.01 -0.05 -0.05 0.23 0.00 17 16 -0.01 0.00 -0.03 -0.03 0.05 -0.06 -0.02 -0.10 0.03 18 8 0.00 0.01 -0.03 0.00 0.08 0.02 -0.13 -0.16 -0.14 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 440.2214 Red. masses -- 8.3267 7.0722 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 0.02 0.16 0.01 -0.19 -0.04 0.10 -0.02 0.02 -0.09 2 6 0.06 0.04 -0.02 -0.16 -0.03 0.05 0.03 -0.01 0.20 3 6 0.09 -0.10 -0.02 -0.08 0.03 0.10 -0.01 0.02 -0.19 4 6 0.00 0.02 -0.01 -0.13 0.02 0.06 0.05 0.00 0.20 5 6 0.04 0.16 0.02 -0.20 -0.03 -0.06 0.00 0.02 -0.08 6 1 0.03 0.17 -0.01 -0.17 -0.03 0.19 -0.02 0.01 -0.12 7 1 0.22 0.06 -0.08 -0.21 -0.04 0.11 0.10 -0.04 0.55 8 1 -0.16 0.01 -0.01 -0.11 0.02 0.08 0.10 -0.03 0.55 9 1 0.02 0.19 0.02 -0.19 -0.07 -0.18 0.01 0.01 -0.09 10 6 0.20 -0.01 -0.06 0.05 0.13 0.06 0.00 -0.04 -0.02 11 1 0.24 -0.09 -0.22 0.11 0.15 0.11 -0.07 0.04 0.16 12 1 0.25 0.19 -0.08 -0.08 0.06 0.06 0.12 -0.22 0.02 13 6 -0.17 -0.08 -0.01 0.12 -0.12 -0.05 -0.02 -0.01 0.00 14 1 -0.26 0.00 0.15 0.22 0.07 0.21 0.08 0.10 0.13 15 1 -0.01 -0.21 0.00 0.18 -0.43 0.03 -0.09 -0.19 0.07 16 6 -0.03 -0.11 0.01 -0.10 0.03 -0.09 -0.04 0.02 -0.17 17 16 0.09 0.14 0.09 0.24 0.06 0.00 -0.01 0.00 0.01 18 8 -0.37 -0.10 -0.23 0.22 0.02 -0.17 -0.02 0.01 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 -- 484.3773 506.5349 599.8805 Red. masses -- 5.8850 4.2747 5.8312 Frc consts -- 0.8135 0.6462 1.2363 IR Inten -- 7.8422 2.0611 7.0650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.08 -0.07 0.05 0.03 0.21 0.14 0.04 -0.10 2 6 -0.14 0.03 0.04 -0.02 0.06 -0.07 0.00 0.22 0.08 3 6 0.09 0.03 -0.12 0.08 -0.02 0.20 -0.14 0.02 -0.01 4 6 0.04 0.12 -0.04 0.09 0.00 0.07 0.04 -0.20 -0.08 5 6 0.03 0.07 0.11 0.06 0.07 -0.22 0.19 0.00 0.05 6 1 -0.23 0.03 -0.19 0.06 -0.05 0.47 0.03 -0.14 -0.19 7 1 -0.09 0.04 0.00 0.04 0.07 -0.06 0.04 0.21 0.11 8 1 -0.04 0.12 -0.04 0.05 0.00 0.06 0.06 -0.19 -0.08 9 1 0.12 -0.04 0.22 0.03 0.08 -0.49 0.11 0.14 0.18 10 6 0.14 -0.13 -0.07 0.04 -0.01 0.02 -0.04 0.28 0.11 11 1 0.01 -0.05 0.13 0.07 -0.11 -0.21 -0.01 0.33 0.20 12 1 0.13 -0.35 -0.04 -0.11 0.22 -0.03 -0.07 0.12 0.13 13 6 -0.12 -0.02 0.03 -0.12 -0.05 -0.01 -0.07 -0.27 -0.04 14 1 -0.07 -0.24 -0.32 0.03 0.02 0.05 -0.05 -0.32 -0.10 15 1 -0.18 0.34 -0.07 -0.28 -0.17 0.07 -0.11 -0.19 -0.06 16 6 -0.08 0.00 0.14 -0.09 0.01 -0.20 -0.14 -0.04 0.05 17 16 0.18 -0.06 -0.05 0.01 -0.05 -0.03 -0.01 0.05 -0.04 18 8 -0.04 -0.12 0.20 -0.05 -0.04 0.13 0.07 -0.12 0.07 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 -- 650.5573 663.7154 699.7629 Red. masses -- 8.6624 6.4415 4.5230 Frc consts -- 2.1600 1.6719 1.3049 IR Inten -- 66.2778 34.0962 13.5338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.04 0.26 -0.07 -0.02 0.05 -0.02 -0.10 2 6 -0.07 0.10 0.08 0.10 0.13 -0.04 0.13 -0.16 0.01 3 6 0.02 -0.05 0.02 -0.18 0.04 -0.01 0.00 0.03 0.03 4 6 0.07 -0.07 -0.07 -0.09 -0.17 0.02 -0.09 0.06 -0.06 5 6 0.17 0.08 0.05 -0.04 -0.10 -0.04 -0.14 -0.04 0.06 6 1 -0.15 -0.07 -0.17 0.27 -0.08 0.06 0.19 0.18 0.10 7 1 0.04 0.11 0.01 -0.04 0.11 0.02 0.18 -0.18 0.30 8 1 -0.06 -0.08 -0.15 0.05 -0.17 0.07 -0.01 0.05 0.10 9 1 0.16 0.08 0.04 -0.19 0.13 0.03 -0.11 -0.03 0.33 10 6 0.04 0.00 0.05 -0.24 -0.11 -0.05 0.14 0.27 0.17 11 1 0.01 -0.03 0.01 -0.42 -0.10 -0.01 0.19 0.17 -0.04 12 1 0.11 0.02 0.06 -0.35 -0.15 -0.06 0.16 0.43 0.15 13 6 -0.17 -0.01 -0.03 -0.04 0.15 0.04 -0.04 0.07 0.02 14 1 -0.48 0.12 0.25 -0.06 0.09 -0.05 -0.04 0.03 -0.04 15 1 -0.22 -0.17 0.04 -0.08 0.28 0.02 -0.15 0.14 0.03 16 6 -0.12 -0.07 0.03 0.02 0.11 0.00 0.08 -0.01 -0.12 17 16 0.04 -0.27 0.06 0.23 -0.03 0.03 0.03 -0.11 -0.03 18 8 0.05 0.44 -0.22 -0.17 0.04 0.01 -0.13 0.00 0.04 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 767.8250 Red. masses -- 3.5401 2.0033 1.7853 Frc consts -- 1.0877 0.6779 0.6201 IR Inten -- 3.4747 14.7607 23.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.15 -0.04 0.03 -0.05 0.02 0.00 0.05 2 6 0.02 -0.01 0.15 -0.06 0.11 -0.01 -0.01 0.07 0.06 3 6 0.05 -0.01 0.22 -0.01 -0.08 0.04 -0.02 -0.04 -0.03 4 6 0.00 0.05 -0.14 -0.04 -0.13 -0.05 -0.04 -0.11 0.04 5 6 0.05 -0.01 0.16 0.01 0.01 -0.04 -0.03 -0.02 0.07 6 1 -0.05 0.00 -0.29 -0.01 -0.11 0.45 -0.08 0.01 -0.50 7 1 0.02 -0.03 0.30 -0.03 0.07 0.39 -0.12 0.10 -0.29 8 1 -0.04 0.07 -0.48 -0.06 -0.16 0.31 -0.15 -0.08 -0.33 9 1 0.05 -0.04 0.09 0.04 0.05 0.48 -0.19 0.11 -0.49 10 6 -0.08 -0.14 0.00 0.10 -0.07 0.02 0.13 0.01 0.00 11 1 -0.05 -0.24 -0.21 0.21 -0.14 -0.15 0.20 0.03 0.03 12 1 -0.27 0.13 -0.06 0.11 0.13 -0.01 0.23 -0.02 0.02 13 6 -0.02 0.01 -0.06 0.07 0.11 0.02 0.04 0.09 0.00 14 1 0.17 0.17 0.13 0.13 0.08 -0.04 0.15 0.14 0.03 15 1 -0.10 -0.26 0.05 0.13 0.15 0.00 0.03 0.02 0.02 16 6 -0.02 0.04 -0.21 -0.04 0.04 0.00 -0.02 0.05 -0.04 17 16 0.01 0.05 0.00 -0.02 0.00 -0.01 -0.02 -0.02 -0.01 18 8 0.01 -0.02 0.03 0.01 -0.02 -0.01 -0.02 -0.02 0.02 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 876.2093 912.6560 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 -0.12 0.06 0.09 -0.06 0.03 -0.04 0.05 -0.04 0.00 2 6 -0.01 -0.13 0.04 -0.02 -0.04 -0.09 -0.01 0.06 -0.06 3 6 -0.03 -0.06 -0.07 -0.01 -0.02 -0.01 -0.01 0.02 -0.10 4 6 0.04 -0.09 -0.06 0.03 -0.05 0.08 0.01 0.07 0.03 5 6 0.15 0.10 -0.02 0.06 0.04 0.05 -0.02 -0.04 0.05 6 1 -0.22 0.03 -0.34 -0.02 -0.01 0.31 0.04 -0.04 -0.04 7 1 0.09 -0.09 -0.33 0.15 -0.09 0.55 -0.01 0.02 0.36 8 1 -0.04 -0.12 0.35 -0.14 -0.01 -0.54 0.05 0.08 -0.07 9 1 0.19 0.03 -0.05 0.01 0.05 -0.36 -0.08 -0.02 -0.36 10 6 -0.13 0.03 0.14 -0.04 0.06 -0.02 0.01 -0.10 0.16 11 1 -0.22 -0.15 -0.22 -0.05 0.13 0.12 -0.10 -0.38 -0.40 12 1 -0.14 0.40 0.09 -0.06 -0.11 0.00 0.18 0.51 0.09 13 6 0.06 0.12 0.04 0.03 0.04 0.03 -0.03 -0.05 0.02 14 1 0.09 0.07 -0.04 0.00 -0.03 -0.07 -0.11 -0.12 -0.05 15 1 0.09 0.17 0.02 0.06 0.14 -0.01 0.00 0.05 -0.02 16 6 0.02 -0.06 -0.04 0.01 -0.03 -0.01 -0.01 0.01 0.04 17 16 0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 18 8 -0.01 -0.03 0.00 -0.01 -0.01 -0.01 0.04 0.02 -0.02 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 0.07 -0.02 0.01 -0.09 -0.12 0.03 0.02 2 6 -0.01 0.01 -0.08 0.01 -0.01 0.05 -0.01 0.08 0.04 3 6 0.01 0.00 0.05 0.00 0.00 0.00 -0.02 0.02 0.01 4 6 -0.02 0.01 -0.11 -0.01 0.00 -0.05 0.02 -0.02 0.00 5 6 0.00 -0.01 0.06 0.02 -0.01 0.09 -0.01 -0.04 -0.01 6 1 -0.07 0.03 -0.42 0.09 -0.04 0.59 -0.17 -0.06 0.01 7 1 0.08 -0.03 0.49 -0.06 0.03 -0.35 0.02 0.10 -0.12 8 1 0.10 -0.04 0.59 0.06 -0.03 0.36 0.08 -0.01 -0.10 9 1 -0.06 0.02 -0.33 -0.10 0.04 -0.58 0.09 -0.19 0.04 10 6 0.01 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.03 0.02 11 1 0.07 0.09 0.10 0.00 0.00 0.00 0.06 -0.06 -0.05 12 1 -0.09 -0.15 -0.04 -0.01 -0.01 0.00 0.01 0.06 0.01 13 6 0.01 -0.01 0.02 0.00 0.00 -0.01 0.36 -0.27 -0.05 14 1 -0.03 -0.06 -0.05 0.01 0.01 0.01 0.05 -0.50 -0.33 15 1 0.02 0.07 -0.01 0.00 -0.02 0.00 0.15 0.32 -0.16 16 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.07 0.02 -0.09 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.24 0.19 0.09 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 -- 1029.3996 1075.5421 1136.4194 Red. masses -- 2.2520 2.3620 2.0818 Frc consts -- 1.4060 1.6099 1.5840 IR Inten -- 26.3630 1.5775 8.1013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.14 0.13 0.03 -0.01 -0.06 -0.01 2 6 0.00 0.03 0.06 0.08 0.10 -0.01 0.04 0.15 0.01 3 6 0.02 -0.01 0.03 0.05 0.02 -0.01 0.02 -0.12 -0.03 4 6 0.00 0.04 0.01 0.09 -0.10 -0.02 -0.04 0.15 0.02 5 6 -0.02 -0.02 0.00 -0.13 -0.15 0.01 0.01 -0.06 -0.01 6 1 0.01 -0.04 0.00 -0.03 0.38 0.04 -0.21 -0.46 0.01 7 1 -0.05 0.05 -0.22 0.52 0.14 -0.06 0.34 0.18 -0.04 8 1 0.00 0.04 -0.05 0.52 -0.08 -0.10 -0.30 0.13 0.05 9 1 0.00 -0.03 0.03 -0.03 -0.33 -0.02 0.28 -0.46 -0.08 10 6 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.05 0.05 0.01 11 1 0.06 0.03 0.03 -0.15 -0.01 -0.01 0.15 0.09 0.05 12 1 -0.08 -0.04 -0.02 -0.03 0.01 0.01 -0.15 0.00 0.00 13 6 -0.03 -0.01 0.24 -0.06 0.03 0.01 0.02 0.07 -0.02 14 1 -0.28 -0.46 -0.36 -0.06 0.05 0.04 0.08 0.13 0.05 15 1 0.03 0.63 0.01 -0.05 -0.04 0.03 0.01 -0.03 0.02 16 6 -0.04 -0.01 -0.15 0.03 -0.02 0.00 -0.01 -0.11 0.00 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 18 8 0.06 -0.03 -0.10 0.03 -0.02 -0.01 -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 -- 1147.0495 1191.4569 1197.3720 Red. masses -- 4.4873 1.3948 1.1039 Frc consts -- 3.4786 1.1666 0.9325 IR Inten -- 99.8248 25.3681 0.2659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.05 0.00 2 6 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 3 6 0.05 -0.01 0.07 -0.09 0.01 -0.04 0.01 -0.01 0.00 4 6 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.03 -0.01 0.00 5 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.04 -0.04 -0.01 6 1 0.00 -0.02 -0.01 0.07 0.15 0.00 0.26 0.53 0.00 7 1 -0.02 0.00 0.01 -0.05 -0.03 0.00 -0.34 -0.02 0.06 8 1 -0.05 -0.02 0.06 0.22 0.03 -0.06 -0.36 -0.04 0.06 9 1 -0.04 0.05 0.03 0.07 -0.07 -0.02 0.35 -0.50 -0.10 10 6 -0.02 0.02 -0.05 0.00 -0.03 0.01 0.00 0.00 0.00 11 1 -0.59 0.06 0.11 0.76 0.01 -0.01 -0.06 0.00 0.00 12 1 0.61 -0.14 0.05 -0.54 0.04 -0.07 0.04 -0.01 0.01 13 6 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.13 -0.03 0.03 -0.05 0.01 0.03 0.00 0.00 0.00 15 1 -0.02 0.10 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 16 6 -0.01 -0.02 -0.03 -0.01 0.03 0.01 0.01 0.01 0.00 17 16 -0.02 0.03 0.19 0.00 0.00 0.06 0.00 0.00 0.00 18 8 0.02 -0.01 -0.03 0.01 -0.01 -0.01 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 -- 1211.4868 1229.3726 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 0.08 0.00 -0.01 -0.06 0.01 0.01 0.02 -0.01 0.00 2 6 -0.09 0.04 0.02 0.00 0.05 0.01 0.01 -0.05 -0.01 3 6 0.19 -0.10 -0.07 0.12 0.04 -0.05 -0.02 0.09 -0.01 4 6 0.07 0.02 -0.01 -0.05 -0.08 0.01 -0.03 -0.02 0.01 5 6 -0.09 -0.01 0.02 -0.01 -0.01 0.00 0.02 -0.02 0.00 6 1 0.22 0.29 -0.01 -0.23 -0.32 0.01 0.04 0.01 -0.01 7 1 -0.36 0.01 0.05 -0.26 0.04 0.05 0.54 -0.01 -0.09 8 1 0.11 0.01 -0.04 -0.45 -0.12 0.05 -0.32 -0.04 0.04 9 1 -0.31 0.30 0.07 -0.08 0.09 0.01 0.04 -0.05 -0.01 10 6 -0.03 0.06 0.04 0.02 0.02 0.02 0.14 -0.02 0.01 11 1 -0.19 0.02 -0.01 -0.09 -0.02 -0.04 -0.40 -0.11 -0.11 12 1 -0.57 0.02 -0.02 -0.52 0.00 -0.04 -0.53 -0.10 -0.07 13 6 0.06 0.03 -0.01 -0.07 -0.04 0.00 0.01 -0.01 0.01 14 1 0.21 0.05 -0.03 -0.37 -0.03 0.11 0.24 -0.02 -0.08 15 1 0.10 0.03 -0.02 -0.08 -0.07 0.01 0.01 0.03 0.00 16 6 -0.09 -0.11 0.01 0.21 0.07 -0.02 -0.10 0.01 0.02 17 16 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 0.01 18 8 -0.02 0.02 0.01 0.01 -0.02 0.00 0.00 0.02 -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 -- 1287.4133 1324.3808 1353.6890 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 0.01 0.00 0.00 0.02 0.07 0.00 0.09 0.12 0.00 2 6 -0.01 0.00 0.01 -0.04 0.01 0.01 -0.20 -0.03 0.03 3 6 -0.03 0.01 0.01 -0.10 0.02 0.02 0.11 0.21 0.00 4 6 0.00 0.01 0.00 -0.08 0.03 0.02 -0.14 -0.01 0.02 5 6 0.01 0.00 0.00 0.04 -0.01 -0.01 0.10 -0.16 -0.03 6 1 0.02 0.03 -0.01 -0.10 -0.18 0.00 0.04 0.01 0.00 7 1 0.02 0.00 -0.01 -0.39 -0.01 0.07 0.47 0.02 -0.07 8 1 0.09 0.02 -0.02 0.59 0.09 -0.10 -0.15 0.00 0.03 9 1 0.02 -0.02 0.00 0.11 -0.10 -0.03 -0.20 0.28 0.05 10 6 0.04 0.00 0.00 0.11 0.01 0.00 -0.09 -0.04 0.00 11 1 -0.12 -0.02 -0.02 -0.36 -0.07 -0.08 0.50 0.04 0.08 12 1 -0.07 -0.03 -0.01 -0.20 -0.11 -0.03 0.25 0.18 0.01 13 6 0.02 0.03 -0.03 0.04 0.04 0.00 0.07 0.04 -0.01 14 1 -0.66 0.06 0.22 0.00 0.04 0.01 -0.17 0.04 0.06 15 1 0.65 -0.04 -0.18 -0.37 -0.01 0.13 -0.16 -0.01 0.07 16 6 -0.04 -0.03 -0.04 0.08 -0.13 -0.01 0.02 -0.15 -0.02 17 16 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.05 0.00 -0.01 -0.01 0.00 -0.02 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 -- 1405.7647 1473.7804 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 0.06 0.00 0.01 0.01 0.00 0.11 0.10 -0.01 2 6 -0.02 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.09 -0.01 3 6 0.02 0.02 0.00 0.00 0.02 0.00 0.12 0.05 -0.02 4 6 -0.07 -0.01 0.01 0.00 -0.02 0.00 -0.03 -0.09 0.00 5 6 0.02 -0.02 0.00 -0.03 0.02 0.01 -0.12 0.09 0.03 6 1 -0.09 -0.17 0.00 -0.04 -0.10 0.00 -0.20 -0.54 -0.01 7 1 -0.10 -0.02 0.01 -0.08 -0.02 0.01 -0.11 -0.11 0.01 8 1 0.18 0.01 -0.03 0.01 -0.02 0.00 0.14 -0.09 -0.04 9 1 0.06 -0.09 -0.02 0.06 -0.10 -0.02 0.28 -0.51 -0.09 10 6 -0.01 0.00 0.00 0.03 -0.07 -0.04 -0.05 0.01 0.02 11 1 0.04 0.01 0.01 -0.13 0.27 0.62 0.15 -0.09 -0.20 12 1 0.02 0.02 0.00 -0.09 0.68 -0.13 0.04 -0.19 0.05 13 6 -0.13 -0.03 0.02 0.01 0.01 0.00 0.05 0.00 -0.01 14 1 0.59 0.01 -0.14 -0.02 0.00 -0.01 -0.17 -0.05 -0.01 15 1 0.67 0.04 -0.21 -0.02 -0.01 0.01 -0.11 -0.05 0.05 16 6 0.05 -0.02 -0.02 -0.02 -0.01 0.00 -0.13 0.04 0.02 17 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.04 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 0.00 0.00 -0.03 0.10 0.01 0.07 0.33 0.02 2 6 -0.02 -0.01 0.00 0.15 0.00 -0.02 0.01 -0.15 -0.02 3 6 0.01 -0.02 0.00 -0.09 0.13 0.03 -0.03 -0.30 -0.02 4 6 -0.02 0.00 0.00 0.16 0.02 -0.02 -0.02 0.15 0.01 5 6 0.00 0.01 0.00 -0.03 -0.10 0.00 0.12 -0.32 -0.04 6 1 0.01 -0.01 0.00 -0.21 -0.21 0.02 -0.27 -0.32 0.02 7 1 0.06 0.00 -0.01 -0.54 -0.06 0.08 -0.03 -0.17 -0.01 8 1 0.06 0.00 -0.01 -0.54 -0.04 0.09 -0.04 0.16 0.02 9 1 0.03 -0.03 -0.01 -0.22 0.14 0.05 -0.30 0.28 0.07 10 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 0.03 0.00 11 1 -0.02 0.01 0.01 0.12 -0.06 -0.09 -0.18 0.06 0.10 12 1 0.00 0.02 0.00 0.06 -0.08 0.01 -0.06 0.07 -0.02 13 6 0.00 -0.08 -0.02 0.00 0.01 0.00 0.02 -0.03 0.00 14 1 0.08 0.37 0.58 0.13 0.12 0.11 -0.17 -0.10 -0.05 15 1 -0.13 0.67 -0.20 0.06 0.16 -0.06 -0.10 -0.08 0.04 16 6 0.00 0.02 0.00 -0.07 -0.14 0.00 -0.08 0.30 0.04 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 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 3050.6903 3053.1336 Red. masses -- 5.7149 1.0643 1.0614 Frc consts -- 9.3290 5.8360 5.8293 IR Inten -- 0.1646 13.8041 17.1474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.34 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.20 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.01 0.05 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 1 -0.03 0.28 0.03 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 0.42 0.06 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.01 0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 0.01 0.00 0.01 0.01 0.01 -0.04 -0.05 11 1 0.07 -0.01 -0.01 0.00 -0.08 0.04 -0.03 0.41 -0.22 12 1 -0.02 0.00 0.00 0.02 -0.02 -0.18 -0.10 0.10 0.85 13 6 0.03 0.00 0.00 -0.02 -0.04 -0.05 0.00 -0.01 -0.01 14 1 -0.06 0.01 0.04 -0.07 0.28 -0.21 -0.02 0.06 -0.04 15 1 -0.03 0.03 0.00 0.23 0.25 0.84 0.05 0.05 0.17 16 6 -0.22 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3112.2843 3113.0854 3172.5378 Red. masses -- 1.1021 1.1004 1.0874 Frc consts -- 6.2894 6.2831 6.4487 IR Inten -- 7.9903 7.1010 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 -0.02 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 -0.15 -0.06 7 1 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.06 0.89 0.09 8 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.22 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.09 0.01 10 6 0.00 -0.06 0.07 0.00 0.01 -0.02 0.00 0.00 0.00 11 1 -0.05 0.77 -0.38 0.01 -0.19 0.09 0.00 0.00 0.00 12 1 0.06 -0.07 -0.44 -0.01 0.02 0.10 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.02 -0.05 0.07 0.00 0.00 0.00 14 1 -0.04 0.18 -0.12 -0.16 0.74 -0.50 0.00 0.02 -0.02 15 1 -0.02 -0.03 -0.08 -0.09 -0.11 -0.31 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3178.9001 3195.5485 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 -0.05 0.02 0.01 -0.05 0.03 0.01 2 6 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.08 -0.01 0.00 0.03 0.00 0.00 -0.02 0.00 5 6 0.02 0.02 0.00 0.04 0.03 -0.01 -0.05 -0.04 0.01 6 1 0.02 -0.01 0.00 0.59 -0.29 -0.12 0.58 -0.29 -0.12 7 1 0.02 -0.29 -0.03 0.02 -0.26 -0.02 0.01 -0.17 -0.02 8 1 -0.06 0.87 0.07 0.03 -0.35 -0.03 -0.02 0.21 0.02 9 1 -0.30 -0.21 0.03 -0.48 -0.33 0.05 0.57 0.40 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 834.787422461.592542907.87252 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 0.403656D-51 -51.393988 -118.339032 Total V=0 0.772403D+16 15.887844 36.583113 Vib (Bot) 0.538849D-65 -65.268533 -150.286350 Vib (Bot) 1 0.372222D+01 0.570802 1.314321 Vib (Bot) 2 0.160693D+01 0.205998 0.474327 Vib (Bot) 3 0.102527D+01 0.010838 0.024957 Vib (Bot) 4 0.804035D+00 -0.094725 -0.218112 Vib (Bot) 5 0.666123D+00 -0.176445 -0.406281 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 0.248946D+00 -0.603894 -1.390517 Vib (V=0) 0.103110D+03 2.013300 4.635794 Vib (V=0) 1 0.425565D+01 0.628966 1.448249 Vib (V=0) 2 0.218292D+01 0.339039 0.780665 Vib (V=0) 3 0.164069D+01 0.215027 0.495118 Vib (V=0) 4 0.144682D+01 0.160415 0.369370 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 0.875044D+06 5.942030 13.682030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000184 0.000002540 -0.000003634 2 6 0.000000980 0.000001750 0.000003034 3 6 -0.000019431 0.000005187 0.000000918 4 6 0.000007023 0.000000888 -0.000006022 5 6 -0.000002097 -0.000002903 0.000006100 6 1 -0.000000729 0.000001518 0.000002390 7 1 -0.000000529 0.000000154 0.000002952 8 1 0.000000959 -0.000000256 -0.000001679 9 1 -0.000000360 -0.000000303 -0.000000258 10 6 0.000016311 -0.000013421 -0.000003382 11 1 0.000001734 0.000000606 0.000000677 12 1 -0.000001923 0.000000059 -0.000001019 13 6 0.000054030 0.000021762 -0.000025432 14 1 -0.000007583 -0.000005746 0.000001856 15 1 -0.000005122 -0.000002386 0.000003653 16 6 -0.000002317 -0.000000655 0.000006005 17 16 0.000002083 0.000040550 0.000019291 18 8 -0.000044567 -0.000048626 -0.000000622 19 8 0.000001722 -0.000000717 -0.000004825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054030 RMS 0.000014316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039551 RMS 0.000006024 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= 50.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009182 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 2.63133 0.00000 0.00000 0.00000 0.00000 2.63133 R2 2.63824 0.00000 0.00000 0.00001 0.00001 2.63825 R3 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R4 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R5 2.64513 0.00000 0.00000 0.00000 0.00000 2.64514 R6 2.64807 0.00001 0.00000 0.00002 0.00002 2.64809 R7 2.85768 -0.00001 0.00000 -0.00003 -0.00003 2.85765 R8 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R9 2.63152 0.00000 0.00000 -0.00001 -0.00001 2.63151 R10 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 R11 2.05301 0.00000 0.00000 0.00000 0.00000 2.05302 R12 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R13 2.07450 0.00000 0.00000 0.00000 0.00000 2.07451 R14 3.48530 0.00001 0.00000 0.00009 0.00009 3.48540 R15 2.06713 -0.00001 0.00000 -0.00003 -0.00003 2.06710 R16 2.07435 0.00000 0.00000 -0.00002 -0.00002 2.07433 R17 2.86203 -0.00001 0.00000 -0.00006 -0.00006 2.86197 R18 2.72057 0.00004 0.00000 0.00021 0.00021 2.72078 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 2.08763 0.00000 0.00000 -0.00001 -0.00001 2.08762 A2 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A3 2.10090 0.00000 0.00000 0.00001 0.00001 2.10091 A4 2.08921 0.00000 0.00000 0.00001 0.00001 2.08922 A5 2.11405 0.00000 0.00000 0.00000 0.00000 2.11405 A6 2.07992 0.00000 0.00000 -0.00001 -0.00001 2.07992 A7 