Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10041081/Gau-88162.inp" -scrdir="/home/scan-user-1/run/10041081/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 88163. 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 21-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.509074.cx1/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.56515 -1.55536 0.12494 C -0.58443 -0.60616 0.64649 C -0.88554 0.81567 0.51373 C -2.13064 1.19714 -0.1436 C -3.01051 0.27106 -0.59302 C -2.71835 -1.14003 -0.45095 H -1.33632 -2.61443 0.23666 H -2.32833 2.26457 -0.24841 H -3.94754 0.55212 -1.06844 H -3.45725 -1.84963 -0.8237 O 1.45939 1.18656 -0.554 C 0.63189 -1.04372 1.10593 H 1.24731 -0.4678 1.78931 H 0.89055 -2.09475 1.12567 C 0.0425 1.76619 0.8507 H 0.86702 1.59361 1.53278 H -0.06722 2.80554 0.56384 O 3.25467 -0.65171 -0.16759 S 1.9838 -0.16855 -0.60376 Add virtual bond connecting atoms C15 and O11 Dist= 3.93D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 estimate D2E/DX2 ! ! R2 R(1,6) 1.3543 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4594 estimate D2E/DX2 ! ! R5 R(2,12) 1.3718 estimate D2E/DX2 ! ! R6 R(3,4) 1.4587 estimate D2E/DX2 ! ! R7 R(3,15) 1.3705 estimate D2E/DX2 ! ! R8 R(4,5) 1.3542 estimate D2E/DX2 ! ! R9 R(4,8) 1.0906 estimate D2E/DX2 ! ! R10 R(5,6) 1.448 estimate D2E/DX2 ! ! R11 R(5,9) 1.0877 estimate D2E/DX2 ! ! R12 R(6,10) 1.0902 estimate D2E/DX2 ! ! R13 R(11,15) 2.0777 estimate D2E/DX2 ! ! R14 R(11,16) 2.2071 estimate D2E/DX2 ! ! R15 R(11,19) 1.4539 estimate D2E/DX2 ! ! R16 R(12,13) 1.0851 estimate D2E/DX2 ! ! R17 R(12,14) 1.0826 estimate D2E/DX2 ! ! R18 R(15,16) 1.0839 estimate D2E/DX2 ! ! R19 R(15,17) 1.0838 estimate D2E/DX2 ! ! R20 R(18,19) 1.4279 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.6093 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.0019 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.3791 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.5135 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.4948 estimate D2E/DX2 ! ! A6 A(3,2,12) 121.6103 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.1559 estimate D2E/DX2 ! ! A8 A(2,3,15) 120.9051 estimate D2E/DX2 ! ! A9 A(4,3,15) 120.4912 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.6892 estimate D2E/DX2 ! ! A11 A(3,4,8) 116.9985 estimate D2E/DX2 ! ! A12 A(5,4,8) 121.3092 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1836 estimate D2E/DX2 ! ! A14 A(4,5,9) 121.8775 estimate D2E/DX2 ! ! A15 A(6,5,9) 117.9387 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8242 estimate D2E/DX2 ! ! A17 A(1,6,10) 121.5298 estimate D2E/DX2 ! ! A18 A(5,6,10) 117.6459 estimate D2E/DX2 ! ! A19 A(15,11,19) 121.9474 estimate D2E/DX2 ! ! A20 A(16,11,19) 107.5214 estimate D2E/DX2 ! ! A21 A(2,12,13) 122.9901 estimate D2E/DX2 ! ! A22 A(2,12,14) 121.8445 estimate D2E/DX2 ! ! A23 A(13,12,14) 111.61 estimate D2E/DX2 ! ! A24 A(3,15,11) 95.8578 estimate D2E/DX2 ! ! A25 A(3,15,16) 124.0139 estimate D2E/DX2 ! ! A26 A(3,15,17) 122.1064 estimate D2E/DX2 ! ! A27 A(11,15,17) 99.0694 estimate D2E/DX2 ! ! A28 A(16,15,17) 113.345 estimate D2E/DX2 ! ! A29 A(11,19,18) 128.753 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.5696 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -173.5936 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.4502 estimate D2E/DX2 ! ! D4 D(7,1,2,12) 7.5257 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.1513 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -178.8975 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9832 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0657 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.8127 estimate D2E/DX2 ! ! D10 D(1,2,3,15) -173.171 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 172.1286 estimate D2E/DX2 ! ! D12 D(12,2,3,15) -0.2296 estimate D2E/DX2 ! ! D13 D(1,2,12,13) -158.8347 estimate D2E/DX2 ! ! D14 D(1,2,12,14) -1.8972 estimate D2E/DX2 ! ! D15 D(3,2,12,13) 28.4317 estimate D2E/DX2 ! ! D16 D(3,2,12,14) -174.6308 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 1.6954 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -178.9451 estimate D2E/DX2 ! ! D19 D(15,3,4,5) 174.0866 estimate D2E/DX2 ! ! D20 D(15,3,4,8) -6.554 estimate D2E/DX2 ! ! D21 D(2,3,15,11) 61.7943 estimate D2E/DX2 ! ! D22 D(2,3,15,16) -22.5935 estimate D2E/DX2 ! ! D23 D(2,3,15,17) 166.3572 estimate D2E/DX2 ! ! D24 D(4,3,15,11) -110.3858 estimate D2E/DX2 ! ! D25 D(4,3,15,16) 165.2264 estimate D2E/DX2 ! ! D26 D(4,3,15,17) -5.823 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -1.1695 estimate D2E/DX2 ! ! D28 D(3,4,5,9) 178.9453 estimate D2E/DX2 ! ! D29 D(8,4,5,6) 179.4985 estimate D2E/DX2 ! ! D30 D(8,4,5,9) -0.3867 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.2792 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 179.7678 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.6104 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.3426 estimate D2E/DX2 ! ! D35 D(19,11,15,3) -56.6039 estimate D2E/DX2 ! ! D36 D(19,11,15,17) 179.5183 estimate D2E/DX2 ! ! D37 D(15,11,19,18) -104.3162 estimate D2E/DX2 ! ! D38 D(16,11,19,18) -76.3115 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565153 -1.555361 0.124942 2 6 0 -0.584426 -0.606157 0.646486 3 6 0 -0.885535 0.815667 0.513726 4 6 0 -2.130640 1.197135 -0.143602 5 6 0 -3.010510 0.271058 -0.593024 6 6 0 -2.718345 -1.140030 -0.450950 7 1 0 -1.336316 -2.614432 0.236662 8 1 0 -2.328333 2.264574 -0.248410 9 1 0 -3.947536 0.552116 -1.068437 10 1 0 -3.457253 -1.849626 -0.823700 11 8 0 1.459388 1.186564 -0.554002 12 6 0 0.631886 -1.043716 1.105926 13 1 0 1.247309 -0.467803 1.789305 14 1 0 0.890551 -2.094752 1.125667 15 6 0 0.042495 1.766192 0.850703 16 1 0 0.867018 1.593609 1.532784 17 1 0 -0.067224 2.805543 0.563843 18 8 0 3.254666 -0.651707 -0.167592 19 16 0 1.983795 -0.168551 -0.603763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461103 0.000000 3 C 2.496960 1.459409 0.000000 4 C 2.822787 2.503373 1.458727 0.000000 5 C 2.437281 2.862128 2.457033 1.354168 0.000000 6 C 1.354254 2.458251 2.848604 2.429444 1.448004 7 H 1.089256 2.183223 3.470670 3.911981 3.437638 8 H 3.913277 3.476082 2.182166 1.090639 2.135001 9 H 3.397258 3.948806 3.456667 2.138336 1.087671 10 H 2.136950 3.458439 3.937795 3.391930 2.179470 11 O 4.138474 2.971901 2.603127 3.613425 4.562857 12 C 2.459896 1.371845 2.471957 3.770183 4.228724 13 H 3.444246 2.163430 2.797038 4.233047 4.934615 14 H 2.706081 2.149671 3.464028 4.644907 4.875370 15 C 3.760848 2.462270 1.370508 2.456620 3.693320 16 H 4.220603 2.780501 2.171432 3.457371 4.615563 17 H 4.631836 3.451670 2.152150 2.710192 4.052763 18 O 4.912517 3.924720 4.445070 5.693884 6.347040 19 S 3.879341 2.889703 3.232727 4.359521 5.013627 6 7 8 9 10 6 C 0.000000 7 H 2.134637 0.000000 8 H 3.432850 5.002409 0.000000 9 H 2.180724 4.306829 2.495351 0.000000 10 H 1.090162 2.491520 4.304888 2.463461 0.000000 11 O 4.783002 4.784212 3.949978 5.468272 5.784855 12 C 3.695563 2.663942 4.641326 5.314663 4.592821 13 H 4.604025 3.700518 4.939978 6.016090 5.556090 14 H 4.052326 2.453433 5.590440 5.935241 4.771113 15 C 4.214578 4.633361 2.660312 4.591016 5.303395 16 H 4.925729 4.923639 3.719289 5.570547 6.009010 17 H 4.860637 5.576179 2.462725 4.774840 5.923527 18 O 5.999634 5.009274 6.299294 7.357474 6.849478 19 S 4.803878 4.208537 4.963952 5.992993 5.699069 11 12 13 14 15 11 O 0.000000 12 C 2.900736 0.000000 13 H 2.876282 1.085094 0.000000 14 H 3.729866 1.082577 1.792946 0.000000 15 C 2.077679 2.882378 2.706157 3.962536 0.000000 16 H 2.207094 2.681973 2.111834 3.710836 1.083908 17 H 2.490224 3.949608 3.734240 5.024527 1.083779 18 O 2.598380 2.941852 2.809404 3.056785 4.147433 19 S 1.453897 2.348746 2.521654 2.810046 3.102797 16 17 18 19 16 H 0.000000 17 H 1.811198 0.000000 18 O 3.692369 4.850003 0.000000 19 S 2.986173 3.796738 1.427865 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 -1.565153 -1.555361 0.124942 2 6 0 -0.584426 -0.606157 0.646486 3 6 0 -0.885535 0.815667 0.513726 4 6 0 -2.130640 1.197135 -0.143602 5 6 0 -3.010510 0.271058 -0.593024 6 6 0 -2.718345 -1.140030 -0.450950 7 1 0 -1.336316 -2.614432 0.236662 8 1 0 -2.328333 2.264574 -0.248410 9 1 0 -3.947536 0.552116 -1.068437 10 1 0 -3.457253 -1.849626 -0.823700 11 8 0 1.459388 1.186564 -0.554002 12 6 0 0.631886 -1.043716 1.105926 13 1 0 1.247309 -0.467803 1.789305 14 1 0 0.890551 -2.094752 1.125667 15 6 0 0.042495 1.766192 0.850703 16 1 0 0.867018 1.593609 1.532784 17 1 0 -0.067224 2.805543 0.563843 18 8 0 3.254666 -0.651707 -0.167592 19 16 0 1.983795 -0.168551 -0.603763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111585 0.6909264 0.5919812 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 691.7970500487 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= 4.71D-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) = -858.172089156 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0062 ********************************************************************** 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 -- -89.01903 -19.16939 -19.14260 -10.23156 -10.22383 Alpha occ. eigenvalues -- -10.21389 -10.21035 -10.20907 -10.20884 -10.20548 Alpha occ. eigenvalues -- -10.20316 -8.05964 -6.02425 -6.02203 -6.01801 Alpha occ. eigenvalues -- -1.10141 -1.01754 -0.87461 -0.80072 -0.78703 Alpha occ. eigenvalues -- -0.71989 -0.67143 -0.61002 -0.60314 -0.57170 Alpha occ. eigenvalues -- -0.52320 -0.50328 -0.48483 -0.46911 -0.45221 Alpha occ. eigenvalues -- -0.44998 -0.43757 -0.43391 -0.42434 -0.40572 Alpha occ. eigenvalues -- -0.37863 -0.36944 -0.34871 -0.34374 -0.32426 Alpha occ. eigenvalues -- -0.30662 -0.27685 -0.25683 -0.20771 Alpha virt. eigenvalues -- -0.08414 -0.04290 0.00733 0.03726 0.07757 Alpha virt. eigenvalues -- 0.08765 0.09798 0.11072 0.13785 0.14179 Alpha virt. eigenvalues -- 0.15635 0.16394 0.17042 0.18757 0.21068 Alpha virt. eigenvalues -- 0.23449 0.27187 0.30383 0.31020 0.31797 Alpha virt. eigenvalues -- 0.32999 0.35859 0.39787 0.41950 0.46775 Alpha virt. eigenvalues -- 0.47133 0.48067 0.48824 0.50320 0.51442 Alpha virt. eigenvalues -- 0.54614 0.56255 0.56845 0.58374 0.59319 Alpha virt. eigenvalues -- 0.60856 0.61883 0.62874 0.63927 0.64993 Alpha virt. eigenvalues -- 0.65628 0.67647 0.69461 0.71883 0.76633 Alpha virt. eigenvalues -- 0.79870 0.80730 0.81281 0.82407 0.82739 Alpha virt. eigenvalues -- 0.82986 0.85141 0.86345 0.88122 0.90585 Alpha virt. eigenvalues -- 0.92455 0.94016 0.94907 0.96925 1.00172 Alpha virt. eigenvalues -- 1.01088 1.01281 1.04954 1.06783 1.08213 Alpha virt. eigenvalues -- 1.08953 1.11239 1.13818 1.17472 1.17781 Alpha virt. eigenvalues -- 1.19428 1.22738 1.26176 1.28063 1.32981 Alpha virt. eigenvalues -- 1.35600 1.37642 1.41737 1.43422 1.44776 Alpha virt. eigenvalues -- 1.45871 1.47580 1.49715 1.53258 1.62418 Alpha virt. eigenvalues -- 1.67377 1.69850 1.73918 1.78817 1.79602 Alpha virt. eigenvalues -- 1.81262 1.81619 1.85049 1.88325 1.90053 Alpha virt. eigenvalues -- 1.92859 1.94374 1.94946 1.96340 1.97927 Alpha virt. eigenvalues -- 1.99353 2.02837 2.06751 2.07081 2.11124 Alpha virt. eigenvalues -- 2.14985 2.17265 2.19740 2.21779 2.24258 Alpha virt. eigenvalues -- 2.26560 2.28542 2.31706 2.33785 2.34215 Alpha virt. eigenvalues -- 2.38450 2.51414 2.55800 2.59909 2.61397 Alpha virt. eigenvalues -- 2.65061 2.71398 2.75942 2.77740 2.80386 Alpha virt. eigenvalues -- 2.81894 2.83267 2.95455 3.14542 3.36288 Alpha virt. eigenvalues -- 3.76178 3.84858 3.96949 4.06832 4.12285 Alpha virt. eigenvalues -- 4.13471 4.22050 4.28011 4.36840 4.40438 Alpha virt. eigenvalues -- 4.71974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002252 0.447335 -0.010772 -0.058477 -0.026234 0.564628 2 C 0.447335 4.717487 0.465733 -0.017918 -0.036310 -0.015124 3 C -0.010772 0.465733 4.681283 0.434984 -0.016774 -0.036510 4 C -0.058477 -0.017918 0.434984 4.997145 0.567932 -0.023386 5 C -0.026234 -0.036310 -0.016774 0.567932 4.895372 0.466991 6 C 0.564628 -0.015124 -0.036510 -0.023386 0.466991 4.880859 7 H 0.356352 -0.040198 0.004723 0.000390 0.004463 -0.043074 8 H 0.000411 0.004544 -0.041344 0.354967 -0.042086 0.004548 9 H 0.004460 0.000730 0.003418 -0.036605 0.358468 -0.041505 10 H -0.037154 0.003572 0.000772 0.004458 -0.041287 0.356747 11 O -0.000243 -0.004789 -0.020011 -0.000629 0.000009 0.000045 12 C -0.084068 0.414839 -0.074976 0.011942 -0.000494 0.008387 13 H 0.003819 -0.020071 -0.007050 -0.000055 0.000010 -0.000199 14 H -0.005221 -0.021706 0.003756 -0.000154 0.000017 0.000177 15 C 0.011628 -0.058184 0.487879 -0.076133 0.008165 -0.000476 16 H -0.000074 -0.010917 -0.019913 0.004498 -0.000198 0.000007 17 H -0.000173 0.003936 -0.021322 -0.006141 0.000150 0.000021 18 O 0.000014 0.002188 0.000199 0.000000 0.000000 0.000000 19 S -0.001246 -0.041619 -0.012121 0.000080 -0.000056 0.000363 7 8 9 10 11 12 1 C 0.356352 0.000411 0.004460 -0.037154 -0.000243 -0.084068 2 C -0.040198 0.004544 0.000730 0.003572 -0.004789 0.414839 3 C 0.004723 -0.041344 0.003418 0.000772 -0.020011 -0.074976 4 C 0.000390 0.354967 -0.036605 0.004458 -0.000629 0.011942 5 C 0.004463 -0.042086 0.358468 -0.041287 0.000009 -0.000494 6 C -0.043074 0.004548 -0.041505 0.356747 0.000045 0.008387 7 H 0.587283 0.000016 -0.000175 -0.005654 -0.000005 -0.009074 8 H 0.000016 0.589227 -0.005611 -0.000181 -0.000001 -0.000139 9 H -0.000175 -0.005611 0.582847 -0.004743 0.000000 0.000007 10 H -0.005654 -0.000181 -0.004743 0.581190 0.000000 -0.000198 11 O -0.000005 -0.000001 0.000000 0.000000 8.435390 -0.001393 12 C -0.009074 -0.000139 0.000007 -0.000198 -0.001393 5.612300 13 H -0.000014 -0.000007 0.000000 0.000002 -0.003768 0.340425 14 H 0.006317 0.000002 0.000000 -0.000014 0.000710 0.358286 15 C -0.000149 -0.008774 -0.000200 0.000008 -0.007960 -0.050663 16 H -0.000006 -0.000012 0.000002 0.000000 -0.013686 0.005314 17 H 0.000002 0.006222 -0.000013 0.000000 -0.001085 0.000461 18 O 0.000002 0.000000 0.000000 0.000000 -0.016662 -0.018945 19 S 0.000047 0.000002 0.000001 -0.000001 0.102098 0.059352 13 14 15 16 17 18 1 C 0.003819 -0.005221 0.011628 -0.000074 -0.000173 0.000014 2 C -0.020071 -0.021706 -0.058184 -0.010917 0.003936 0.002188 3 C -0.007050 0.003756 0.487879 -0.019913 -0.021322 0.000199 4 C -0.000055 -0.000154 -0.076133 0.004498 -0.006141 0.000000 5 C 0.000010 0.000017 0.008165 -0.000198 0.000150 0.000000 6 C -0.000199 0.000177 -0.000476 0.000007 0.000021 0.000000 7 H -0.000014 0.006317 -0.000149 -0.000006 0.000002 0.000002 8 H -0.000007 0.000002 -0.008774 -0.000012 0.006222 0.000000 9 H 0.000000 0.000000 -0.000200 0.000002 -0.000013 0.000000 10 H 0.000002 -0.000014 0.000008 0.000000 0.000000 0.000000 11 O -0.003768 0.000710 -0.007960 -0.013686 -0.001085 -0.016662 12 C 0.340425 0.358286 -0.050663 0.005314 0.000461 -0.018945 13 H 0.522028 -0.033091 0.007370 0.006312 -0.000148 0.002297 14 H -0.033091 0.513936 0.000390 -0.000073 0.000001 0.000953 15 C 0.007370 0.000390 5.306594 0.357022 0.356882 0.000000 16 H 0.006312 -0.000073 0.357022 0.527775 -0.037034 0.000042 17 H -0.000148 0.000001 0.356882 -0.037034 0.516410 -0.000004 18 O 0.002297 0.000953 0.000000 0.000042 -0.000004 8.285779 19 S -0.014426 -0.007705 0.004895 -0.002995 -0.000348 0.219409 19 1 C -0.001246 2 C -0.041619 3 C -0.012121 4 C 0.000080 5 C -0.000056 6 C 0.000363 7 H 0.000047 8 H 0.000002 9 H 0.000001 10 H -0.000001 11 O 0.102098 12 C 0.059352 13 H -0.014426 14 H -0.007705 15 C 0.004895 16 H -0.002995 17 H -0.000348 18 O 0.219409 19 S 14.945551 Mulliken charges: 1 1 C -0.167236 2 C 0.206474 3 C 0.178045 4 C -0.156898 5 C -0.138138 6 C -0.122497 7 H 0.138752 8 H 0.138217 9 H 0.138920 10 H 0.142483 11 O -0.468021 12 C -0.571362 13 H 0.196566 14 H 0.183418 15 C -0.338295 16 H 0.183938 17 H 0.182186 18 O -0.475272 19 S 0.748719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028484 2 C 0.206474 3 C 0.178045 4 C -0.018681 5 C 0.000783 6 C 0.019987 11 O -0.468021 12 C -0.191378 15 C 0.027828 18 O -0.475272 19 S 0.748719 Electronic spatial extent (au): = 1934.4846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8204 Y= 0.2651 Z= 1.0155 Tot= 3.9620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8622 YY= -63.5638 ZZ= -69.8220 XY= 1.5724 XZ= 4.6897 YZ= 1.4346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7795 YY= 6.5188 ZZ= 0.2606 XY= 1.5724 XZ= 4.6897 YZ= 1.4346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.3648 YYY= 3.8990 ZZZ= -4.3292 XYY= -2.2931 XXY= 7.2108 XXZ= -12.8603 XZZ= 15.9413 YZZ= 1.4648 YYZ= 2.2758 XYZ= 0.2735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1774.9809 YYYY= -519.3489 ZZZZ= -248.7253 XXXY= 42.7185 XXXZ= 38.0778 YYYX= -6.2972 YYYZ= 0.8513 ZZZX= -3.8841 ZZZY= 0.5372 XXYY= -369.1376 XXZZ= -314.8189 YYZZ= -140.5571 XXYZ= 2.6232 YYXZ= 9.4333 ZZXY= 0.4452 N-N= 6.917970500487D+02 E-N=-3.400508867630D+03 KE= 8.528962529906D+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 0.019071998 0.004073454 0.008552270 2 6 -0.035144693 0.000827271 -0.001425819 3 6 -0.022474248 -0.008626884 -0.002340060 4 6 0.014878778 0.005922436 0.006068960 5 6 -0.004260976 -0.015450825 -0.001771379 6 6 -0.011367165 0.013424325 -0.005760298 7 1 -0.001026668 0.001421656 -0.000915753 8 1 -0.000452170 -0.002503034 -0.000201306 9 1 0.001506363 0.002060782 0.000896454 10 1 0.003053100 -0.000453438 0.001690811 11 8 0.002774208 0.065226766 0.001968956 12 6 0.019878913 -0.003046717 0.002587698 13 1 -0.001563740 0.003548234 0.000630865 14 1 -0.003139039 -0.003837441 -0.002078261 15 6 0.008275945 0.009495408 0.010658295 16 1 -0.004802466 -0.000543002 0.002781880 17 1 -0.004644228 0.000862657 0.000248319 18 8 0.067551879 0.001233703 0.035359990 19 16 -0.048115792 -0.073635351 -0.056951621 ------------------------------------------------------------------- Cartesian Forces: Max 0.073635351 RMS 0.020961776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076571784 RMS 0.015901986 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01038 0.01308 0.01590 0.01724 0.01846 Eigenvalues --- 0.01935 0.02026 0.02087 0.02187 0.02390 Eigenvalues --- 0.02461 0.02479 0.02891 0.02918 0.04552 Eigenvalues --- 0.05859 0.07366 0.12350 0.15766 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19331 0.21230 0.21998 0.22422 0.24349 Eigenvalues --- 0.24698 0.24838 0.25000 0.34059 0.34739 Eigenvalues --- 0.34794 0.34899 0.35083 0.35340 0.35386 Eigenvalues --- 0.35491 0.35542 0.35685 0.37004 0.38076 Eigenvalues --- 0.50624 0.50879 0.51675 0.53326 0.94220 Eigenvalues --- 1.06543 RFO step: Lambda=-5.51634727D-02 EMin= 1.03793826D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.17196397 RMS(Int)= 0.01357364 Iteration 2 RMS(Cart)= 0.04517497 RMS(Int)= 0.00126658 Iteration 3 RMS(Cart)= 0.00145621 RMS(Int)= 0.00053357 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00053357 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76108 -0.01453 0.00000 -0.02546 -0.02546 2.73563 R2 2.55917 0.00776 0.00000 0.00983 0.00982 2.56899 R3 2.05840 -0.00169 0.00000 -0.00308 -0.00308 2.05532 R4 2.75788 -0.00682 0.00000 -0.01239 -0.01238 2.74551 R5 2.59241 0.01490 0.00000 0.01951 0.01951 2.61192 R6 2.75659 -0.01025 0.00000 -0.01800 -0.01800 2.73860 R7 2.58988 0.01462 0.00000 0.01905 0.01905 2.60894 R8 2.55901 0.00556 0.00000 0.00704 0.00703 2.56603 R9 2.06101 -0.00235 0.00000 -0.00429 -0.00429 2.05672 R10 2.73633 -0.01053 0.00000 -0.01700 -0.01702 2.71931 R11 2.05540 -0.00116 0.00000 -0.00209 -0.00209 2.05331 R12 2.06011 -0.00235 0.00000 -0.00429 -0.00429 2.05582 R13 3.92624 0.03146 0.00000 0.15098 0.15060 4.07685 R14 4.17080 -0.00164 0.00000 0.03540 0.03539 4.20619 R15 2.74747 0.07523 0.00000 0.05545 0.05545 2.80291 R16 2.05053 0.00139 0.00000 0.00250 0.00250 2.05303 R17 2.04577 0.00294 0.00000 0.00524 0.00524 2.05102 R18 2.04829 -0.00047 0.00000 -0.00620 -0.00543 2.04287 R19 2.04805 0.00123 0.00000 0.00221 0.00221 2.05025 R20 2.69827 0.07051 0.00000 0.04625 0.04625 2.74453 A1 2.12248 -0.00044 0.00000 -0.00088 -0.00087 2.12161 A2 2.04207 0.00121 0.00000 0.00381 0.00380 2.04587 A3 2.11846 -0.00076 0.00000 -0.00292 -0.00293 2.11554 A4 2.05100 0.00284 0.00000 0.00518 0.00516 2.05616 A5 2.10303 -0.00091 0.00000 -0.00209 -0.00215 2.10088 A6 2.12250 -0.00215 0.00000 -0.00518 -0.00526 2.11724 A7 2.06221 0.00019 0.00000 -0.00037 -0.00038 2.06183 A8 2.11019 0.00866 0.00000 0.02226 0.02222 2.13241 A9 2.10297 -0.00864 0.00000 -0.01976 -0.01985 2.08312 A10 2.12388 0.00069 0.00000 0.00181 0.00182 2.12570 A11 2.04201 0.00069 0.00000 0.00260 0.00259 2.04460 A12 2.11724 -0.00138 0.00000 -0.00444 -0.00445 2.11280 A13 2.09760 -0.00209 0.00000 -0.00417 -0.00418 2.09342 A14 2.12716 -0.00146 0.00000 -0.00650 -0.00649 2.12068 A15 2.05842 0.00356 0.00000 0.01066 0.01067 2.06909 A16 2.10878 -0.00118 0.00000 -0.00155 -0.00156 2.10722 A17 2.12110 -0.00210 0.00000 -0.00842 -0.00842 2.11268 A18 2.05331 0.00328 0.00000 0.00997 0.00998 2.06328 A19 2.12838 0.02301 0.00000 0.07406 0.07216 2.20055 A20 1.87660 0.01331 0.00000 0.01613 0.01859 1.89519 A21 2.14658 -0.00230 0.00000 -0.00839 -0.00842 2.13816 A22 2.12659 -0.00396 0.00000 -0.01405 -0.01409 2.11250 A23 1.94796 0.00556 0.00000 0.01844 0.01840 1.96637 A24 1.67303 0.03900 0.00000 0.11652 0.11741 1.79045 A25 2.16445 -0.00168 0.00000 0.00086 0.00039 2.16484 A26 2.13116 -0.01014 0.00000 -0.03499 -0.03544 2.09571 A27 1.72909 -0.01458 0.00000 -0.02527 -0.02406 1.70502 A28 1.97824 0.01008 0.00000 0.02702 0.02656 2.00480 A29 2.24716 -0.07657 0.00000 -0.18445 -0.18445 2.06272 D1 -0.00994 -0.00078 0.00000 -0.00799 -0.00805 -0.01799 D2 -3.02978 0.00130 0.00000 0.01139 0.01136 -3.01842 D3 -3.13200 -0.00092 0.00000 -0.00871 -0.00874 -3.14074 D4 0.13135 0.00116 0.00000 0.01067 0.01066 0.14201 D5 0.02009 0.00027 0.00000 0.00293 0.00295 0.02304 D6 -3.12235 0.00024 0.00000 0.00250 0.00252 -3.11983 D7 3.14130 0.00044 0.00000 0.00376 0.00374 -3.13814 D8 -0.00115 0.00041 0.00000 0.00333 0.00332 0.00217 D9 -0.01419 0.00084 0.00000 0.00826 0.00830 -0.00589 D10 -3.02240 -0.00029 0.00000 -0.00825 -0.00843 -3.03083 D11 3.00421 -0.00117 0.00000 -0.01111 -0.01106 2.99315 D12 -0.00401 -0.00230 0.00000 -0.02761 -0.02779 -0.03180 D13 -2.77219 -0.00038 0.00000 -0.00513 -0.00509 -2.77728 D14 -0.03311 -0.00135 0.00000 -0.01358 -0.01353 -0.04664 D15 0.49623 0.00143 0.00000 0.01431 0.01426 0.51049 D16 -3.04788 0.00046 0.00000 0.00587 0.00582 -3.04206 D17 0.02959 -0.00046 0.00000 -0.00389 -0.00386 0.02573 D18 -3.12318 -0.00088 0.00000 -0.00725 -0.00719 -3.13038 D19 3.03838 0.00204 0.00000 0.01588 0.01569 3.05407 D20 -0.11439 0.00162 0.00000 0.01252 0.01235 -0.10204 D21 1.07851 0.00304 0.00000 0.01643 0.01678 1.09529 D22 -0.39433 -0.00465 0.00000 -0.00187 -0.00163 -0.39596 D23 2.90348 0.00897 0.00000 0.05507 0.05448 2.95796 D24 -1.92660 0.00117 0.00000 -0.00204 -0.00168 -1.92828 D25 2.88374 -0.00652 0.00000 -0.02033 -0.02009 2.86366 D26 -0.10163 0.00711 0.00000 0.03661 0.03601 -0.06562 D27 -0.02041 -0.00001 0.00000 -0.00125 -0.00129 -0.02170 D28 3.12319 -0.00009 0.00000 -0.00106 -0.00107 3.12212 D29 3.13284 0.00041 0.00000 0.00220 0.00213 3.13497 D30 -0.00675 0.00033 0.00000 0.00239 0.00236 -0.00439 D31 -0.00487 0.00014 0.00000 0.00185 0.00187 -0.00301 D32 3.13754 0.00017 0.00000 0.00227 0.00229 3.13983 D33 3.13479 0.00021 0.00000 0.00165 0.00163 3.13642 D34 -0.00598 0.00024 0.00000 0.00207 0.00205 -0.00393 D35 -0.98792 -0.01313 0.00000 -0.12620 -0.12585 -1.11378 D36 3.13319 -0.00941 0.00000 -0.11446 -0.11489 3.01829 D37 -1.82066 0.00808 0.00000 0.06672 0.06895 -1.75171 D38 -1.33189 0.00496 0.00000 0.02842 0.02619 -1.30570 Item Value Threshold Converged? Maximum Force 0.076572 0.000450 NO RMS Force 0.015902 0.000300 NO Maximum Displacement 1.094120 0.001800 NO RMS Displacement 0.211818 0.001200 NO Predicted change in Energy=-2.926788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701993 -1.580455 0.172248 2 6 0 -0.678578 -0.673634 0.647576 3 6 0 -0.905256 0.751696 0.480686 4 6 0 -2.135117 1.178059 -0.156373 5 6 0 -3.075059 0.287464 -0.565278 6 6 0 -2.850458 -1.123508 -0.393734 7 1 0 -1.522815 -2.645256 0.302745 8 1 0 -2.283546 2.248813 -0.282880 9 1 0 -4.003481 0.613238 -1.026279 10 1 0 -3.622868 -1.811922 -0.729858 11 8 0 1.639357 1.202194 -0.605700 12 6 0 0.538706 -1.160975 1.084739 13 1 0 1.193774 -0.593207 1.739593 14 1 0 0.734034 -2.228001 1.120631 15 6 0 0.061394 1.690166 0.782171 16 1 0 0.882203 1.515887 1.463744 17 1 0 -0.075525 2.725504 0.488171 18 8 0 3.738342 -0.072724 -0.046196 19 16 0 2.412725 -0.063017 -0.639441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447633 0.000000 3 C 2.483717 1.452859 0.000000 4 C 2.811581 2.489299 1.449203 0.000000 5 C 2.432771 2.852691 2.453079 1.357885 0.000000 6 C 1.359451 2.450261 2.839861 2.421831 1.438998 7 H 1.087628 2.172312 3.457213 3.899159 3.429835 8 H 3.899825 3.461555 2.173494 1.088369 2.133806 9 H 3.397882 3.938630 3.448060 2.136947 1.086563 10 H 2.134744 3.444106 3.927209 3.388550 2.175914 11 O 4.417347 3.234540 2.803255 3.801202 4.802508 12 C 2.455471 1.382170 2.471480 3.763080 4.228455 13 H 3.437542 2.169025 2.792765 4.220615 4.930613 14 H 2.693135 2.152977 3.460548 4.632927 4.866111 15 C 3.765435 2.480569 1.380591 2.442904 3.690600 16 H 4.234781 2.810012 2.178394 3.441385 4.613662 17 H 4.613729 3.455897 2.141128 2.655550 4.006369 18 O 5.649621 4.511274 4.745553 6.006173 6.842631 19 S 4.460086 3.403736 3.595475 4.738829 5.499464 6 7 8 9 10 6 C 0.000000 7 H 2.136220 0.000000 8 H 3.421436 4.987341 0.000000 9 H 2.178500 4.305553 2.487152 0.000000 10 H 1.087892 2.484137 4.299202 2.472676 0.000000 11 O 5.060856 5.062358 4.072934 5.689058 6.065585 12 C 3.697799 2.657908 4.632725 5.313727 4.586414 13 H 4.603055 3.695306 4.925366 6.009743 5.548287 14 H 4.044971 2.436474 5.578306 5.926711 4.751845 15 C 4.216444 4.640630 2.635368 4.577497 5.303267 16 H 4.934510 4.944405 3.689152 5.557419 6.015137 17 H 4.826273 5.565437 2.386862 4.709997 5.886890 18 O 6.681109 5.866809 6.458226 7.833704 7.594710 19 S 5.374580 4.800432 5.246586 6.463333 6.284523 11 12 13 14 15 11 O 0.000000 12 C 3.107021 0.000000 13 H 2.987040 1.086419 0.000000 14 H 3.945385 1.085351 1.807491 0.000000 15 C 2.157375 2.906609 2.722634 3.989866 0.000000 16 H 2.225822 2.725293 2.149756 3.762497 1.081038 17 H 2.541230 3.979685 3.767097 5.058914 1.084946 18 O 2.518769 3.563843 3.151948 3.877186 4.160999 19 S 1.483238 2.773131 2.725206 3.256227 3.259354 16 17 18 19 16 H 0.000000 17 H 1.825420 0.000000 18 O 3.600157 4.760379 0.000000 19 S 3.042832 3.903685 1.452340 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 -1.913257 -1.499376 -0.005270 2 6 0 -0.836537 -0.719092 0.566980 3 6 0 -0.956941 0.728404 0.534458 4 6 0 -2.140612 1.302161 -0.073747 5 6 0 -3.134188 0.525583 -0.577321 6 6 0 -3.014912 -0.907946 -0.538818 7 1 0 -1.813610 -2.582008 0.024939 8 1 0 -2.209244 2.388070 -0.099042 9 1 0 -4.027840 0.960713 -1.016259 10 1 0 -3.828272 -1.502967 -0.948581 11 8 0 1.633702 1.091630 -0.472951 12 6 0 0.334015 -1.333572 0.970237 13 1 0 1.015614 -0.879846 1.684283 14 1 0 0.451410 -2.410657 0.906263 15 6 0 0.068758 1.560706 0.936015 16 1 0 0.861784 1.263030 1.607685 17 1 0 0.012248 2.626440 0.740760 18 8 0 3.624564 -0.381028 -0.012578 19 16 0 2.314614 -0.218049 -0.618188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1191701 0.5790442 0.5108968 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 667.4069478942 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= 4.62D-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= 0.998446 -0.049507 0.015023 0.020717 Ang= -6.39 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) = -858.188055175 A.U. after 17 cycles NFock= 17 Conv=0.60D-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 0.004314432 -0.001000657 0.001265965 2 6 0.007578135 -0.006158771 -0.004305448 3 6 -0.004197214 0.010892048 -0.000649141 4 6 0.005450648 0.003704262 0.000714274 5 6 -0.002118593 -0.004934265 -0.000273068 6 6 -0.003291595 0.003421071 -0.001172208 7 1 -0.000912737 0.000436677 -0.000829401 8 1 -0.000767648 -0.001050886 -0.000409199 9 1 0.000778286 0.001598951 0.000437875 10 1 0.001622769 -0.000998392 0.000840140 11 8 -0.001334957 0.016853204 -0.010560708 12 6 0.004623496 -0.004333142 0.009173271 13 1 0.000267871 0.003213562 -0.003816452 14 1 -0.002641428 -0.001639239 -0.001679856 15 6 -0.007808682 0.001002973 0.008671374 16 1 -0.001981380 -0.000858478 0.001187783 17 1 -0.001124994 0.000252696 0.000792916 18 8 0.024247016 0.000987746 0.018215559 19 16 -0.022703425 -0.021389358 -0.017603674 ------------------------------------------------------------------- Cartesian Forces: Max 0.024247016 RMS 0.007594612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029565492 RMS 0.005961858 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.60D-02 DEPred=-2.93D-02 R= 5.46D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0869D+00 Trust test= 5.46D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01068 0.01310 0.01593 0.01738 0.01857 Eigenvalues --- 0.01931 0.02023 0.02081 0.02189 0.02386 Eigenvalues --- 0.02459 0.02497 0.02927 0.02968 0.04458 Eigenvalues --- 0.05817 0.07209 0.12891 0.15507 0.15868 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.20258 0.21586 0.22000 0.22417 0.24037 Eigenvalues --- 0.24475 0.24764 0.33280 0.34730 0.34786 Eigenvalues --- 0.34888 0.34911 0.35083 0.35385 0.35483 Eigenvalues --- 0.35540 0.35676 0.36728 0.37352 0.42526 Eigenvalues --- 0.50412 0.51646 0.53209 0.53872 0.88117 Eigenvalues --- 1.02610 RFO step: Lambda=-1.56944427D-02 EMin= 1.06809611D-02 Quartic linear search produced a step of -0.06836. Iteration 1 RMS(Cart)= 0.12749435 RMS(Int)= 0.02086328 Iteration 2 RMS(Cart)= 0.05990506 RMS(Int)= 0.00299706 Iteration 3 RMS(Cart)= 0.00334028 RMS(Int)= 0.00148093 Iteration 4 RMS(Cart)= 0.00000538 RMS(Int)= 0.00148093 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73563 -0.00188 0.00174 -0.02012 -0.01835 2.71728 R2 2.56899 0.00291 -0.00067 0.01084 0.01017 2.57916 R3 2.05532 -0.00068 0.00021 -0.00361 -0.00340 2.05192 R4 2.74551 0.00866 0.00085 0.01364 0.01451 2.76002 R5 2.61192 0.00412 -0.00133 0.01947 0.01813 2.63006 R6 2.73860 -0.00380 0.00123 -0.01996 -0.01873 2.71986 R7 2.60894 -0.00948 -0.00130 -0.00515 -0.00645 2.60249 R8 2.56603 0.00253 -0.00048 0.00865 0.00814 2.57417 R9 2.05672 -0.00088 0.00029 -0.00488 -0.00458 2.05214 R10 2.71931 0.00001 0.00116 -0.01052 -0.00938 2.70993 R11 2.05331 -0.00037 0.00014 -0.00222 -0.00208 2.05123 R12 2.05582 -0.00078 0.00029 -0.00461 -0.00432 2.05150 R13 4.07685 0.00231 -0.01029 0.13138 0.12084 4.19769 R14 4.20619 0.00736 -0.00242 0.06051 0.05706 4.26325 R15 2.80291 0.01819 -0.00379 0.05283 0.04904 2.85195 R16 2.05303 -0.00046 -0.00017 0.00036 0.00018 2.05322 R17 2.05102 0.00108 -0.00036 0.00590 0.00554 2.05656 R18 2.04287 -0.00570 0.00037 -0.00913 -0.00611 2.03675 R19 2.05025 0.00017 -0.00015 0.00176 0.00161 2.05187 R20 2.74453 0.02957 -0.00316 0.05493 0.05177 2.79629 A1 2.12161 -0.00013 0.00006 -0.00144 -0.00137 2.12024 A2 2.04587 0.00116 -0.00026 0.00847 0.00820 2.05408 A3 2.11554 -0.00104 0.00020 -0.00704 -0.00684 2.10870 A4 2.05616 -0.00347 -0.00035 -0.00799 -0.00837 2.04779 A5 2.10088 -0.00040 0.00015 -0.00173 -0.00165 2.09923 A6 2.11724 0.00398 0.00036 0.01219 0.01246 2.12970 A7 2.06183 0.00410 0.00003 0.01376 0.01364 2.07547 A8 2.13241 -0.01171 -0.00152 -0.03001 -0.03159 2.10082 A9 2.08312 0.00748 0.00136 0.01333 0.01450 2.09762 A10 2.12570 -0.00267 -0.00012 -0.00919 -0.00937 2.11633 A11 2.04460 0.00240 -0.00018 0.01220 0.01201 2.05661 A12 2.11280 0.00027 0.00030 -0.00316 -0.00285 2.10994 A13 2.09342 0.00045 0.00029 -0.00084 -0.00062 2.09280 A14 2.12068 -0.00206 0.00044 -0.01420 -0.01373 2.10695 A15 2.06909 0.00161 -0.00073 0.01504 0.01434 2.08343 A16 2.10722 0.00169 0.00011 0.00517 0.00523 2.11246 A17 2.11268 -0.00283 0.00058 -0.01835 -0.01776 2.09491 A18 2.06328 0.00114 -0.00068 0.01318 0.01251 2.07579 A19 2.20055 -0.01681 -0.00493 -0.06885 -0.07712 2.12343 A20 1.89519 -0.01025 -0.00127 0.04071 0.04503 1.94022 A21 2.13816 -0.00061 0.00058 -0.00275 -0.00250 2.13566 A22 2.11250 -0.00287 0.00096 -0.01797 -0.01733 2.09517 A23 1.96637 0.00421 -0.00126 0.03847 0.03687 2.00324 A24 1.79045 -0.01783 -0.00803 -0.01088 -0.01923 1.77121 A25 2.16484 -0.00270 -0.00003 -0.03782 -0.03811 2.12674 A26 2.09571 0.00595 0.00242 0.01860 0.02111 2.11683 A27 1.70502 0.00947 0.00164 0.02413 0.02567 1.73070 A28 2.00480 -0.00224 -0.00182 0.02154 0.01987 2.02467 A29 2.06272 -0.00803 0.01261 -0.13743 -0.12483 1.93789 D1 -0.01799 0.00024 0.00055 0.00543 0.00581 -0.01218 D2 -3.01842 -0.00097 -0.00078 -0.01503 -0.01589 -3.03431 D3 -3.14074 0.00039 0.00060 0.00615 0.00666 -3.13408 D4 0.14201 -0.00082 -0.00073 -0.01431 -0.01503 0.12698 D5 0.02304 0.00033 -0.00020 0.00871 0.00852 0.03156 D6 -3.11983 0.00011 -0.00017 0.00189 0.00180 -3.11803 D7 -3.13814 0.00019 -0.00026 0.00813 0.00781 -3.13034 D8 0.00217 -0.00003 -0.00023 0.00131 0.00109 0.00326 D9 -0.00589 -0.00097 -0.00057 -0.02293 -0.02359 -0.02948 D10 -3.03083 -0.00021 0.00058 0.00517 0.00544 -3.02540 D11 2.99315 -0.00013 0.00076 -0.00348 -0.00273 2.99042 D12 -0.03180 0.00062 0.00190 0.02462 0.02630 -0.00550 D13 -2.77728 -0.00289 0.00035 -0.05960 -0.05922 -2.83650 D14 -0.04664 0.00018 0.00092 0.00171 0.00277 -0.04387 D15 0.51049 -0.00352 -0.00097 -0.07908 -0.08019 0.43030 D16 -3.04206 -0.00045 -0.00040 -0.01777 -0.01820 -3.06026 D17 0.02573 0.00119 0.00026 0.02789 0.02827 0.05400 D18 -3.13038 0.00086 0.00049 0.01590 0.01653 -3.11384 D19 3.05407 -0.00086 -0.00107 -0.00238 -0.00388 3.05019 D20 -0.10204 -0.00119 -0.00084 -0.01438 -0.01561 -0.11765 D21 1.09529 -0.00453 -0.00115 -0.05301 -0.05383 1.04146 D22 -0.39596 0.00327 0.00011 -0.00672 -0.00678 -0.40273 D23 2.95796 -0.00249 -0.00372 -0.02318 -0.02676 2.93120 D24 -1.92828 -0.00353 0.00012 -0.02456 -0.02432 -1.95260 D25 2.86366 0.00427 0.00137 0.02173 0.02273 2.88639 D26 -0.06562 -0.00149 -0.00246 0.00526 0.00275 -0.06287 D27 -0.02170 -0.00064 0.00009 -0.01415 -0.01408 -0.03578 D28 3.12212 -0.00045 0.00007 -0.01127 -0.01116 3.11096 D29 3.13497 -0.00031 -0.00015 -0.00181 -0.00211 3.13286 D30 -0.00439 -0.00012 -0.00016 0.00107 0.00082 -0.00358 D31 -0.00301 -0.00009 -0.00013 -0.00442 -0.00450 -0.00750 D32 3.13983 0.00012 -0.00016 0.00224 0.00217 -3.14118 D33 3.13642 -0.00029 -0.00011 -0.00726 -0.00742 3.12900 D34 -0.00393 -0.00007 -0.00014 -0.00060 -0.00075 -0.00467 D35 -1.11378 0.01080 0.00860 0.31134 0.31964 -0.79414 D36 3.01829 0.00656 0.00785 0.28622 0.29404 -2.97085 D37 -1.75171 0.00776 -0.00471 0.09714 0.10075 -1.65096 D38 -1.30570 0.00715 -0.00179 0.16978 0.15967 -1.14603 Item Value Threshold Converged? Maximum Force 0.029565 0.000450 NO RMS Force 0.005962 0.000300 NO Maximum Displacement 0.893538 0.001800 NO RMS Displacement 0.175754 0.001200 NO Predicted change in Energy=-9.921329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587680 -1.551351 0.143204 2 6 0 -0.610108 -0.617406 0.632812 3 6 0 -0.914709 0.804617 0.497748 4 6 0 -2.142921 1.195472 -0.142786 5 6 0 -3.046442 0.267486 -0.564751 6 6 0 -2.760624 -1.129528 -0.412712 7 1 0 -1.370394 -2.610129 0.247151 8 1 0 -2.339417 2.257318 -0.257443 9 1 0 -3.982738 0.572741 -1.021259 10 1 0 -3.491708 -1.855475 -0.754851 11 8 0 1.675450 1.227708 -0.579741 12 6 0 0.629514 -1.067638 1.077383 13 1 0 1.280086 -0.459603 1.699933 14 1 0 0.848111 -2.133612 1.094065 15 6 0 0.031196 1.752784 0.818470 16 1 0 0.843648 1.539948 1.493957 17 1 0 -0.100851 2.795577 0.546239 18 8 0 3.265501 -0.527904 0.098375 19 16 0 2.119922 -0.200683 -0.779230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437920 0.000000 3 C 2.475718 1.460539 0.000000 4 C 2.816934 2.497517 1.439290 0.000000 5 C 2.436669 2.855331 2.441659 1.362191 0.000000 6 C 1.364835 2.445425 2.824404 2.420752 1.434035 7 H 1.085831 2.167421 3.454119 3.902748 3.427680 8 H 3.902767 3.470894 2.170357 1.085944 2.133952 9 H 3.406471 3.940435 3.431319 2.131769 1.085463 10 H 2.127044 3.429583 3.909734 3.391479 2.177468 11 O 4.346704 3.177814 2.837060 3.843426 4.818559 12 C 2.454101 1.391766 2.495183 3.781120 4.241675 13 H 3.440843 2.176346 2.803681 4.225146 4.937235 14 H 2.678851 2.153610 3.477976 4.643153 4.866671 15 C 3.740863 2.462426 1.377178 2.441596 3.686633 16 H 4.158367 2.740284 2.150572 3.423037 4.581510 17 H 4.611819 3.451853 2.151426 2.684239 4.037579 18 O 4.960123 3.913308 4.405595 5.681480 6.396328 19 S 4.052345 3.101707 3.442425 4.530578 5.191965 6 7 8 9 10 6 C 0.000000 7 H 2.135495 0.000000 8 H 3.416467 4.988553 0.000000 9 H 2.182111 4.308580 2.474210 0.000000 10 H 1.085607 2.464444 4.300030 2.491649 0.000000 11 O 5.026251 4.968893 4.157298 5.713056 6.019651 12 C 3.703680 2.658607 4.653132 5.326162 4.578453 13 H 4.608622 3.709498 4.930901 6.013978 5.544767 14 H 4.037515 2.422003 5.591706 5.927566 4.725450 15 C 4.197355 4.617994 2.651782 4.570423 5.282587 16 H 4.873629 4.866173 3.703232 5.527730 5.948222 17 H 4.837398 5.560831 2.438608 4.739947 5.901104 18 O 6.077610 5.084222 6.268906 7.416332 6.939043 19 S 4.981648 4.363621 5.118568 6.156234 5.850583 11 12 13 14 15 11 O 0.000000 12 C 3.018055 0.000000 13 H 2.863607 1.086517 0.000000 14 H 3.845073 1.088285 1.831934 0.000000 15 C 2.221322 2.894789 2.689119 3.980876 0.000000 16 H 2.256017 2.649319 2.056966 3.695264 1.077803 17 H 2.623221 3.967364 3.719434 5.049509 1.085800 18 O 2.463794 2.863250 2.551769 3.068137 4.022538 19 S 1.509189 2.533760 2.630326 2.977071 3.275891 16 17 18 19 16 H 0.000000 17 H 1.834898 0.000000 18 O 3.476929 4.751677 0.000000 19 S 3.134654 3.958064 1.479736 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 -1.645585 -1.532494 0.093746 2 6 0 -0.658039 -0.629184 0.619484 3 6 0 -0.937716 0.800978 0.521542 4 6 0 -2.152420 1.230198 -0.120190 5 6 0 -3.066553 0.329704 -0.577392 6 6 0 -2.805424 -1.075623 -0.461968 7 1 0 -1.446890 -2.597267 0.169954 8 1 0 -2.330164 2.297990 -0.206806 9 1 0 -3.992770 0.663309 -1.034622 10 1 0 -3.544676 -1.779320 -0.831914 11 8 0 1.670407 1.210662 -0.517093 12 6 0 0.569184 -1.112440 1.063780 13 1 0 1.223007 -0.533115 1.709859 14 1 0 0.770003 -2.181977 1.052574 15 6 0 0.020204 1.723775 0.878549 16 1 0 0.821788 1.478467 1.556005 17 1 0 -0.091736 2.775866 0.634549 18 8 0 3.223999 -0.589708 0.127345 19 16 0 2.093392 -0.218817 -0.752306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9855957 0.6532990 0.5673761 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 679.1451265386 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= 4.63D-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= 0.999191 0.037108 -0.008030 -0.013247 Ang= 4.61 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) = -858.188637424 A.U. after 17 cycles NFock= 17 Conv=0.73D-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 -0.000774113 -0.000083894 -0.000858156 2 6 0.001799015 -0.003258497 0.004492370 3 6 0.003108161 0.004162199 -0.001219927 4 6 -0.000757369 -0.000969884 -0.000604285 5 6 -0.000417077 -0.000614800 0.000119137 6 6 0.000291609 0.000585003 -0.000265582 7 1 -0.000626928 -0.000768460 -0.000379653 8 1 -0.000270815 0.000496449 -0.000308176 9 1 -0.000279831 0.000250658 -0.000099899 10 1 -0.000424781 -0.000798207 -0.000046328 11 8 -0.005304732 -0.001017364 -0.020665651 12 6 -0.007828164 -0.001379088 -0.003343628 13 1 0.000231531 -0.000855426 -0.005247613 14 1 -0.001317888 0.001193063 0.000090732 15 6 -0.003815598 0.000351101 0.007059105 16 1 0.001293919 0.002081163 0.001217112 17 1 -0.001064715 -0.000621911 0.000556341 18 8 0.012010505 -0.010079410 -0.008107626 19 16 0.004147272 0.011327304 0.027611726 ------------------------------------------------------------------- Cartesian Forces: Max 0.027611726 RMS 0.005810955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035163554 RMS 0.007496159 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.82D-04 DEPred=-9.92D-03 R= 5.87D-02 Trust test= 5.87D-02 RLast= 5.47D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01290 0.01587 0.01696 0.01821 0.01911 Eigenvalues --- 0.02017 0.02071 0.02182 0.02287 0.02384 Eigenvalues --- 0.02468 0.02616 0.02827 0.02972 0.05625 Eigenvalues --- 0.06167 0.06808 0.13233 0.15598 0.15906 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16023 Eigenvalues --- 0.20272 0.21991 0.22253 0.22908 0.24287 Eigenvalues --- 0.24547 0.32184 0.33315 0.34716 0.34784 Eigenvalues --- 0.34891 0.35079 0.35323 0.35416 0.35534 Eigenvalues --- 0.35625 0.36001 0.36705 0.37990 0.41468 Eigenvalues --- 0.51031 0.51674 0.52831 0.53812 0.84666 Eigenvalues --- 1.00729 RFO step: Lambda=-7.94066596D-03 EMin= 1.29038512D-02 Quartic linear search produced a step of -0.43595. Iteration 1 RMS(Cart)= 0.14907787 RMS(Int)= 0.00745322 Iteration 2 RMS(Cart)= 0.00978059 RMS(Int)= 0.00058471 Iteration 3 RMS(Cart)= 0.00005267 RMS(Int)= 0.00058384 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00058384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71728 0.00273 0.00800 -0.00467 0.00329 2.72057 R2 2.57916 -0.00211 -0.00444 0.00420 -0.00013 2.57904 R3 2.05192 0.00059 0.00148 -0.00138 0.00010 2.05202 R4 2.76002 0.00575 -0.00633 0.02816 0.02168 2.78170 R5 2.63006 -0.01032 -0.00791 -0.00041 -0.00831 2.62174 R6 2.71986 0.00380 0.00817 -0.00654 0.00152 2.72139 R7 2.60249 0.00818 0.00281 -0.00503 -0.00222 2.60027 R8 2.57417 0.00014 -0.00355 0.00538 0.00188 2.57605 R9 2.05214 0.00057 0.00200 -0.00216 -0.00016 2.05198 R10 2.70993 -0.00281 0.00409 -0.00731 -0.00307 2.70686 R11 2.05123 0.00035 0.00091 -0.00077 0.00013 2.05136 R12 2.05150 0.00083 0.00188 -0.00147 0.00041 2.05191 R13 4.19769 0.01156 -0.05268 0.16086 0.10786 4.30555 R14 4.26325 -0.00485 -0.02488 0.04317 0.01901 4.28227 R15 2.85195 0.00100 -0.02138 0.02733 0.00596 2.85791 R16 2.05322 -0.00335 -0.00008 -0.00587 -0.00595 2.04727 R17 2.05656 -0.00143 -0.00242 0.00148 -0.00094 2.05562 R18 2.03675 0.00560 0.00266 -0.00139 0.00043 2.03719 R19 2.05187 -0.00061 -0.00070 -0.00012 -0.00082 2.05104 R20 2.79629 0.00672 -0.02257 0.03633 0.01376 2.81005 A1 2.12024 0.00212 0.00060 0.00399 0.00430 2.12454 A2 2.05408 -0.00017 -0.00358 0.00791 0.00441 2.05849 A3 2.10870 -0.00194 0.00298 -0.01161 -0.00855 2.10015 A4 2.04779 0.00181 0.00365 -0.00719 -0.00403 2.04376 A5 2.09923 -0.00827 0.00072 -0.02012 -0.01916 2.08007 A6 2.12970 0.00622 -0.00543 0.02674 0.02155 2.15125 A7 2.07547 -0.00816 -0.00595 -0.00293 -0.00939 2.06608 A8 2.10082 0.02430 0.01377 0.01125 0.02524 2.12605 A9 2.09762 -0.01601 -0.00632 -0.01224 -0.01821 2.07941 A10 2.11633 0.00531 0.00408 0.00149 0.00504 2.12136 A11 2.05661 -0.00236 -0.00524 0.00653 0.00133 2.05795 A12 2.10994 -0.00297 0.00124 -0.00889 -0.00760 2.10234 A13 2.09280 0.00027 0.00027 0.00003 0.00019 2.09298 A14 2.10695 -0.00030 0.00598 -0.01251 -0.00647 2.10048 A15 2.08343 0.00003 -0.00625 0.01249 0.00629 2.08972 A16 2.11246 -0.00138 -0.00228 0.00152 -0.00087 2.11159 A17 2.09491 0.00035 0.00774 -0.01485 -0.00713 2.08778 A18 2.07579 0.00102 -0.00545 0.01319 0.00772 2.08351 A19 2.12343 0.00760 0.03362 -0.04509 -0.01120 2.11223 A20 1.94022 -0.00126 -0.01963 -0.03801 -0.05841 1.88181 A21 2.13566 0.00189 0.00109 0.01180 0.01139 2.14705 A22 2.09517 -0.00150 0.00756 -0.01320 -0.00714 2.08802 A23 2.00324 0.00046 -0.01607 0.03993 0.02232 2.02556 A24 1.77121 0.01596 0.00838 -0.02238 -0.01334 1.75787 A25 2.12674 0.01059 0.01661 0.01537 0.03168 2.15842 A26 2.11683 -0.01415 -0.00920 -0.01771 -0.02700 2.08983 A27 1.73070 -0.00190 -0.01119 0.04579 0.03458 1.76528 A28 2.02467 0.00289 -0.00866 0.00808 -0.00044 2.02423 A29 1.93789 0.03516 0.05442 0.01474 0.06916 2.00705 D1 -0.01218 0.00101 -0.00253 0.03493 0.03270 0.02052 D2 -3.03431 0.00273 0.00693 0.03826 0.04526 -2.98905 D3 -3.13408 -0.00002 -0.00291 0.01817 0.01535 -3.11872 D4 0.12698 0.00170 0.00655 0.02149 0.02792 0.15490 D5 0.03156 0.00000 -0.00372 0.01601 0.01220 0.04377 D6 -3.11803 -0.00040 -0.00079 -0.00546 -0.00634 -3.12437 D7 -3.13034 0.00109 -0.00340 0.03353 0.03011 -3.10023 D8 0.00326 0.00068 -0.00047 0.01206 0.01156 0.01482 D9 -0.02948 -0.00120 0.01028 -0.08014 -0.06966 -0.09914 D10 -3.02540 -0.00090 -0.00237 -0.04851 -0.05050 -3.07589 D11 2.99042 -0.00402 0.00119 -0.08701 -0.08585 2.90457 D12 -0.00550 -0.00372 -0.01146 -0.05538 -0.06669 -0.07218 D13 -2.83650 -0.00456 0.02582 -0.16589 -0.14032 -2.97681 D14 -0.04387 -0.00158 -0.00121 -0.02582 -0.02698 -0.07085 D15 0.43030 -0.00238 0.03496 -0.15983 -0.12492 0.30539 D16 -3.06026 0.00060 0.00793 -0.01976 -0.01158 -3.07184 D17 0.05400 0.00068 -0.01232 0.07820 0.06576 0.11976 D18 -3.11384 -0.00043 -0.00721 0.04029 0.03277 -3.08107 D19 3.05019 0.00383 0.00169 0.04864 0.05083 3.10102 D20 -0.11765 0.00272 0.00681 0.01073 0.01784 -0.09981 D21 1.04146 -0.00332 0.02347 -0.12297 -0.10004 0.94142 D22 -0.40273 -0.00422 0.00296 -0.05187 -0.04854 -0.45128 D23 2.93120 -0.00026 0.01167 -0.08930 -0.07774 2.85346 D24 -1.95260 -0.00373 0.01060 -0.09176 -0.08151 -2.03411 D25 2.88639 -0.00463 -0.00991 -0.02066 -0.03001 2.85637 D26 -0.06287 -0.00067 -0.00120 -0.05808 -0.05921 -0.12207 D27 -0.03578 0.00012 0.00614 -0.02739 -0.02130 -0.05708 D28 3.11096 -0.00048 0.00486 -0.02873 -0.02396 3.08700 D29 3.13286 0.00125 0.00092 0.01144 0.01238 -3.13794 D30 -0.00358 0.00065 -0.00036 0.01010 0.00972 0.00614 D31 -0.00750 -0.00068 0.00196 -0.02104 -0.01930 -0.02680 D32 -3.14118 -0.00027 -0.00095 0.00033 -0.00073 3.14127 D33 3.12900 -0.00009 0.00323 -0.01980 -0.01669 3.11232 D34 -0.00467 0.00032 0.00033 0.00157 0.00188 -0.00279 D35 -0.79414 -0.02585 -0.13935 -0.02278 -0.16240 -0.95654 D36 -2.97085 -0.01534 -0.12819 -0.01264 -0.14105 -3.11190 D37 -1.65096 -0.01269 -0.04392 0.02681 -0.02003 -1.67099 D38 -1.14603 -0.01448 -0.06961 0.00530 -0.06139 -1.20742 Item Value Threshold Converged? Maximum Force 0.035164 0.000450 NO RMS Force 0.007496 0.000300 NO Maximum Displacement 0.616885 0.001800 NO RMS Displacement 0.152304 0.001200 NO Predicted change in Energy=-9.522661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634309 -1.550516 0.148269 2 6 0 -0.617506 -0.626154 0.577559 3 6 0 -0.930984 0.808722 0.479141 4 6 0 -2.167447 1.197722 -0.148324 5 6 0 -3.099729 0.275208 -0.519935 6 6 0 -2.829345 -1.121398 -0.352067 7 1 0 -1.425892 -2.612658 0.235235 8 1 0 -2.364643 2.258736 -0.268556 9 1 0 -4.046603 0.592940 -0.945211 10 1 0 -3.578316 -1.848605 -0.650780 11 8 0 1.732150 1.144958 -0.543262 12 6 0 0.641182 -1.109247 0.904841 13 1 0 1.404091 -0.499307 1.373491 14 1 0 0.824473 -2.181454 0.897371 15 6 0 -0.003874 1.776755 0.790215 16 1 0 0.815482 1.621988 1.473485 17 1 0 -0.160973 2.798636 0.459920 18 8 0 3.490302 -0.410048 0.400010 19 16 0 2.297779 -0.255955 -0.474838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439661 0.000000 3 C 2.483977 1.472013 0.000000 4 C 2.815140 2.501149 1.440096 0.000000 5 C 2.434589 2.859787 2.446681 1.363186 0.000000 6 C 1.364767 2.449838 2.831968 2.420318 1.432409 7 H 1.085885 2.171836 3.465582 3.900771 3.422248 8 H 3.900965 3.477210 2.171859 1.085861 2.130241 9 H 3.407237 3.945089 3.432554 2.128854 1.085533 10 H 2.122852 3.430685 3.917457 3.394572 2.180997 11 O 4.367704 3.148644 2.872393 3.919900 4.909589 12 C 2.438233 1.387367 2.516253 3.784133 4.235696 13 H 3.440652 2.176339 2.821945 4.236946 4.946649 14 H 2.646667 2.144887 3.492519 4.632914 4.841829 15 C 3.760471 2.489123 1.376004 2.428411 3.681773 16 H 4.221664 2.812521 2.168009 3.421714 4.595260 17 H 4.602496 3.457086 2.133786 2.637958 3.995509 18 O 5.256014 4.117319 4.586876 5.907260 6.689125 19 S 4.186343 3.121454 3.531079 4.707232 5.423769 6 7 8 9 10 6 C 0.000000 7 H 2.130366 0.000000 8 H 3.412950 4.986535 0.000000 9 H 2.184603 4.305512 2.462058 0.000000 10 H 1.085825 2.449842 4.299924 2.503422 0.000000 11 O 5.097074 4.969805 4.254372 5.818958 6.097050 12 C 3.691142 2.642236 4.664242 5.319348 4.557496 13 H 4.613733 3.710887 4.950402 6.023243 5.544606 14 H 4.004397 2.385058 5.589735 5.900826 4.678900 15 C 4.205637 4.647266 2.631831 4.555961 5.291156 16 H 4.913611 4.948661 3.681488 5.527106 5.988570 17 H 4.811050 5.561708 2.382925 4.683760 5.874413 18 O 6.403872 5.389583 6.469140 7.721434 7.289648 19 S 5.201103 4.463629 5.301359 6.418182 6.090647 11 12 13 14 15 11 O 0.000000 12 C 2.892862 0.000000 13 H 2.546601 1.083369 0.000000 14 H 3.736886 1.087786 1.841810 0.000000 15 C 2.278400 2.959433 2.739167 4.045375 0.000000 16 H 2.266078 2.795242 2.203713 3.846837 1.078033 17 H 2.706463 4.014095 3.763040 5.095465 1.085365 18 O 2.529606 2.976780 2.303890 3.239119 4.140487 19 S 1.512341 2.318606 2.067419 2.785881 3.321125 16 17 18 19 16 H 0.000000 17 H 1.834470 0.000000 18 O 3.526497 4.861178 0.000000 19 S 3.085424 4.031099 1.487015 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 -1.716340 -1.534899 0.094038 2 6 0 -0.678517 -0.632927 0.520647 3 6 0 -0.980397 0.807024 0.473420 4 6 0 -2.230392 1.225646 -0.106360 5 6 0 -3.182063 0.323047 -0.477729 6 6 0 -2.920887 -1.080315 -0.358743 7 1 0 -1.516094 -2.601000 0.143782 8 1 0 -2.420386 2.291502 -0.189699 9 1 0 -4.137519 0.661820 -0.865954 10 1 0 -3.685301 -1.791524 -0.656853 11 8 0 1.655579 1.149105 -0.615274 12 6 0 0.584160 -1.136921 0.797099 13 1 0 1.366205 -0.548076 1.261163 14 1 0 0.756487 -2.210062 0.752918 15 6 0 -0.035177 1.756958 0.785786 16 1 0 0.801829 1.574602 1.440249 17 1 0 -0.191498 2.789548 0.490256 18 8 0 3.424468 -0.449051 0.230795 19 16 0 2.208974 -0.258307 -0.604312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1574609 0.6169502 0.5297186 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 676.2489863827 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= 4.83D-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= 0.999962 0.007793 0.000625 -0.003735 Ang= 0.99 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) = -858.185778633 A.U. after 16 cycles NFock= 16 Conv=0.48D-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 0.001942055 0.002045947 0.002147053 2 6 -0.009151185 0.005411938 -0.002320214 3 6 0.004739152 -0.008228081 -0.007270310 4 6 -0.001763198 -0.001593043 0.002146802 5 6 -0.000203247 -0.001766958 0.000568387 6 6 -0.001436434 0.001938602 -0.001321260 7 1 0.000016480 -0.000548796 0.000131881 8 1 0.000296032 0.000662383 -0.000343914 9 1 -0.000266353 -0.000368879 -0.000370162 10 1 -0.000685197 -0.000045876 -0.000447429 11 8 -0.000328184 -0.003614626 -0.007231457 12 6 0.010172258 0.003570057 0.000544439 13 1 -0.013912842 -0.006546252 0.021856536 14 1 0.000692623 0.001785776 0.002718848 15 6 0.002923139 -0.000127390 0.004295636 16 1 0.000367391 -0.000261571 0.002770185 17 1 -0.000026156 0.000652650 0.001736975 