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 A8 2.07999 0.00000 0.00000 -0.00003 -0.00003 2.07995 A9 2.12657 0.00001 0.00000 0.00005 0.00005 2.12661 A10 2.11433 0.00000 0.00000 0.00002 0.00002 2.11435 A11 2.07834 0.00000 0.00000 -0.00001 -0.00001 2.07833 A12 2.09052 0.00000 0.00000 -0.00001 -0.00001 2.09050 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 1.94631 0.00000 0.00000 0.00003 0.00003 1.94633 A17 1.95461 0.00000 0.00000 -0.00002 -0.00002 1.95459 A18 1.98602 0.00000 0.00000 -0.00003 -0.00003 1.98599 A19 1.88542 0.00000 0.00000 0.00001 0.00001 1.88542 A20 1.85770 0.00000 0.00000 0.00004 0.00004 1.85774 A21 1.82597 0.00000 0.00000 -0.00003 -0.00003 1.82594 A22 1.88740 0.00000 0.00000 0.00007 0.00007 1.88747 A23 1.93934 0.00001 0.00000 0.00010 0.00010 1.93944 A24 1.82034 0.00000 0.00000 -0.00009 -0.00009 1.82026 A25 1.91666 0.00001 0.00000 0.00007 0.00007 1.91673 A26 1.90022 0.00000 0.00000 -0.00011 -0.00011 1.90011 A27 1.99514 0.00000 0.00000 -0.00005 -0.00005 1.99509 A28 2.08265 0.00000 0.00000 0.00002 0.00002 2.08267 A29 2.06842 0.00000 0.00000 -0.00002 -0.00002 2.06840 A30 2.13048 0.00000 0.00000 0.00000 0.00000 2.13047 A31 1.62863 0.00000 0.00000 0.00005 0.00005 1.62868 A32 1.86793 0.00000 0.00000 -0.00003 -0.00003 1.86789 A33 1.91957 0.00000 0.00000 0.00001 0.00001 1.91959 A34 1.98629 0.00000 0.00000 0.00005 0.00005 1.98634 D1 -3.13367 0.00000 0.00000 -0.00001 -0.00001 -3.13367 D2 0.00748 0.00000 0.00000 -0.00003 -0.00003 0.00745 D3 0.00716 0.00000 0.00000 0.00002 0.00002 0.00718 D4 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13487 D5 -0.00226 0.00000 0.00000 0.00002 0.00002 -0.00224 D6 3.13543 0.00000 0.00000 -0.00002 -0.00002 3.13541 D7 3.14010 0.00000 0.00000 -0.00001 -0.00001 3.14009 D8 -0.00540 0.00000 0.00000 -0.00005 -0.00005 -0.00544 D9 -0.00421 0.00000 0.00000 0.00004 0.00004 -0.00417 D10 -3.08550 0.00000 0.00000 0.00013 0.00013 -3.08536 D11 3.13694 0.00000 0.00000 0.00002 0.00002 3.13696 D12 0.05565 0.00000 0.00000 0.00012 0.00012 0.05577 D13 -3.10505 0.00000 0.00000 0.00010 0.00010 -3.10495 D14 0.03565 0.00000 0.00000 0.00007 0.00007 0.03572 D15 0.00941 0.00000 0.00000 0.00004 0.00004 0.00946 D16 -3.13307 0.00000 0.00000 0.00001 0.00001 -3.13306 D17 -0.61410 0.00000 0.00000 0.00001 0.00001 -0.61409 D18 1.50113 0.00000 0.00000 0.00003 0.00003 1.50116 D19 -2.71569 0.00000 0.00000 -0.00004 -0.00004 -2.71573 D20 2.55538 0.00000 0.00000 0.00007 0.00007 2.55545 D21 -1.61258 0.00000 0.00000 0.00009 0.00009 -1.61249 D22 0.45379 0.00000 0.00000 0.00002 0.00002 0.45381 D23 -0.00417 0.00000 0.00000 -0.00005 -0.00005 -0.00422 D24 3.07488 0.00000 0.00000 -0.00014 -0.00014 3.07474 D25 3.10948 0.00000 0.00000 -0.00011 -0.00011 3.10937 D26 -0.09466 0.00000 0.00000 -0.00020 -0.00020 -0.09486 D27 -0.00620 0.00000 0.00000 -0.00003 -0.00003 -0.00623 D28 3.13928 0.00000 0.00000 0.00001 0.00001 3.13929 D29 3.13629 0.00000 0.00000 0.00000 0.00000 3.13630 D30 -0.00141 0.00000 0.00000 0.00004 0.00004 -0.00137 D31 -0.88888 0.00000 0.00000 0.00007 0.00007 -0.88881 D32 1.06711 0.00000 0.00000 0.00010 0.00010 1.06721 D33 -3.03960 0.00000 0.00000 0.00003 0.00003 -3.03957 D34 -1.08361 0.00000 0.00000 0.00006 0.00006 -1.08355 D35 1.24989 0.00000 0.00000 0.00001 0.00001 1.24991 D36 -3.07730 0.00000 0.00000 0.00004 0.00004 -3.07726 D37 -0.80371 -0.00001 0.00000 -0.00001 -0.00001 -0.80372 D38 2.39994 0.00000 0.00000 0.00008 0.00008 2.40002 D39 1.28368 0.00000 0.00000 0.00018 0.00018 1.28386 D40 -1.79586 0.00000 0.00000 0.00027 0.00027 -1.79559 D41 -2.85812 0.00000 0.00000 0.00006 0.00006 -2.85806 D42 0.34552 0.00000 0.00000 0.00015 0.00015 0.34567 D43 3.13507 0.00000 0.00000 -0.00008 -0.00008 3.13498 D44 1.12345 0.00000 0.00000 -0.00007 -0.00007 1.12338 D45 -1.02684 0.00000 0.00000 -0.00005 -0.00005 -1.02689 D46 1.20338 0.00000 0.00000 -0.00006 -0.00006 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 0.000317 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.397713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,16) 1.3997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4013 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5122 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4036 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3925 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0864 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0953 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0978 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8443 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5145 -DE/DX = 0.0 ! ! R18 R(13,18) 1.4397 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6925 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4915 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6127 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.0146 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.3727 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.7029 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.1262 -DE/DX = 0.0 ! ! A6 A(7,2,16) 119.1708 -DE/DX = 0.0 ! ! A7 A(4,3,10) 118.9633 -DE/DX = 0.0 ! ! A8 A(4,3,16) 119.1745 -DE/DX = 0.0 ! ! A9 A(10,3,16) 121.8432 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1422 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.08 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.7777 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.6149 -DE/DX = 0.0 ! ! A14 A(1,5,9) 120.4024 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.9824 -DE/DX = 0.0 ! ! A16 A(3,10,11) 111.5151 -DE/DX = 0.0 ! ! A17 A(3,10,12) 111.9909 -DE/DX = 0.0 ! ! A18 A(3,10,17) 113.7905 -DE/DX = 0.0 ! ! A19 A(11,10,12) 108.0263 -DE/DX = 0.0 ! ! A20 A(11,10,17) 106.4385 -DE/DX = 0.0 ! ! A21 A(12,10,17) 104.6203 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.1401 -DE/DX = 0.0 ! ! A23 A(14,13,16) 111.1158 -DE/DX = 0.0 ! ! A24 A(14,13,18) 104.2981 -DE/DX = 0.0 ! ! A25 A(15,13,16) 109.8166 -DE/DX = 0.0 ! ! A26 A(15,13,18) 108.8744 -DE/DX = 0.0 ! ! A27 A(16,13,18) 114.3131 -DE/DX = 0.0 ! ! A28 A(2,16,3) 119.3268 -DE/DX = 0.0 ! ! A29 A(2,16,13) 118.5116 -DE/DX = 0.0 ! ! A30 A(3,16,13) 122.0674 -DE/DX = 0.0 ! ! A31 A(10,17,18) 93.3137 -DE/DX = 0.0 ! ! A32 A(10,17,19) 107.0243 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.9835 -DE/DX = 0.0 ! ! A34 A(13,18,17) 113.8058 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -179.5458 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 