18 8 -0.007198087 -0.002342971 -0.000286148 19 16 0.013821754 0.009377090 -0.019325849 ------------------------------------------------------------------- Cartesian Forces: Max 0.021856536 RMS 0.005852937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.037772733 RMS 0.010868231 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 2.86D-03 DEPred=-9.52D-03 R=-3.00D-01 Trust test=-3.00D-01 RLast= 4.22D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52458. Iteration 1 RMS(Cart)= 0.07968878 RMS(Int)= 0.00209032 Iteration 2 RMS(Cart)= 0.00257147 RMS(Int)= 0.00010897 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00010896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72057 -0.00053 -0.00173 0.00000 -0.00172 2.71885 R2 2.57904 0.00237 0.00007 0.00000 0.00004 2.57908 R3 2.05202 0.00055 -0.00005 0.00000 -0.00005 2.05197 R4 2.78170 -0.00618 -0.01137 0.00000 -0.01134 2.77036 R5 2.62174 0.00357 0.00436 0.00000 0.00436 2.62611 R6 2.72139 0.00112 -0.00080 0.00000 -0.00077 2.72061 R7 2.60027 0.00495 0.00116 0.00000 0.00116 2.60143 R8 2.57605 -0.00017 -0.00099 0.00000 -0.00100 2.57505 R9 2.05198 0.00063 0.00008 0.00000 0.00008 2.05206 R10 2.70686 -0.00275 0.00161 0.00000 0.00158 2.70844 R11 2.05136 0.00027 -0.00007 0.00000 -0.00007 2.05129 R12 2.05191 0.00063 -0.00022 0.00000 -0.00022 2.05170 R13 4.30555 0.00248 -0.05658 0.00000 -0.05647 4.24908 R14 4.28227 0.01831 -0.00997 0.00000 -0.01005 4.27222 R15 2.85791 -0.00492 -0.00312 0.00000 -0.00312 2.85479 R16 2.04727 -0.00403 0.00312 0.00000 0.00312 2.05039 R17 2.05562 -0.00166 0.00049 0.00000 0.00049 2.05611 R18 2.03719 -0.00032 -0.00023 0.00000 -0.00030 2.03689 R19 2.05104 0.00009 0.00043 0.00000 0.00043 2.05147 R20 2.81005 -0.00570 -0.00722 0.00000 -0.00722 2.80284 A1 2.12454 0.00153 -0.00226 0.00000 -0.00219 2.12236 A2 2.05849 -0.00070 -0.00232 0.00000 -0.00233 2.05616 A3 2.10015 -0.00083 0.00448 0.00000 0.00447 2.10461 A4 2.04376 -0.00170 0.00211 0.00000 0.00224 2.04600 A5 2.08007 0.00548 0.01005 0.00000 0.01000 2.09007 A6 2.15125 -0.00235 -0.01130 0.00000 -0.01135 2.13990 A7 2.06608 0.00233 0.00492 0.00000 0.00507 2.07115 A8 2.12605 0.00416 -0.01324 0.00000 -0.01329 2.11277 A9 2.07941 -0.00610 0.00955 0.00000 0.00949 2.08890 A10 2.12136 0.00064 -0.00264 0.00000 -0.00251 2.11886 A11 2.05795 -0.00062 -0.00070 0.00000 -0.00071 2.05724 A12 2.10234 0.00026 0.00399 0.00000 0.00398 2.10632 A13 2.09298 -0.00155 -0.00010 0.00000 -0.00006 2.09292 A14 2.10048 0.00124 0.00339 0.00000 0.00337 2.10386 A15 2.08972 0.00031 -0.00330 0.00000 -0.00332 2.08640 A16 2.11159 -0.00018 0.00045 0.00000 0.00049 2.11208 A17 2.08778 0.00063 0.00374 0.00000 0.00374 2.09153 A18 2.08351 -0.00036 -0.00405 0.00000 -0.00405 2.07946 A19 2.11223 0.02785 0.00588 0.00000 0.00616 2.11839 A20 1.88181 0.02489 0.03064 0.00000 0.03027 1.91209 A21 2.14705 -0.00761 -0.00598 0.00000 -0.00557 2.14149 A22 2.08802 0.00317 0.00375 0.00000 0.00416 2.09218 A23 2.02556 -0.00032 -0.01171 0.00000 -0.01129 2.01428 A24 1.75787 0.02030 0.00700 0.00000 0.00688 1.76475 A25 2.15842 -0.00720 -0.01662 0.00000 -0.01655 2.14187 A26 2.08983 0.00351 0.01416 0.00000 0.01418 2.10401 A27 1.76528 -0.02975 -0.01814 0.00000 -0.01814 1.74714 A28 2.02423 0.00350 0.00023 0.00000 0.00022 2.02446 A29 2.00705 0.00581 -0.03628 0.00000 -0.03628 1.97077 D1 0.02052 -0.00502 -0.01715 0.00000 -0.01721 0.00331 D2 -2.98905 -0.01642 -0.02374 0.00000 -0.02375 -3.01280 D3 -3.11872 0.00005 -0.00805 0.00000 -0.00807 -3.12679 D4 0.15490 -0.01135 -0.01464 0.00000 -0.01461 0.14028 D5 0.04377 -0.00259 -0.00640 0.00000 -0.00638 0.03739 D6 -3.12437 0.00172 0.00333 0.00000 0.00334 -3.12103 D7 -3.10023 -0.00778 -0.01579 0.00000 -0.01578 -3.11601 D8 0.01482 -0.00347 -0.00606 0.00000 -0.00606 0.00876 D9 -0.09914 0.01088 0.03654 0.00000 0.03651 -0.06263 D10 -3.07589 0.00873 0.02649 0.00000 0.02643 -3.04946 D11 2.90457 0.02342 0.04503 0.00000 0.04505 2.94962 D12 -0.07218 0.02127 0.03498 0.00000 0.03497 -0.03722 D13 -2.97681 0.02856 0.07361 0.00000 0.07367 -2.90314 D14 -0.07085 0.00407 0.01415 0.00000 0.01412 -0.05673 D15 0.30539 0.01632 0.06553 0.00000 0.06556 0.37095 D16 -3.07184 -0.00817 0.00607 0.00000 0.00601 -3.06583 D17 0.11976 -0.00952 -0.03450 0.00000 -0.03448 0.08528 D18 -3.08107 -0.00395 -0.01719 0.00000 -0.01713 -3.09820 D19 3.10102 -0.00646 -0.02666 0.00000 -0.02674 3.07428 D20 -0.09981 -0.00090 -0.00936 0.00000 -0.00939 -0.10920 D21 0.94142 0.03777 0.05248 0.00000 0.05257 0.99400 D22 -0.45128 0.01544 0.02546 0.00000 0.02539 -0.42589 D23 2.85346 0.01655 0.04078 0.00000 0.04079 2.89426 D24 -2.03411 0.03483 0.04276 0.00000 0.04283 -1.99128 D25 2.85637 0.01249 0.01574 0.00000 0.01564 2.87202 D26 -0.12207 0.01361 0.03106 0.00000 0.03105 -0.09102 D27 -0.05708 0.00217 0.01117 0.00000 0.01118 -0.04590 D28 3.08700 0.00371 0.01257 0.00000 0.01259 3.09959 D29 -3.13794 -0.00351 -0.00650 0.00000 -0.00649 3.13876 D30 0.00614 -0.00197 -0.00510 0.00000 -0.00508 0.00106 D31 -0.02680 0.00434 0.01012 0.00000 0.01017 -0.01663 D32 3.14127 0.00002 0.00038 0.00000 0.00040 -3.14151 D33 3.11232 0.00281 0.00875 0.00000 0.00879 3.12111 D34 -0.00279 -0.00151 -0.00099 0.00000 -0.00098 -0.00378 D35 -0.95654 0.00884 0.08519 0.00000 0.08526 -0.87128 D36 -3.11190 0.00834 0.07399 0.00000 0.07401 -3.03788 D37 -1.67099 0.00456 0.01051 0.00000 0.01028 -1.66071 D38 -1.20742 0.00701 0.03221 0.00000 0.03244 -1.17499 Item Value Threshold Converged? Maximum Force 0.037773 0.000450 NO RMS Force 0.010868 0.000300 NO Maximum Displacement 0.329514 0.001800 NO RMS Displacement 0.079986 0.001200 NO Predicted change in Energy=-6.212366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610164 -1.550627 0.144856 2 6 0 -0.613835 -0.621062 0.606641 3 6 0 -0.923337 0.807094 0.489299 4 6 0 -2.155528 1.196918 -0.145081 5 6 0 -3.072676 0.271302 -0.543725 6 6 0 -2.793993 -1.125575 -0.384795 7 1 0 -1.396609 -2.610992 0.240269 8 1 0 -2.352630 2.258359 -0.262052 9 1 0 -4.014208 0.582360 -0.985383 10 1 0 -3.533578 -1.852282 -0.706787 11 8 0 1.701340 1.189649 -0.563714 12 6 0 0.636303 -1.086883 0.995692 13 1 0 1.343410 -0.476656 1.547863 14 1 0 0.839059 -2.155864 1.000025 15 6 0 0.013335 1.765000 0.805754 16 1 0 0.829318 1.579922 1.485261 17 1 0 -0.131227 2.798358 0.506111 18 8 0 3.375363 -0.476109 0.242475 19 16 0 2.205494 -0.232589 -0.636147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438752 0.000000 3 C 2.479762 1.466012 0.000000 4 C 2.816112 2.499391 1.439686 0.000000 5 C 2.435674 2.857543 2.444150 1.362659 0.000000 6 C 1.364789 2.447563 2.828180 2.420552 1.433244 7 H 1.085856 2.169512 3.459670 3.901875 3.425123 8 H 3.901948 3.474061 2.171077 1.085904 2.132182 9 H 3.406832 3.942753 3.432008 2.130371 1.085496 10 H 2.125044 3.430144 3.913599 3.392956 2.179135 11 O 4.356287 3.163612 2.853789 3.879528 4.861582 12 C 2.446548 1.389675 2.505207 3.783045 4.239221 13 H 3.441720 2.176594 2.811887 4.231958 4.943277 14 H 2.663891 2.149713 3.485111 4.638961 4.855509 15 C 3.750456 2.475133 1.376620 2.435317 3.684520 16 H 4.189044 2.774706 2.158936 3.422574 4.588554 17 H 4.607758 3.454773 2.143094 2.662040 4.017497 18 O 5.100941 4.008408 4.492922 5.791371 6.538649 19 S 4.111743 3.105487 3.483841 4.615533 5.302973 6 7 8 9 10 6 C 0.000000 7 H 2.133038 0.000000 8 H 3.414802 4.987673 0.000000 9 H 2.183272 4.307151 2.468404 0.000000 10 H 1.085711 2.457477 4.299976 2.497219 0.000000 11 O 5.059672 4.968756 4.203309 5.763167 6.056251 12 C 3.697860 2.650717 4.659000 5.323372 4.568608 13 H 4.612414 3.711185 4.941336 6.020209 5.546242 14 H 4.022224 2.404699 5.591518 5.915565 4.703756 15 C 4.201657 4.632173 2.642234 4.563761 5.287069 16 H 4.893384 4.905967 3.692990 5.528016 5.968246 17 H 4.825068 5.561738 2.411701 4.713040 5.888596 18 O 6.235080 5.227757 6.367241 7.565299 7.108334 19 S 5.084827 4.404549 5.207807 6.282579 5.963668 11 12 13 14 15 11 O 0.000000 12 C 2.957811 0.000000 13 H 2.713566 1.085021 0.000000 14 H 3.792263 1.088048 1.836909 0.000000 15 C 2.248517 2.925305 2.710138 4.011575 0.000000 16 H 2.260759 2.718231 2.120783 3.767180 1.077875 17 H 2.662851 3.990476 3.739722 5.072447 1.085593 18 O 2.495404 2.905655 2.415134 3.135012 4.079594 19 S 1.510688 2.419727 2.360647 2.871096 3.297726 16 17 18 19 16 H 0.000000 17 H 1.834658 0.000000 18 O 3.500589 4.804978 0.000000 19 S 3.111177 3.993953 1.483196 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 -1.676936 -1.534646 0.094484 2 6 0 -0.665794 -0.630053 0.573347 3 6 0 -0.959331 0.804333 0.498761 4 6 0 -2.192136 1.226106 -0.113608 5 6 0 -3.123525 0.322767 -0.529942 6 6 0 -2.860080 -1.081166 -0.412640 7 1 0 -1.475161 -2.599681 0.158290 8 1 0 -2.377628 2.292631 -0.199078 9 1 0 -4.065005 0.657021 -0.954430 10 1 0 -3.610920 -1.789904 -0.748345 11 8 0 1.660698 1.185835 -0.566139 12 6 0 0.581981 -1.121103 0.938208 13 1 0 1.300912 -0.534881 1.501016 14 1 0 0.772085 -2.192064 0.910827 15 6 0 -0.008733 1.742031 0.833674 16 1 0 0.810715 1.528472 1.500540 17 1 0 -0.143568 2.785010 0.564364 18 8 0 3.321621 -0.521239 0.178359 19 16 0 2.147333 -0.239562 -0.682791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0674674 0.6360457 0.5488261 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 677.8116179830 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= 4.71D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004186 0.000174 -0.002296 Ang= 0.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003654 -0.000428 0.001448 Ang= -0.45 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.192982832 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 0.001265765 0.001317835 0.000919830 2 6 -0.005603807 0.000998724 0.001553644 3 6 0.003390454 -0.002934608 -0.004485307 4 6 -0.000830099 -0.001106897 0.000941267 5 6 -0.000458506 -0.001751349 0.000317604 6 6 -0.000972539 0.001809224 -0.001117166 7 1 -0.000312266 -0.000629552 -0.000093409 8 1 -0.000005904 0.000576147 -0.000333203 9 1 -0.000260964 -0.000047998 -0.000226289 10 1 -0.000564714 -0.000420507 -0.000243490 11 8 -0.003893099 -0.001494448 -0.014012050 12 6 0.004224491 0.002222069 -0.004341407 13 1 -0.005367487 -0.003264632 0.004642310 14 1 -0.000776623 0.001355192 0.001669452 15 6 0.000528308 0.000147450 0.005498622 16 1 0.000718222 0.000989690 0.002178079 17 1 -0.000480545 -0.000061807 0.001016432 18 8 0.003534696 -0.005803841 -0.004549462 19 16 0.005864618 0.008099305 0.010664543 ------------------------------------------------------------------- Cartesian Forces: Max 0.014012050 RMS 0.003585400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019641334 RMS 0.003955036 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01412 0.01549 0.01684 0.01836 0.01949 Eigenvalues --- 0.02015 0.02068 0.02182 0.02358 0.02383 Eigenvalues --- 0.02503 0.02719 0.02848 0.04481 0.05334 Eigenvalues --- 0.06258 0.10304 0.15187 0.15383 0.15896 Eigenvalues --- 0.15987 0.15998 0.16000 0.16003 0.16870 Eigenvalues --- 0.20951 0.21987 0.22423 0.23658 0.24216 Eigenvalues --- 0.25355 0.31167 0.33514 0.34716 0.34788 Eigenvalues --- 0.34888 0.35019 0.35094 0.35432 0.35541 Eigenvalues --- 0.35696 0.35892 0.36691 0.39290 0.42677 Eigenvalues --- 0.51542 0.52050 0.53304 0.54470 0.81754 Eigenvalues --- 1.00306 RFO step: Lambda=-8.15498037D-03 EMin= 1.41160920D-02 Quartic linear search produced a step of 0.00372. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.07488422 RMS(Int)= 0.00220264 Iteration 2 RMS(Cart)= 0.00329813 RMS(Int)= 0.00015508 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00015497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71885 0.00024 0.00001 0.00164 0.00166 2.72051 R2 2.57908 0.00063 0.00000 0.00096 0.00097 2.58005 R3 2.05197 0.00055 0.00000 0.00051 0.00051 2.05248 R4 2.77036 -0.00202 0.00004 0.00905 0.00910 2.77946 R5 2.62611 -0.00128 -0.00001 -0.00280 -0.00282 2.62329 R6 2.72061 0.00204 0.00000 0.00192 0.00191 2.72252 R7 2.60143 0.00576 0.00000 -0.00089 -0.00090 2.60054 R8 2.57505 0.00053 0.00000 0.00155 0.00153 2.57658 R9 2.05206 0.00060 0.00000 0.00047 0.00047 2.05253 R10 2.70844 -0.00281 -0.00001 -0.00291 -0.00292 2.70552 R11 2.05129 0.00030 0.00000 0.00033 0.00033 2.05162 R12 2.05170 0.00074 0.00000 0.00086 0.00086 2.05255 R13 4.24908 0.00471 0.00019 0.05465 0.05471 4.30379 R14 4.27222 0.00368 0.00003 0.07936 0.07947 4.35168 R15 2.85479 0.00068 0.00001 0.00229 0.00230 2.85709 R16 2.05039 -0.00297 -0.00001 -0.00575 -0.00577 2.04463 R17 2.05611 -0.00147 0.00000 -0.00178 -0.00178 2.05433 R18 2.03689 0.00243 0.00000 -0.00041 -0.00028 2.03660 R19 2.05147 -0.00028 0.00000 -0.00060 -0.00061 2.05087 R20 2.80284 0.00105 0.00002 0.00694 0.00697 2.80980 A1 2.12236 0.00117 0.00001 0.00309 0.00309 2.12545 A2 2.05616 -0.00012 0.00001 0.00260 0.00256 2.05872 A3 2.10461 -0.00107 -0.00002 -0.00582 -0.00587 2.09875 A4 2.04600 0.00093 -0.00001 -0.00155 -0.00177 2.04423 A5 2.09007 -0.00051 -0.00003 -0.00436 -0.00464 2.08543 A6 2.13990 -0.00022 0.00004 0.01035 0.01016 2.15006 A7 2.07115 -0.00280 -0.00002 -0.00334 -0.00337 2.06778 A8 2.11277 0.01014 0.00004 0.01294 0.01299 2.12575 A9 2.08890 -0.00721 -0.00003 -0.00951 -0.00953 2.07936 A10 2.11886 0.00236 0.00001 0.00380 0.00375 2.12260 A11 2.05724 -0.00115 0.00000 0.00062 0.00063 2.05787 A12 2.10632 -0.00117 -0.00001 -0.00404 -0.00405 2.10227 A13 2.09292 -0.00053 0.00000 -0.00008 -0.00013 2.09279 A14 2.10386 0.00041 -0.00001 -0.00312 -0.00312 2.10073 A15 2.08640 0.00012 0.00001 0.00318 0.00320 2.08960 A16 2.11208 -0.00097 0.00000 -0.00044 -0.00046 2.11162 A17 2.09153 0.00059 -0.00001 -0.00340 -0.00342 2.08811 A18 2.07946 0.00039 0.00001 0.00397 0.00398 2.08344 A19 2.11839 0.00807 -0.00002 -0.00081 -0.00130 2.11709 A20 1.91209 0.00397 -0.00010 -0.03090 -0.03043 1.88166 A21 2.14149 -0.00202 0.00002 -0.00846 -0.00893 2.13256 A22 2.09218 0.00012 -0.00001 -0.00997 -0.01047 2.08171 A23 2.01428 0.00001 0.00004 0.00442 0.00394 2.01822 A24 1.76475 0.00820 -0.00002 -0.01752 -0.01757 1.74718 A25 2.14187 0.00379 0.00006 0.01872 0.01876 2.16062 A26 2.10401 -0.00547 -0.00005 -0.01569 -0.01584 2.08816 A27 1.74714 -0.00603 0.00006 -0.00112 -0.00132 1.74582 A28 2.02446 0.00154 0.00000 -0.00153 -0.00145 2.02301 A29 1.97077 0.01964 0.00012 0.05769 0.05781 2.02858 D1 0.00331 -0.00095 0.00006 -0.01904 -0.01905 -0.01574 D2 -3.01280 -0.00263 0.00008 -0.05822 -0.05800 -3.07080 D3 -3.12679 -0.00014 0.00003 -0.00563 -0.00565 -3.13244 D4 0.14028 -0.00182 0.00005 -0.04481 -0.04460 0.09569 D5 0.03739 -0.00062 0.00002 -0.00202 -0.00196 0.03542 D6 -3.12103 0.00027 -0.00001 0.00740 0.00738 -3.11365 D7 -3.11601 -0.00144 0.00005 -0.01574 -0.01561 -3.13162 D8 0.00876 -0.00055 0.00002 -0.00632 -0.00626 0.00249 D9 -0.06263 0.00242 -0.00012 0.02931 0.02915 -0.03348 D10 -3.04946 0.00210 -0.00009 0.02958 0.02944 -3.02002 D11 2.94962 0.00413 -0.00015 0.06851 0.06848 3.01810 D12 -0.03722 0.00381 -0.00012 0.06878 0.06877 0.03155 D13 -2.90314 0.00710 -0.00025 0.05348 0.05320 -2.84994 D14 -0.05673 -0.00063 -0.00005 -0.00313 -0.00307 -0.05980 D15 0.37095 0.00525 -0.00022 0.01308 0.01275 0.38369 D16 -3.06583 -0.00249 -0.00002 -0.04353 -0.04352 -3.10935 D17 0.08528 -0.00217 0.00012 -0.01923 -0.01910 0.06618 D18 -3.09820 -0.00112 0.00006 -0.00898 -0.00891 -3.10712 D19 3.07428 -0.00028 0.00009 -0.01746 -0.01735 3.05693 D20 -0.10920 0.00077 0.00003 -0.00721 -0.00716 -0.11636 D21 0.99400 0.00713 -0.00018 0.04408 0.04372 1.03771 D22 -0.42589 0.00232 -0.00009 0.03427 0.03427 -0.39161 D23 2.89426 0.00313 -0.00014 0.02416 0.02412 2.91838 D24 -1.99128 0.00639 -0.00014 0.04378 0.04345 -1.94784 D25 2.87202 0.00159 -0.00005 0.03397 0.03400 2.90602 D26 -0.09102 0.00240 -0.00010 0.02387 0.02386 -0.06717 D27 -0.04590 0.00048 -0.00004 -0.00227 -0.00232 -0.04821 D28 3.09959 0.00078 -0.00004 0.00563 0.00558 3.10517 D29 3.13876 -0.00060 0.00002 -0.01292 -0.01288 3.12588 D30 0.00106 -0.00030 0.00002 -0.00502 -0.00498 -0.00392 D31 -0.01663 0.00090 -0.00003 0.01328 0.01327 -0.00336 D32 -3.14151 0.00001 0.00000 0.00399 0.00402 -3.13750 D33 3.12111 0.00060 -0.00003 0.00543 0.00541 3.12651 D34 -0.00378 -0.00029 0.00000 -0.00385 -0.00385 -0.00762 D35 -0.87128 -0.01041 -0.00029 -0.10928 -0.10958 -0.98086 D36 -3.03788 -0.00522 -0.00025 -0.08587 -0.08623 -3.12411 D37 -1.66071 -0.00500 -0.00004 -0.00893 -0.00859 -1.66931 D38 -1.17499 -0.00554 -0.00011 -0.03795 -0.03843 -1.21341 Item Value Threshold Converged? Maximum Force 0.019641 0.000450 NO RMS Force 0.003955 0.000300 NO Maximum Displacement 0.280407 0.001800 NO RMS Displacement 0.076807 0.001200 NO Predicted change in Energy=-4.101841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613608 -1.555675 0.129399 2 6 0 -0.620133 -0.637442 0.621734 3 6 0 -0.915937 0.798331 0.501788 4 6 0 -2.147500 1.195342 -0.131644 5 6 0 -3.066145 0.277249 -0.546664 6 6 0 -2.790224 -1.120918 -0.409691 7 1 0 -1.412849 -2.619305 0.219159 8 1 0 -2.341461 2.258037 -0.244712 9 1 0 -4.002560 0.600142 -0.991133 10 1 0 -3.526573 -1.844771 -0.746707 11 8 0 1.666316 1.199660 -0.660738 12 6 0 0.594306 -1.127196 1.082531 13 1 0 1.259416 -0.534158 1.696204 14 1 0 0.755534 -2.201726 1.116946 15 6 0 0.019546 1.759570 0.809471 16 1 0 0.861103 1.590184 1.461070 17 1 0 -0.153258 2.790077 0.516197 18 8 0 3.517465 -0.377440 0.094090 19 16 0 2.262396 -0.189637 -0.680737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439632 0.000000 3 C 2.483297 1.470827 0.000000 4 C 2.814477 2.501905 1.440695 0.000000 5 C 2.434448 2.860907 2.448300 1.363468 0.000000 6 C 1.365305 2.450894 2.833242 2.419806 1.431699 7 H 1.086126 2.172152 3.465117 3.900553 3.421973 8 H 3.900530 3.478146 2.172584 1.086152 2.130696 9 H 3.407379 3.946361 3.434433 2.129373 1.085673 10 H 2.123811 3.431861 3.919202 3.394471 2.180591 11 O 4.355926 3.201176 2.860169 3.850345 4.822867 12 C 2.442733 1.388184 2.515105 3.792876 4.245662 13 H 3.428213 2.167454 2.816792 4.235478 4.939566 14 H 2.646785 2.141187 3.488922 4.639683 4.849551 15 C 3.757731 2.487991 1.376146 2.429020 3.682101 16 H 4.218290 2.803723 2.169130 3.427000 4.601964 17 H 4.600848 3.460780 2.132824 2.634365 3.991101 18 O 5.264732 4.179202 4.604749 5.883573 6.647037 19 S 4.188770 3.194673 3.532174 4.654767 5.350637 6 7 8 9 10 6 C 0.000000 7 H 2.130207 0.000000 8 H 3.412615 4.986578 0.000000 9 H 2.184006 4.305375 2.462724 0.000000 10 H 1.086164 2.449619 4.299944 2.502780 0.000000 11 O 5.030791 4.983971 4.165996 5.710056 6.020137 12 C 3.698893 2.645840 4.673340 5.330568 4.565378 13 H 4.602028 3.697363 4.952759 6.016378 5.530932 14 H 4.008886 2.383753 5.597766 5.910493 4.683702 15 C 4.204566 4.644865 2.633273 4.556730 5.290361 16 H 4.917520 4.942974 3.689463 5.536127 5.993738 17 H 4.806947 5.562034 2.377032 4.678139 5.869923 18 O 6.371303 5.417527 6.433315 7.660558 7.244203 19 S 5.144874 4.496724 5.232278 6.322165 6.021294 11 12 13 14 15 11 O 0.000000 12 C 3.098782 0.000000 13 H 2.954127 1.081970 0.000000 14 H 3.944504 1.087103 1.835815 0.000000 15 C 2.277469 2.956066 2.754044 4.040802 0.000000 16 H 2.302812 2.756560 2.174114 3.808956 1.077725 17 H 2.688020 4.027979 3.799816 5.109296 1.085273 18 O 2.546323 3.175533 2.773106 3.464465 4.161012 19 S 1.511905 2.602048 2.602789 3.090437 3.324230 16 17 18 19 16 H 0.000000 17 H 1.833428 0.000000 18 O 3.577210 4.866780 0.000000 19 S 3.117486 4.018300 1.486884 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 -1.719379 -1.530503 0.038089 2 6 0 -0.708736 -0.662449 0.583637 3 6 0 -0.968125 0.784392 0.531691 4 6 0 -2.183195 1.242428 -0.092335 5 6 0 -3.119807 0.368874 -0.559996 6 6 0 -2.879546 -1.040754 -0.489373 7 1 0 -1.545599 -2.601919 0.077312 8 1 0 -2.349968 2.313879 -0.154822 9 1 0 -4.043540 0.736321 -0.996327 10 1 0 -3.629957 -1.728712 -0.867988 11 8 0 1.634701 1.177560 -0.586917 12 6 0 0.488681 -1.204230 1.030540 13 1 0 1.161905 -0.658628 1.678418 14 1 0 0.623232 -2.282842 1.013602 15 6 0 -0.012549 1.705850 0.894415 16 1 0 0.818036 1.483926 1.544313 17 1 0 -0.157152 2.753436 0.650552 18 8 0 3.439067 -0.480155 0.105906 19 16 0 2.196801 -0.223521 -0.669811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0222332 0.6162540 0.5375042 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 670.9295908706 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= 4.70D-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= 0.999920 -0.011990 0.003255 0.002215 Ang= -1.45 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) = -858.195528056 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0068 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 -0.001864352 0.000557036 -0.000860201 2 6 0.000142231 0.000673637 0.003571663 3 6 0.005878549 -0.001159232 -0.003368132 4 6 -0.003102052 -0.002081286 -0.000535908 5 6 0.000788068 0.002024786 0.000075703 6 6 0.001093346 -0.001337794 0.000425164 7 1 0.000217820 -0.000355201 -0.000070014 8 1 0.000177750 0.000462563 -0.000002119 9 1 -0.000253998 -0.000291700 -0.000198568 10 1 -0.000519667 0.000007892 -0.000263104 11 8 0.004688324 -0.009629997 -0.007741333 12 6 -0.002815102 0.002409852 -0.002808557 13 1 0.001292663 0.000557385 0.000294441 14 1 0.000954868 0.000998823 -0.000552979 15 6 -0.004588756 -0.000161864 0.005018606 16 1 0.001450515 -0.000511137 0.001251637 17 1 0.000042967 0.000520698 0.001481558 18 8 -0.006870592 0.000472914 -0.003359743 19 16 0.003287416 0.006842624 0.007641885 ------------------------------------------------------------------- Cartesian Forces: Max 0.009629997 RMS 0.003008907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008190862 RMS 0.002368518 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -2.55D-03 DEPred=-4.10D-03 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.1213D-01 7.7701D-01 Trust test= 6.21D-01 RLast= 2.59D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01407 0.01628 0.01688 0.01847 0.01953 Eigenvalues --- 0.02018 0.02066 0.02130 0.02256 0.02381 Eigenvalues --- 0.02526 0.02719 0.02869 0.03628 0.05547 Eigenvalues --- 0.06498 0.11219 0.15615 0.15825 0.15934 Eigenvalues --- 0.15993 0.15999 0.16000 0.16008 0.18652 Eigenvalues --- 0.21238 0.21989 0.22541 0.24228 0.25427 Eigenvalues --- 0.27889 0.33455 0.34036 0.34749 0.34807 Eigenvalues --- 0.34906 0.35086 0.35316 0.35539 0.35551 Eigenvalues --- 0.35695 0.36393 0.37378 0.39456 0.45173 Eigenvalues --- 0.51370 0.51806 0.52987 0.57477 0.98920 Eigenvalues --- 1.03607 RFO step: Lambda=-1.97888371D-03 EMin= 1.40734341D-02 Quartic linear search produced a step of -0.07731. Iteration 1 RMS(Cart)= 0.04725749 RMS(Int)= 0.00152254 Iteration 2 RMS(Cart)= 0.00239272 RMS(Int)= 0.00012099 Iteration 3 RMS(Cart)= 0.00001125 RMS(Int)= 0.00012082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72051 0.00112 -0.00013 0.00079 0.00066 2.72117 R2 2.58005 -0.00051 -0.00008 0.00167 0.00160 2.58165 R3 2.05248 0.00038 -0.00004 0.00088 0.00084 2.05332 R4 2.77946 -0.00486 -0.00070 -0.00570 -0.00641 2.77305 R5 2.62329 -0.00291 0.00022 -0.00347 -0.00325 2.62004 R6 2.72252 0.00192 -0.00015 0.00300 0.00284 2.72536 R7 2.60054 -0.00212 0.00007 -0.00509 -0.00502 2.59552 R8 2.57658 -0.00083 -0.00012 0.00077 0.00066 2.57724 R9 2.05253 0.00042 -0.00004 0.00080 0.00076 2.05329 R10 2.70552 0.00111 0.00023 -0.00080 -0.00057 2.70495 R11 2.05162 0.00021 -0.00003 0.00048 0.00046 2.05208 R12 2.05255 0.00043 -0.00007 0.00109 0.00102 2.05358 R13 4.30379 0.00237 -0.00423 0.10219 0.09779 4.40158 R14 4.35168 0.00181 -0.00614 0.08000 0.07403 4.42571 R15 2.85709 -0.00819 -0.00018 0.00040 0.00022 2.85731 R16 2.04463 0.00127 0.00045 -0.00072 -0.00027 2.04436 R17 2.05433 -0.00086 0.00014 -0.00270 -0.00256 2.05176 R18 2.03660 0.00070 0.00002 0.00131 0.00134 2.03795 R19 2.05087 0.00009 0.00005 0.00012 0.00017 2.05104 R20 2.80980 -0.00761 -0.00054 0.00499 0.00445 2.81426 A1 2.12545 -0.00045 -0.00024 0.00054 0.00028 2.12573 A2 2.05872 0.00012 -0.00020 0.00280 0.00261 2.06134 A3 2.09875 0.00034 0.00045 -0.00335 -0.00288 2.09586 A4 2.04423 0.00113 0.00014 0.00027 0.00027 2.04450 A5 2.08543 0.00392 0.00036 0.01142 0.01166 2.09709 A6 2.15006 -0.00516 -0.00079 -0.01375 -0.01460 2.13546 A7 2.06778 -0.00004 0.00026 0.00085 0.00108 2.06886 A8 2.12575 -0.00476 -0.00100 -0.01495 -0.01595 2.10981 A9 2.07936 0.00480 0.00074 0.01429 0.01506 2.09442 A10 2.12260 -0.00010 -0.00029 0.00036 0.00001 2.12262 A11 2.05787 -0.00021 -0.00005 0.00096 0.00091 2.05878 A12 2.10227 0.00031 0.00031 -0.00093 -0.00063 2.10164 A13 2.09279 -0.00016 0.00001 -0.00077 -0.00079 2.09201 A14 2.10073 0.00046 0.00024 -0.00140 -0.00116 2.09957 A15 2.08960 -0.00030 -0.00025 0.00209 0.00184 2.09144 A16 2.11162 -0.00039 0.00004 -0.00046 -0.00044 2.11118 A17 2.08811 0.00060 0.00026 -0.00184 -0.00156 2.08654 A18 2.08344 -0.00021 -0.00031 0.00230 0.00200 2.08544 A19 2.11709 -0.00617 0.00010 -0.02190 -0.02230 2.09480 A20 1.88166 -0.00529 0.00235 -0.04970 -0.04682 1.83484 A21 2.13256 0.00018 0.00069 -0.00772 -0.00704 2.12552 A22 2.08171 0.00102 0.00081 -0.00254 -0.00175 2.07997 A23 2.01822 -0.00072 -0.00030 0.00351 0.00318 2.02140 A24 1.74718 -0.00745 0.00136 -0.04731 -0.04567 1.70151 A25 2.16062 0.00055 -0.00145 0.00847 0.00667 2.16729 A26 2.08816 0.00090 0.00122 0.00205 0.00327 2.09143 A27 1.74582 0.00573 0.00010 0.02612 0.02625 1.77206 A28 2.02301 -0.00107 0.00011 -0.00560 -0.00563 2.01738 A29 2.02858 0.00083 -0.00447 0.01895 0.01448 2.04306 D1 -0.01574 -0.00011 0.00147 -0.02074 -0.01929 -0.03502 D2 -3.07080 0.00162 0.00448 0.00556 0.01026 -3.06054 D3 -3.13244 -0.00050 0.00044 -0.02037 -0.02000 3.13075 D4 0.09569 0.00123 0.00345 0.00594 0.00955 0.10523 D5 0.03542 0.00027 0.00015 0.00099 0.00117 0.03659 D6 -3.11365 -0.00007 -0.00057 0.00214 0.00155 -3.11209 D7 -3.13162 0.00066 0.00121 0.00070 0.00198 -3.12965 D8 0.00249 0.00032 0.00048 0.00184 0.00236 0.00485 D9 -0.03348 -0.00016 -0.00225 0.03009 0.02782 -0.00566 D10 -3.02002 -0.00054 -0.00228 0.02732 0.02501 -2.99501 D11 3.01810 -0.00145 -0.00529 0.00411 -0.00099 3.01711 D12 0.03155 -0.00183 -0.00532 0.00135 -0.00380 0.02775 D13 -2.84994 -0.00130 -0.00411 0.02126 0.01715 -2.83280 D14 -0.05980 0.00016 0.00024 -0.00064 -0.00039 -0.06020 D15 0.38369 0.00017 -0.00099 0.04840 0.04741 0.43110 D16 -3.10935 0.00163 0.00336 0.02651 0.02987 -3.07948 D17 0.06618 0.00027 0.00148 -0.02101 -0.01950 0.04668 D18 -3.10712 0.00027 0.00069 -0.00689 -0.00621 -3.11332 D19 3.05693 -0.00021 0.00134 -0.02094 -0.01952 3.03741 D20 -0.11636 -0.00022 0.00055 -0.00682 -0.00622 -0.12259 D21 1.03771 -0.00383 -0.00338 -0.00173 -0.00526 1.03245 D22 -0.39161 0.00126 -0.00265 0.03521 0.03272 -0.35889 D23 2.91838 -0.00145 -0.00187 -0.00038 -0.00224 2.91614 D24 -1.94784 -0.00379 -0.00336 -0.00333 -0.00685 -1.95469 D25 2.90602 0.00130 -0.00263 0.03361 0.03113 2.93716 D26 -0.06717 -0.00141 -0.00184 -0.00198 -0.00383 -0.07100 D27 -0.04821 -0.00011 0.00018 0.00102 0.00117 -0.04704 D28 3.10517 -0.00001 -0.00043 0.00953 0.00906 3.11423 D29 3.12588 -0.00009 0.00100 -0.01349 -0.01247 3.11340 D30 -0.00392 0.00001 0.00039 -0.00498 -0.00458 -0.00851 D31 -0.00336 -0.00015 -0.00103 0.00961 0.00855 0.00518 D32 -3.13750 0.00019 -0.00031 0.00848 0.00818 -3.12932 D33 3.12651 -0.00024 -0.00042 0.00113 0.00067 3.12719 D34 -0.00762 0.00010 0.00030 0.00000 0.00031 -0.00732 D35 -0.98086 -0.00104 0.00847 -0.10972 -0.10160 -1.08246 D36 -3.12411 -0.00145 0.00667 -0.10504 -0.09824 3.06084 D37 -1.66931 0.00145 0.00066 0.05521 0.05578 -1.61352 D38 -1.21341 0.00068 0.00297 0.01785 0.02090 -1.19251 Item Value Threshold Converged? Maximum Force 0.008191 0.000450 NO RMS Force 0.002369 0.000300 NO Maximum Displacement 0.185278 0.001800 NO RMS Displacement 0.046469 0.001200 NO Predicted change in Energy=-1.149144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595424 -1.543738 0.111100 2 6 0 -0.619176 -0.619100 0.626395 3 6 0 -0.926416 0.811282 0.512498 4 6 0 -2.168681 1.201915 -0.107280 5 6 0 -3.075984 0.277807 -0.534852 6 6 0 -2.777964 -1.117846 -0.424232 7 1 0 -1.379237 -2.606478 0.178034 8 1 0 -2.374475 2.263755 -0.210947 9 1 0 -4.015945 0.596163 -0.975687 10 1 0 -3.500479 -1.848725 -0.777385 11 8 0 1.627217 1.101615 -0.728617 12 6 0 0.609208 -1.080778 1.073840 13 1 0 1.244536 -0.482189 1.712899 14 1 0 0.801699 -2.149286 1.082842 15 6 0 0.016667 1.761535 0.819245 16 1 0 0.880381 1.579920 1.438953 17 1 0 -0.146833 2.796058 0.534568 18 8 0 3.503604 -0.405246 0.143891 19 16 0 2.243139 -0.276344 -0.638701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439981 0.000000 3 C 2.480889 1.467433 0.000000 4 C 2.813347 2.501068 1.442200 0.000000 5 C 2.434612 2.861615 2.449935 1.363816 0.000000 6 C 1.366149 2.452127 2.833236 2.419292 1.431398 7 H 1.086569 2.174487 3.463812 3.899806 3.421440 8 H 3.899697 3.477509 2.174840 1.086555 2.130967 9 H 3.408695 3.947350 3.436009 2.129190 1.085916 10 H 2.124066 3.432853 3.919852 3.395458 2.182007 11 O 4.253050 3.137388 2.854068 3.847722 4.778735 12 C 2.449817 1.386463 2.500627 3.784494 4.244323 13 H 3.428998 2.161634 2.797689 4.218923 4.929186 14 H 2.656534 2.137452 3.475146 4.633584 4.852231 15 C 3.745014 2.471620 1.373491 2.438722 3.687752 16 H 4.201196 2.782914 2.171091 3.439549 4.609146 17 H 4.594733 3.448890 2.132503 2.653512 4.008138 18 O 5.224684 4.156424 4.608784 5.900921 6.649679 19 S 4.111333 3.148142 3.543200 4.683141 5.348919 6 7 8 9 10 6 C 0.000000 7 H 2.129597 0.000000 8 H 3.412260 4.986078 0.000000 9 H 2.185069 4.305834 2.461730 0.000000 10 H 1.086706 2.446769 4.301306 2.506493 0.000000 11 O 4.942092 4.859088 4.199059 5.671138 5.916093 12 C 3.703853 2.661605 4.662504 5.329609 4.572341 13 H 4.599119 3.708450 4.933421 6.005331 5.530290 14 H 4.018598 2.405033 5.588999 5.914789 4.696756 15 C 4.200836 4.630252 2.651618 4.565285 5.287108 16 H 4.912523 4.921557 3.712666 5.547276 5.988296 17 H 4.812565 5.552776 2.408636 4.700046 5.877259 18 O 6.347334 5.356185 6.465392 7.668109 7.210378 19 S 5.095644 4.383855 5.287479 6.328582 5.956573 11 12 13 14 15 11 O 0.000000 12 C 3.007995 0.000000 13 H 2.935283 1.081826 0.000000 14 H 3.811985 1.085746 1.836380 0.000000 15 C 2.329216 2.914560 2.709350 3.997534 0.000000 16 H 2.341986 2.699288 2.111859 3.746997 1.078436 17 H 2.759352 3.986510 3.751169 5.065249 1.085362 18 O 2.559830 3.114269 2.751562 3.350164 4.160502 19 S 1.512024 2.499928 2.563124 2.923932 3.351975 16 17 18 19 16 H 0.000000 17 H 1.830866 0.000000 18 O 3.535445 4.871002 0.000000 19 S 3.101527 4.065486 1.489241 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 -1.658891 -1.535136 0.065603 2 6 0 -0.682122 -0.624504 0.604320 3 6 0 -0.985428 0.808809 0.520773 4 6 0 -2.224598 1.216096 -0.094464 5 6 0 -3.132721 0.303895 -0.545236 6 6 0 -2.838537 -1.094602 -0.464235 7 1 0 -1.445566 -2.599636 0.109952 8 1 0 -2.427407 2.280474 -0.175523 9 1 0 -4.070380 0.634230 -0.982143 10 1 0 -3.561650 -1.815723 -0.835748 11 8 0 1.573140 1.119753 -0.705094 12 6 0 0.543580 -1.099006 1.045662 13 1 0 1.178203 -0.516186 1.699820 14 1 0 0.733393 -2.167944 1.031888 15 6 0 -0.041048 1.749704 0.851442 16 1 0 0.820092 1.552352 1.469918 17 1 0 -0.201012 2.790630 0.588962 18 8 0 3.442799 -0.410645 0.140475 19 16 0 2.185337 -0.261412 -0.643335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0497621 0.6203314 0.5430086 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 673.1793058131 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= 4.69D-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= 0.999769 0.020272 -0.001732 -0.006950 Ang= 2.46 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) = -858.196849335 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0067 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 -0.000389959 0.000425059 0.000132547 2 6 -0.003743685 0.000972861 -0.000301894 3 6 0.003944596 -0.002809176 -0.002154952 4 6 -0.001992613 -0.000964766 -0.000419290 5 6 0.001316905 0.002156491 0.000142162 6 6 0.000999030 -0.001285068 0.000634148 7 1 0.000330434 -0.000051191 0.000206489 8 1 0.000193290 0.000239528 0.000316340 9 1 -0.000137895 -0.000458705 -0.000047328 10 1 -0.000339461 0.000399232 -0.000188555 11 8 0.006019503 -0.008044108 -0.004679412 12 6 0.000790360 -0.002240452 -0.002570644 13 1 0.001291378 -0.000178833 0.000911482 14 1 0.000351763 -0.000101336 0.001697157 15 6 -0.002568952 0.003500503 0.002017909 16 1 0.000750419 -0.000713387 0.000832741 17 1 -0.000387801 0.000675371 0.001438519 18 8 -0.008938337 0.001669919 -0.003848784 19 16 0.002511024 0.006808059 0.005881366 ------------------------------------------------------------------- Cartesian Forces: Max 0.008938337 RMS 0.002687419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010223966 RMS 0.002075683 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= -1.32D-03 DEPred=-1.15D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 3.5676D-01 7.0081D-01 Trust test= 1.15D+00 RLast= 2.34D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01005 0.01520 0.01653 0.01804 0.01853 Eigenvalues --- 0.02015 0.02031 0.02066 0.02206 0.02386 Eigenvalues --- 0.02597 0.02745 0.02931 0.03466 0.05521 Eigenvalues --- 0.06641 0.11148 0.15673 0.15880 0.15994 Eigenvalues --- 0.15997 0.16000 0.16002 0.16027 0.19566 Eigenvalues --- 0.21644 0.21989 0.22578 0.24243 0.25817 Eigenvalues --- 0.31182 0.32709 0.34461 0.34742 0.34813 Eigenvalues --- 0.34901 0.35085 0.35303 0.35539 0.35642 Eigenvalues --- 0.36050 0.36410 0.36868 0.40762 0.44129 Eigenvalues --- 0.51559 0.51799 0.53867 0.61368 0.98856 Eigenvalues --- 1.11234 RFO step: Lambda=-1.73194414D-03 EMin= 1.00498960D-02 Quartic linear search produced a step of 0.25199. Iteration 1 RMS(Cart)= 0.03878077 RMS(Int)= 0.00237841 Iteration 2 RMS(Cart)= 0.00470713 RMS(Int)= 0.00030065 Iteration 3 RMS(Cart)= 0.00003191 RMS(Int)= 0.00030017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72117 -0.00063 0.00017 -0.00281 -0.00264 2.71853 R2 2.58165 -0.00088 0.00040 0.00066 0.00104 2.58269 R3 2.05332 0.00013 0.00021 0.00083 0.00105 2.05436 R4 2.77305 0.00146 -0.00162 0.00796 0.00637 2.77942 R5 2.62004 0.00301 -0.00082 0.00523 0.00441 2.62445 R6 2.72536 0.00066 0.00072 0.00275 0.00349 2.72885 R7 2.59552 0.00127 -0.00126 -0.00013 -0.00139 2.59413 R8 2.57724 -0.00166 0.00017 -0.00153 -0.00137 2.57587 R9 2.05329 0.00017 0.00019 0.00075 0.00095 2.05424 R10 2.70495 0.00044 -0.00014 -0.00215 -0.00232 2.70263 R11 2.05208 0.00000 0.00012 0.00023 0.00035 2.05243 R12 2.05358 0.00002 0.00026 0.00066 0.00092 2.05449 R13 4.40158 0.00068 0.02464 0.12396 0.14827 4.54985 R14 4.42571 0.00127 0.01865 0.10658 0.12566 4.55137 R15 2.85731 -0.01022 0.00006 -0.00555 -0.00549 2.85182 R16 2.04436 0.00120 -0.00007 0.00040 0.00033 2.04468 R17 2.05176 0.00018 -0.00065 -0.00130 -0.00195 2.04982 R18 2.03795 -0.00010 0.00034 0.00131 0.00147 2.03942 R19 2.05104 0.00032 0.00004 0.00100 0.00104 2.05208 R20 2.81426 -0.00973 0.00112 0.00181 0.00293 2.81719 A1 2.12573 0.00018 0.00007 0.00289 0.00295 2.12868 A2 2.06134 -0.00046 0.00066 0.00066 0.00133 2.06267 A3 2.09586 0.00029 -0.00073 -0.00351 -0.00423 2.09163 A4 2.04450 0.00011 0.00007 -0.00096 -0.00089 2.04361 A5 2.09709 -0.00230 0.00294 -0.00813 -0.00525 2.09184 A6 2.13546 0.00220 -0.00368 0.01031 0.00658 2.14204 A7 2.06886 -0.00088 0.00027 -0.00389 -0.00387 2.06498 A8 2.10981 0.00355 -0.00402 0.01813 0.01380 2.12361 A9 2.09442 -0.00257 0.00380 -0.00818 -0.00475 2.08968 A10 2.12262 0.00039 0.00000 0.00327 0.00328 2.12590 A11 2.05878 -0.00056 0.00023 -0.00163 -0.00143 2.05735 A12 2.10164 0.00016 -0.00016 -0.00157 -0.00176 2.09988 A13 2.09201 0.00023 -0.00020 -0.00001 -0.00024 2.09177 A14 2.09957 0.00038 -0.00029 -0.00058 -0.00087 2.09871 A15 2.09144 -0.00060 0.00046 0.00072 0.00119 2.09263 A16 2.11118 -0.00001 -0.00011 -0.00053 -0.00069 2.11048 A17 2.08654 0.00057 -0.00039 -0.00041 -0.00079 2.08576 A18 2.08544 -0.00057 0.00050 0.00098 0.00150 2.08694 A19 2.09480 -0.00673 -0.00562 -0.05569 -0.06182 2.03298 A20 1.83484 -0.00556 -0.01180 -0.06881 -0.08012 1.75471 A21 2.12552 0.00071 -0.00177 -0.00758 -0.01026 2.11526 A22 2.07997 0.00052 -0.00044 -0.00914 -0.01050 2.06947 A23 2.02140 -0.00147 0.00080 -0.00656 -0.00676 2.01464 A24 1.70151 -0.00323 -0.01151 -0.04867 -0.05960 1.64191 A25 2.16729 -0.00026 0.00168 0.00643 0.00750 2.17479 A26 2.09143 0.00106 0.00082 0.00124 0.00229 2.09372 A27 1.77206 0.00251 0.00661 0.03729 0.04385 1.81592 A28 2.01738 -0.00075 -0.00142 -0.00534 -0.00688 2.01050 A29 2.04306 -0.00305 0.00365 0.01323 0.01688 2.05994 D1 -0.03502 0.00030 -0.00486 -0.00099 -0.00591 -0.04094 D2 -3.06054 0.00008 0.00258 -0.01321 -0.01064 -3.07118 D3 3.13075 0.00014 -0.00504 -0.00291 -0.00799 3.12276 D4 0.10523 -0.00008 0.00241 -0.01514 -0.01272 0.09251 D5 0.03659 -0.00017 0.00030 -0.00701 -0.00668 0.02991 D6 -3.11209 -0.00015 0.00039 -0.00192 -0.00150 -3.11359 D7 -3.12965 -0.00002 0.00050 -0.00499 -0.00450 -3.13414 D8 0.00485 0.00001 0.00059 0.00011 0.00069 0.00554 D9 -0.00566 -0.00008 0.00701 0.01445 0.02141 0.01575 D10 -2.99501 -0.00057 0.00630 -0.03017 -0.02407 -3.01908 D11 3.01711 -0.00018 -0.00025 0.02562 0.02542 3.04253 D12 0.02775 -0.00067 -0.00096 -0.01900 -0.02006 0.00770 D13 -2.83280 0.00002 0.00432 0.02816 0.03232 -2.80048 D14 -0.06020 -0.00105 -0.00010 -0.04668 -0.04658 -0.10678 D15 0.43110 -0.00005 0.01195 0.01614 0.02788 0.45898 D16 -3.07948 -0.00112 0.00753 -0.05870 -0.05102 -3.13050 D17 0.04668 -0.00025 -0.00491 -0.02090 -0.02575 0.02093 D18 -3.11332 -0.00036 -0.00156 -0.01686 -0.01832 -3.13164 D19 3.03741 0.00078 -0.00492 0.02567 0.02049 3.05790 D20 -0.12259 0.00068 -0.00157 0.02971 0.02792 -0.09467 D21 1.03245 -0.00062 -0.00132 0.03127 0.02965 1.06210 D22 -0.35889 0.00111 0.00825 0.06637 0.07501 -0.28388 D23 2.91614 0.00065 -0.00056 0.04492 0.04447 2.96062 D24 -1.95469 -0.00128 -0.00173 -0.01441 -0.01657 -1.97125 D25 2.93716 0.00046 0.00784 0.02069 0.02879 2.96594 D26 -0.07100 0.00000 -0.00097 -0.00076 -0.00174 -0.07274 D27 -0.04704 0.00037 0.00030 0.01312 0.01336 -0.03368 D28 3.11423 0.00006 0.00228 0.00527 0.00756 3.12179 D29 3.11340 0.00049 -0.00314 0.00898 0.00576 3.11916 D30 -0.00851 0.00017 -0.00115 0.00114 -0.00005 -0.00856 D31 0.00518 -0.00017 0.00215 0.00107 0.00324 0.00843 D32 -3.12932 -0.00020 0.00206 -0.00402 -0.00193 -3.13125 D33 3.12719 0.00015 0.00017 0.00886 0.00901 3.13620 D34 -0.00732 0.00012 0.00008 0.00377 0.00383 -0.00348 D35 -1.08246 0.00108 -0.02560 -0.08727 -0.11365 -1.19611 D36 3.06084 0.00028 -0.02475 -0.08340 -0.10780 2.95304 D37 -1.61352 0.00181 0.01406 0.07281 0.08595 -1.52757 D38 -1.19251 0.00136 0.00527 0.03625 0.04243 -1.15008 Item Value Threshold Converged? Maximum Force 0.010224 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.207321 0.001800 NO RMS Displacement 0.039644 0.001200 NO Predicted change in Energy=-1.061000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588106 -1.540716 0.098113 2 6 0 -0.606565 -0.621492 0.609123 3 6 0 -0.909070 0.813318 0.494774 4 6 0 -2.166731 1.203014 -0.098263 5 6 0 -3.075732 0.281444 -0.525404 6 6 0 -2.774834 -1.113321 -0.428077 7 1 0 -1.374676 -2.605036 0.157330 8 1 0 -2.378902 2.265390 -0.187882 9 1 0 -4.021880 0.602758 -0.951049 10 1 0 -3.499106 -1.844245 -0.779027 11 8 0 1.604696 1.047622 -0.838327 12 6 0 0.618995 -1.097148 1.056911 13 1 0 1.240967 -0.508404 1.718165 14 1 0 0.773033 -2.169798 1.104884 15 6 0 0.016837 1.773315 0.819676 16 1 0 0.907786 1.593528 1.401559 17 1 0 -0.169375 2.813319 0.568818 18 8 0 3.494071 -0.338748 0.221080 19 16 0 2.254430 -0.294477 -0.605839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438584 0.000000 3 C 2.481916 1.470805 0.000000 4 C 2.810948 2.502666 1.444045 0.000000 5 C 2.433531 2.863430 2.453177 1.363093 0.000000 6 C 1.366699 2.453379 2.836312 2.417431 1.430168 7 H 1.087123 2.174525 3.466382 3.897939 3.419281 8 H 3.897897 3.480013 2.175991 1.087056 2.129680 9 H 3.408589 3.949342 3.438652 2.128175 1.086100 10 H 2.124483 3.433493 3.923455 3.394768 2.182229 11 O 4.215495 3.125817 2.855008 3.846492 4.753036 12 C 2.446904 1.388798 2.510152 3.792815 4.249146 13 H 3.419633 2.157808 2.804691 4.223833 4.928625 14 H 2.642784 2.132210 3.478605 4.633103 4.845556 15 C 3.752239 2.483559 1.372756 2.436355 3.687668 16 H 4.213304 2.797772 2.175305 3.443054 4.615535 17 H 4.603474 3.462757 2.133690 2.650945 4.006822 18 O 5.223827 4.128648 4.559585 5.875686 6.641098 19 S 4.100456 3.125438 3.527929 4.695399 5.361788 6 7 8 9 10 6 C 0.000000 7 H 2.127994 0.000000 8 H 3.410300 4.984847 0.000000 9 H 2.184845 4.304199 2.458892 0.000000 10 H 1.087192 2.443107 4.300396 2.508128 0.000000 11 O 4.900843 4.817666 4.216051 5.645260 5.866447 12 C 3.704528 2.656633 4.673710 5.334726 4.570293 13 H 4.593358 3.697792 4.942712 6.004743 5.521660 14 H 4.006679 2.387456 5.592570 5.908055 4.680414 15 C 4.205114 4.641657 2.645161 4.562555 5.291922 16 H 4.923036 4.938186 3.712148 5.551396 5.999494 17 H 4.816712 5.566026 2.398923 4.694504 5.881895 18 O 6.349845 5.370738 6.437437 7.664844 7.222967 19 S 5.098588 4.369385 5.309931 6.349509 5.961119 11 12 13 14 15 11 O 0.000000 12 C 3.027139 0.000000 13 H 3.014824 1.082001 0.000000 14 H 3.849614 1.084715 1.831750 0.000000 15 C 2.407675 2.942522 2.740806 4.025087 0.000000 16 H 2.408481 2.727988 2.151596 3.777406 1.079214 17 H 2.871422 4.018894 3.787334 5.099701 1.085915 18 O 2.571790 3.088664 2.710447 3.396749 4.112212 19 S 1.509117 2.466508 2.544379 2.939037 3.363730 16 17 18 19 16 H 0.000000 17 H 1.828011 0.000000 18 O 3.437454 4.845336 0.000000 19 S 3.067190 4.112547 1.490793 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 -1.652741 -1.531401 0.052176 2 6 0 -0.668271 -0.628830 0.586695 3 6 0 -0.968058 0.809225 0.513249 4 6 0 -2.226122 1.217908 -0.065990 5 6 0 -3.137886 0.310494 -0.516891 6 6 0 -2.839659 -1.087049 -0.459335 7 1 0 -1.441380 -2.597388 0.081084 8 1 0 -2.436291 2.282801 -0.125346 9 1 0 -4.084238 0.645506 -0.931375 10 1 0 -3.566147 -1.806397 -0.829118 11 8 0 1.543458 1.075791 -0.818029 12 6 0 0.557220 -1.119302 1.018400 13 1 0 1.181749 -0.550574 1.694593 14 1 0 0.709149 -2.193181 1.035961 15 6 0 -0.039518 1.757882 0.862994 16 1 0 0.852245 1.560070 1.437737 17 1 0 -0.224103 2.804880 0.641782 18 8 0 3.432137 -0.343511 0.198130 19 16 0 2.190904 -0.273595 -0.624620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0524121 0.6210601 0.5447687 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 673.2043059523 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= 4.64D-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= 0.999998 0.001823 -0.000835 -0.000720 Ang= 0.24 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) = -858.197913557 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0068 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 -0.000992855 -0.000229599 -0.000693055 2 6 -0.002750281 0.002034899 -0.001393283 3 6 0.002426202 -0.003215657 0.000964938 4 6 -0.001366797 -0.000050711 -0.001075482 5 6 0.000953813 0.002787017 0.000312955 6 6 0.001254159 -0.002238912 0.000775629 7 1 0.000533293 0.000350783 0.000356351 8 1 0.000399811 -0.000073015 0.000268825 9 1 -0.000027367 -0.000535229 -0.000027723 10 1 -0.000158489 0.000678879 -0.000061125 11 8 0.007102465 -0.007755159 0.001238358 12 6 -0.002304019 0.001291657 0.001257122 13 1 0.001565539 0.000116073 0.000910827 14 1 0.002043816 -0.000793626 -0.000387927 15 6 -0.001730537 0.002320010 -0.000365749 16 1 0.000661138 -0.001662495 0.000540156 17 1 -0.000739956 0.000144145 0.000913704 18 8 -0.010597585 0.003476665 -0.004605359 19 16 0.003727652 0.003354276 0.001070838 ------------------------------------------------------------------- Cartesian Forces: Max 0.010597585 RMS 0.002537776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011470029 RMS 0.002166746 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.06D-03 DEPred=-1.06D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 6.0000D-01 9.9339D-01 Trust test= 1.00D+00 RLast= 3.31D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.01519 0.01644 0.01811 0.01852 Eigenvalues --- 0.02017 0.02026 0.02065 0.02205 0.02384 Eigenvalues --- 0.02620 0.02742 0.03329 0.03439 0.05558 Eigenvalues --- 0.06643 0.11118 0.15622 0.15809 0.15997 Eigenvalues --- 0.15997 0.15999 0.16002 0.16195 0.19458 Eigenvalues --- 0.21768 0.21994 0.22671 0.23970 0.25388 Eigenvalues --- 0.30625 0.33871 0.34667 0.34751 0.34865 Eigenvalues --- 0.34936 0.35089 0.35340 0.35536 0.35621 Eigenvalues --- 0.36059 0.36874 0.39109 0.43797 0.45744 Eigenvalues --- 0.51595 0.52118 0.53843 0.61191 0.96883 Eigenvalues --- 1.06531 RFO step: Lambda=-1.12410746D-03 EMin= 7.61962765D-03 Quartic linear search produced a step of 0.16375. Iteration 1 RMS(Cart)= 0.03639301 RMS(Int)= 0.00177567 Iteration 2 RMS(Cart)= 0.00304789 RMS(Int)= 0.00014393 Iteration 3 RMS(Cart)= 0.00001283 RMS(Int)= 0.00014382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71853 -0.00053 -0.00043 -0.00205 -0.00249 2.71604 R2 2.58269 -0.00075 0.00017 -0.00091 -0.00074 2.58195 R3 2.05436 -0.00022 0.00017 -0.00017 0.00000 2.05437 R4 2.77942 -0.00319 0.00104 -0.00730 -0.00626 2.77316 R5 2.62445 0.00152 0.00072 0.00365 0.00438 2.62882 R6 2.72885 -0.00007 0.00057 0.00171 0.00228 2.73113 R7 2.59413 -0.00144 -0.00023 -0.00369 -0.00392 2.59021 R8 2.57587 -0.00127 -0.00022 -0.00260 -0.00282 2.57305 R9 2.05424 -0.00017 0.00016 -0.00004 0.00011 2.05435 R10 2.70263 0.00190 -0.00038 0.00424 0.00386 2.70649 R11 2.05243 -0.00012 0.00006 -0.00015 -0.00009 2.05234 R12 2.05449 -0.00033 0.00015 -0.00045 -0.00030 2.05419 R13 4.54985 0.00124 0.02428 0.08630 0.11055 4.66040 R14 4.55137 0.00110 0.02058 0.06626 0.08684 4.63821 R15 2.85182 -0.00958 -0.00090 -0.01251 -0.01341 2.83841 R16 2.04468 0.00152 0.00005 0.00360 0.00366 2.04834 R17 2.04982 0.00106 -0.00032 0.00211 0.00179 2.05160 R18 2.03942 0.00038 0.00024 0.00270 0.00299 2.04241 R19 2.05208 0.00005 0.00017 0.00029 0.00046 2.05254 R20 2.81719 -0.01147 0.00048 -0.00952 -0.00904 2.80815 A1 2.12868 -0.00094 0.00048 -0.00307 -0.00261 2.12606 A2 2.06267 -0.00024 0.00022 -0.00163 -0.00141 2.06126 A3 2.09163 0.00118 -0.00069 0.00457 0.00388 2.09551 A4 2.04361 0.00085 -0.00015 0.00353 0.00336 2.04697 A5 2.09184 0.00198 -0.00086 0.00695 0.00609 2.09793 A6 2.14204 -0.00283 0.00108 -0.01100 -0.00991 2.13213 A7 2.06498 0.00103 -0.00063 0.00131 0.00058 2.06556 A8 2.12361 -0.00216 0.00226 -0.00250 -0.00030 2.12331 A9 2.08968 0.00111 -0.00078 0.00164 0.00080 2.09048 A10 2.12590 -0.00104 0.00054 -0.00287 -0.00236 2.12354 A11 2.05735 0.00006 -0.00023 -0.00129 -0.00152 2.05583 A12 2.09988 0.00099 -0.00029 0.00421 0.00392 2.10381 A13 2.09177 0.00009 -0.00004 0.00097 0.00091 2.09268 A14 2.09871 0.00049 -0.00014 0.00249 0.00236 2.10106 A15 2.09263 -0.00058 0.00019 -0.00346 -0.00326 2.08937 A16 2.11048 0.00000 -0.00011 -0.00005 -0.00018 2.11031 A17 2.08576 0.00063 -0.00013 0.00353 0.00341 2.08916 A18 2.08694 -0.00063 0.00025 -0.00348 -0.00323 2.08371 A19 2.03298 -0.00127 -0.01012 -0.02664 -0.03742 1.99556 A20 1.75471 -0.00116 -0.01312 -0.04673 -0.05917 1.69554 A21 2.11526 0.00054 -0.00168 0.00465 0.00278 2.11803 A22 2.06947 0.00188 -0.00172 0.01352 0.01160 2.08107 A23 2.01464 -0.00164 -0.00111 -0.00700 -0.00832 2.00632 A24 1.64191 -0.00152 -0.00976 -0.03353 -0.04314 1.59877 A25 2.17479 -0.00243 0.00123 -0.00828 -0.00741 2.16738 A26 2.09372 0.00151 0.00038 0.00731 0.00789 2.10162 A27 1.81592 0.00104 0.00718 0.02890 0.03610 1.85202 A28 2.01050 0.00094 -0.00113 0.00216 0.00097 2.01146 A29 2.05994 -0.00949 0.00276 -0.01973 -0.01696 2.04298 D1 -0.04094 -0.00021 -0.00097 -0.01184 -0.01281 -0.05375 D2 -3.07118 -0.00007 -0.00174 -0.00598 -0.00770 -3.07888 D3 3.12276 -0.00006 -0.00131 -0.00520 -0.00653 3.11623 D4 0.09251 0.00008 -0.00208 0.00066 -0.00141 0.09110 D5 0.02991 0.00011 -0.00109 0.00295 0.00185 0.03176 D6 -3.11359 0.00009 -0.00025 0.00360 0.00335 -3.11025 D7 -3.13414 -0.00006 -0.00074 -0.00387 -0.00462 -3.13876 D8 0.00554 -0.00008 0.00011 -0.00323 -0.00312 0.00241 D9 0.01575 0.00020 0.00351 0.01624 0.01976 0.03551 D10 -3.01908 0.00025 -0.00394 0.01117 0.00721 -3.01188 D11 3.04253 0.00039 0.00416 0.01147 0.01566 3.05820 D12 0.00770 0.00044 -0.00328 0.00640 0.00311 0.01081 D13 -2.80048 -0.00026 0.00529 0.00047 0.00573 -2.79475 D14 -0.10678 0.00131 -0.00763 0.02698 0.01940 -0.08738 D15 0.45898 -0.00038 0.00457 0.00562 0.01015 0.46913 D16 -3.13050 0.00120 -0.00835 0.03214 0.02382 -3.10668 D17 0.02093 -0.00008 -0.00422 -0.01264 -0.01683 0.00410 D18 -3.13164 0.00000 -0.00300 -0.00722 -0.01020 3.14134 D19 3.05790 -0.00033 0.00336 -0.00793 -0.00459 3.05331 D20 -0.09467 -0.00025 0.00457 -0.00250 0.00203 -0.09264 D21 1.06210 0.00002 0.00485 0.00958 0.01443 1.07654 D22 -0.28388 0.00092 0.01228 0.03941 0.05170 -0.23218 D23 2.96062 0.00069 0.00728 0.02460 0.03190 2.99252 D24 -1.97125 0.00007 -0.00271 0.00446 0.00172 -1.96953 D25 2.96594 0.00098 0.00471 0.03429 0.03899 3.00494 D26 -0.07274 0.00074 -0.00029 0.01947 0.01919 -0.05355 D27 -0.03368 0.00000 0.00219 0.00368 0.00586 -0.02781 D28 3.12179 0.00002 0.00124 0.00381 0.00504 3.12683 D29 3.11916 -0.00007 0.00094 -0.00184 -0.00090 3.11826 D30 -0.00856 -0.00004 -0.00001 -0.00171 -0.00173 -0.01029 D31 0.00843 0.00000 0.00053 0.00146 0.00197 0.01040 D32 -3.13125 0.00002 -0.00032 0.00080 0.00047 -3.13078 D33 3.13620 -0.00002 0.00148 0.00137 0.00283 3.13903 D34 -0.00348 0.00000 0.00063 0.00072 0.00134 -0.00215 D35 -1.19611 0.00215 -0.01861 -0.08028 -0.09944 -1.29555 D36 2.95304 0.00083 -0.01765 -0.08359 -0.10098 2.85205 D37 -1.52757 0.00209 0.01407 0.05933 0.07312 -1.45445 D38 -1.15008 0.00198 0.00695 0.02857 0.03581 -1.11427 Item Value Threshold Converged? Maximum Force 0.011470 0.000450 NO RMS Force 0.002167 0.000300 NO Maximum Displacement 0.170090 0.001800 NO RMS Displacement 0.036850 0.001200 NO Predicted change in Energy=-6.029585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586048 -1.538963 0.088101 2 6 0 -0.610774 -0.621238 0.609986 3 6 0 -0.906321 0.811596 0.495201 4 6 0 -2.167614 1.207486 -0.088890 5 6 0 -3.073971 0.288866 -0.523189 6 6 0 -2.771640 -1.108419 -0.437066 7 1 0 -1.369716 -2.602857 0.144421 8 1 0 -2.377301 2.271155 -0.169281 9 1 0 -4.021381 0.609539 -0.946378 10 1 0 -3.497098 -1.834246 -0.795572 11 8 0 1.567993 0.962873 -0.920700 12 6 0 0.616172 -1.089853 1.068465 13 1 0 1.229038 -0.501177 1.741347 14 1 0 0.795549 -2.160019 1.103504 15 6 0 0.020965 1.765975 0.823936 16 1 0 0.930801 1.565361 1.371730 17 1 0 -0.165416 2.812933 0.602837 18 8 0 3.475432 -0.248740 0.257568 19 16 0 2.257167 -0.329947 -0.589457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437269 0.000000 3 C 2.480501 1.467494 0.000000 4 C 2.812922 2.501282 1.445252 0.000000 5 C 2.434861 2.860020 2.451340 1.361602 0.000000 6 C 1.366308 2.450103 2.834607 2.418572 1.432210 7 H 1.087125 2.172454 3.463563 3.899973 3.422316 8 H 3.899913 3.477616 2.176151 1.087117 2.130743 9 H 3.408380 3.945798 3.438397 2.128210 1.086051 10 H 2.126073 3.431887 3.921569 3.393974 2.181934 11 O 4.150282 3.098296 2.854802 3.834907 4.707455 12 C 2.452057 1.391114 2.502424 3.790343 4.248691 13 H 3.425629 2.163169 2.799288 4.219780 4.926274 14 H 2.662472 2.142230 3.478059 4.641361 4.859666 15 C 3.747874 2.478640 1.370681 2.436194 3.684457 16 H 4.197506 2.781712 2.170595 3.444076 4.610678 17 H 4.606750 3.462936 2.136791 2.657959 4.012298 18 O 5.226086 4.118256 4.514481 5.838202 6.617649 19 S 4.085475 3.122275 3.533732 4.710940 5.367341 6 7 8 9 10 6 C 0.000000 7 H 2.129992 0.000000 8 H 3.413023 4.986945 0.000000 9 H 2.184635 4.305886 2.463299 0.000000 10 H 1.087033 2.449511 4.301221 2.503937 0.000000 11 O 4.832864 4.741207 4.223930 5.600590 5.787459 12 C 3.707322 2.662102 4.667898 5.334268 4.576870 13 H 4.595613 3.704154 4.933762 6.002038 5.527151 14 H 4.025427 2.409215 5.596630 5.922439 4.705257 15 C 4.201299 4.634914 2.644498 4.562008 5.287832 16 H 4.912119 4.916574 3.717041 5.550795 5.988390 17 H 4.821909 5.566980 2.404605 4.703560 5.886589 18 O 6.344090 5.387961 6.386436 7.641226 7.227663 19 S 5.090987 4.342692 5.331095 6.358474 5.951216 11 12 13 14 15 11 O 0.000000 12 C 3.012710 0.000000 13 H 3.056931 1.083936 0.000000 14 H 3.800858 1.085661 1.829348 0.000000 15 C 2.466176 2.927426 2.727831 4.011430 0.000000 16 H 2.454433 2.690934 2.120411 3.737472 1.080798 17 H 2.957802 4.007422 3.771476 5.089634 1.086160 18 O 2.548459 3.088753 2.703998 3.398583 4.038959 19 S 1.502020 2.453371 2.553236 2.889915 3.375080 16 17 18 19 16 H 0.000000 17 H 1.830115 0.000000 18 O 3.317750 4.769573 0.000000 19 S 3.032770 4.143448 1.486007 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 -1.644755 -1.526749 0.057901 2 6 0 -0.666454 -0.620641 0.594218 3 6 0 -0.961569 0.814441 0.510638 4 6 0 -2.225293 1.223121 -0.059216 5 6 0 -3.134271 0.314256 -0.508306 6 6 0 -2.832483 -1.084692 -0.452674 7 1 0 -1.428879 -2.591709 0.091072 8 1 0 -2.434636 2.288352 -0.116489 9 1 0 -4.083420 0.644208 -0.920320 10 1 0 -3.560084 -1.802487 -0.822819 11 8 0 1.506249 0.993718 -0.913311 12 6 0 0.562291 -1.099397 1.037134 13 1 0 1.178669 -0.525199 1.719256 14 1 0 0.741111 -2.170163 1.049071 15 6 0 -0.032126 1.761242 0.854834 16 1 0 0.880107 1.548752 1.394095 17 1 0 -0.218828 2.812679 0.656429 18 8 0 3.418322 -0.243241 0.230611 19 16 0 2.196084 -0.306108 -0.612242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0618157 0.6220602 0.5492066 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 674.2698478758 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= 4.63D-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= 0.999959 0.009023 -0.000734 -0.000778 Ang= 1.04 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) = -858.198588682 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0067 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 -0.001008383 -0.000798939 -0.000465885 2 6 0.002113979 -0.000055129 -0.001020130 3 6 0.000568873 -0.000670351 0.001869823 4 6 -0.000791925 0.000344951 -0.000730209 5 6 0.000390007 0.001572780 0.000184730 6 6 0.000991606 -0.001274292 0.000542327 7 1 0.000267382 0.000317547 0.000162500 8 1 0.000162841 -0.000215448 0.000157252 9 1 -0.000002150 -0.000330847 -0.000062262 10 1 -0.000018338 0.000396344 -0.000004213 11 8 0.004975940 -0.003745792 0.000327412 12 6 -0.002047545 -0.000482427 0.001555615 13 1 0.000488787 -0.000221060 -0.000209330 14 1 0.000052939 -0.000477336 0.000413867 15 6 -0.000333165 0.002249709 -0.000564779 16 1 -0.000047470 -0.000776590 -0.000093107 17 1 -0.000906902 -0.000256183 0.000411127 18 8 -0.006207119 0.000497705 -0.002334501 19 16 0.001350642 0.003925359 -0.000140236 ------------------------------------------------------------------- Cartesian Forces: Max 0.006207119 RMS 0.001534281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006580917 RMS 0.001365105 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -6.75D-04 DEPred=-6.03D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.0091D+00 7.5990D-01 Trust test= 1.12D+00 RLast= 2.53D-01 DXMaxT set to 7.60D-01 ITU= 1 1 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.01516 0.01650 0.01802 0.01847 Eigenvalues --- 0.02019 0.02025 0.02068 0.02202 0.02386 Eigenvalues --- 0.02675 0.03001 0.03307 0.03477 0.05622 Eigenvalues --- 0.06891 0.11052 0.15532 0.15789 0.15984 Eigenvalues --- 0.15999 0.16000 0.16028 0.16158 0.19700 Eigenvalues --- 0.21814 0.21994 0.22659 0.24419 0.27652 Eigenvalues --- 0.30259 0.33923 0.34720 0.34780 0.34889 Eigenvalues --- 0.35078 0.35330 0.35471 0.35550 0.35749 Eigenvalues --- 0.35912 0.36946 0.38816 0.44732 0.46233 Eigenvalues --- 0.51609 0.52437 0.53545 0.62050 0.85571 Eigenvalues --- 1.01258 RFO step: Lambda=-7.47289959D-04 EMin= 5.52921772D-03 Quartic linear search produced a step of 0.22750. Iteration 1 RMS(Cart)= 0.03029008 RMS(Int)= 0.00083336 Iteration 2 RMS(Cart)= 0.00147010 RMS(Int)= 0.00009949 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00009949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71604 0.00029 -0.00057 0.00106 0.00050 2.71654 R2 2.58195 -0.00080 -0.00017 -0.00167 -0.00184 2.58011 R3 2.05437 -0.00025 0.00000 -0.00030 -0.00030 2.05407 R4 2.77316 0.00189 -0.00142 0.00367 0.00225 2.77541 R5 2.62882 -0.00035 0.00100 -0.00357 -0.00258 2.62625 R6 2.73113 0.00027 0.00052 0.00404 0.00456 2.73569 R7 2.59021 -0.00005 -0.00089 -0.00147 -0.00237 2.58785 R8 2.57305 -0.00077 -0.00064 -0.00202 -0.00267 2.57038 R9 2.05435 -0.00025 0.00003 -0.00036 -0.00034 2.05402 R10 2.70649 0.00089 0.00088 0.00226 0.00313 2.70961 R11 2.05234 -0.00007 -0.00002 0.00004 0.00002 2.05236 R12 2.05419 -0.00025 -0.00007 -0.00023 -0.00030 2.05390 R13 4.66040 0.00099 0.02515 0.11029 0.13547 4.79586 R14 4.63821 0.00063 0.01976 0.07571 0.09546 4.73366 R15 2.83841 -0.00658 -0.00305 -0.01099 -0.01404 2.82437 R16 2.04834 0.00003 0.00083 0.00000 0.00083 2.04917 R17 2.05160 0.00049 0.00041 0.00054 0.00094 2.05255 R18 2.04241 -0.00052 0.00068 0.00214 0.00280 2.04521 R19 2.05254 -0.00018 0.00011 -0.00058 -0.00047 2.05207 R20 2.80815 -0.00639 -0.00206 -0.00584 -0.00790 2.80024 A1 2.12606 -0.00003 -0.00059 -0.00009 -0.00069 2.12537 A2 2.06126 -0.00035 -0.00032 -0.00123 -0.00155 2.05971 A3 2.09551 0.00038 0.00088 0.00132 0.00220 2.09771 A4 2.04697 -0.00039 0.00076 0.00138 0.00213 2.04910 A5 2.09793 -0.00171 0.00139 -0.00487 -0.00352 2.09441 A6 2.13213 0.00220 -0.00225 0.00505 0.00276 2.13489 A7 2.06556 0.00006 0.00013 -0.00321 -0.00315 2.06242 A8 2.12331 0.00140 -0.00007 0.01211 0.01196 2.13527 A9 2.09048 -0.00144 0.00018 -0.00720 -0.00712 2.08336 A10 2.12354 -0.00019 -0.00054 0.00122 0.00068 2.12423 A11 2.05583 -0.00007 -0.00035 -0.00181 -0.00217 2.05366 A12 2.10381 0.00027 0.00089 0.00061 0.00149 2.10530 A13 2.09268 0.00020 0.00021 0.00060 0.00079 2.09347 A14 2.10106 0.00023 0.00054 0.00180 0.00235 2.10341 A15 2.08937 -0.00043 -0.00074 -0.00238 -0.00311 2.08626 A16 2.11031 0.00037 -0.00004 0.00012 0.00007 2.11038 A17 2.08916 0.00013 0.00078 0.00173 0.00251 2.09168 A18 2.08371 -0.00050 -0.00073 -0.00185 -0.00258 2.08113 A19 1.99556 -0.00156 -0.00851 -0.03822 -0.04697 1.94859 A20 1.69554 -0.00094 -0.01346 -0.03742 -0.05063 1.64491 A21 2.11803 0.00063 0.00063 0.00759 0.00806 2.12609 A22 2.08107 -0.00014 0.00264 0.00206 0.00454 2.08561 A23 2.00632 -0.00042 -0.00189 0.00048 -0.00158 2.00474 A24 1.59877 0.00149 -0.00982 -0.01471 -0.02448 1.57429 A25 2.16738 -0.00149 -0.00169 -0.00411 -0.00600 2.16138 A26 2.10162 0.00090 0.00180 -0.00141 0.00052 2.10214 A27 1.85202 -0.00127 0.00821 0.02430 0.03250 1.88452 A28 2.01146 0.00054 0.00022 0.00585 0.00607 2.01753 A29 2.04298 -0.00279 -0.00386 0.00433 0.00047 2.04344 D1 -0.05375 0.00005 -0.00291 -0.00122 -0.00416 -0.05791 D2 -3.07888 -0.00102 -0.00175 -0.01635 -0.01812 -3.09700 D3 3.11623 0.00025 -0.00149 -0.00094 -0.00244 3.11379 D4 0.09110 -0.00083 -0.00032 -0.01607 -0.01640 0.07470 D5 0.03176 -0.00020 0.00042 -0.00291 -0.00248 0.02928 D6 -3.11025 0.00001 0.00076 -0.00052 0.00025 -3.11000 D7 -3.13876 -0.00041 -0.00105 -0.00324 -0.00430 3.14012 D8 0.00241 -0.00020 -0.00071 -0.00085 -0.00157 0.00084 D9 0.03551 0.00023 0.00449 0.00777 0.01225 0.04776 D10 -3.01188 0.00008 0.00164 -0.01278 -0.01124 -3.02312 D11 3.05820 0.00104 0.00356 0.02250 0.02610 3.08430 D12 0.01081 0.00089 0.00071 0.00196 0.00261 0.01342 D13 -2.79475 0.00014 0.00130 -0.02576 -0.02448 -2.81923 D14 -0.08738 0.00020 0.00441 0.00118 0.00562 -0.08176 D15 0.46913 -0.00080 0.00231 -0.04135 -0.03907 0.43007 D16 -3.10668 -0.00074 0.00542 -0.01441 -0.00897 -3.11565 D17 0.00410 -0.00036 -0.00383 -0.01083 -0.01461 -0.01051 D18 3.14134 -0.00020 -0.00232 -0.00693 -0.00920 3.13214 D19 3.05331 -0.00006 -0.00104 0.01039 0.00922 3.06253 D20 -0.09264 0.00010 0.00046 0.01429 0.01463 -0.07800 D21 1.07654 0.00185 0.00328 0.02715 0.03046 1.10700 D22 -0.23218 0.00068 0.01176 0.05164 0.06339 -0.16879 D23 2.99252 0.00150 0.00726 0.04626 0.05356 3.04608 D24 -1.96953 0.00162 0.00039 0.00609 0.00647 -1.96306 D25 3.00494 0.00045 0.00887 0.03058 0.03940 3.04433 D26 -0.05355 0.00127 0.00437 0.02520 0.02957 -0.02399 D27 -0.02781 0.00021 0.00133 0.00690 0.00822 -0.01959 D28 3.12683 0.00016 0.00115 0.00501 0.00615 3.13298 D29 3.11826 0.00004 -0.00021 0.00290 0.00266 3.12092 D30 -0.01029 0.00000 -0.00039 0.00101 0.00059 -0.00970 D31 0.01040 0.00009 0.00045 0.00011 0.00056 0.01096 D32 -3.13078 -0.00012 0.00011 -0.00227 -0.00215 -3.13293 D33 3.13903 0.00014 0.00064 0.00203 0.00265 -3.14150 D34 -0.00215 -0.00006 0.00030 -0.00036 -0.00006 -0.00221 D35 -1.29555 0.00324 -0.02262 -0.02582 -0.04878 -1.34433 D36 2.85205 0.00202 -0.02297 -0.02428 -0.04712 2.80493 D37 -1.45445 0.00183 0.01663 0.05390 0.07010 -1.38435 D38 -1.11427 0.00203 0.00815 0.03868 0.04726 -1.06701 Item Value Threshold Converged? Maximum Force 0.006581 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.159882 0.001800 NO RMS Displacement 0.030980 0.001200 NO Predicted change in Energy=-4.055934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589337 -1.542941 0.087341 2 6 0 -0.610468 -0.629249 0.610296 3 6 0 -0.894134 0.806792 0.490480 4 6 0 -2.159506 1.207537 -0.087427 5 6 0 -3.067396 0.293684 -0.524143 6 6 0 -2.770927 -1.106646 -0.439567 7 1 0 -1.377371 -2.607368 0.146998 8 1 0 -2.364785 2.272170 -0.163931 9 1 0 -4.014321 0.615828 -0.947327 10 1 0 -3.501309 -1.826629 -0.799381 11 8 0 1.572568 0.942379 -1.005306 12 6 0 0.602381 -1.109608 1.089522 13 1 0 1.231842 -0.519215 1.746092 14 1 0 0.772269 -2.181386 1.136166 15 6 0 0.023401 1.765504 0.828620 16 1 0 0.952379 1.555915 1.342819 17 1 0 -0.184806 2.815378 0.645268 18 8 0 3.448149 -0.177188 0.288855 19 16 0 2.277206 -0.314632 -0.608811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437532 0.000000 3 C 2.483359 1.468685 0.000000 4 C 2.814385 2.502023 1.447667 0.000000 5 C 2.435520 2.859239 2.452715 1.360188 0.000000 6 C 1.365335 2.449021 2.837003 2.419356 1.433866 7 H 1.086966 2.171575 3.465254 3.901306 3.423845 8 H 3.901221 3.477828 2.176787 1.086938 2.130216 9 H 3.407545 3.944948 3.440832 2.128353 1.086061 10 H 2.126591 3.431889 3.923774 3.393151 2.181688 11 O 4.167533 3.137807 2.887971 3.852426 4.709733 12 C 2.448627 1.389750 2.504196 3.792412 4.247400 13 H 3.429071 2.167083 2.802611 4.224300 4.929323 14 H 2.661734 2.144208 3.481811 4.645135 4.860619 15 C 3.754494 2.486825 1.369429 2.432190 3.680930 16 H 4.199935 2.784605 2.167320 3.442498 4.608401 17 H 4.612909 3.471004 2.135772 2.649799 4.004471 18 O 5.223233 4.096347 4.456937 5.788337 6.582934 19 S 4.116251 3.150217 3.538846 4.719455 5.379776 6 7 8 9 10 6 C 0.000000 7 H 2.130311 0.000000 8 H 3.414282 4.988141 0.000000 9 H 2.184208 4.305815 2.465390 0.000000 10 H 1.086875 2.452815 4.300654 2.500132 0.000000 11 O 4.835754 4.757168 4.240165 5.596724 5.783946 12 C 3.703692 2.655382 4.670293 5.332900 4.574095 13 H 4.598298 3.704791 4.937180 6.005419 5.530957 14 H 4.023958 2.404343 5.600492 5.922566 4.704855 15 C 4.203072 4.642066 2.635393 4.558392 5.289365 16 H 4.912142 4.918398 3.713070 5.549471 5.988819 17 H 4.821531 5.574644 2.387925 4.694631 5.885102 18 O 6.330198 5.404771 6.324126 7.605622 7.224949 19 S 5.112688 4.379933 5.332686 6.368960 5.976092 11 12 13 14 15 11 O 0.000000 12 C 3.088724 0.000000 13 H 3.134093 1.084375 0.000000 14 H 3.870953 1.086161 1.829215 0.000000 15 C 2.537861 2.944411 2.742632 4.029060 0.000000 16 H 2.504946 2.700309 2.132345 3.747340 1.082280 17 H 3.053012 4.027721 3.786584 5.111224 1.085911 18 O 2.538915 3.099818 2.674423 3.448924 3.974205 19 S 1.494590 2.514231 2.584610 2.965560 3.387154 16 17 18 19 16 H 0.000000 17 H 1.834670 0.000000 18 O 3.216109 4.720259 0.000000 19 S 3.010477 4.175066 1.481825 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 -1.663408 -1.522513 0.038354 2 6 0 -0.675546 -0.636001 0.590371 3 6 0 -0.946446 0.805775 0.520136 4 6 0 -2.209042 1.237320 -0.041433 5 6 0 -3.125797 0.347068 -0.507397 6 6 0 -2.841827 -1.057931 -0.471187 7 1 0 -1.460948 -2.590211 0.061276 8 1 0 -2.404839 2.305739 -0.081197 9 1 0 -4.070430 0.691930 -0.917600 10 1 0 -3.579216 -1.758647 -0.854006 11 8 0 1.519078 0.970246 -0.974694 12 6 0 0.533661 -1.143272 1.050697 13 1 0 1.169423 -0.581289 1.725866 14 1 0 0.693958 -2.217495 1.060439 15 6 0 -0.019794 1.744137 0.889094 16 1 0 0.908046 1.508814 1.394132 17 1 0 -0.218815 2.801478 0.742047 18 8 0 3.386482 -0.209580 0.277066 19 16 0 2.212971 -0.305821 -0.622609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0323929 0.6198709 0.5502784 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 672.9454472917 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= 4.63D-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= 0.999985 -0.004706 0.001083 0.002462 Ang= -0.62 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) = -858.199152170 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0067 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 -0.002567070 -0.001102229 -0.001314767 2 6 0.006919155 -0.001337953 0.000170635 3 6 -0.000309384 0.002595053 0.002762731 4 6 -0.000992243 0.000036679 -0.000822318 5 6 0.000240605 0.001772156 0.000211788 6 6 0.001488426 -0.001671139 0.000673355 7 1 0.000171241 0.000212337 0.000086864 8 1 0.000045680 -0.000143696 0.000050033 9 1 0.000044955 -0.000086103 -0.000031734 10 1 0.000064600 0.000136105 0.000021169 11 8 0.003920709 -0.002252879 0.000977820 12 6 -0.004585652 0.000952762 0.002049325 13 1 -0.000002702 -0.000111692 -0.000963987 14 1 0.000130679 -0.000149172 -0.000609848 15 6 -0.001052804 -0.000387966 0.000221598 16 1 -0.000544535 -0.000006846 -0.000546739 17 1 -0.000406854 -0.000282874 -0.000255681 18 8 -0.002538740 0.000867921 -0.001230547 19 16 -0.000026065 0.000959537 -0.001449696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006919155 RMS 0.001606129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003965820 RMS 0.000978751 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -5.63D-04 DEPred=-4.06D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 1.2780D+00 7.4248D-01 Trust test= 1.39D+00 RLast= 2.47D-01 DXMaxT set to 7.60D-01 ITU= 1 1 1 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.01529 0.01648 0.01835 0.01915 Eigenvalues --- 0.02021 0.02029 0.02070 0.02213 0.02386 Eigenvalues --- 0.02664 0.02961 0.03267 0.03298 0.05632 Eigenvalues --- 0.06795 0.10980 0.15514 0.15696 0.15999 Eigenvalues --- 0.16000 0.16002 0.16008 0.16169 0.19931 Eigenvalues --- 0.21995 0.22176 0.22812 0.24711 0.27485 Eigenvalues --- 0.29832 0.33959 0.34655 0.34763 0.34836 Eigenvalues --- 0.34916 0.35090 0.35415 0.35565 0.35718 Eigenvalues --- 0.36156 0.37332 0.37651 0.44086 0.47045 Eigenvalues --- 0.51623 0.52897 0.54878 0.63533 0.83336 Eigenvalues --- 1.01800 RFO step: Lambda=-7.56283288D-04 EMin= 3.39529311D-03 Quartic linear search produced a step of 0.99707. Iteration 1 RMS(Cart)= 0.05916472 RMS(Int)= 0.00696872 Iteration 2 RMS(Cart)= 0.01419422 RMS(Int)= 0.00048888 Iteration 3 RMS(Cart)= 0.00013549 RMS(Int)= 0.00048096 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00048096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71654 0.00170 0.00050 0.00758 0.00812 2.72466 R2 2.58011 -0.00132 -0.00183 -0.00495 -0.00678 2.57333 R3 2.05407 -0.00017 -0.00030 -0.00032 -0.00062 2.05345 R4 2.77541 0.00190 0.00225 0.00837 0.01065 2.78606 R5 2.62625 -0.00397 -0.00257 -0.01362 -0.01619 2.61006 R6 2.73569 0.00052 0.00455 0.00562 0.01016 2.74586 R7 2.58785 -0.00177 -0.00236 -0.00742 -0.00978 2.57806 R8 2.57038 -0.00072 -0.00266 -0.00392 -0.00663 2.56376 R9 2.05402 -0.00015 -0.00034 -0.00021 -0.00055 2.05347 R10 2.70961 0.00143 0.00312 0.00691 0.00999 2.71960 R11 2.05236 -0.00005 0.00002 -0.00009 -0.00007 2.05229 R12 2.05390 -0.00014 -0.00030 -0.00028 -0.00057 2.05332 R13 4.79586 0.00190 0.13507 0.13583 0.27077 5.06664 R14 4.73366 0.00028 0.09518 0.06949 0.16484 4.89850 R15 2.82437 -0.00346 -0.01400 -0.01270 -0.02670 2.79766 R16 2.04917 -0.00065 0.00083 -0.00194 -0.00111 2.04806 R17 2.05255 0.00014 0.00094 0.00032 0.00126 2.05380 R18 2.04521 -0.00069 0.00279 -0.00025 0.00245 2.04766 R19 2.05207 -0.00015 -0.00047 -0.00032 -0.00079 2.05128 R20 2.80024 -0.00267 -0.00788 -0.00645 -0.01433 2.78592 A1 2.12537 -0.00002 -0.00069 -0.00040 -0.00103 2.12435 A2 2.05971 -0.00022 -0.00155 -0.00218 -0.00377 2.05594 A3 2.09771 0.00024 0.00219 0.00247 0.00462 2.10233 A4 2.04910 -0.00061 0.00213 -0.00056 0.00137 2.05047 A5 2.09441 -0.00055 -0.00351 -0.00302 -0.00689 2.08752 A6 2.13489 0.00122 0.00275 0.00625 0.00865 2.14354 A7 2.06242 0.00016 -0.00314 -0.00230 -0.00549 2.05693 A8 2.13527 -0.00023 0.01192 0.00532 0.01714 2.15240 A9 2.08336 0.00005 -0.00710 -0.00386 -0.01108 2.07228 A10 2.12423 -0.00018 0.00068 0.00048 0.00110 2.12532 A11 2.05366 0.00005 -0.00216 -0.00148 -0.00365 2.05000 A12 2.10530 0.00012 0.00149 0.00100 0.00247 2.10777 A13 2.09347 0.00027 0.00079 0.00166 0.00238 2.09585 A14 2.10341 -0.00006 0.00234 0.00067 0.00304 2.10644 A15 2.08626 -0.00021 -0.00310 -0.00233 -0.00541 2.08085 A16 2.11038 0.00038 0.00007 0.00090 0.00095 2.11133 A17 2.09168 -0.00013 0.00250 0.00098 0.00349 2.09517 A18 2.08113 -0.00025 -0.00258 -0.00189 -0.00447 2.07666 A19 1.94859 0.00089 -0.04684 -0.02807 -0.07566 1.87293 A20 1.64491 0.00116 -0.05048 -0.03018 -0.07988 1.56503 A21 2.12609 0.00028 0.00803 0.01143 0.01754 2.14363 A22 2.08561 -0.00010 0.00453 0.00897 0.01156 2.09718 A23 2.00474 0.00019 -0.00158 0.00638 0.00279 2.00752 A24 1.57429 0.00160 -0.02441 -0.01772 -0.04174 1.53256 A25 2.16138 -0.00045 -0.00598 0.00037 -0.00644 2.15494 A26 2.10214 0.00003 0.00052 -0.00304 -0.00225 2.09989 A27 1.88452 -0.00112 0.03240 0.02260 0.05486 1.93938 A28 2.01753 0.00041 0.00605 0.00442 0.01038 2.02791 A29 2.04344 -0.00326 0.00047 -0.01616 -0.01569 2.02775 D1 -0.05791 0.00001 -0.00415 -0.00360 -0.00783 -0.06575 D2 -3.09700 -0.00069 -0.01806 -0.03249 -0.05043 3.13576 D3 3.11379 0.00016 -0.00244 0.00061 -0.00191 3.11188 D4 0.07470 -0.00054 -0.01635 -0.02827 -0.04451 0.03020 D5 0.02928 -0.00008 -0.00248 -0.00211 -0.00455 0.02474 D6 -3.11000 0.00002 0.00025 0.00048 0.00077 -3.10923 D7 3.14012 -0.00024 -0.00429 -0.00650 -0.01077 3.12935 D8 0.00084 -0.00014 -0.00156 -0.00390 -0.00545 -0.00461 D9 0.04776 0.00009 0.01222 0.00959 0.02176 0.06952 D10 -3.02312 0.00039 -0.01121 0.02356 0.01212 -3.01100 D11 3.08430 0.00069 0.02603 0.03860 0.06483 -3.13405 D12 0.01342 0.00098 0.00260 0.05257 0.05520 0.06861 D13 -2.81923 -0.00029 -0.02441 -0.03536 -0.05999 -2.87923 D14 -0.08176 0.00082 0.00560 0.04359 0.04944 -0.03232 D15 0.43007 -0.00090 -0.03895 -0.06526 -0.10445 0.32561 D16 -3.11565 0.00021 -0.00894 0.01369 0.00498 -3.11067 D17 -0.01051 -0.00012 -0.01457 -0.01056 -0.02502 -0.03553 D18 3.13214 0.00002 -0.00917 -0.00248 -0.01156 3.12057 D19 3.06253 -0.00042 0.00919 -0.02372 -0.01467 3.04786 D20 -0.07800 -0.00027 0.01459 -0.01564 -0.00121 -0.07922 D21 1.10700 0.00065 0.03038 -0.00660 0.02367 1.13067 D22 -0.16879 0.00025 0.06321 0.03854 0.10184 -0.06694 D23 3.04608 0.00034 0.05340 0.00825 0.06178 3.10786 D24 -1.96306 0.00094 0.00645 0.00746 0.01372 -1.94934 D25 3.04433 0.00054 0.03928 0.05260 0.09190 3.13623 D26 -0.02399 0.00064 0.02948 0.02231 0.05183 0.02785 D27 -0.01959 0.00002 0.00820 0.00494 0.01313 -0.00646 D28 3.13298 0.00009 0.00613 0.00629 0.01243 -3.13777 D29 3.12092 -0.00013 0.00265 -0.00338 -0.00077 3.12014 D30 -0.00970 -0.00006 0.00059 -0.00203 -0.00147 -0.01116 D31 0.01096 0.00008 0.00056 0.00160 0.00218 0.01314 D32 -3.13293 -0.00001 -0.00215 -0.00097 -0.00307 -3.13600 D33 -3.14150 0.00002 0.00265 0.00029 0.00291 -3.13859 D34 -0.00221 -0.00008 -0.00006 -0.00229 -0.00234 -0.00455 D35 -1.34433 0.00131 -0.04864 -0.04717 -0.09682 -1.44115 D36 2.80493 0.00089 -0.04698 -0.04180 -0.08842 2.71652 D37 -1.38435 0.00060 0.06990 0.04277 0.11119 -1.27316 D38 -1.06701 0.00058 0.04712 0.02407 0.07267 -0.99433 Item Value Threshold Converged? Maximum Force 0.003966 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.306394 0.001800 NO RMS Displacement 0.061894 0.001200 NO Predicted change in Energy=-4.896800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590205 -1.548702 0.077840 2 6 0 -0.609343 -0.641928 0.620551 3 6 0 -0.879818 0.802626 0.503383 4 6 0 -2.151571 1.210970 -0.068665 5 6 0 -3.053879 0.305648 -0.523435 6 6 0 -2.761224 -1.101744 -0.454420 7 1 0 -1.382737 -2.613755 0.136138 8 1 0 -2.352587 2.276892 -0.133536 9 1 0 -3.997805 0.630585 -0.951067 10 1 0 -3.494459 -1.810961 -0.828605 11 8 0 1.571110 0.860787 -1.157834 12 6 0 0.560889 -1.143324 1.156117 13 1 0 1.219984 -0.553842 1.782771 14 1 0 0.727522 -2.216581 1.195410 15 6 0 0.027325 1.764640 0.839248 16 1 0 0.995456 1.547161 1.274629 17 1 0 -0.212164 2.814701 0.703933 18 8 0 3.409915 -0.015051 0.306006 19 16 0 2.319427 -0.307799 -0.641900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441826 0.000000 3 C 2.492885 1.474321 0.000000 4 C 2.819997 2.507333 1.453044 0.000000 5 C 2.437722 2.860483 2.455175 1.356682 0.000000 6 C 1.361748 2.448997 2.843184 2.422628 1.439153 7 H 1.086637 2.172762 3.472672 3.906606 3.427924 8 H 3.906543 3.482394 2.179031 1.086650 2.128294 9 H 3.406534 3.946004 3.444831 2.126984 1.086024 10 H 2.125231 3.433742 3.929551 3.393070 2.183408 11 O 4.162503 3.189856 2.961431 3.894518 4.701188 12 C 2.440126 1.381185 2.507672 3.794763 4.241104 13 H 3.434195 2.169090 2.808204 4.231992 4.931857 14 H 2.658361 2.144108 3.489706 4.651361 4.859533 15 C 3.764888 2.498949 1.364253 2.424550 3.671428 16 H 4.207412 2.792009 2.160048 3.438203 4.601251 17 H 4.618470 3.480372 2.129420 2.632519 3.984611 18 O 5.235011 4.079994 4.371426 5.707331 6.524680 19 S 4.164502 3.206730 3.574896 4.756582 5.409507 6 7 8 9 10 6 C 0.000000 7 H 2.129592 0.000000 8 H 3.418352 4.993172 0.000000 9 H 2.185578 4.306546 2.466865 0.000000 10 H 1.086572 2.456538 4.300877 2.495897 0.000000 11 O 4.807851 4.740465 4.295340 5.577504 5.736429 12 C 3.692153 2.642008 4.674338 5.326224 4.564067 13 H 4.599482 3.705240 4.944548 6.008499 5.534041 14 H 4.016982 2.394367 5.607537 5.919664 4.699605 15 C 4.203063 4.653277 2.621582 4.548953 5.288631 16 H 4.911105 4.925971 3.704704 5.543148 5.988315 17 H 4.814356 5.582182 2.360509 4.673378 5.875277 18 O 6.312060 5.454505 6.217124 7.541312 7.223781 19 S 5.145727 4.430439 5.363467 6.394025 6.007963 11 12 13 14 15 11 O 0.000000 12 C 3.223565 0.000000 13 H 3.282015 1.083786 0.000000 14 H 3.964793 1.086826 1.830905 0.000000 15 C 2.681149 2.973442 2.772730 4.057986 0.000000 16 H 2.592174 2.727931 2.173208 3.774099 1.083574 17 H 3.234814 4.058083 3.816021 5.141824 1.085491 18 O 2.508211 3.180037 2.695724 3.582318 3.859218 19 S 1.480459 2.650173 2.673638 3.090844 3.426738 16 17 18 19 16 H 0.000000 17 H 1.841384 0.000000 18 O 3.034526 4.613599 0.000000 19 S 2.977727 4.239130 1.474243 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 -1.688069 -1.513064 0.012005 2 6 0 -0.692492 -0.651363 0.599509 3 6 0 -0.931500 0.802325 0.542150 4 6 0 -2.189904 1.261730 -0.020615 5 6 0 -3.107594 0.396062 -0.519664 6 6 0 -2.845256 -1.018936 -0.508680 7 1 0 -1.503587 -2.583831 0.026287 8 1 0 -2.367867 2.333506 -0.041383 9 1 0 -4.041127 0.759002 -0.939471 10 1 0 -3.590396 -1.695762 -0.917714 11 8 0 1.532834 0.878435 -1.098380 12 6 0 0.462734 -1.199991 1.121171 13 1 0 1.129280 -0.651892 1.776836 14 1 0 0.606364 -2.277271 1.115839 15 6 0 -0.006863 1.729564 0.924853 16 1 0 0.953078 1.473113 1.357146 17 1 0 -0.223082 2.789310 0.832770 18 8 0 3.341408 -0.097935 0.339287 19 16 0 2.252317 -0.326758 -0.627622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743574 0.6138246 0.5518523 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 670.1739293731 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= 4.68D-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= 0.999990 0.000659 0.002777 0.003387 Ang= 0.51 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) = -858.199787681 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0067 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 -0.002959390 -0.000519943 -0.001788073 2 6 0.008549062 -0.002042516 0.001898150 3 6 -0.002442847 0.004324847 0.001532442 4 6 -0.000513975 -0.000601103 