0.4287 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.4102 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -179.6153 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.1296 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.6467 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.9145 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.3092 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -0.2415 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -176.7859 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 179.7331 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 3.1887 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -177.906 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 2.0427 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 0.5394 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -179.5119 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -35.1854 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 86.0083 -DE/DX = 0.0 ! ! D19 D(4,3,10,17) -155.5977 -DE/DX = 0.0 ! ! D20 D(16,3,10,11) 146.4125 -DE/DX = 0.0 ! ! D21 D(16,3,10,12) -92.3938 -DE/DX = 0.0 ! ! D22 D(16,3,10,17) 26.0002 -DE/DX = 0.0 ! ! D23 D(4,3,16,2) -0.2389 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) 176.1778 -DE/DX = 0.0 ! ! D25 D(10,3,16,2) 178.16 -DE/DX = 0.0 ! ! D26 D(10,3,16,13) -5.4234 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) -0.3553 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.8674 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 179.6963 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.081 -DE/DX = 0.0 ! ! D31 D(3,10,17,18) -50.9292 -DE/DX = 0.0 ! ! D32 D(3,10,17,19) 61.1408 -DE/DX = 0.0 ! ! D33 D(11,10,17,18) -174.1562 -DE/DX = 0.0 ! ! D34 D(11,10,17,19) -62.0863 -DE/DX = 0.0 ! ! D35 D(12,10,17,18) 71.6135 -DE/DX = 0.0 ! ! D36 D(12,10,17,19) -176.3165 -DE/DX = 0.0 ! ! D37 D(14,13,16,2) -46.049 -DE/DX = 0.0 ! ! D38 D(14,13,16,3) 137.5062 -DE/DX = 0.0 ! ! D39 D(15,13,16,2) 73.5496 -DE/DX = 0.0 ! ! D40 D(15,13,16,3) -102.8951 -DE/DX = 0.0 ! ! D41 D(18,13,16,2) -163.7582 -DE/DX = 0.0 ! ! D42 D(18,13,16,3) 19.7971 -DE/DX = 0.0 ! ! D43 D(14,13,18,17) 179.6262 -DE/DX = 0.0 ! ! D44 D(15,13,18,17) 64.3689 -DE/DX = 0.0 ! ! D45 D(16,13,18,17) -58.8337 -DE/DX = 0.0 ! ! D46 D(10,17,18,13) 68.9483 -DE/DX = 0.0 ! ! D47 D(19,17,18,13) -40.5094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-1-12-1\Freq\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\24-Nov-2 016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\Title Card Required\\0,1\C,3.0706837192,0.5303994146,-0.2697285 917\C,1.9278624326,1.3155054668,-0.1414216998\C,0.5793486488,-0.655326 0388,0.247624096\C,1.7326772886,-1.438727552,0.1070724948\C,2.97219418 29,-0.8567067947,-0.145951386\H,4.0318039843,0.9975714431,-0.465727719 2\H,2.0017138423,2.3963407607,-0.2450083186\H,1.652070802,-2.519540988 4,0.199078143\H,3.8546015282,-1.4819551398,-0.2494192176\C,-0.73277115 21,-1.3348497195,0.5691736603\H,-0.807862929,-2.3136195495,0.083415128 \H,-0.8665502217,-1.4803605858,1.6490112785\C,-0.5362351108,1.64059091 15,0.1739500906\H,-0.3372641301,2.5341539634,0.7727153334\H,-0.8072584 158,1.9620268632,-0.840036066\C,0.6793115169,0.7388107357,0.1190136972 \S,-2.2166289718,-0.3750417401,0.0414092395\O,-1.6889236917,1.04436621 27,0.7972156703\O,-2.1349073226,-0.2242766632,-1.4401788328\\Version=E S64L-G09RevD.01\State=1-A\HF=-858.2492851\RMSD=5.668e-09\RMSF=1.432e-0 5\ZeroPoint=0.1462753\Thermal=0.1552125\Dipole=0.9824131,-0.2488546,0. 7006979\DipoleDeriv=0.0728131,0.0626033,-0.0334351,0.0805646,-0.009273 9,-0.0227659,-0.039539,-0.0110308,-0.0939524,-0.1058966,0.0419481,-0.0 186281,0.0532949,0.1429064,-0.023153,-0.0005659,-0.0366266,-0.1045963, 0.1012957,0.0944919,-0.0450369,0.2828991,-0.0882895,0.021237,-0.166281 8,-0.0056724,-0.0163165,-0.1239851,0.0301865,-0.0233968,-0.0716485,0.1 486893,-0.0293917,0.000185,-0.0281541,-0.0921077,0.030563,-0.0933635,- 0.0234065,-0.0930633,-0.0112164,0.0204364,-0.0036265,0.0111411,-0.1025 82,-0.085733,-0.0638364,0.0343656,-0.0693968,0.0318545,0.0170211,0.035 3253,0.0151468,0.1052853,0.0623259,0.0142791,0.0074118,-0.0181882,-0.1 101407,0.0173343,0.0086974,0.0102911,0.0988034,0.0601824,-0.042456,0.0 097922,-0.010974,-0.1046544,0.0175664,0.0062007,0.0207617,0.0977019,-0 .0684692,0.0800512,0.0194314,0.0830551,0.0055994,-0.0060072,0.0232373, -0.0072014,0.1097526,-0.1793068,0.1388966,-0.1077705,-0.0097665,0.0515 841,0.0257485,0.0050522,0.0694928,0.0385313,0.0006129,0.02477,-0.00731 6,-0.0366777,-0.0615986,-0.0306749,-0.0189471,-0.0523782,0.0472928,-0. 076367,-0.0241686,0.0270639,-0.0134573,0.0428258,0.023873,0.045044,0.0 43483,-0.064819,0.699225,0.1717447,-0.0385249,0.0638152,0.3476385,-0.0 432255,-0.2493106,-0.1357775,0.3110298,-0.0311336,-0.0743422,-0.022309 7,-0.0116507,-0.0697221,-0.0715816,0.0276625,-0.058146,0.0369702,-0.07 29373,0.0430871,-0.0319735,0.0375338,0.0261552,0.0092271,0.0313903,0.0 855241,-0.048773,0.0179274,-0.1315914,0.019988,-0.1305852,-0.06549,0.0 042096,0.0865147,0.0021189,-0.0530743,1.1168455,0.0851855,0.198751,0.0 925287,1.0383476,0.0986227,0.6526897,0.1813266,1.1882498,-0.8997058,-0 .3406516,-0.0589185,-0.2308473,-0.8920841,-0.1154246,0.0733596,-0.0689 775,-0.4919243,-0.5182565,-0.0168344,0.0939127,0.002564,-0.4231311,0.0 869484,-0.517088,-0.0353219,-0.9654717\Polar=125.4786694,0.311098,107. 80819,-4.5254482,-3.343562,60.0383608\PG=C01 [X(C8H8O2S1)]\NImag=0\\0. 72019254,0.01905106,0.68628242,-0.09977932,-0.04672900,0.14930779,-0.2 7604527,0.07033246,0.03056106,0.66454930,0.13651218,-0.19813075,-0.011 09169,-0.02063897,0.73094931,0.02445333,0.00134441,-0.06230580,-0.0863 4746,-0.04708788,0.14841947,-0.01300502,0.02856341,-0.00108260,0.02576 991,-0.03186955,-0.00147922,0.61755328,0.02725118,-0.05717232,-0.00052 521,-0.08043500,-0.01730687,0.01646986,-0.02733608,0.65335354,-0.00087 293,-0.00203146,-0.00699053,0.00184171,0.00825922,0.00743514,-0.080296 97,-0.03736462,0.18244551,0.02590002,-0.08158650,0.00303320,-0.0661970 0,0.00517150,0.01092354,-0.24978913,0.05938309,0.02570079,0.66345240,- 0.03216711,-0.01797413,0.00733947,0.00522074,-0.00278608,-0.00147357,0 .12604410,-0.18697734,-0.01330550,0.01422048,0.72909912,-0.00009630,0. 