0.000158188 5 6 -0.000294828 0.000503709 0.000023728 6 6 0.001041523 -0.000952845 0.000456094 7 1 0.000054792 -0.000030250 -0.000099598 8 1 -0.000119108 0.000000182 -0.000010200 9 1 0.000058647 0.000206431 -0.000062693 10 1 0.000082351 -0.000219432 0.000005729 11 8 -0.000067384 0.001270053 -0.002103816 12 6 -0.003696105 0.000875635 0.001256056 13 1 -0.000315374 0.000613791 -0.001093980 14 1 -0.000654024 0.000244952 -0.000732209 15 6 -0.000288772 -0.002624660 0.000930021 16 1 -0.000955107 0.000944079 0.000006275 17 1 0.000353851 -0.000014029 -0.000748692 18 8 0.003283943 -0.000440633 0.002559980 19 16 -0.001117254 -0.001538267 -0.002187402 ------------------------------------------------------------------- Cartesian Forces: Max 0.008549062 RMS 0.001798813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004803648 RMS 0.001129059 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.36D-04 DEPred=-4.90D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 1.2780D+00 1.3829D+00 Trust test= 1.30D+00 RLast= 4.61D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.01541 0.01651 0.01840 0.01899 Eigenvalues --- 0.02023 0.02027 0.02073 0.02208 0.02385 Eigenvalues --- 0.02583 0.02698 0.03140 0.03199 0.05616 Eigenvalues --- 0.06745 0.10838 0.15372 0.15786 0.15996 Eigenvalues --- 0.15999 0.15999 0.16022 0.16202 0.19706 Eigenvalues --- 0.21998 0.22227 0.23021 0.24757 0.27225 Eigenvalues --- 0.32326 0.33685 0.34375 0.34748 0.34813 Eigenvalues --- 0.34908 0.35088 0.35494 0.35556 0.35691 Eigenvalues --- 0.36103 0.36883 0.38366 0.44401 0.46919 Eigenvalues --- 0.51631 0.52545 0.54355 0.63358 0.91064 Eigenvalues --- 1.03693 RFO step: Lambda=-4.58558283D-04 EMin= 2.63409222D-03 Quartic linear search produced a step of 0.14684. Iteration 1 RMS(Cart)= 0.02155361 RMS(Int)= 0.00032758 Iteration 2 RMS(Cart)= 0.00041430 RMS(Int)= 0.00017566 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72466 0.00249 0.00119 0.00661 0.00781 2.73247 R2 2.57333 -0.00110 -0.00100 -0.00329 -0.00428 2.56905 R3 2.05345 0.00003 -0.00009 0.00003 -0.00006 2.05339 R4 2.78606 0.00158 0.00156 0.00533 0.00689 2.79296 R5 2.61006 -0.00480 -0.00238 -0.00982 -0.01220 2.59786 R6 2.74586 0.00034 0.00149 0.00263 0.00411 2.74997 R7 2.57806 -0.00127 -0.00144 -0.00216 -0.00360 2.57446 R8 2.56376 0.00007 -0.00097 -0.00148 -0.00246 2.56129 R9 2.05347 0.00002 -0.00008 0.00000 -0.00008 2.05339 R10 2.71960 0.00080 0.00147 0.00316 0.00463 2.72423 R11 2.05229 0.00004 -0.00001 0.00004 0.00003 2.05232 R12 2.05332 0.00009 -0.00008 0.00005 -0.00003 2.05329 R13 5.06664 0.00238 0.03976 0.09071 0.13041 5.19705 R14 4.89850 0.00025 0.02421 0.04644 0.07071 4.96921 R15 2.79766 0.00279 -0.00392 -0.00268 -0.00661 2.79106 R16 2.04806 -0.00049 -0.00016 -0.00023 -0.00039 2.04766 R17 2.05380 -0.00037 0.00018 -0.00027 -0.00008 2.05372 R18 2.04766 -0.00075 0.00036 -0.00009 0.00025 2.04791 R19 2.05128 0.00000 -0.00012 0.00014 0.00003 2.05131 R20 2.78592 0.00399 -0.00210 0.00032 -0.00179 2.78413 A1 2.12435 0.00038 -0.00015 0.00137 0.00123 2.12558 A2 2.05594 -0.00018 -0.00055 -0.00188 -0.00244 2.05349 A3 2.10233 -0.00020 0.00068 0.00046 0.00113 2.10346 A4 2.05047 -0.00099 0.00020 -0.00207 -0.00196 2.04851 A5 2.08752 0.00056 -0.00101 -0.00062 -0.00174 2.08578 A6 2.14354 0.00045 0.00127 0.00343 0.00460 2.14814 A7 2.05693 0.00017 -0.00081 -0.00183 -0.00265 2.05428 A8 2.15240 -0.00236 0.00252 0.00009 0.00261 2.15501 A9 2.07228 0.00217 -0.00163 0.00181 0.00019 2.07247 A10 2.12532 0.00014 0.00016 0.00165 0.00177 2.12710 A11 2.05000 0.00004 -0.00054 -0.00125 -0.00179 2.04822 A12 2.10777 -0.00019 0.00036 -0.00045 -0.00009 2.10768 A13 2.09585 0.00011 0.00035 0.00043 0.00076 2.09660 A14 2.10644 -0.00026 0.00045 -0.00027 0.00019 2.10663 A15 2.08085 0.00015 -0.00079 -0.00018 -0.00096 2.07989 A16 2.11133 0.00018 0.00014 -0.00024 -0.00011 2.11122 A17 2.09517 -0.00031 0.00051 0.00009 0.00060 2.09577 A18 2.07666 0.00013 -0.00066 0.00015 -0.00051 2.07616 A19 1.87293 0.00163 -0.01111 -0.01349 -0.02469 1.84824 A20 1.56503 0.00200 -0.01173 -0.00337 -0.01501 1.55002 A21 2.14363 -0.00043 0.00258 0.00344 0.00511 2.14874 A22 2.09718 -0.00061 0.00170 0.00158 0.00237 2.09955 A23 2.00752 0.00120 0.00041 0.00753 0.00701 2.01454 A24 1.53256 0.00232 -0.00613 0.00707 0.00104 1.53360 A25 2.15494 0.00050 -0.00095 0.00060 -0.00047 2.15447 A26 2.09989 -0.00015 -0.00033 -0.00253 -0.00287 2.09701 A27 1.93938 -0.00146 0.00806 0.00649 0.01454 1.95391 A28 2.02791 -0.00035 0.00152 0.00209 0.00360 2.03152 A29 2.02775 0.00354 -0.00230 0.00898 0.00668 2.03443 D1 -0.06575 -0.00010 -0.00115 -0.00730 -0.00848 -0.07423 D2 3.13576 -0.00044 -0.00741 -0.02093 -0.02828 3.10747 D3 3.11188 -0.00002 -0.00028 -0.00575 -0.00606 3.10582 D4 0.03020 -0.00036 -0.00654 -0.01938 -0.02586 0.00433 D5 0.02474 -0.00003 -0.00067 -0.00107 -0.00171 0.02302 D6 -3.10923 0.00002 0.00011 0.00039 0.00052 -3.10870 D7 3.12935 -0.00011 -0.00158 -0.00270 -0.00427 3.12508 D8 -0.00461 -0.00006 -0.00080 -0.00125 -0.00204 -0.00665 D9 0.06952 0.00017 0.00319 0.01339 0.01656 0.08608 D10 -3.01100 0.00031 0.00178 0.01193 0.01368 -2.99732 D11 -3.13405 0.00052 0.00952 0.02732 0.03688 -3.09717 D12 0.06861 0.00067 0.00811 0.02586 0.03400 0.10261 D13 -2.87923 -0.00049 -0.00881 -0.03908 -0.04796 -2.92718 D14 -0.03232 0.00036 0.00726 0.01394 0.02130 -0.01103 D15 0.32561 -0.00080 -0.01534 -0.05325 -0.06869 0.25692 D16 -3.11067 0.00005 0.00073 -0.00024 0.00056 -3.11011 D17 -0.03553 -0.00014 -0.00367 -0.01213 -0.01580 -0.05133 D18 3.12057 0.00000 -0.00170 -0.00754 -0.00923 3.11134 D19 3.04786 -0.00045 -0.00215 -0.01080 -0.01296 3.03490 D20 -0.07922 -0.00030 -0.00018 -0.00620 -0.00639 -0.08561 D21 1.13067 0.00011 0.00348 -0.00621 -0.00278 1.12789 D22 -0.06694 -0.00030 0.01496 0.01113 0.02614 -0.04081 D23 3.10786 -0.00020 0.00907 0.00528 0.01436 3.12222 D24 -1.94934 0.00033 0.00201 -0.00756 -0.00560 -1.95494 D25 3.13623 -0.00008 0.01349 0.00978 0.02332 -3.12364 D26 0.02785 0.00002 0.00761 0.00393 0.01154 0.03939 D27 -0.00646 -0.00003 0.00193 0.00383 0.00576 -0.00070 D28 -3.13777 0.00011 0.00183 0.00587 0.00771 -3.13006 D29 3.12014 -0.00018 -0.00011 -0.00092 -0.00104 3.11910 D30 -0.01116 -0.00004 -0.00022 0.00112 0.00091 -0.01025 D31 0.01314 0.00012 0.00032 0.00310 0.00343 0.01657 D32 -3.13600 0.00007 -0.00045 0.00166 0.00122 -3.13478 D33 -3.13859 -0.00002 0.00043 0.00108 0.00152 -3.13707 D34 -0.00455 -0.00007 -0.00034 -0.00036 -0.00069 -0.00524 D35 -1.44115 0.00089 -0.01422 0.01528 0.00098 -1.44017 D36 2.71652 0.00034 -0.01298 0.01373 0.00075 2.71727 D37 -1.27316 -0.00017 0.01633 0.01239 0.02853 -1.24463 D38 -0.99433 -0.00014 0.01067 0.01356 0.02441 -0.96992 Item Value Threshold Converged? Maximum Force 0.004804 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.100054 0.001800 NO RMS Displacement 0.021552 0.001200 NO Predicted change in Energy=-2.598995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585854 -1.548331 0.068497 2 6 0 -0.606992 -0.640958 0.624649 3 6 0 -0.880058 0.807000 0.509554 4 6 0 -2.159463 1.211453 -0.053657 5 6 0 -3.055595 0.306378 -0.517163 6 6 0 -2.755361 -1.102544 -0.462277 7 1 0 -1.373582 -2.612746 0.120171 8 1 0 -2.366219 2.276769 -0.109010 9 1 0 -4.000548 0.629997 -0.943564 10 1 0 -3.484764 -1.811112 -0.845032 11 8 0 1.605831 0.845629 -1.210780 12 6 0 0.542062 -1.145536 1.185859 13 1 0 1.219002 -0.549185 1.786075 14 1 0 0.709553 -2.218760 1.220952 15 6 0 0.024280 1.770795 0.840106 16 1 0 1.004482 1.555061 1.248864 17 1 0 -0.227201 2.819589 0.717190 18 8 0 3.396156 -0.019732 0.320280 19 16 0 2.340108 -0.313445 -0.664149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445961 0.000000 3 C 2.498052 1.477969 0.000000 4 C 2.821410 2.510317 1.455221 0.000000 5 C 2.437843 2.863012 2.457180 1.355378 0.000000 6 C 1.359484 2.451523 2.847381 2.424179 1.441601 7 H 1.086605 2.174882 3.477046 3.907982 3.428797 8 H 3.907924 3.485149 2.179797 1.086605 2.127034 9 H 3.405896 3.948524 3.446787 2.125939 1.086040 10 H 2.123547 3.436684 3.933689 3.393905 2.185279 11 O 4.189802 3.236561 3.023357 3.956034 4.743499 12 C 2.436958 1.374729 2.508427 3.793420 4.236918 13 H 3.437379 2.166006 2.806206 4.230660 4.930423 14 H 2.654528 2.139703 3.491156 4.649973 4.855276 15 C 3.768887 2.502294 1.362348 2.424956 3.670467 16 H 4.211193 2.794457 2.158163 3.438776 4.600249 17 H 4.620115 3.482555 2.125994 2.629438 3.979908 18 O 5.217320 4.062481 4.359508 5.702679 6.514042 19 S 4.180298 3.233212 3.605891 4.790006 5.433175 6 7 8 9 10 6 C 0.000000 7 H 2.128208 0.000000 8 H 3.419940 4.994518 0.000000 9 H 2.187195 4.306723 2.465638 0.000000 10 H 1.086554 2.455876 4.301586 2.496949 0.000000 11 O 4.834835 4.754860 4.363398 5.616884 5.753799 12 C 3.686625 2.637819 4.674072 5.321866 4.558820 13 H 4.599658 3.708775 4.942790 6.007087 5.535395 14 H 4.010590 2.388807 5.607045 5.914862 4.693269 15 C 4.204603 4.657012 2.621319 4.547762 5.289909 16 H 4.911954 4.929479 3.704903 5.541914 5.989062 17 H 4.813093 5.583985 2.356407 4.668036 5.873299 18 O 6.294922 5.432694 6.217971 7.531976 7.205141 19 S 5.160159 4.437729 5.400639 6.416547 6.017048 11 12 13 14 15 11 O 0.000000 12 C 3.292449 0.000000 13 H 3.328105 1.083577 0.000000 14 H 4.013367 1.086782 1.834770 0.000000 15 C 2.750158 2.982051 2.775703 4.065856 0.000000 16 H 2.629594 2.740625 2.182308 3.785431 1.083707 17 H 3.312642 4.066157 3.818725 5.149393 1.085505 18 O 2.509633 3.187869 2.677475 3.586748 3.853018 19 S 1.476963 2.710696 2.704820 3.137282 3.459754 16 17 18 19 16 H 0.000000 17 H 1.843571 0.000000 18 O 3.010372 4.620389 0.000000 19 S 2.989119 4.279612 1.473298 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 -1.685260 -1.513296 0.000155 2 6 0 -0.696537 -0.648926 0.605211 3 6 0 -0.940167 0.807638 0.546383 4 6 0 -2.204030 1.259968 -0.015503 5 6 0 -3.111220 0.392472 -0.526881 6 6 0 -2.838887 -1.023171 -0.526266 7 1 0 -1.494197 -2.582919 0.010639 8 1 0 -2.389512 2.330532 -0.029558 9 1 0 -4.044078 0.751853 -0.951270 10 1 0 -3.576679 -1.700956 -0.946824 11 8 0 1.568444 0.867426 -1.140030 12 6 0 0.435110 -1.198620 1.159368 13 1 0 1.115431 -0.640788 1.791924 14 1 0 0.581454 -2.275481 1.152371 15 6 0 -0.021892 1.739064 0.927445 16 1 0 0.948513 1.487483 1.339079 17 1 0 -0.251516 2.796769 0.844657 18 8 0 3.321478 -0.094985 0.376180 19 16 0 2.273032 -0.327300 -0.632480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9437736 0.6087603 0.5499251 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 668.1689572042 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= 4.73D-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= 0.999996 0.001911 0.002282 -0.000261 Ang= 0.34 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) = -858.200156516 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0067 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 -0.001794519 -0.000171287 -0.000999334 2 6 0.005211919 -0.001369373 0.001160523 3 6 -0.002411503 0.003734919 0.001098353 4 6 -0.000002032 -0.000417831 0.000272568 5 6 -0.000290213 -0.000037740 -0.000029326 6 6 0.000473878 -0.000377267 0.000180953 7 1 0.000020515 -0.000112742 -0.000104348 8 1 -0.000126627 0.000066268 -0.000056046 9 1 0.000017525 0.000219638 0.000029121 10 1 0.000079338 -0.000213461 -0.000042610 11 8 -0.000385125 0.001807449 -0.001930464 12 6 -0.001205384 0.000361839 0.000384944 13 1 -0.000751911 0.000263609 -0.000451245 14 1 -0.000601557 0.000288613 -0.000296194 15 6 -0.000706723 -0.002649979 0.000936386 16 1 -0.000920222 0.001039971 0.000144796 17 1 0.000686230 0.000100527 -0.000695712 18 8 0.003465082 0.000226625 0.002135649 19 16 -0.000758672 -0.002759778 -0.001738015 ------------------------------------------------------------------- Cartesian Forces: Max 0.005211919 RMS 0.001362928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003956062 RMS 0.000963194 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -3.69D-04 DEPred=-2.60D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.1493D+00 5.9521D-01 Trust test= 1.42D+00 RLast= 1.98D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01374 0.01635 0.01722 0.01866 Eigenvalues --- 0.01984 0.02030 0.02048 0.02077 0.02222 Eigenvalues --- 0.02387 0.02735 0.03155 0.03175 0.05666 Eigenvalues --- 0.07309 0.10376 0.15390 0.15805 0.15949 Eigenvalues --- 0.15997 0.15999 0.16035 0.16134 0.19771 Eigenvalues --- 0.21446 0.22000 0.22525 0.23698 0.26751 Eigenvalues --- 0.29139 0.33720 0.34369 0.34750 0.34814 Eigenvalues --- 0.34914 0.35088 0.35457 0.35544 0.35662 Eigenvalues --- 0.35824 0.36833 0.38097 0.44817 0.46806 Eigenvalues --- 0.51661 0.52977 0.53802 0.63159 0.83940 Eigenvalues --- 1.01411 RFO step: Lambda=-3.53505994D-04 EMin= 2.87745027D-03 Quartic linear search produced a step of 0.87920. Iteration 1 RMS(Cart)= 0.02881951 RMS(Int)= 0.00030065 Iteration 2 RMS(Cart)= 0.00050512 RMS(Int)= 0.00016818 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73247 0.00159 0.00687 0.00348 0.01037 2.74284 R2 2.56905 -0.00054 -0.00376 -0.00071 -0.00447 2.56458 R3 2.05339 0.00011 -0.00005 0.00043 0.00038 2.05376 R4 2.79296 0.00123 0.00606 0.00457 0.01064 2.80360 R5 2.59786 -0.00262 -0.01073 -0.00172 -0.01244 2.58542 R6 2.74997 0.00006 0.00362 -0.00149 0.00212 2.75209 R7 2.57446 -0.00094 -0.00317 -0.00128 -0.00444 2.57002 R8 2.56129 0.00022 -0.00216 0.00071 -0.00148 2.55982 R9 2.05339 0.00009 -0.00007 0.00034 0.00027 2.05366 R10 2.72423 0.00034 0.00407 0.00034 0.00439 2.72862 R11 2.05232 0.00004 0.00003 0.00005 0.00008 2.05240 R12 2.05329 0.00010 -0.00003 0.00019 0.00016 2.05345 R13 5.19705 0.00222 0.11466 0.00458 0.11917 5.31622 R14 4.96921 0.00033 0.06217 -0.00467 0.05756 5.02677 R15 2.79106 0.00348 -0.00581 0.00602 0.00021 2.79127 R16 2.04766 -0.00057 -0.00035 -0.00072 -0.00107 2.04660 R17 2.05372 -0.00039 -0.00007 -0.00084 -0.00091 2.05281 R18 2.04791 -0.00050 0.00022 -0.00240 -0.00216 2.04575 R19 2.05131 0.00002 0.00002 0.00033 0.00035 2.05166 R20 2.78413 0.00396 -0.00157 0.00461 0.00304 2.78717 A1 2.12558 0.00032 0.00108 0.00153 0.00264 2.12822 A2 2.05349 -0.00010 -0.00215 -0.00062 -0.00278 2.05071 A3 2.10346 -0.00022 0.00099 -0.00085 0.00013 2.10360 A4 2.04851 -0.00073 -0.00172 -0.00329 -0.00513 2.04338 A5 2.08578 0.00041 -0.00153 0.00056 -0.00116 2.08463 A6 2.14814 0.00033 0.00404 0.00308 0.00694 2.15509 A7 2.05428 0.00010 -0.00233 0.00133 -0.00101 2.05326 A8 2.15501 -0.00151 0.00229 -0.00824 -0.00597 2.14904 A9 2.07247 0.00139 0.00016 0.00621 0.00635 2.07882 A10 2.12710 0.00015 0.00156 0.00025 0.00177 2.12886 A11 2.04822 0.00005 -0.00157 0.00080 -0.00076 2.04746 A12 2.10768 -0.00021 -0.00008 -0.00102 -0.00110 2.10658 A13 2.09660 0.00007 0.00066 0.00014 0.00077 2.09737 A14 2.10663 -0.00026 0.00017 -0.00183 -0.00164 2.10499 A15 2.07989 0.00019 -0.00085 0.00167 0.00084 2.08073 A16 2.11122 0.00007 -0.00010 0.00000 -0.00010 2.11112 A17 2.09577 -0.00024 0.00053 -0.00131 -0.00078 2.09499 A18 2.07616 0.00017 -0.00045 0.00132 0.00088 2.07703 A19 1.84824 0.00244 -0.02170 0.01616 -0.00552 1.84273 A20 1.55002 0.00246 -0.01319 0.02275 0.00953 1.55955 A21 2.14874 -0.00057 0.00449 -0.00446 -0.00082 2.14792 A22 2.09955 -0.00038 0.00209 -0.00279 -0.00155 2.09800 A23 2.01454 0.00091 0.00617 0.00471 0.01001 2.02455 A24 1.53360 0.00235 0.00092 0.01622 0.01719 1.55079 A25 2.15447 0.00084 -0.00041 0.00489 0.00446 2.15894 A26 2.09701 -0.00049 -0.00253 0.00058 -0.00201 2.09501 A27 1.95391 -0.00154 0.01278 -0.01468 -0.00190 1.95202 A28 2.03152 -0.00035 0.00317 -0.00544 -0.00231 2.02921 A29 2.03443 0.00176 0.00587 0.00092 0.00679 2.04123 D1 -0.07423 -0.00010 -0.00746 -0.00019 -0.00770 -0.08193 D2 3.10747 -0.00036 -0.02487 -0.00957 -0.03435 3.07313 D3 3.10582 -0.00003 -0.00533 -0.00197 -0.00734 3.09847 D4 0.00433 -0.00030 -0.02274 -0.01135 -0.03399 -0.02966 D5 0.02302 -0.00003 -0.00151 -0.00126 -0.00272 0.02030 D6 -3.10870 0.00001 0.00046 -0.00239 -0.00189 -3.11059 D7 3.12508 -0.00009 -0.00376 0.00057 -0.00315 3.12193 D8 -0.00665 -0.00005 -0.00179 -0.00055 -0.00232 -0.00897 D9 0.08608 0.00015 0.01456 -0.00010 0.01445 0.10053 D10 -2.99732 0.00033 0.01202 0.01399 0.02594 -2.97138 D11 -3.09717 0.00043 0.03243 0.00958 0.04205 -3.05512 D12 0.10261 0.00061 0.02989 0.02366 0.05355 0.15616 D13 -2.92718 0.00017 -0.04216 0.00349 -0.03867 -2.96585 D14 -0.01103 0.00005 0.01872 -0.00973 0.00912 -0.00190 D15 0.25692 -0.00009 -0.06039 -0.00629 -0.06681 0.19011 D16 -3.11011 -0.00021 0.00049 -0.01951 -0.01902 -3.12912 D17 -0.05133 -0.00011 -0.01389 0.00197 -0.01193 -0.06326 D18 3.11134 0.00001 -0.00812 0.00058 -0.00754 3.10380 D19 3.03490 -0.00037 -0.01139 -0.01191 -0.02335 3.01155 D20 -0.08561 -0.00026 -0.00562 -0.01331 -0.01896 -0.10457 D21 1.12789 0.00016 -0.00244 -0.02206 -0.02455 1.10334 D22 -0.04081 -0.00028 0.02298 -0.02710 -0.00406 -0.04487 D23 3.12222 -0.00031 0.01263 -0.02916 -0.01653 3.10569 D24 -1.95494 0.00038 -0.00492 -0.00768 -0.01266 -1.96760 D25 -3.12364 -0.00006 0.02050 -0.01272 0.00783 -3.11580 D26 0.03939 -0.00009 0.01015 -0.01478 -0.00464 0.03475 D27 -0.00070 -0.00006 0.00506 -0.00369 0.00137 0.00066 D28 -3.13006 0.00005 0.00678 -0.00229 0.00450 -3.12555 D29 3.11910 -0.00018 -0.00092 -0.00222 -0.00317 3.11593 D30 -0.01025 -0.00006 0.00080 -0.00082 -0.00003 -0.01028 D31 0.01657 0.00014 0.00302 0.00336 0.00640 0.02298 D32 -3.13478 0.00009 0.00107 0.00446 0.00558 -3.12920 D33 -3.13707 0.00002 0.00133 0.00196 0.00329 -3.13378 D34 -0.00524 -0.00002 -0.00061 0.00306 0.00246 -0.00277 D35 -1.44017 -0.00044 0.00086 0.02603 0.02696 -1.41321 D36 2.71727 -0.00064 0.00066 0.02111 0.02175 2.73901 D37 -1.24463 -0.00081 0.02509 -0.03380 -0.00855 -1.25318 D38 -0.96992 -0.00107 0.02146 -0.02682 -0.00553 -0.97545 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.102634 0.001800 NO RMS Displacement 0.028817 0.001200 NO Predicted change in Energy=-2.950303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576515 -1.544037 0.052295 2 6 0 -0.602714 -0.633508 0.626183 3 6 0 -0.890869 0.817977 0.520209 4 6 0 -2.179522 1.212494 -0.031756 5 6 0 -3.065463 0.303850 -0.505472 6 6 0 -2.747939 -1.104363 -0.473276 7 1 0 -1.352581 -2.606870 0.089524 8 1 0 -2.399573 2.275911 -0.073516 9 1 0 -4.014304 0.623868 -0.926026 10 1 0 -3.467593 -1.815937 -0.868933 11 8 0 1.660143 0.839277 -1.241212 12 6 0 0.524739 -1.138109 1.214441 13 1 0 1.208788 -0.533117 1.796660 14 1 0 0.687664 -2.211443 1.252592 15 6 0 0.015493 1.780871 0.837910 16 1 0 1.002359 1.570819 1.230234 17 1 0 -0.237518 2.828859 0.709714 18 8 0 3.415097 -0.071902 0.315042 19 16 0 2.366147 -0.334315 -0.688050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451448 0.000000 3 C 2.503630 1.483601 0.000000 4 C 2.822967 2.515339 1.456343 0.000000 5 C 2.437777 2.867824 2.458700 1.354597 0.000000 6 C 1.357119 2.456116 2.851511 2.426080 1.443926 7 H 1.086805 2.178179 3.482563 3.909742 3.429325 8 H 3.909636 3.490415 2.180428 1.086748 2.125799 9 H 3.405838 3.953389 3.447480 2.124293 1.086082 10 H 2.121029 3.441082 3.937858 3.395789 2.187992 11 O 4.222476 3.282801 3.100116 4.042907 4.812416 12 C 2.435288 1.368145 2.512405 3.793596 4.234016 13 H 3.438413 2.159082 2.804165 4.227400 4.926413 14 H 2.648141 2.132450 3.493643 4.646897 4.848036 15 C 3.769177 2.501246 1.359997 2.428470 3.671316 16 H 4.211943 2.792883 2.157596 3.441712 4.600551 17 H 4.620317 3.482575 2.122834 2.633209 3.981158 18 O 5.210798 4.068786 4.401741 5.750627 6.543095 19 S 4.190003 3.260501 3.660031 4.846282 5.472019 6 7 8 9 10 6 C 0.000000 7 H 2.126333 0.000000 8 H 3.421611 4.996431 0.000000 9 H 2.189850 4.307409 2.462392 0.000000 10 H 1.086638 2.453057 4.303089 2.500960 0.000000 11 O 4.878386 4.766896 4.461919 5.687274 5.786400 12 C 3.682383 2.635721 4.676106 5.318747 4.553966 13 H 4.597241 3.711520 4.940492 6.002693 5.533494 14 H 4.000952 2.381531 5.605884 5.907103 4.682249 15 C 4.204800 4.656606 2.628366 4.548559 5.289823 16 H 4.911546 4.929508 3.710803 5.541938 5.988079 17 H 4.813722 5.583471 2.365096 4.669233 5.873639 18 O 6.298448 5.404413 6.282801 7.564413 7.198255 19 S 5.176194 4.426971 5.468366 6.456385 6.021665 11 12 13 14 15 11 O 0.000000 12 C 3.351034 0.000000 13 H 3.363904 1.083014 0.000000 14 H 4.058531 1.086299 1.839663 0.000000 15 C 2.813223 2.986897 2.774472 4.069686 0.000000 16 H 2.660053 2.750757 2.188607 3.795398 1.082564 17 H 3.371300 4.070949 3.817870 5.153186 1.085692 18 O 2.516355 3.209344 2.697352 3.591035 3.906849 19 S 1.477075 2.767010 2.748233 3.179152 3.511146 16 17 18 19 16 H 0.000000 17 H 1.841440 0.000000 18 O 3.058989 4.681002 0.000000 19 S 3.028081 4.328798 1.474907 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 -1.670400 -1.516720 -0.007282 2 6 0 -0.698893 -0.634832 0.613320 3 6 0 -0.969556 0.822309 0.545823 4 6 0 -2.242545 1.247633 -0.019449 5 6 0 -3.128224 0.363625 -0.538136 6 6 0 -2.826251 -1.048365 -0.542468 7 1 0 -1.458461 -2.582619 0.002057 8 1 0 -2.450504 2.314209 -0.033220 9 1 0 -4.064934 0.706738 -0.967581 10 1 0 -3.545192 -1.739612 -0.973842 11 8 0 1.616683 0.868395 -1.162968 12 6 0 0.411045 -1.169485 1.208300 13 1 0 1.089493 -0.590002 1.822162 14 1 0 0.561862 -2.245229 1.217026 15 6 0 -0.059731 1.765021 0.910657 16 1 0 0.916723 1.532247 1.315991 17 1 0 -0.299054 2.819154 0.809380 18 8 0 3.330081 -0.108841 0.399503 19 16 0 2.298955 -0.329152 -0.631803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9184368 0.5998263 0.5439104 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 665.2400157623 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= 4.79D-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= 0.999976 0.005814 0.002952 -0.002284 Ang= 0.79 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) = -858.200518187 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0067 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 0.000562276 0.000242117 0.000192623 2 6 -0.001396443 -0.000035836 0.000357095 3 6 -0.000223867 0.000623183 -0.000176755 4 6 0.000275507 -0.000046731 0.000194355 5 6 -0.000009942 -0.000395741 -0.000043699 6 6 -0.000333535 0.000391879 -0.000164384 7 1 -0.000037968 -0.000080092 -0.000055072 8 1 -0.000013392 0.000045735 -0.000043644 9 1 -0.000025927 0.000050549 0.000069116 10 1 -0.000009237 -0.000045605 -0.000016741 11 8 0.000608595 0.000059577 -0.000515398 12 6 0.001047769 -0.000044189 -0.000245791 13 1 -0.000485875 -0.000093197 0.000386608 14 1 0.000103754 0.000150139 -0.000095761 15 6 -0.001748958 -0.000588007 0.000581887 16 1 -0.000098515 0.000316195 0.000130272 17 1 0.000500979 0.000192471 -0.000072117 18 8 0.001262941 0.000145549 -0.000063002 19 16 0.000021839 -0.000887996 -0.000419593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748958 RMS 0.000468987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344421 RMS 0.000527762 Search for a local minimum. Step number 13 out of a maximum of 97 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 11 12 13 DE= -3.62D-04 DEPred=-2.95D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.1493D+00 5.7558D-01 Trust test= 1.23D+00 RLast= 1.92D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00309 0.01171 0.01635 0.01693 0.01868 Eigenvalues --- 0.01952 0.02028 0.02041 0.02074 0.02226 Eigenvalues --- 0.02388 0.02756 0.03139 0.03171 0.05725 Eigenvalues --- 0.07563 0.09942 0.15306 0.15773 0.15957 Eigenvalues --- 0.15995 0.15999 0.16020 0.16192 0.19708 Eigenvalues --- 0.20426 0.22000 0.22520 0.23599 0.26896 Eigenvalues --- 0.28517 0.33809 0.34389 0.34752 0.34821 Eigenvalues --- 0.34918 0.35090 0.35440 0.35549 0.35700 Eigenvalues --- 0.35789 0.36846 0.38047 0.45277 0.46952 Eigenvalues --- 0.51666 0.53343 0.54654 0.65738 0.81885 Eigenvalues --- 1.01464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.18313486D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38377 -0.38377 Iteration 1 RMS(Cart)= 0.01800971 RMS(Int)= 0.00011889 Iteration 2 RMS(Cart)= 0.00015531 RMS(Int)= 0.00003896 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74284 -0.00031 0.00398 -0.00089 0.00309 2.74593 R2 2.56458 0.00032 -0.00171 0.00046 -0.00125 2.56333 R3 2.05376 0.00007 0.00015 0.00014 0.00028 2.05405 R4 2.80360 -0.00028 0.00408 0.00062 0.00471 2.80830 R5 2.58542 0.00056 -0.00477 0.00150 -0.00328 2.58214 R6 2.75209 -0.00022 0.00081 -0.00071 0.00010 2.75219 R7 2.57002 -0.00026 -0.00171 -0.00093 -0.00263 2.56739 R8 2.55982 0.00012 -0.00057 -0.00004 -0.00061 2.55921 R9 2.05366 0.00005 0.00010 0.00007 0.00017 2.05383 R10 2.72862 -0.00027 0.00169 -0.00036 0.00132 2.72995 R11 2.05240 0.00001 0.00003 0.00000 0.00003 2.05243 R12 2.05345 0.00004 0.00006 0.00005 0.00011 2.05356 R13 5.31622 0.00171 0.04574 0.02122 0.06693 5.38315 R14 5.02677 0.00020 0.02209 0.00717 0.02927 5.05604 R15 2.79127 0.00102 0.00008 -0.00005 0.00003 2.79130 R16 2.04660 -0.00015 -0.00041 0.00010 -0.00031 2.04629 R17 2.05281 -0.00014 -0.00035 -0.00019 -0.00054 2.05226 R18 2.04575 0.00035 -0.00083 0.00056 -0.00025 2.04550 R19 2.05166 0.00008 0.00014 0.00034 0.00047 2.05213 R20 2.78717 0.00088 0.00117 0.00014 0.00130 2.78847 A1 2.12822 -0.00005 0.00101 -0.00033 0.00068 2.12890 A2 2.05071 0.00010 -0.00107 0.00047 -0.00059 2.05012 A3 2.10360 -0.00005 0.00005 -0.00019 -0.00013 2.10347 A4 2.04338 0.00010 -0.00197 -0.00019 -0.00220 2.04119 A5 2.08463 0.00039 -0.00044 0.00043 -0.00006 2.08457 A6 2.15509 -0.00050 0.00266 -0.00037 0.00226 2.15734 A7 2.05326 