01502022,0.00656078,0.00849130,-0.00113137,-0.00967012,0.02186902,-0.0 0361396,-0.06688903,-0.09316817,-0.04579424,0.15003652,-0.12841076,0.0 1881050,0.01030486,0.04027480,0.02306293,-0.00839621,-0.05578251,0.034 82465,0.00863083,-0.30133461,-0.11401658,0.04975437,0.71060124,-0.0469 3937,-0.33843214,0.02962115,0.07181851,-0.03552201,-0.01007642,-0.0164 2672,0.06391266,-0.00132264,-0.04714600,-0.16663818,0.01651499,-0.0396 3729,0.69635543,0.01516712,0.01844659,-0.06369777,-0.01093197,-0.00050 038,0.00980439,0.01263912,-0.01062899,0.00542427,0.04448537,0.02761492 ,-0.06870011,-0.09566846,-0.03623216,0.14729530,-0.27842729,-0.1059085 9,0.04868977,-0.01849786,-0.01357170,0.00449726,0.00028026,0.00080371, -0.00016373,0.00178978,0.00002815,0.00085288,0.00208507,0.00103279,-0. 00004150,0.29418222,-0.10608701,-0.11224411,0.02348675,0.01742880,0.01 179070,-0.00357824,0.00080882,-0.00093356,-0.00013835,0.00123489,-0.00 571535,0.00076750,-0.02991505,-0.00804169,0.00582351,0.11433956,0.1146 9884,0.04861324,0.02347786,-0.04535484,0.00201062,0.00136402,0.0016853 5,-0.00010808,-0.00007613,-0.00046168,0.00069352,0.00096416,0.00680794 ,0.00246800,0.00067606,0.00189432,-0.05360149,-0.02591631,0.03627006,0 .00646326,0.02762457,-0.00312512,-0.06174174,-0.01908693,0.00607816,-0 .00468328,-0.00100105,0.00203737,-0.00129651,0.00005070,0.00015269,-0. 00413999,0.00241107,0.00168023,0.00088524,-0.00051386,-0.00075459,0.06 120718,-0.00376427,-0.01426054,0.00220204,-0.01806942,-0.32915611,0.02 752172,-0.00234529,0.00109890,0.00081457,0.00007923,0.00072223,-0.0000 6520,0.00377841,0.00026054,-0.00004390,0.00012870,0.00093806,-0.000420 29,0.02009172,0.35136430,-0.00020811,-0.00341514,0.00290512,0.00533420 ,0.02762828,-0.03905225,0.00196696,0.00034548,0.00608225,0.00011403,-0 .00012632,-0.00016305,0.00157691,0.00021714,0.00669170,-0.00080017,-0. 00031788,-0.00378191,-0.00776859,-0.03072673,0.02888936,-0.00485643,-0 .00130862,0.00213204,-0.00123519,0.00022439,0.00018736,0.00456553,0.02 600742,-0.00216285,-0.06069386,-0.01963587,0.00567131,0.00274241,-0.02 987817,0.00231921,0.00000534,-0.00157409,0.00014802,0.00018739,-0.0000 6051,-0.00024286,0.06127737,-0.00263590,0.00111804,0.00081980,0.000203 20,0.00072049,-0.00009372,-0.00333676,-0.01516257,0.00181204,-0.019449 53,-0.33148535,0.02454487,0.00139593,-0.00948686,0.00076637,0.00014307 ,-0.00058495,0.00000782,-0.00002652,-0.00011008,-0.00005599,0.02123182 ,0.35317005,0.00218848,0.00063282,0.00660708,0.00007011,-0.00008522,-0 .00019440,-0.00050587,-0.00318621,0.00306389,0.00575961,0.02446547,-0. 03843957,-0.00000293,0.00600979,0.00218399,0.00004794,0.00032915,0.000 26610,-0.00021654,-0.00008177,-0.00111758,-0.00784430,-0.02721064,0.02 843854,0.00589580,-0.00313819,-0.00038384,0.00152446,-0.00090093,0.001 00065,-0.00265795,-0.00360221,0.00204080,-0.01839610,0.01857560,0.0021 0695,-0.24419247,0.13090196,0.02576334,0.00066032,0.00033849,-0.000781 72,0.00019755,-0.00026116,0.00003827,0.00087743,-0.00029713,-0.0008101 7,0.25713491,0.02782592,-0.01265987,-0.00360910,-0.00207945,-0.0053533 4,0.00130902,-0.00264726,-0.00047940,0.00110855,-0.01251747,0.01165937 ,0.00146476,0.13104829,-0.15302416,-0.01360281,-0.00040006,0.00107283, -0.00030005,0.00146318,-0.00082910,-0.00015019,0.00034730,0.00088811,- 0.00042070,-0.14151525,0.15881385,-0.00279524,0.00175806,0.00256347,0. 00114635,0.00104481,0.00660648,0.00154734,0.00156997,0.00693526,0.0047 7789,-0.00386512,0.00152123,0.02575608,-0.01380313,-0.03830192,-0.0007 1024,-0.00041771,-0.00359568,-0.00005325,0.00007656,0.00029807,-0.0008 6731,-0.00026163,-0.00378717,-0.02887925,0.01412071,0.02905900,-0.0004 3862,-0.00045558,-0.00002130,0.00248090,0.00094378,0.00129921,-0.16502 054,-0.03705229,0.02279646,-0.03475883,-0.01251969,0.01036788,-0.00003 319,0.00480136,0.00052026,-0.00002822,-0.00019136,-0.00025880,0.000134 59,0.00036084,0.00012167,0.00133841,-0.00183272,-0.00054594,-0.0008197 6,-0.00056480,0.00027659,0.38462230,0.00026850,-0.00124743,-0.00027439 ,0.00181714,-0.00469895,0.00109346,-0.05328241,-0.11234073,0.01130831, 0.01011935,0.01107084,-0.00307799,0.00404766,-0.00124369,-0.00083784,- 0.00003155,0.00017825,0.00005698,-0.00122837,-0.00045146,0.00039757,0. 00141494,0.00072108,0.00010368,0.00107851,0.00049915,-0.00011730,0.051 12184,0.50540142,0.00029306,0.00056851,-0.00063908,0.00068413,-0.00026 558,0.00674950,0.02748791,0.01157997,-0.07725709,0.00548736,0.00167883 ,0.00265035,-0.00005778,-0.00024222,0.00626460,-0.00023591,-0.00013019 ,-0.00104943,-0.00006767,-0.00007017,0.00037278,-0.00039039,-0.0004281 0,-0.00312295,-0.00005116,-0.00001406,0.00021842,-0.04387913,0.0568089 5,0.53614989,-0.00025194,0.00001406,-0.00013478,0.00068355,-0.00103592 ,0.00085372,-0.00145705,-0.02682719,-0.01141099,0.00133822,-0.00165081 ,0.00054279,0.00013138,-0.00009050,0.00004195,-0.00000290,0.00005246,- 0.00001323,-0.00035253,-0.00017109,0.00017797,-0.00034893,0.00081489,- 0.00011833,0.00000482,0.00002921,-0.00001575,-0.04838485,-0.01128670,- 0.00667497,0.05378824,0.00006247,0.00039446,-0.00005892,0.00043294,-0. 00055363,0.00015611,-0.00260092,-0.01347075,-0.00423668,0.00281268,0.0 0092138,0.00007811,-0.00046797,-0.00025801,0.00074534,-0.00005663,0.00 003691,-0.00010193,-0.00018555,-0.00011293,0.00008638,-0.00047381,0.00 059388,-0.00058137,-0.00002815,0.00000246,-0.00003055,-0.01637368,-0.2 6006214,-0.10943491,0.01762252,0.27888066,-0.00020636,0.00038427,0.000 09953,0.00047410,0.00034916,-0.00021037,0.00206157,0.00974916,0.004186 08,0.00011287,-0.00013855,0.00044879,-0.00029470,-0.00005054,-0.000078 98,0.00000943,0.00000899,-0.00000791,0.00008391,0.00005971,-0.00012578 ,-0.00025455,0.00002610,0.00012948,-0.00002629,-0.00002421,-0.00003046 ,-0.00732108,-0.10850452,-0.10223682,0.00556391,0.11803760,0.10683471, -0.00008062,-0.00068652,0.00026087,-0.00133471,-0.00006019,-0.00122994 ,-0.00596767,-0.00695142,0.02820268,-0.00009669,-0.00137142,-0.0004849 1,0.00005057,-0.00020754,-0.00126827,0.00002015,0.00001126,0.00018431, -0.00011768,-0.00012474,-0.00003764,-0.00003301,0.00045424,0.00054524, -0.00009847,0.00003421,0.00004579,-0.04545248,-0.00269514,0.03054336,0 .00051080,-0.00019940,-0.00034938,0.05491547,-0.00049753,0.00085808,0. 00009709,0.00074510,-0.00010586,-0.00088600,-0.00339382,-0.00139241,0. 