0.00001 -0.00039 0.00009 -0.00032 2.05295 A8 2.14904 -0.00003 -0.00229 -0.00048 -0.00277 2.14627 A9 2.07882 0.00003 0.00244 0.00051 0.00294 2.08176 A10 2.12886 0.00001 0.00068 -0.00032 0.00034 2.12920 A11 2.04746 0.00002 -0.00029 0.00019 -0.00010 2.04736 A12 2.10658 -0.00003 -0.00042 0.00015 -0.00027 2.10631 A13 2.09737 -0.00002 0.00029 0.00014 0.00042 2.09779 A14 2.10499 -0.00005 -0.00063 -0.00026 -0.00088 2.10410 A15 2.08073 0.00007 0.00032 0.00012 0.00044 2.08117 A16 2.11112 -0.00006 -0.00004 0.00006 0.00001 2.11113 A17 2.09499 0.00001 -0.00030 -0.00001 -0.00031 2.09468 A18 2.07703 0.00006 0.00034 -0.00004 0.00030 2.07733 A19 1.84273 0.00234 -0.00212 0.00580 0.00369 1.84642 A20 1.55955 0.00202 0.00366 0.00965 0.01330 1.57285 A21 2.14792 -0.00026 -0.00031 -0.00068 -0.00114 2.14678 A22 2.09800 0.00017 -0.00060 0.00070 -0.00004 2.09796 A23 2.02455 0.00003 0.00384 -0.00029 0.00340 2.02795 A24 1.55079 0.00148 0.00660 0.00467 0.01127 1.56206 A25 2.15894 0.00030 0.00171 -0.00021 0.00150 2.16044 A26 2.09501 -0.00029 -0.00077 0.00244 0.00165 2.09666 A27 1.95202 -0.00083 -0.00073 -0.00225 -0.00300 1.94901 A28 2.02921 -0.00001 -0.00089 -0.00221 -0.00313 2.02608 A29 2.04123 0.00020 0.00261 0.00206 0.00467 2.04589 D1 -0.08193 -0.00016 -0.00296 -0.00628 -0.00925 -0.09118 D2 3.07313 -0.00002 -0.01318 0.00374 -0.00942 3.06370 D3 3.09847 -0.00011 -0.00282 -0.00512 -0.00794 3.09053 D4 -0.02966 0.00004 -0.01304 0.00490 -0.00811 -0.03777 D5 0.02030 0.00003 -0.00104 0.00221 0.00119 0.02150 D6 -3.11059 0.00005 -0.00073 0.00186 0.00115 -3.10945 D7 3.12193 -0.00002 -0.00121 0.00103 -0.00017 3.12176 D8 -0.00897 0.00000 -0.00089 0.00067 -0.00021 -0.00918 D9 0.10053 0.00019 0.00555 0.00634 0.01188 0.11241 D10 -2.97138 0.00019 0.00996 0.00427 0.01420 -2.95718 D11 -3.05512 0.00005 0.01614 -0.00412 0.01204 -3.04308 D12 0.15616 0.00005 0.02055 -0.00618 0.01436 0.17052 D13 -2.96585 0.00044 -0.01484 0.00148 -0.01335 -2.97920 D14 -0.00190 0.00005 0.00350 -0.00045 0.00308 0.00118 D15 0.19011 0.00059 -0.02564 0.01217 -0.01349 0.17662 D16 -3.12912 0.00020 -0.00730 0.01025 0.00294 -3.12619 D17 -0.06326 -0.00009 -0.00458 -0.00255 -0.00714 -0.07039 D18 3.10380 -0.00004 -0.00289 -0.00301 -0.00590 3.09790 D19 3.01155 -0.00009 -0.00896 -0.00061 -0.00960 3.00195 D20 -0.10457 -0.00004 -0.00728 -0.00107 -0.00837 -0.11294 D21 1.10334 0.00017 -0.00942 -0.00184 -0.01129 1.09205 D22 -0.04487 0.00002 -0.00156 0.00222 0.00068 -0.04418 D23 3.10569 0.00004 -0.00634 -0.00097 -0.00730 3.09839 D24 -1.96760 0.00017 -0.00486 -0.00391 -0.00880 -1.97640 D25 -3.11580 0.00002 0.00301 0.00015 0.00317 -3.11263 D26 0.03475 0.00004 -0.00178 -0.00304 -0.00481 0.02994 D27 0.00066 -0.00005 0.00052 -0.00167 -0.00115 -0.00049 D28 -3.12555 -0.00001 0.00173 -0.00151 0.00023 -3.12533 D29 3.11593 -0.00009 -0.00121 -0.00119 -0.00242 3.11351 D30 -0.01028 -0.00006 -0.00001 -0.00103 -0.00105 -0.01133 D31 0.02298 0.00008 0.00246 0.00197 0.00444 0.02742 D32 -3.12920 0.00005 0.00214 0.00233 0.00448 -3.12472 D33 -3.13378 0.00004 0.00126 0.00181 0.00307 -3.13071 D34 -0.00277 0.00002 0.00095 0.00216 0.00311 0.00034 D35 -1.41321 -0.00087 0.01035 0.01230 0.02267 -1.39053 D36 2.73901 -0.00104 0.00835 0.00797 0.01634 2.75535 D37 -1.25318 -0.00098 -0.00328 -0.01866 -0.02178 -1.27496 D38 -0.97545 -0.00130 -0.00212 -0.01635 -0.01863 -0.99407 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.081903 0.001800 NO RMS Displacement 0.018085 0.001200 NO Predicted change in Energy=-8.796374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572634 -1.540839 0.046027 2 6 0 -0.605304 -0.628198 0.631526 3 6 0 -0.900179 0.824510 0.525909 4 6 0 -2.192336 1.213207 -0.022116 5 6 0 -3.072555 0.301715 -0.500092 6 6 0 -2.745307 -1.105191 -0.478399 7 1 0 -1.341681 -2.602569 0.075362 8 1 0 -2.419365 2.275453 -0.058341 9 1 0 -4.023780 0.618810 -0.917507 10 1 0 -3.459020 -1.818757 -0.881324 11 8 0 1.696826 0.839035 -1.248434 12 6 0 0.517165 -1.130735 1.227005 13 1 0 1.200116 -0.522216 1.806529 14 1 0 0.684178 -2.203297 1.260719 15 6 0 0.005745 1.787514 0.838522 16 1 0 0.995417 1.580252 1.224855 17 1 0 -0.245301 2.835705 0.706071 18 8 0 3.440619 -0.115243 0.301314 19 16 0 2.383235 -0.348832 -0.701063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453083 0.000000 3 C 2.505465 1.486091 0.000000 4 C 2.823729 2.517278 1.456395 0.000000 5 C 2.437830 2.869255 2.458701 1.354276 0.000000 6 C 1.356456 2.457451 2.852520 2.426713 1.444627 7 H 1.086955 2.179383 3.484650 3.910660 3.429568 8 H 3.910490 3.492553 2.180484 1.086841 2.125428 9 H 3.405966 3.954809 3.447121 2.123492 1.086100 10 H 2.120300 3.442360 3.938887 3.396400 2.188857 11 O 4.246033 3.314637 3.145304 4.095051 4.857543 12 C 2.435191 1.366410 2.514634 3.794175 4.233305 13 H 3.438764 2.156712 2.804443 4.226626 4.924945 14 H 2.647173 2.130630 3.495390 4.646773 4.846502 15 C 3.767926 2.500379 1.358603 2.429421 3.670888 16 H 4.210193 2.791343 2.157071 3.442590 4.599836 17 H 4.620780 3.483358 2.122788 2.636987 3.983629 18 O 5.218257 4.091657 4.447034 5.796514 6.575526 19 S 4.198562 3.284083 3.696350 4.882293 5.498113 6 7 8 9 10 6 C 0.000000 7 H 2.125784 0.000000 8 H 3.422198 4.997438 0.000000 9 H 2.190774 4.307752 2.461053 0.000000 10 H 1.086698 2.452087 4.303573 2.502398 0.000000 11 O 4.909736 4.778033 4.519143 5.734401 5.812175 12 C 3.681410 2.635885 4.677333 5.317897 4.552854 13 H 4.596424 3.712889 4.940176 6.000950 5.532913 14 H 3.998966 2.380881 5.606345 5.905407 4.679990 15 C 4.203606 4.655191 2.631275 4.548250 5.288446 16 H 4.909754 4.927409 3.713574 5.541338 5.985922 17 H 4.814941 5.583428 2.371658 4.671994 5.874677 18 O 6.312973 5.395206 6.339101 7.598791 7.204555 19 S 5.188796 4.422349 5.510439 6.483288 6.027032 11 12 13 14 15 11 O 0.000000 12 C 3.376298 0.000000 13 H 3.381201 1.082850 0.000000 14 H 4.071497 1.086011 1.841232 0.000000 15 C 2.848641 2.988085 2.774602 4.070025 0.000000 16 H 2.675544 2.752849 2.191031 3.796499 1.082433 17 H 3.402740 4.072514 3.817836 5.153941 1.085942 18 O 2.520551 3.230280 2.729680 3.588649 3.963262 19 S 1.477091 2.794823 2.778102 3.189738 3.547782 16 17 18 19 16 H 0.000000 17 H 1.839750 0.000000 18 O 3.115549 4.738980 0.000000 19 S 3.058850 4.362396 1.475597 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 -1.662048 -1.519722 -0.008005 2 6 0 -0.705892 -0.625309 0.622265 3 6 0 -0.992262 0.830786 0.543227 4 6 0 -2.268880 1.237963 -0.027334 5 6 0 -3.140612 0.341811 -0.547966 6 6 0 -2.819617 -1.066698 -0.550939 7 1 0 -1.436131 -2.582890 0.002313 8 1 0 -2.490702 2.301789 -0.044429 9 1 0 -4.079929 0.672826 -0.981243 10 1 0 -3.525967 -1.767478 -0.987849 11 8 0 1.647955 0.874546 -1.165656 12 6 0 0.399462 -1.146619 1.233416 13 1 0 1.070263 -0.554807 1.843620 14 1 0 0.561307 -2.220425 1.246281 15 6 0 -0.090529 1.782148 0.900424 16 1 0 0.888431 1.561480 1.306141 17 1 0 -0.334031 2.834260 0.786238 18 8 0 3.348986 -0.123314 0.404041 19 16 0 2.315844 -0.328798 -0.629293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9074683 0.5932012 0.5388007 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 663.3292479796 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= 4.83D-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= 0.999990 0.003646 0.001863 -0.001767 Ang= 0.51 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) = -858.200647592 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0067 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 0.001017323 0.000261006 0.000716492 2 6 -0.002561008 0.000437027 -0.000647968 3 6 0.000457535 -0.000890355 -0.000213985 4 6 0.000186567 0.000176055 0.000110363 5 6 0.000007055 -0.000409946 -0.000066459 6 6 -0.000522720 0.000482330 -0.000226556 7 1 -0.000069961 -0.000016287 0.000000216 8 1 0.000024512 0.000008347 -0.000026928 9 1 -0.000030466 -0.000032044 0.000031461 10 1 -0.000014376 0.000028518 -0.000025683 11 8 0.000965949 -0.000571126 0.000218450 12 6 0.001308512 0.000032856 -0.000506801 13 1 -0.000209931 -0.000129252 0.000553878 14 1 0.000204864 0.000014592 0.000138009 15 6 -0.001335624 0.000661988 0.000466434 16 1 0.000021690 -0.000036267 0.000054521 17 1 0.000201926 0.000064425 0.000187316 18 8 0.000035390 0.000190252 -0.001033584 19 16 0.000312763 -0.000272119 0.000270826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561008 RMS 0.000565594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001720768 RMS 0.000424609 Search for a local minimum. Step number 14 out of a maximum of 97 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 11 12 13 14 DE= -1.29D-04 DEPred=-8.80D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-02 DXNew= 2.1493D+00 2.9063D-01 Trust test= 1.47D+00 RLast= 9.69D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00320 0.00821 0.01612 0.01659 0.01864 Eigenvalues --- 0.01940 0.02027 0.02043 0.02075 0.02229 Eigenvalues --- 0.02390 0.02755 0.03124 0.03210 0.05695 Eigenvalues --- 0.07121 0.09332 0.15201 0.15796 0.15994 Eigenvalues --- 0.15999 0.16006 0.16016 0.16209 0.18365 Eigenvalues --- 0.21400 0.22000 0.22696 0.23750 0.27420 Eigenvalues --- 0.27963 0.33767 0.34379 0.34750 0.34814 Eigenvalues --- 0.34913 0.35089 0.35510 0.35563 0.35706 Eigenvalues --- 0.35866 0.36812 0.37992 0.44392 0.47697 Eigenvalues --- 0.51672 0.53064 0.54744 0.65258 0.85717 Eigenvalues --- 1.02951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.73368213D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.19093 -1.34558 0.15464 Iteration 1 RMS(Cart)= 0.02588928 RMS(Int)= 0.00036282 Iteration 2 RMS(Cart)= 0.00042892 RMS(Int)= 0.00003302 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00003302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74593 -0.00078 0.00208 -0.00121 0.00086 2.74679 R2 2.56333 0.00053 -0.00080 0.00078 -0.00002 2.56331 R3 2.05405 0.00000 0.00028 -0.00013 0.00015 2.05420 R4 2.80830 -0.00090 0.00396 -0.00197 0.00198 2.81029 R5 2.58214 0.00118 -0.00198 0.00099 -0.00099 2.58115 R6 2.75219 -0.00008 -0.00021 0.00015 -0.00007 2.75212 R7 2.56739 0.00020 -0.00245 0.00062 -0.00183 2.56556 R8 2.55921 0.00015 -0.00049 0.00051 0.00002 2.55923 R9 2.05383 0.00000 0.00017 -0.00008 0.00009 2.05392 R10 2.72995 -0.00036 0.00090 -0.00062 0.00029 2.73023 R11 2.05243 0.00001 0.00003 0.00003 0.00006 2.05249 R12 2.05356 0.00000 0.00011 -0.00004 0.00007 2.05363 R13 5.38315 0.00113 0.06128 0.01256 0.07383 5.45698 R14 5.05604 0.00014 0.02596 -0.00049 0.02547 5.08152 R15 2.79130 -0.00005 0.00000 0.00038 0.00038 2.79168 R16 2.04629 0.00009 -0.00020 0.00050 0.00030 2.04659 R17 2.05226 0.00002 -0.00051 0.00012 -0.00038 2.05188 R18 2.04550 0.00039 0.00004 0.00011 0.00018 2.04568 R19 2.05213 -0.00001 0.00051 -0.00022 0.00029 2.05243 R20 2.78847 -0.00065 0.00108 -0.00049 0.00059 2.78907 A1 2.12890 -0.00014 0.00040 -0.00011 0.00028 2.12918 A2 2.05012 0.00014 -0.00028 0.00049 0.00022 2.05033 A3 2.10347 0.00001 -0.00018 -0.00028 -0.00046 2.10301 A4 2.04119 0.00038 -0.00182 0.00099 -0.00084 2.04035 A5 2.08457 0.00039 0.00011 0.00170 0.00183 2.08640 A6 2.15734 -0.00077 0.00161 -0.00259 -0.00096 2.15639 A7 2.05295 0.00000 -0.00022 0.00042 0.00019 2.05313 A8 2.14627 0.00023 -0.00238 -0.00147 -0.00384 2.14243 A9 2.08176 -0.00023 0.00252 0.00100 0.00353 2.08529 A10 2.12920 -0.00006 0.00013 -0.00023 -0.00010 2.12910 A11 2.04736 0.00002 0.00000 0.00016 0.00016 2.04752 A12 2.10631 0.00004 -0.00015 0.00010 -0.00005 2.10626 A13 2.09779 -0.00007 0.00038 -0.00012 0.00027 2.09806 A14 2.10410 0.00007 -0.00080 0.00028 -0.00052 2.10358 A15 2.08117 0.00000 0.00040 -0.00013 0.00027 2.08144 A16 2.11113 -0.00009 0.00003 0.00000 0.00003 2.11116 A17 2.09468 0.00008 -0.00025 0.00009 -0.00016 2.09452 A18 2.07733 0.00001 0.00022 -0.00008 0.00014 2.07746 A19 1.84642 0.00172 0.00525 0.00795 0.01318 1.85959 A20 1.57285 0.00143 0.01436 0.01271 0.02710 1.59995 A21 2.14678 -0.00008 -0.00123 -0.00107 -0.00227 2.14450 A22 2.09796 0.00026 0.00019 -0.00004 0.00018 2.09814 A23 2.02795 -0.00024 0.00250 -0.00115 0.00138 2.02933 A24 1.56206 0.00046 0.01077 0.00310 0.01383 1.57589 A25 2.16044 -0.00006 0.00110 -0.00148 -0.00037 2.16007 A26 2.09666 -0.00010 0.00228 0.00153 0.00379 2.10045 A27 1.94901 -0.00008 -0.00328 0.00058 -0.00277 1.94625 A28 2.02608 0.00017 -0.00337 -0.00005 -0.00345 2.02264 A29 2.04589 -0.00070 0.00451 -0.00153 0.00297 2.04887 D1 -0.09118 -0.00001 -0.00983 0.00903 -0.00079 -0.09198 D2 3.06370 0.00008 -0.00591 0.00199 -0.00394 3.05977 D3 3.09053 -0.00002 -0.00832 0.00639 -0.00193 3.08861 D4 -0.03777 0.00007 -0.00440 -0.00065 -0.00507 -0.04283 D5 0.02150 -0.00001 0.00184 -0.00270 -0.00086 0.02064 D6 -3.10945 -0.00001 0.00166 -0.00349 -0.00183 -3.11127 D7 3.12176 0.00000 0.00029 0.00004 0.00032 3.12209 D8 -0.00918 0.00000 0.00010 -0.00075 -0.00065 -0.00983 D9 0.11241 0.00001 0.01191 -0.01000 0.00191 0.11432 D10 -2.95718 -0.00001 0.01290 -0.00917 0.00373 -2.95344 D11 -3.04308 -0.00007 0.00783 -0.00260 0.00522 -3.03787 D12 0.17052 -0.00010 0.00882 -0.00177 0.00704 0.17755 D13 -2.97920 0.00045 -0.00992 0.01427 0.00435 -2.97486 D14 0.00118 -0.00005 0.00226 -0.00308 -0.00083 0.00035 D15 0.17662 0.00054 -0.00574 0.00671 0.00098 0.17760 D16 -3.12619 0.00004 0.00644 -0.01064 -0.00419 -3.13038 D17 -0.07039 0.00001 -0.00665 0.00519 -0.00147 -0.07186 D18 3.09790 0.00000 -0.00586 0.00417 -0.00170 3.09620 D19 3.00195 0.00005 -0.00782 0.00429 -0.00354 2.99841 D20 -0.11294 0.00005 -0.00703 0.00327 -0.00377 -0.11671 D21 1.09205 -0.00010 -0.00965 -0.00844 -0.01813 1.07393 D22 -0.04418 0.00010 0.00144 -0.00382 -0.00238 -0.04656 D23 3.09839 0.00007 -0.00614 -0.00538 -0.01149 3.08689 D24 -1.97640 -0.00014 -0.00852 -0.00757 -0.01614 -1.99253 D25 -3.11263 0.00006 0.00256 -0.00296 -0.00039 -3.11302 D26 0.02994 0.00003 -0.00501 -0.00452 -0.00950 0.02043 D27 -0.00049 0.00000 -0.00158 0.00135 -0.00023 -0.00072 D28 -3.12533 -0.00002 -0.00043 -0.00078 -0.00120 -3.12653 D29 3.11351 0.00000 -0.00240 0.00240 0.00001 3.11352 D30 -0.01133 -0.00002 -0.00124 0.00028 -0.00096 -0.01229 D31 0.02742 0.00000 0.00430 -0.00283 0.00147 0.02889 D32 -3.12472 0.00000 0.00448 -0.00205 0.00243 -3.12229 D33 -3.13071 0.00002 0.00315 -0.00073 0.00242 -3.12829 D34 0.00034 0.00002 0.00333 0.00005 0.00338 0.00372 D35 -1.39053 -0.00067 0.02283 0.01816 0.04100 -1.34953 D36 2.75535 -0.00075 0.01609 0.01489 0.03102 2.78637 D37 -1.27496 -0.00087 -0.02462 -0.02368 -0.04811 -1.32307 D38 -0.99407 -0.00109 -0.02133 -0.01973 -0.04125 -1.03532 Item Value Threshold Converged? Maximum Force 0.001721 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.141112 0.001800 NO RMS Displacement 0.026110 0.001200 NO Predicted change in Energy=-8.201739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569602 -1.536393 0.041221 2 6 0 -0.608253 -0.619434 0.630939 3 6 0 -0.913808 0.832475 0.530044 4 6 0 -2.209316 1.213876 -0.015097 5 6 0 -3.083036 0.297816 -0.496284 6 6 0 -2.745290 -1.106851 -0.481457 7 1 0 -1.331076 -2.596672 0.064866 8 1 0 -2.444587 2.274536 -0.046299 9 1 0 -4.037388 0.609964 -0.910359 10 1 0 -3.453080 -1.823753 -0.888990 11 8 0 1.749874 0.844904 -1.238185 12 6 0 0.515641 -1.114602 1.228696 13 1 0 1.189487 -0.500671 1.813439 14 1 0 0.689666 -2.185834 1.262700 15 6 0 -0.010806 1.796604 0.843435 16 1 0 0.979992 1.590813 1.227934 17 1 0 -0.258227 2.845329 0.707180 18 8 0 3.482831 -0.189916 0.276055 19 16 0 2.402815 -0.371867 -0.713274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453538 0.000000 3 C 2.506102 1.487139 0.000000 4 C 2.824250 2.518292 1.456361 0.000000 5 C 2.437974 2.869936 2.458609 1.354287 0.000000 6 C 1.356445 2.458034 2.852796 2.427043 1.444778 7 H 1.087035 2.179996 3.485620 3.911263 3.429623 8 H 3.911066 3.493685 2.180595 1.086887 2.125446 9 H 3.406219 3.955501 3.446886 2.123217 1.086132 10 H 2.120226 3.442907 3.939175 3.396738 2.189111 11 O 4.280932 3.346441 3.197185 4.160201 4.920034 12 C 2.436440 1.365885 2.514468 3.793972 4.233315 13 H 3.438902 2.155059 2.801470 4.223160 4.922078 14 H 2.649165 2.130100 3.495440 4.647031 4.847249 15 C 3.765934 2.497866 1.357634 2.431068 3.671485 16 H 4.205727 2.786416 2.156063 3.443675 4.599235 17 H 4.621980 3.483233 2.124322 2.643874 3.989698 18 O 5.234045 4.128849 4.521088 5.869919 6.629103 19 S 4.207788 3.306769 3.741158 4.926843 5.530833 6 7 8 9 10 6 C 0.000000 7 H 2.125567 0.000000 8 H 3.422508 4.998093 0.000000 9 H 2.191103 4.307866 2.460571 0.000000 10 H 1.086736 2.451560 4.303853 2.502969 0.000000 11 O 4.958678 4.799442 4.588893 5.801298 5.857849 12 C 3.682167 2.638445 4.677052 5.317871 4.553924 13 H 4.595266 3.715368 4.936283 5.997734 5.532367 14 H 4.000652 2.384742 5.606418 5.906244 4.682223 15 C 4.202712 4.652972 2.635021 4.549425 5.287487 16 H 4.906846 4.922275 3.717377 5.541522 5.982704 17 H 4.818513 5.583811 2.381954 4.679246 5.878364 18 O 6.340669 5.386165 6.427420 7.655134 7.220361 19 S 5.205470 4.415563 5.562877 6.517595 6.035756 11 12 13 14 15 11 O 0.000000 12 C 3.383563 0.000000 13 H 3.381866 1.083007 0.000000 14 H 4.069870 1.085808 1.841985 0.000000 15 C 2.887710 2.983403 2.767505 4.065249 0.000000 16 H 2.689022 2.744976 2.181974 3.787949 1.082530 17 H 3.437821 4.068403 3.809908 5.149728 1.086097 18 O 2.523275 3.250660 2.778408 3.571964 4.058779 19 S 1.477293 2.807904 2.805892 3.182739 3.598774 16 17 18 19 16 H 0.000000 17 H 1.837983 0.000000 18 O 3.215785 4.836744 0.000000 19 S 3.105611 4.410122 1.475911 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 -1.651102 -1.525009 0.001241 2 6 0 -0.713321 -0.608650 0.628638 3 6 0 -1.024774 0.842411 0.533767 4 6 0 -2.305944 1.221877 -0.045538 5 6 0 -3.159349 0.305793 -0.561854 6 6 0 -2.813470 -1.096935 -0.551566 7 1 0 -1.406797 -2.584051 0.020967 8 1 0 -2.546774 2.281399 -0.072718 9 1 0 -4.102963 0.616644 -1.000768 10 1 0 -3.504436 -1.813671 -0.987286 11 8 0 1.689889 0.889180 -1.154548 12 6 0 0.395464 -1.103442 1.254272 13 1 0 1.047902 -0.491735 1.865045 14 1 0 0.575059 -2.173927 1.282329 15 6 0 -0.137438 1.808500 0.883735 16 1 0 0.842820 1.604525 1.295268 17 1 0 -0.387232 2.857123 0.751070 18 8 0 3.383719 -0.151278 0.399576 19 16 0 2.334573 -0.329174 -0.623144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9032359 0.5847043 0.5313000 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 661.2092911239 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= 4.84D-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= 0.999976 0.005998 0.002090 -0.002766 Ang= 0.79 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) = -858.200777566 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0067 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 0.001154539 0.000180597 0.000557312 2 6 -0.002886257 0.000582946 -0.000535493 3 6 0.001009548 -0.001584213 -0.000483439 4 6 0.000066635 0.000299048 -0.000059038 5 6 0.000066003 -0.000163683 0.000042926 6 6 -0.000329751 0.000343402 -0.000203663 7 1 -0.000062366 0.000022787 0.000053398 8 1 0.000048252 -0.000012099 -0.000018641 9 1 -0.000001752 -0.000072063 -0.000014588 10 1 -0.000035697 0.000054353 0.000055425 11 8 0.000960735 -0.001145416 0.000746080 12 6 0.000875871 -0.000195650 -0.000314380 13 1 0.000152872 -0.000192469 0.000250145 14 1 0.000302791 -0.000082148 0.000171568 15 6 -0.000652443 0.001663288 0.000191490 16 1 -0.000011148 -0.000231949 -0.000157946 17 1 -0.000288501 -0.000059454 0.000496703 18 8 -0.000883060 0.000098245 -0.001523525 19 16 0.000513728 0.000494479 0.000745664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886257 RMS 0.000682875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001654453 RMS 0.000402037 Search for a local minimum. Step number 15 out of a maximum of 97 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 11 12 13 14 15 DE= -1.30D-04 DEPred=-8.20D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.1493D+00 3.6755D-01 Trust test= 1.58D+00 RLast= 1.23D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00289 0.00559 0.01587 0.01655 0.01841 Eigenvalues --- 0.01979 0.02027 0.02050 0.02073 0.02229 Eigenvalues --- 0.02391 0.02758 0.03001 0.03201 0.05168 Eigenvalues --- 0.06849 0.09457 0.15161 0.15805 0.15990 Eigenvalues --- 0.15995 0.16000 0.16047 0.16194 0.17526 Eigenvalues --- 0.21999 0.22141 0.23148 0.24345 0.26957 Eigenvalues --- 0.29240 0.33731 0.34400 0.34749 0.34808 Eigenvalues --- 0.34912 0.35086 0.35543 0.35597 0.35680 Eigenvalues --- 0.36051 0.36738 0.38048 0.43055 0.47170 Eigenvalues --- 0.51682 0.52516 0.54023 0.63847 0.89086 Eigenvalues --- 1.03783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.79351330D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67674 -0.16719 -0.83855 0.32900 Iteration 1 RMS(Cart)= 0.02506770 RMS(Int)= 0.00035766 Iteration 2 RMS(Cart)= 0.00038845 RMS(Int)= 0.00003950 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00003949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74679 -0.00093 -0.00125 -0.00045 -0.00171 2.74508 R2 2.56331 0.00037 0.00082 -0.00026 0.00056 2.56386 R3 2.05420 -0.00003 0.00012 -0.00011 0.00001 2.05421 R4 2.81029 -0.00061 0.00024 0.00015 0.00039 2.81067 R5 2.58115 0.00131 0.00175 -0.00058 0.00117 2.58232 R6 2.75212 -0.00001 -0.00069 0.00106 0.00037 2.75249 R7 2.56556 0.00046 -0.00112 0.00011 -0.00101 2.56455 R8 2.55923 -0.00002 0.00019 -0.00034 -0.00014 2.55909 R9 2.05392 -0.00002 0.00006 -0.00005 0.00001 2.05393 R10 2.73023 -0.00026 -0.00058 0.00044 -0.00013 2.73010 R11 2.05249 -0.00001 0.00003 -0.00001 0.00002 2.05252 R12 2.05363 -0.00003 0.00005 -0.00007 -0.00001 2.05362 R13 5.45698 0.00045 0.04486 0.03615 0.08100 5.53798 R14 5.08152 0.00004 0.01322 0.01600 0.02921 5.11073 R15 2.79168 -0.00093 0.00020 -0.00170 -0.00150 2.79018 R16 2.04659 0.00012 0.00039 -0.00002 0.00038 2.04696 R17 2.05188 0.00013 -0.00024 0.00023 -0.00001 2.05187 R18 2.04568 0.00018 0.00071 -0.00038 0.00036 2.04604 R19 2.05243 -0.00005 0.00032 -0.00033 0.00000 2.05242 R20 2.78907 -0.00165 0.00007 -0.00156 -0.00150 2.78757 A1 2.12918 -0.00015 -0.00033 -0.00006 -0.00040 2.12878 A2 2.05033 0.00010 0.00076 -0.00007 0.00069 2.05102 A3 2.10301 0.00005 -0.00042 0.00008 -0.00034 2.10267 A4 2.04035 0.00039 0.00000 0.00054 0.00057 2.04091 A5 2.08640 -0.00019 0.00159 -0.00113 0.00051 2.08691 A6 2.15639 -0.00021 -0.00178 0.00062 -0.00111 2.15527 A7 2.05313 -0.00008 0.00030 -0.00048 -0.00018 2.05295 A8 2.14243 0.00089 -0.00205 0.00273 0.00069 2.14312 A9 2.08529 -0.00081 0.00180 -0.00209 -0.00027 2.08501 A10 2.12910 -0.00007 -0.00048 0.00001 -0.00046 2.12864 A11 2.04752 0.00000 0.00031 -0.00020 0.00011 2.04762 A12 2.10626 0.00007 0.00019 0.00017 0.00036 2.10662 A13 2.09806 -0.00005 0.00014 0.00003 0.00019 2.09825 A14 2.10358 0.00010 -0.00026 0.00036 0.00009 2.10367 A15 2.08144 -0.00005 0.00013 -0.00039 -0.00027 2.08117 A16 2.11116 -0.00004 0.00006 0.00011 0.00017 2.11133 A17 2.09452 0.00007 -0.00001 0.00005 0.00004 2.09456 A18 2.07746 -0.00003 -0.00005 -0.00017 -0.00022 2.07725 A19 1.85959 0.00091 0.01261 0.00032 0.01285 1.87245 A20 1.59995 0.00077 0.02198 0.00565 0.02771 1.62766 A21 2.14450 0.00016 -0.00185 0.00086 -0.00087 2.14364 A22 2.09814 0.00026 0.00062 0.00091 0.00165 2.09979 A23 2.02933 -0.00043 -0.00062 -0.00101 -0.00151 2.02783 A24 1.57589 -0.00049 0.00945 -0.00310 0.00630 1.58219 A25 2.16007 -0.00024 -0.00095 -0.00112 -0.00207 2.15800 A26 2.10045 -0.00006 0.00407 -0.00079 0.00325 2.10370 A27 1.94625 0.00072 -0.00278 0.00947 0.00662 1.95287 A28 2.02264 0.00029 -0.00317 0.00189 -0.00128 2.02136 A29 2.04887 -0.00079 0.00215 -0.00078 0.00137 2.05023 D1 -0.09198 0.00001 -0.00272 0.00141 -0.00129 -0.09326 D2 3.05977 0.00019 0.00384 -0.00150 0.00232 3.06209 D3 3.08861 0.00001 -0.00293 0.00304 0.00011 3.08872 D4 -0.04283 0.00018 0.00362 0.00013 0.00372 -0.03911 D5 0.02064 0.00002 0.00092 -0.00033 0.00057 0.02121 D6 -3.11127 0.00002 -0.00003 0.00134 0.00129 -3.10998 D7 3.12209 0.00002 0.00117 -0.00201 -0.00085 3.12124 D8 -0.00983 0.00003 0.00022 -0.00034 -0.00013 -0.00995 D9 0.11432 -0.00004 0.00259 -0.00136 0.00123 0.11556 D10 -2.95344 -0.00009 0.00123 -0.00386 -0.00261 -2.95605 D11 -3.03787 -0.00022 -0.00417 0.00166 -0.00252 -3.04038 D12 0.17755 -0.00028 -0.00554 -0.00084 -0.00636 0.17120 D13 -2.97486 0.00002 0.00886 -0.00576 0.00308 -2.97177 D14 0.00035 -0.00007 -0.00199 -0.00028 -0.00230 -0.00195 D15 0.17760 0.00021 0.01577 -0.00887 0.00693 0.18453 D16 -3.13038 0.00011 0.00492 -0.00339 0.00154 -3.12884 D17 -0.07186 0.00006 -0.00071 0.00024 -0.00046 -0.07232 D18 3.09620 0.00001 -0.00168 0.00109 -0.00059 3.09561 D19 2.99841 0.00018 0.00040 0.00287 0.00329 3.00170 D20 -0.11671 0.00013 -0.00057 0.00371 0.00316 -0.11355 D21 1.07393 -0.00031 -0.00994 -0.00231 -0.01229 1.06164 D22 -0.04656 0.00020 0.00007 0.01027 0.01034 -0.03622 D23 3.08689 0.00021 -0.00606 0.00675 0.00072 3.08761 D24 -1.99253 -0.00040 -0.01124 -0.00493 -0.01620 -2.00873 D25 -3.11302 0.00012 -0.00122 0.00765 0.00643 -3.10659 D26 0.02043 0.00012 -0.00736 0.00413 -0.00319 0.01724 D27 -0.00072 0.00000 -0.00119 0.00095 -0.00024 -0.00096 D28 -3.12653 -0.00003 -0.00218 0.00135 -0.00083 -3.12736 D29 3.11352 0.00005 -0.00019 0.00007 -0.00011 3.11341 D30 -0.01229 0.00002 -0.00118 0.00047 -0.00070 -0.01299 D31 0.02889 -0.00004 0.00115 -0.00092 0.00022 0.02911 D32 -3.12229 -0.00005 0.00209 -0.00256 -0.00049 -3.12278 D33 -3.12829 -0.00001 0.00212 -0.00131 0.00082 -3.12747 D34 0.00372 -0.00001 0.00306 -0.00296 0.00010 