01430831,0.00157189,0.00001270,0.00021518,-0.00084076,-0.00097785,-0.0 0014453,-0.00000337,0.00001057,0.00003802,-0.00004603,-0.00005885,0.00 004378,0.00008188,0.00007340,0.00006807,-0.00004373,-0.00001910,-0.000 03533,-0.00633614,-0.05020594,0.03241802,0.00157979,0.00554696,-0.0296 3229,0.00603595,0.05136801,-0.00012384,-0.00009920,-0.00002448,0.00032 542,0.00013985,-0.00003677,0.00357219,0.00199699,-0.00177154,-0.000598 95,0.00061164,0.00043786,0.00040279,0.00032088,0.00018957,0.00000272,0 .00000483,-0.00004070,0.00004784,0.00003947,0.00001967,0.00003095,-0.0 0006189,-0.00035590,0.00004220,0.00001030,0.00001298,0.02896233,0.0294 1816,-0.30279566,0.00079948,0.00200944,-0.01288675,-0.03228697,-0.0340 0013,0.32491645,-0.00006873,-0.00352768,0.00189054,-0.02916016,0.01393 018,0.00221849,0.01131706,0.00820200,-0.00128378,-0.00050907,-0.003856 88,0.00125823,0.00011488,0.00056696,0.00000153,-0.00002070,0.00033523, -0.00000846,0.00017762,0.00143297,-0.00090670,0.00069366,-0.00134167,- 0.00030092,0.00001629,-0.00008634,-0.00018150,0.00000002,0.00443323,0. 00163346,-0.00217970,0.00058875,-0.00059591,-0.00111029,-0.00031337,0. 00037271,0.43755606,-0.00667227,0.00025783,0.00068291,-0.00313311,0.01 315028,-0.00065847,0.02902555,-0.01815045,-0.00117878,-0.00105985,-0.0 0431317,0.00131889,-0.00051853,-0.00293112,0.00022707,-0.00118773,0.00 077433,0.00019889,-0.00163265,-0.00015450,0.00059816,0.00122364,-0.000 59527,-0.00007339,-0.00003649,0.00009756,0.00006390,0.00139869,0.00408 817,0.00131862,-0.00096600,0.00128129,-0.00046447,-0.00012105,-0.00052 511,0.00027397,0.00360495,0.56234760,0.00344783,-0.00056219,0.00545429 ,0.00359460,-0.00243720,0.00295433,-0.00372319,-0.00207275,0.00431336, -0.00000578,0.00124358,0.00764436,0.00028709,0.00197066,-0.00114535,0. 00018413,-0.00018394,0.00018576,-0.00055859,-0.00072654,-0.00252119,-0 .00004151,0.00040258,0.00056432,-0.00010003,-0.00005396,-0.00091634,-0 .00088891,-0.00086346,-0.00683485,0.00034552,-0.00022163,0.00037439,0. 00129549,0.00094465,-0.00011665,0.04758477,0.04626975,0.56058468,0.000 38187,-0.00015921,0.00004877,0.00064203,0.00139094,-0.00067606,-0.0038 4230,0.00015042,0.00139504,0.00004654,0.00091841,-0.00106352,-0.000011 56,0.00034321,0.00011217,-0.00002010,-0.00002057,0.00003262,-0.0001259 4,-0.00062705,-0.00004013,-0.00031049,0.00023252,-0.00009671,-0.000000 22,-0.00002479,-0.00001322,0.00008032,0.00007139,0.00024239,0.00018179 ,0.00003355,0.00007295,0.00019049,0.00003446,-0.00001954,-0.05184850,- 0.03106737,-0.02461364,0.06904331,0.00078341,-0.00051349,0.00094471,-0 .00232838,0.00077411,0.00112597,0.00266206,0.00021313,-0.00097440,-0.0 0034427,-0.00052550,0.00074675,0.00005464,0.00045856,-0.00014977,0.000 02961,-0.00000151,-0.00004576,0.00029228,0.00051470,-0.00093281,0.0001 8579,-0.00015754,0.00002313,0.00001298,0.00002839,-0.00017130,-0.00017 270,0.00024539,-0.00030206,0.00003617,-0.00003077,0.00002349,-0.000031 25,-0.00005314,-0.00000412,-0.03512763,-0.22004909,-0.12315879,0.04426 893,0.24196076,0.00029140,-0.00006928,-0.00028994,-0.00014119,-0.00066 274,0.00095024,0.00018102,0.00011964,-0.00051570,-0.00042835,0.0001097 5,0.00001192,0.00021868,0.00029115,-0.00002524,0.00004040,-0.00003094, -0.00000040,0.00039310,0.00019701,-0.00009701,0.00000921,0.00000854,-0 .00000978,0.00000148,0.00002308,-0.00000340,0.00026380,-0.00008336,0.0 0009371,-0.00006569,-0.00003665,0.00000477,-0.00008190,-0.00001851,-0. 00000182,-0.02995603,-0.12747767,-0.13744645,0.02575696,0.13037616,0.1 4168185,0.00064076,-0.00014237,0.00060751,0.00020567,0.00121203,0.0006 0499,-0.00184927,-0.00136254,-0.00034921,-0.00076294,0.00034669,0.0013 3844,0.00004391,0.00087096,-0.00025890,-0.00007438,-0.00004317,-0.0000 6106,-0.00028823,-0.00053531,-0.00023850,-0.00009611,0.00017280,0.0001 3764,-0.00001699,-0.00001884,-0.00009856,-0.00042684,-0.00063123,-0.00 088335,0.00030591,-0.00007028,0.00002826,0.00025264,0.00010600,-0.0001 3620,-0.06628385,0.02126903,-0.07377620,0.00006866,0.00208227,-0.00546 789,0.08011977,0.00047610,-0.00097853,-0.00102577,-0.00138806,-0.00006 849,0.00029106,0.00161401,0.00020801,-0.00058563,-0.00062093,-0.000266 97,-0.00091334,0.00037609,0.00049263,0.00005958,0.00009005,-0.00002304 ,0.00000419,0.00010414,0.00022800,0.00043942,0.00008210,-0.00014532,-0 .00002961,0.00003646,0.00000709,0.00011355,-0.00032341,-0.00045652,0.0 0044585,0.00005526,-0.00010981,-0.00003174,-0.00028710,-0.00009283,-0. 00010872,0.02020219,-0.07006740,0.06053939,-0.00660760,0.00931790,-0.0 2521248,-0.01922264,0.07445081,-0.00085171,0.00060425,0.00030627,0.001 13248,0.00031949,0.00039564,0.00004629,-0.00043295,-0.00001207,0.00033 111,-0.00007192,-0.00040746,-0.00005047,-0.00075247,0.00008174,-0.0000 2371,0.00004729,0.00004082,-0.00029307,-0.00001495,-0.00035410,0.00003 014,-0.00004798,-0.00001321,-0.00003173,-0.00001839,-0.00004990,0.0003 4410,0.00066417,0.00015302,-0.00024956,0.00002684,-0.00001891,-0.00016 765,-0.00005310,0.00014632,-0.06476201,0.06327122,-0.26615979,-0.00592 267,0.00432144,-0.01582450,0.06286251,-0.07424038,0.29143768,-0.057130 72,0.03454538,0.00757944,-0.27733313,-0.10446654,0.04471401,-0.1259463 7,0.02147119,0.00898609,0.04215075,0.02291608,-0.00640568,-0.02180769, -0.03363890,0.00480384,-0.00212023,0.00330815,0.00148339,0.00236207,-0 .00012899,0.00080719,-0.00404053,0.00373996,0.00177613,-0.00004680,-0. 00095900,-0.00003885,-0.00105785,-0.02970328,0.00229046,-0.00502859,-0 .00215173,0.00095123,-0.00062961,-0.00161288,0.00020505,-0.15060550,0. 04863108,0.00259807,0.00456917,0.00056139,-0.00077518,-0.00791706,0.01 100122,-0.00246538,0.63911599,-0.01479020,0.06487347,-0.00207207,-0.04 145455,-0.16098597,0.01412697,-0.03958895,-0.30458223,0.02781866,0.070 75479,-0.03627746,-0.00732923,-0.03214646,-0.04615678,0.00839863,0.004 33815,-0.00179708,0.00011961,-0.02875114,-0.01033320,0.00610506,0.0023 0803,0.00001154,-0.00003208,-0.00092044,-0.00066097,-0.00000999,-0.010 71343,-0.01093362,0.00230863,-0.00009359,0.00083308,0.00001056,0.00150 112,-0.00058858,-0.00120618,0.05757706,-0.14122848,0.00078671,0.022939 66,-0.01752529,0.00336230,0.01140311,-0.00672364,-0.00059878,0.0166809 9,0.65774706,0.01081880,-0.01079479,0.00521753,0.04020437,0.02635095,- 0.07344189,0.01343738,0.01885326,-0.06952607,-0.00965527,0.00052787,0. 00912690,0.00520224,0.00792810,-0.00802844,0.00104051,0.00032913,0.007 16575,0.00258735,0.00105437,0.00222013,0.00136881,-0.00022179,0.005803 79,-0.00003894,0.00015900,-0.00046103,0.00080085,0.00805160,0.00355487 ,0.00031171,-0.00033950,-0.00007255,0.00019225,0.00010188,0.00003486,- 0.00052059,0.00222614,-0.07547466,0.01322505,-0.01037872,0.00297152,-0 .02121003,0.01898334,0.00468883,-0.07499623,-0.05397936,0.18627831,0.0 0075148,-0.00009004,-0.00013562,-0.00057668,-0.00026859,0.00052018,-0. 03675043,0.01979000,-0.00837922,-0.00374421,-0.00548737,-0.00089730,-0 .00050546,0.00187186,0.00098002,0.00024860,-0.00005325,-0.00010151,0.0 0026874,0.00037438,-0.00012641,-0.00005894,0.00003855,-0.00041958,-0.0 0027280,-0.00027171,0.00026308,-0.11765661,-0.00299491,0.01023172,0.00 306408,-0.00098935,0.00039813,0.00473918,-0.00146954,0.00064255,-0.020 49460,-0.03899534,-0.01116651,-0.00395721,-0.00052947,0.00266906,0.001 86429,0.00121247,-0.00180105,0.00143253,0.00209433,-0.00127637,0.30513 758,-0.00037001,0.00016889,0.00028929,0.00216374,-0.00327350,0.0001033 1,0.00385382,0.01069535,-0.00537292,-0.00348971,-0.00230536,0.00070509 ,0.00040853,-0.00002991,0.00033161,0.00030630,-0.00027660,-0.00015436, -0.00069718,-0.00021531,-0.00001109,0.00047876,-0.00052392,-0.00008012 ,-0.00032476,-0.00019030,0.00013717,0.03876063,-0.05004213,0.00164611, 0.01664769,-0.01309040,0.00803718,-0.00064150,-0.00251207,0.00033311,- 0.04178117,-0.04292303,-0.00633632,-0.00213607,0.00126663,0.00327094,0 .00466117,0.00202116,-0.00414116,-0.00030592,0.00414173,-0.00128746,0. 04296641,0.27299715,0.00040191,0.00044959,0.00003467,0.00119825,-0.001 00597,-0.00080464,0.00255934,-0.00720674,0.00554435,0.00328497,0.00158 036,-0.00132376,0.00046654,-0.00071551,-0.00040147,0.00029525,0.000022 85,0.00009143,-0.00009464,0.00014378,0.00001581,-0.00012676,0.00006358 ,0.00030786,0.00042884,0.00004022,-0.00001911,-0.00989118,0.01044845,- 0.05210330,0.01037321,-0.00771837,0.00235866,-0.02309432,0.01559400,-0 .00874491,-0.01577685,-0.00223544,0.02021479,0.00339152,0.00333419,-0. 00269224,0.00429904,0.00594920,-0.00376629,0.00274409,0.00186063,-0.00 208459,-0.03742609,-0.04223116,0.61710604,-0.00145208,-0.00210767,-0.0 0049821,-0.00442213,0.00931133,0.00117877,0.00224125,-0.00883354,0.000 96235,0.00125460,0.00145571,-0.00023105,0.00004818,-0.00010263,-0.0000 5319,-0.00093015,0.00053138,-0.00002219,0.00089295,-0.00010082,0.00023 914,-0.00004345,0.00046583,0.00013427,0.00010755,0.00026957,-0.0000586 3,0.00965968,0.01888861,0.00282021,-0.00267959,0.00303641,-0.00106667, 0.00101696,-0.00011619,0.00025026,-0.12766755,-0.02355883,0.05272160,- 0.01634054,-0.01314843,0.00823418,-0.00518213,-0.00791609,0.01252989,- 0.03589859,-0.02053973,0.01894246,-0.06312445,-0.04773245,-0.00429552, 0.23065451,0.00143172,-0.00033680,-0.00001118,-0.00040119,0.00013138,0 .00017920,-0.00853487,-0.00192676,0.00116546,0.00080260,0.00161740,0.0 0043432,-0.00009523,0.00100367,-0.00026046,-0.00004306,0.00008285,0.00 010546,0.00099290,0.00045796,-0.00015000,-0.00050170,0.00080162,0.0001 6607,0.00010050,0.00012892,-0.00015102,-0.00595680,-0.03164924,-0.0139 4745,0.00703322,-0.00308196,0.00290196,0.00045058,0.00022390,-0.000750 32,-0.02858302,-0.08467337,0.02010380,-0.03118648,-0.01689641,0.017383 14,-0.01964360,-0.00894886,0.01204318,0.00857550,0.01125871,-0.0073434 1,-0.00690255,-0.11523647,-0.04143319,0.08566484,0.24011901,-0.0005016 3,0.00147228,0.00016051,0.00106416,-0.00148581,0.00041675,-0.00162158, 0.00139829,-0.00063822,0.00110442,-0.00006934,-0.00057080,-0.00059230, -0.00089100,0.00028759,0.00009548,-0.00005262,-0.00007117,-0.00007649, 0.00021585,-0.00019727,-0.00013835,-0.00000421,-0.00007856,-0.00000448 ,-0.00002068,-0.00002141,-0.00080915,-0.00434221,0.00401515,0.00014322 ,-0.00024415,0.00119896,0.00105789,-0.00155571,0.00144461,0.05328654,0 .01209736,-0.10593147,-0.01064995,-0.00403330,0.00952084,0.03426317,0. 01775838,-0.01183322,0.00701990,0.00118052,0.00090435,0.01910555,-0.00 571511,-0.06891094,-0.08706323,0.01493756,0.18029386,-0.00005826,0.000 16953,0.00005274,0.00041327,0.00014006,-0.00040076,0.00502425,-0.00448 234,0.00232556,0.00164664,0.00092907,-0.00005890,0.00012579,-0.0005515 7,-0.00029187,-0.00003514,0.00000933,0.00007741,-0.00003069,-0.0000576 1,-0.00000723,0.00002941,0.00002743,0.00020187,0.00008243,0.00006729,- 0.00010133,0.01576157,0.00859240,-0.02947372,0.00067730,-0.00099185,0. 00035859,-0.00677502,0.00451829,-0.00249099,0.00007307,0.00379626,0.00 281528,0.00125271,0.00071258,-0.00114306,-0.00060382,0.00111573,-0.000 65750,-0.00006784,-0.00059875,-0.00043437,-0.07036509,-0.01276829,0.06 126242,0.01186498,-0.00320336,-0.01568318,0.04098443,0.00026112,-0.000 00307,-0.00008587,-0.00023449,0.00042531,0.00013319,-0.00120915,0.0004 1378,-0.00008413,0.00006377,0.00016185,0.00011466,-0.00016976,0.000258 91,-0.00001278,-0.00003738,0.00003455,0.00000175,0.00013871,0.00009737 ,0.00002489,-0.00015332,0.00015367,-0.00001708,0.00002392,0.00001851,- 0.00002164,-0.00489454,0.00112756,0.01606126,-0.00176349,0.00227931,-0 .00074188,0.00488989,-0.00156189,0.00107193,0.00374425,0.00361394,0.00 435567,0.00144564,0.00097317,-0.00155007,-0.00045407,0.00115581,-0.000 92580,0.00153632,-0.00107230,-0.00022062,-0.01029590,-0.06067190,0.063 05951,0.00453271,0.00692446,-0.03064608,0.00257579,0.04567097,-0.00023 973,-0.00045780,0.00008541,-0.00071223,0.00029806,0.00029895,0.0014493 8,0.00302495,-0.00136817,-0.00195216,-0.00129148,0.00091725,-0.0000055 3,0.00053616,0.00026180,-0.00017901,-0.00005382,-0.00004382,-0.0000521 1,-0.00017554,-0.00008474,0.00017183,-0.00006576,-0.00024592,-0.000314 93,-0.00002148,-0.00002849,-0.00213765,-0.00025028,-0.01418313,-0.0004 7017,0.00186484,0.00003317,-0.00332689,0.00249663,-0.00042714,0.006046 49,0.00354134,-0.00574351,-0.00118202,-0.00074479,0.00167163,-0.001661 66,-0.00243629,0.00118915,-0.00127756,-0.00085062,0.00112241,0.0269193 6,0.05047590,-0.50482234,-0.00472445,-0.00537311,-0.00998954,-0.016350 95,-0.05051692,0.53135703\\0.00000018,-0.00000254,0.00000363,-0.000000 98,-0.00000175,-0.00000303,0.00001943,-0.00000519,-0.00000092,-0.00000 702,-0.00000089,0.00000602,0.00000210,0.00000290,-0.00000610,0.0000007 3,-0.00000152,-0.00000239,0.00000053,-0.00000015,-0.00000295,-0.000000 96,0.00000026,0.00000168,0.00000036,0.00000030,0.00000026,-0.00001631, 0.00001342,0.00000338,-0.00000173,-0.00000061,-0.00000068,0.00000192,- 0.00000006,0.00000102,-0.00005403,-0.00002176,0.00002543,0.00000758,0. 00000575,-0.00000186,0.00000512,0.00000239,-0.00000365,0.00000232,0.00 000066,-0.00000600,-0.00000208,-0.00004055,-0.00001929,0.00004457,0.00 004863,0.00000062,-0.00000172,0.00000072,0.00000483\\\@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 27 minutes 0.1 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 14:44:41 2016.