0.00382 D35 -1.34953 -0.00039 0.03043 0.01012 0.04057 -1.30896 D36 2.78637 -0.00029 0.02216 0.00998 0.03214 2.81851 D37 -1.32307 -0.00062 -0.04085 -0.01237 -0.05306 -1.37613 D38 -1.03532 -0.00071 -0.03559 -0.01102 -0.04677 -1.08209 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.135637 0.001800 NO RMS Displacement 0.025261 0.001200 NO Predicted change in Energy=-5.882618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567251 -1.532184 0.039617 2 6 0 -0.612827 -0.611345 0.632298 3 6 0 -0.925615 0.839368 0.533376 4 6 0 -2.222819 1.214912 -0.012321 5 6 0 -3.090733 0.294695 -0.495867 6 6 0 -2.745040 -1.107989 -0.483461 7 1 0 -1.323545 -2.591321 0.061890 8 1 0 -2.463884 2.274327 -0.041685 9 1 0 -4.046833 0.601882 -0.909655 10 1 0 -3.448771 -1.827981 -0.892555 11 8 0 1.799627 0.848040 -1.225490 12 6 0 0.515401 -1.100474 1.228273 13 1 0 1.182865 -0.483386 1.817366 14 1 0 0.697942 -2.170320 1.261091 15 6 0 -0.030128 1.807773 0.852769 16 1 0 0.963210 1.604592 1.232610 17 1 0 -0.280205 2.856241 0.719430 18 8 0 3.524943 -0.261692 0.243238 19 16 0 2.419498 -0.394813 -0.724361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452632 0.000000 3 C 2.505944 1.487343 0.000000 4 C 2.824713 2.518496 1.456556 0.000000 5 C 2.438284 2.869439 2.458403 1.354212 0.000000 6 C 1.356738 2.457215 2.852449 2.427047 1.444707 7 H 1.087042 2.179631 3.485725 3.911728 3.429743 8 H 3.911533 3.493962 2.180843 1.086892 2.125597 9 H 3.406417 3.954988 3.446845 2.123215 1.086145 10 H 2.120508 3.442085 3.938825 3.396611 2.188905 11 O 4.312984 3.376554 3.243552 4.217398 4.975356 12 C 2.436537 1.366503 2.514437 3.794461 4.233598 13 H 3.438532 2.155289 2.800713 4.222635 4.921391 14 H 2.651474 2.131642 3.496245 4.648894 4.849459 15 C 3.765538 2.498055 1.357099 2.430588 3.670903 16 H 4.203074 2.784717 2.154567 3.442744 4.597599 17 H 4.623516 3.484592 2.125781 2.646350 3.992184 18 O 5.252243 4.170704 4.593907 5.939902 6.680046 19 S 4.215619 3.329025 3.780857 4.964809 5.557902 6 7 8 9 10 6 C 0.000000 7 H 2.125636 0.000000 8 H 3.422613 4.998563 0.000000 9 H 2.190882 4.307754 2.460929 0.000000 10 H 1.086730 2.451578 4.303825 2.502439 0.000000 11 O 5.003064 4.820867 4.649002 5.860157 5.900645 12 C 3.682467 2.639090 4.677415 5.318150 4.554320 13 H 4.594820 3.715801 4.935567 5.997014 5.532056 14 H 4.003266 2.387831 5.607963 5.908479 4.685148 15 C 4.202134 4.653004 2.634557 4.549091 5.286963 16 H 4.904500 4.919911 3.717169 5.540330 5.980339 17 H 4.820526 5.585414 2.384612 4.682257 5.880496 18 O 6.368438 5.382184 6.509887 7.707575 7.237124 19 S 5.219110 4.410580 5.606940 6.545317 6.043082 11 12 13 14 15 11 O 0.000000 12 C 3.386281 0.000000 13 H 3.378175 1.083207 0.000000 14 H 4.062917 1.085803 1.841287 0.000000 15 C 2.930572 2.982701 2.766082 4.064731 0.000000 16 H 2.704482 2.741885 2.179412 3.784328 1.082720 17 H 3.484435 4.067862 3.807774 5.149415 1.086095 18 O 2.522971 3.275850 2.830611 3.559609 4.158455 19 S 1.476500 2.817148 2.827982 3.171466 3.652313 16 17 18 19 16 H 0.000000 17 H 1.837406 0.000000 18 O 3.320294 4.942410 0.000000 19 S 3.154065 4.465678 1.475119 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 -1.640739 -1.530173 0.014177 2 6 0 -0.722279 -0.592649 0.636766 3 6 0 -1.054976 0.852560 0.523307 4 6 0 -2.338609 1.205755 -0.067536 5 6 0 -3.174378 0.270493 -0.578090 6 6 0 -2.806609 -1.126340 -0.550098 7 1 0 -1.380795 -2.585148 0.047618 8 1 0 -2.595676 2.261035 -0.107974 9 1 0 -4.120571 0.561179 -1.025228 10 1 0 -3.484115 -1.858570 -0.981151 11 8 0 1.728522 0.901943 -1.141123 12 6 0 0.392617 -1.062061 1.272369 13 1 0 1.029375 -0.432932 1.882346 14 1 0 0.591253 -2.128718 1.314281 15 6 0 -0.186802 1.836107 0.870623 16 1 0 0.796080 1.649948 1.284833 17 1 0 -0.449129 2.880075 0.725992 18 8 0 3.420191 -0.176413 0.388841 19 16 0 2.350907 -0.329579 -0.615723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8987621 0.5770114 0.5242823 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 659.3169878590 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= 4.84D-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= 0.999976 0.006065 0.001933 -0.002742 Ang= 0.79 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) = -858.200874761 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0067 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 0.000395858 -0.000034750 0.000279607 2 6 -0.001133201 0.000482433 -0.000471427 3 6 0.000708167 -0.001263444 -0.000348116 4 6 -0.000048338 0.000205202 -0.000057124 5 6 0.000014904 0.000031561 0.000029832 6 6 -0.000084096 0.000050019 -0.000041039 7 1 -0.000018194 0.000046474 0.000033413 8 1 0.000034297 -0.000030217 0.000003349 9 1 0.000020094 -0.000054851 -0.000051798 10 1 -0.000010977 0.000042001 0.000029382 11 8 0.000399251 -0.000857557 0.000711283 12 6 0.000159690 -0.000160647 -0.000120469 13 1 0.000352415 -0.000053631 -0.000051958 14 1 0.000100269 -0.000101175 0.000158748 15 6 0.000250453 0.001642718 -0.000116877 16 1 -0.000120982 -0.000214439 -0.000106544 17 1 -0.000580747 -0.000137530 0.000530229 18 8 -0.000881966 -0.000023421 -0.001032671 19 16 0.000443104 0.000431253 0.000622181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642718 RMS 0.000459024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001339731 RMS 0.000309479 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -9.72D-05 DEPred=-5.88D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.1493D+00 3.8989D-01 Trust test= 1.65D+00 RLast= 1.30D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00302 0.00373 0.01510 0.01651 0.01806 Eigenvalues --- 0.01949 0.02022 0.02035 0.02074 0.02200 Eigenvalues --- 0.02395 0.02775 0.02982 0.03242 0.04828 Eigenvalues --- 0.07157 0.09751 0.15041 0.15794 0.15931 Eigenvalues --- 0.15995 0.15999 0.16040 0.16095 0.16858 Eigenvalues --- 0.21992 0.22237 0.22738 0.23880 0.26624 Eigenvalues --- 0.29536 0.33703 0.34419 0.34753 0.34818 Eigenvalues --- 0.34924 0.35088 0.35519 0.35546 0.35679 Eigenvalues --- 0.35960 0.36667 0.38059 0.44002 0.47062 Eigenvalues --- 0.51669 0.53000 0.54020 0.63152 0.85843 Eigenvalues --- 1.02051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.72578663D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30711 -1.53635 -0.55900 1.06592 -0.27768 Iteration 1 RMS(Cart)= 0.02853154 RMS(Int)= 0.00056764 Iteration 2 RMS(Cart)= 0.00057530 RMS(Int)= 0.00004337 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00004337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74508 -0.00035 -0.00199 -0.00001 -0.00200 2.74308 R2 2.56386 0.00009 0.00048 0.00025 0.00073 2.56459 R3 2.05421 -0.00005 -0.00013 0.00002 -0.00012 2.05409 R4 2.81067 -0.00028 -0.00070 -0.00072 -0.00142 2.80925 R5 2.58232 0.00061 0.00088 0.00111 0.00200 2.58431 R6 2.75249 0.00008 0.00101 -0.00069 0.00032 2.75282 R7 2.56455 0.00042 -0.00006 0.00084 0.00078 2.56532 R8 2.55909 -0.00002 -0.00012 0.00032 0.00019 2.55928 R9 2.05393 -0.00004 -0.00007 -0.00003 -0.00010 2.05383 R10 2.73010 -0.00005 -0.00006 -0.00056 -0.00063 2.72947 R11 2.05252 -0.00001 0.00001 -0.00003 -0.00001 2.05251 R12 2.05362 -0.00003 -0.00008 0.00003 -0.00005 2.05357 R13 5.53798 -0.00017 0.06928 -0.00741 0.06183 5.59981 R14 5.11073 0.00006 0.02526 -0.00432 0.02097 5.13170 R15 2.79018 -0.00067 -0.00201 0.00170 -0.00031 2.78987 R16 2.04696 0.00016 0.00037 0.00018 0.00055 2.04751 R17 2.05187 0.00012 0.00025 -0.00008 0.00017 2.05204 R18 2.04604 -0.00004 0.00002 0.00005 0.00012 2.04616 R19 2.05242 -0.00006 -0.00035 0.00011 -0.00024 2.05218 R20 2.78757 -0.00134 -0.00227 0.00043 -0.00185 2.78572 A1 2.12878 -0.00005 -0.00039 0.00017 -0.00022 2.12856 A2 2.05102 0.00001 0.00054 0.00008 0.00062 2.05164 A3 2.10267 0.00004 -0.00019 -0.00016 -0.00036 2.10232 A4 2.04091 0.00018 0.00124 -0.00003 0.00120 2.04211 A5 2.08691 -0.00031 -0.00003 -0.00035 -0.00042 2.08649 A6 2.15527 0.00013 -0.00109 0.00032 -0.00081 2.15447 A7 2.05295 -0.00005 -0.00031 0.00013 -0.00018 2.05277 A8 2.14312 0.00054 0.00231 0.00042 0.00272 2.14584 A9 2.08501 -0.00049 -0.00173 -0.00041 -0.00216 2.08285 A10 2.12864 -0.00003 -0.00036 0.00026 -0.00010 2.12854 A11 2.04762 -0.00001 -0.00003 -0.00005 -0.00008 2.04754 A12 2.10662 0.00004 0.00039 -0.00019 0.00019 2.10681 A13 2.09825 -0.00003 0.00006 -0.00014 -0.00009 2.09816 A14 2.10367 0.00007 0.00048 -0.00013 0.00035 2.10402 A15 2.08117 -0.00005 -0.00053 0.00027 -0.00026 2.08091 A16 2.11133 -0.00001 0.00018 -0.00019 -0.00002 2.11131 A17 2.09456 0.00004 0.00012 -0.00006 0.00005 2.09462 A18 2.07725 -0.00003 -0.00031 0.00028 -0.00003 2.07721 A19 1.87245 0.00019 0.00934 0.00903 0.01828 1.89073 A20 1.62766 0.00026 0.02217 0.01334 0.03561 1.66326 A21 2.14364 0.00024 0.00006 0.00018 0.00013 2.14377 A22 2.09979 0.00005 0.00171 -0.00045 0.00114 2.10093 A23 2.02783 -0.00026 -0.00219 0.00001 -0.00230 2.02553 A24 1.58219 -0.00117 0.00096 0.00186 0.00283 1.58503 A25 2.15800 -0.00028 -0.00256 0.00005 -0.00248 2.15552 A26 2.10370 0.00003 0.00151 -0.00100 0.00045 2.10415 A27 1.95287 0.00121 0.01113 0.00338 0.01454 1.96741 A28 2.02136 0.00025 0.00094 0.00106 0.00203 2.02339 A29 2.05023 -0.00026 -0.00068 0.00252 0.00184 2.05207 D1 -0.09326 0.00011 0.00365 0.00120 0.00484 -0.08842 D2 3.06209 0.00017 0.00182 0.00536 0.00719 3.06928 D3 3.08872 0.00004 0.00481 -0.00125 0.00355 3.09227 D4 -0.03911 0.00011 0.00298 0.00290 0.00590 -0.03321 D5 0.02121 0.00000 -0.00075 0.00044 -0.00030 0.02091 D6 -3.10998 -0.00003 0.00068 -0.00144 -0.00075 -3.11073 D7 3.12124 0.00006 -0.00192 0.00297 0.00105 3.12229 D8 -0.00995 0.00003 -0.00049 0.00109 0.00060 -0.00936 D9 0.11556 -0.00015 -0.00418 -0.00204 -0.00622 0.10934 D10 -2.95605 -0.00019 -0.00825 -0.00444 -0.01272 -2.96877 D11 -3.04038 -0.00022 -0.00230 -0.00638 -0.00867 -3.04905 D12 0.17120 -0.00026 -0.00637 -0.00878 -0.01517 0.15602 D13 -2.97177 -0.00024 0.00282 -0.00143 0.00140 -2.97037 D14 -0.00195 -0.00010 -0.00272 -0.00327 -0.00596 -0.00791 D15 0.18453 -0.00017 0.00092 0.00301 0.00390 0.18843 D16 -3.12884 -0.00003 -0.00462 0.00118 -0.00346 -3.13230 D17 -0.07232 0.00009 0.00205 0.00132 0.00337 -0.06895 D18 3.09561 0.00004 0.00218 0.00086 0.00304 3.09865 D19 3.00170 0.00017 0.00620 0.00367 0.00983 3.01154 D20 -0.11355 0.00012 0.00632 0.00321 0.00950 -0.10405 D21 1.06164 -0.00052 -0.00982 -0.00246 -0.01228 1.04936 D22 -0.03622 0.00013 0.01240 -0.00539 0.00704 -0.02918 D23 3.08761 0.00017 0.00474 0.00252 0.00723 3.09484 D24 -2.00873 -0.00058 -0.01405 -0.00492 -0.01897 -2.02770 D25 -3.10659 0.00006 0.00817 -0.00785 0.00035 -3.10625 D26 0.01724 0.00011 0.00051 0.00006 0.00054 0.01778 D27 -0.00096 0.00003 0.00103 0.00030 0.00132 0.00036 D28 -3.12736 -0.00001 0.00026 0.00042 0.00068 -3.12668 D29 3.11341 0.00009 0.00089 0.00079 0.00166 3.11507 D30 -0.01299 0.00005 0.00012 0.00091 0.00102 -0.01197 D31 0.02911 -0.00008 -0.00177 -0.00125 -0.00301 0.02610 D32 -3.12278 -0.00005 -0.00318 0.00061 -0.00256 -3.12534 D33 -3.12747 -0.00004 -0.00099 -0.00138 -0.00238 -3.12985 D34 0.00382 -0.00001 -0.00241 0.00048 -0.00193 0.00189 D35 -1.30896 0.00004 0.03325 0.01959 0.05295 -1.25601 D36 2.81851 0.00024 0.02806 0.01885 0.04682 2.86533 D37 -1.37613 -0.00028 -0.04353 -0.01765 -0.06100 -1.43714 D38 -1.08209 -0.00021 -0.03852 -0.01259 -0.05128 -1.13337 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.171114 0.001800 NO RMS Displacement 0.028645 0.001200 NO Predicted change in Energy=-3.144815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564552 -1.527825 0.041349 2 6 0 -0.614647 -0.601754 0.630535 3 6 0 -0.935411 0.846618 0.534148 4 6 0 -2.233635 1.215687 -0.013994 5 6 0 -3.096437 0.290855 -0.498171 6 6 0 -2.744723 -1.109955 -0.482447 7 1 0 -1.316150 -2.585775 0.065091 8 1 0 -2.479642 2.273887 -0.044287 9 1 0 -4.053134 0.592806 -0.914409 10 1 0 -3.445303 -1.833926 -0.889855 11 8 0 1.846893 0.857687 -1.197065 12 6 0 0.520863 -1.084573 1.220214 13 1 0 1.186573 -0.464274 1.808452 14 1 0 0.709454 -2.153387 1.255343 15 6 0 -0.051041 1.822233 0.864148 16 1 0 0.942532 1.623983 1.246149 17 1 0 -0.311169 2.868999 0.737893 18 8 0 3.559067 -0.352242 0.207244 19 16 0 2.426300 -0.418721 -0.733774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451574 0.000000 3 C 2.505324 1.486593 0.000000 4 C 2.824464 2.517862 1.456728 0.000000 5 C 2.438309 2.868799 2.458574 1.354314 0.000000 6 C 1.357122 2.456465 2.852237 2.426782 1.444375 7 H 1.086980 2.179031 3.485154 3.911412 3.429532 8 H 3.911233 3.493265 2.180902 1.086842 2.125761 9 H 3.406405 3.954367 3.447163 2.123512 1.086139 10 H 2.120864 3.441286 3.938611 3.396382 2.188566 11 O 4.343074 3.395477 3.276955 4.263629 5.024565 12 C 2.436217 1.367560 2.514143 3.794960 4.234325 13 H 3.438384 2.156568 2.800911 4.223908 4.922895 14 H 2.652586 2.133353 3.496531 4.650123 4.851178 15 C 3.767042 2.499588 1.357511 2.429557 3.670894 16 H 4.203678 2.785263 2.153581 3.441323 4.597080 17 H 4.624739 3.485650 2.126316 2.644741 3.991540 18 O 5.259371 4.202537 4.663096 6.005226 6.723608 19 S 4.214004 3.337993 3.809175 4.990428 5.573117 6 7 8 9 10 6 C 0.000000 7 H 2.125715 0.000000 8 H 3.422374 4.998199 0.000000 9 H 2.190417 4.307422 2.461508 0.000000 10 H 1.086705 2.451630 4.303675 2.501818 0.000000 11 O 5.046309 4.843068 4.696107 5.912729 5.945292 12 C 3.682900 2.638662 4.677739 5.318991 4.554602 13 H 4.595673 3.715333 4.936729 5.998826 5.532729 14 H 4.004997 2.388877 5.608932 5.910300 4.686783 15 C 4.203209 4.655054 2.631985 4.548791 5.288198 16 H 4.904927 4.921241 3.714683 5.539676 5.981032 17 H 4.821151 5.587237 2.380806 4.681181 5.881315 18 O 6.386515 5.364384 6.589827 7.752214 7.242942 19 S 5.223069 4.397755 5.638599 6.560403 6.041762 11 12 13 14 15 11 O 0.000000 12 C 3.372531 0.000000 13 H 3.349138 1.083496 0.000000 14 H 4.046559 1.085893 1.840292 0.000000 15 C 2.963292 2.983853 2.766137 4.066564 0.000000 16 H 2.715579 2.741305 2.176363 3.784565 1.082781 17 H 3.527983 4.068863 3.807891 5.151096 1.085968 18 O 2.523401 3.285285 2.864462 3.530287 4.265295 19 S 1.476336 2.809292 2.828765 3.148526 3.703033 16 17 18 19 16 H 0.000000 17 H 1.838520 0.000000 18 O 3.439629 5.063271 0.000000 19 S 3.208474 4.524229 1.474142 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 -1.626392 -1.536264 0.032930 2 6 0 -0.725461 -0.574859 0.642103 3 6 0 -1.082146 0.862249 0.509982 4 6 0 -2.368284 1.186134 -0.092517 5 6 0 -3.186231 0.230035 -0.593518 6 6 0 -2.796877 -1.159903 -0.541611 7 1 0 -1.349994 -2.586306 0.083342 8 1 0 -2.642046 2.236394 -0.149389 9 1 0 -4.134381 0.498485 -1.050295 10 1 0 -3.461239 -1.909496 -0.963111 11 8 0 1.762576 0.925120 -1.115452 12 6 0 0.399700 -1.016382 1.281860 13 1 0 1.025217 -0.368613 1.884429 14 1 0 0.616220 -2.078792 1.341581 15 6 0 -0.238194 1.867347 0.856913 16 1 0 0.745232 1.703058 1.279166 17 1 0 -0.522101 2.904306 0.703817 18 8 0 3.452856 -0.214383 0.371840 19 16 0 2.358934 -0.327193 -0.609844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8968178 0.5717534 0.5185041 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 658.0381272600 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= 4.82D-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= 0.999977 0.005950 0.001422 -0.003073 Ang= 0.78 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) = -858.200946126 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0067 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 -0.000286578 -0.000181040 -0.000084090 2 6 0.000554125 0.000102389 -0.000050207 3 6 0.000461735 -0.000144651 -0.000132943 4 6 -0.000162882 -0.000009350 -0.000177695 5 6 0.000012348 0.000276223 0.000063448 6 6 0.000208393 -0.000224362 0.000045066 7 1 0.000022839 0.000033935 0.000037200 8 1 0.000008864 -0.000015466 0.000003470 9 1 0.000006594 -0.000017223 -0.000010973 10 1 0.000000316 0.000020846 0.000012238 11 8 0.000124909 -0.000733930 0.000783242 12 6 -0.000421756 -0.000114237 0.000038007 13 1 0.000300938 0.000034970 -0.000249867 14 1 -0.000070408 -0.000051574 0.000085558 15 6 0.000341029 0.000734164 -0.000195880 16 1 -0.000119358 -0.000026661 -0.000129737 17 1 -0.000500664 -0.000112963 0.000383572 18 8 -0.000462500 0.000035025 -0.000301931 19 16 -0.000017944 0.000393903 -0.000118478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783242 RMS 0.000267339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001196717 RMS 0.000246036 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -7.14D-05 DEPred=-3.14D-05 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.1493D+00 4.1384D-01 Trust test= 2.27D+00 RLast= 1.38D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00238 0.00316 0.01376 0.01653 0.01789 Eigenvalues --- 0.01956 0.02018 0.02031 0.02074 0.02190 Eigenvalues --- 0.02395 0.02763 0.03063 0.03271 0.04721 Eigenvalues --- 0.07447 0.09890 0.13887 0.15371 0.15795 Eigenvalues --- 0.15995 0.15999 0.16020 0.16025 0.16325 Eigenvalues --- 0.19992 0.22003 0.22546 0.23674 0.26812 Eigenvalues --- 0.28483 0.34112 0.34470 0.34753 0.34841 Eigenvalues --- 0.34934 0.35095 0.35476 0.35545 0.35690 Eigenvalues --- 0.35806 0.36692 0.38142 0.44793 0.47381 Eigenvalues --- 0.51669 0.53466 0.54467 0.65895 0.82297 Eigenvalues --- 1.01256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.12685015D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.35332 -1.99634 0.42151 0.45494 -0.23343 Iteration 1 RMS(Cart)= 0.02452583 RMS(Int)= 0.00042976 Iteration 2 RMS(Cart)= 0.00046104 RMS(Int)= 0.00001609 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74308 0.00018 -0.00107 0.00105 -0.00003 2.74305 R2 2.56459 -0.00017 0.00034 -0.00045 -0.00011 2.56448 R3 2.05409 -0.00003 -0.00014 0.00003 -0.00011 2.05398 R4 2.80925 0.00024 -0.00151 0.00106 -0.00045 2.80880 R5 2.58431 -0.00017 0.00140 -0.00124 0.00016 2.58447 R6 2.75282 0.00014 0.00024 0.00063 0.00087 2.75369 R7 2.56532 -0.00010 0.00149 -0.00131 0.00018 2.56551 R8 2.55928 -0.00012 0.00021 -0.00045 -0.00024 2.55904 R9 2.05383 -0.00002 -0.00011 0.00006 -0.00006 2.05377 R10 2.72947 0.00018 -0.00052 0.00073 0.00022 2.72969 R11 2.05251 -0.00001 -0.00004 0.00003 -0.00001 2.05249 R12 2.05357 -0.00002 -0.00005 0.00000 -0.00004 2.05353 R13 5.59981 -0.00045 0.03086 0.00995 0.04080 5.64061 R14 5.13170 0.00008 0.01079 0.00354 0.01433 5.14603 R15 2.78987 -0.00069 0.00047 -0.00126 -0.00079 2.78908 R16 2.04751 0.00007 0.00036 -0.00003 0.00033 2.04784 R17 2.05204 0.00004 0.00019 -0.00014 0.00006 2.05210 R18 2.04616 -0.00015 -0.00017 0.00003 -0.00013 2.04603 R19 2.05218 -0.00003 -0.00028 0.00000 -0.00027 2.05191 R20 2.78572 -0.00055 -0.00136 -0.00020 -0.00156 2.78417 A1 2.12856 0.00003 0.00006 0.00020 0.00024 2.12880 A2 2.05164 -0.00006 0.00021 -0.00049 -0.00027 2.05137 A3 2.10232 0.00003 -0.00020 0.00031 0.00011 2.10243 A4 2.04211 -0.00005 0.00093 -0.00018 0.00073 2.04284 A5 2.08649 -0.00034 -0.00132 -0.00047 -0.00178 2.08471 A6 2.15447 0.00039 0.00036 0.00072 0.00109 2.15555 A7 2.05277 -0.00004 -0.00024 -0.00017 -0.00044 2.05233 A8 2.14584 0.00014 0.00344 -0.00028 0.00315 2.14900 A9 2.08285 -0.00010 -0.00284 0.00055 -0.00230 2.08055 A10 2.12854 0.00002 0.00026 0.00029 0.00054 2.12908 A11 2.04754 -0.00002 -0.00024 -0.00014 -0.00037 2.04717 A12 2.10681 0.00000 -0.00002 -0.00011 -0.00013 2.10669 A13 2.09816 0.00002 -0.00020 0.00008 -0.00013 2.09803 A14 2.10402 0.00001 0.00033 -0.00002 0.00031 2.10433 A15 2.08091 -0.00003 -0.00013 -0.00004 -0.00017 2.08074 A16 2.11131 0.00003 -0.00014 0.00006 -0.00009 2.11122 A17 2.09462 0.00000 0.00001 0.00015 0.00016 2.09478 A18 2.07721 -0.00003 0.00014 -0.00022 -0.00008 2.07714 A19 1.89073 -0.00005 0.01442 0.00315 0.01750 1.90823 A20 1.66326 0.00013 0.02747 0.00551 0.03305 1.69632 A21 2.14377 0.00018 0.00097 0.00023 0.00122 2.14499 A22 2.10093 -0.00010 0.00044 -0.00037 0.00008 2.10101 A23 2.02553 -0.00004 -0.00165 0.00036 -0.00127 2.02426 A24 1.58503 -0.00120 -0.00065 -0.00210 -0.00273 1.58230 A25 2.15552 -0.00017 -0.00160 0.00044 -0.00116 2.15436 A26 2.10415 0.00010 -0.00193 -0.00004 -0.00197 2.10218 A27 1.96741 0.00105 0.01534 0.00385 0.01922 1.98663 A28 2.02339 0.00006 0.00361 -0.00043 0.00318 2.02657 A29 2.05207 -0.00017 0.00203 -0.00180 0.00024 2.05231 D1 -0.08842 0.00010 0.00539 0.00300 0.00839 -0.08003 D2 3.06928 0.00008 0.00692 -0.00141 0.00550 3.07478 D3 3.09227 0.00006 0.00330 0.00260 0.00591 3.09818 D4 -0.03321 0.00003 0.00482 -0.00181 0.00301 -0.03020 D5 0.02091 -0.00002 -0.00031 -0.00194 -0.00224 0.01867 D6 -3.11073 -0.00003 -0.00118 -0.00048 -0.00166 -3.11239 D7 3.12229 0.00003 0.00185 -0.00155 0.00031 3.12260 D8 -0.00936 0.00002 0.00098 -0.00009 0.00089 -0.00847 D9 0.10934 -0.00014 -0.00686 -0.00312 -0.00997 0.09937 D10 -2.96877 -0.00016 -0.01306 -0.00491 -0.01798 -2.98675 D11 -3.04905 -0.00011 -0.00846 0.00147 -0.00698 -3.05603 D12 0.15602 -0.00014 -0.01466 -0.00032 -0.01499 0.14103 D13 -2.97037 -0.00031 -0.00416 -0.00308 -0.00724 -2.97761 D14 -0.00791 -0.00008 -0.00568 -0.00149 -0.00716 -0.01507 D15 0.18843 -0.00033 -0.00254 -0.00778 -0.01032 0.17811 D16 -3.13230 -0.00011 -0.00406 -0.00619 -0.01025 3.14064 D17 -0.06895 0.00008 0.00352 0.00236 0.00587 -0.06308 D18 3.09865 0.00003 0.00349 0.00031 0.00381 3.10247 D19 3.01154 0.00012 0.00973 0.00405 0.01376 3.02530 D20 -0.10405 0.00007 0.00971 0.00201 0.01170 -0.09235 D21 1.04936 -0.00039 -0.00734 0.00025 -0.00707 1.04229 D22 -0.02918 0.00014 0.00356 0.00546 0.00903 -0.02016 D23 3.09484 0.00011 0.01016 0.00347 0.01362 3.10846 D24 -2.02770 -0.00042 -0.01374 -0.00154 -0.01527 -2.04298 D25 -3.10625 0.00011 -0.00284 0.00366 0.00082 -3.10542 D26 0.01778 0.00008 0.00376 0.00168 0.00542 0.02319 D27 0.00036 0.00001 0.00172 -0.00126 0.00046 0.00082 D28 -3.12668 -0.00002 0.00178 -0.00258 -0.00080 -3.12748 D29 3.11507 0.00006 0.00175 0.00085 0.00259 3.11766 D30 -0.01197 0.00003 0.00180 -0.00047 0.00133 -0.01064 D31 0.02610 -0.00004 -0.00351 0.00101 -0.00249 0.02361 D32 -3.12534 -0.00003 -0.00264 -0.00043 -0.00306 -3.12840 D33 -3.12985 -0.00001 -0.00356 0.00231 -0.00125 -3.13110 D34 0.00189 0.00000 -0.00269 0.00087 -0.00182 0.00007 D35 -1.25601 0.00026 0.04178 0.00468 0.04647 -1.20954 D36 2.86533 0.00044 0.03964 0.00466 0.04428 2.90960 D37 -1.43714 0.00000 -0.04287 -0.00502 -0.04783 -1.48497 D38 -1.13337 0.00015 -0.03454 -0.00386 -0.03846 -1.17183 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.145911 0.001800 NO RMS Displacement 0.024504 0.001200 NO Predicted change in Energy=-1.476723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561296 -1.524591 0.044403 2 6 0 -0.612659 -0.593501 0.627656 3 6 0 -0.940327 0.853203 0.533152 4 6 0 -2.238856 1.216384 -0.019409 5 6 0 -3.097917 0.287804 -0.502701 6 6 0 -2.742444 -1.112101 -0.481305 7 1 0 -1.309775 -2.581643 0.072259 8 1 0 -2.488659 2.273602 -0.051756 9 1 0 -4.054860 0.585473 -0.921438 10 1 0 -3.441271 -1.839536 -0.885479 11 8 0 1.879489 0.867393 -1.168103 12 6 0 0.526464 -1.072863 1.213371 13 1 0 1.197445 -0.449681 1.792832 14 1 0 0.714589 -2.141549 1.255185 15 6 0 -0.068172 1.835437 0.876166 16 1 0 0.925254 1.643347 1.261494 17 1 0 -0.342408 2.879710 0.760830 18 8 0 3.576643 -0.429455 0.173887 19 16 0 2.424597 -0.437109 -0.744479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451560 0.000000 3 C 2.505670 1.486354 0.000000 4 C 2.824199 2.517716 1.457190 0.000000 5 C 2.438299 2.868957 2.459240 1.354185 0.000000 6 C 1.357065 2.456568 2.852923 2.426683 1.444491 7 H 1.086922 2.178795 3.485266 3.911087 3.429542 8 H 3.910948 3.493030 2.181051 1.086811 2.125544 9 H 3.406328 3.954544 3.447872 2.123575 1.086133 10 H 2.120890 3.441399 3.939299 3.396251 2.188604 11 O 4.362426 3.401435 3.293301 4.289762 5.055023 12 C 2.435013 1.367645 2.514737 3.795708 4.234673 13 H 3.438472 2.157497 2.802565 4.227075 4.925799 14 H 2.650714 2.133502 3.496944 4.650069 4.850476 15 C 3.769753 2.501592 1.357607 2.428406 3.670940 16 H 4.207145 2.787546 2.152952 3.440146 4.597367 17 H 4.625670 3.486254 2.125106 2.640444 3.988398 18 O 5.254951 4.216998 4.709278 6.046998 6.746998 19 S 4.206221 3.336486 3.823606 5.000757 5.575134 6 7 8 9 10 6 C 0.000000 7 H 2.125683 0.000000 8 H 3.422266 4.997855 0.000000 9 H 2.190413 4.307383 2.461525 0.000000 10 H 1.086681 2.451788 4.303541 2.501690 0.000000 11 O 5.074678 4.858575 4.722750 5.946160 5.976439 12 C 3.682286 2.636348 4.678712 5.319400 4.553667 13 H 4.597089 3.713729 4.940257 6.002125 5.533781 14 H 4.003279 2.385591 5.609140 5.909482 4.684531 15 C 4.205050 4.658159 2.629028 4.548348 5.290238 16 H 4.907326 4.925461 3.711691 5.539478 5.983854 17 H 4.820543 5.588945 2.373617 4.677162 5.880865 18 O 6.389534 5.340348 6.644195 7.776223 7.236139 19 S 5.217585 4.383106 5.654017 6.562039 6.032835 11 12 13 14 15 11 O 0.000000 12 C 3.356589 0.000000 13 H 3.311647 1.083672 0.000000 14 H 4.035226 1.085923 1.839736 0.000000 15 C 2.984883 2.987559 2.768362 4.070969 0.000000 16 H 2.723162 2.745750 2.176505 3.790758 1.082714 17 H 3.564692 4.072170 3.810646 5.155062 1.085824 18 O 2.522515 3.286045 2.877842 3.505970 4.348288 19 S 1.475916 2.800048 2.818511 3.134948 3.742306 16 17 18 19 16 H 0.000000 17 H 1.840170 0.000000 18 O 3.536843 5.162755 0.000000 19 S 3.255803 4.574229 1.473317 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 -1.612107 -1.541354 0.051173 2 6 0 -0.723127 -0.559907 0.645736 3 6 0 -1.099843 0.870321 0.498152 4 6 0 -2.387218 1.169271 -0.115603 5 6 0 -3.190936 0.196358 -0.606820 6 6 0 -2.785197 -1.187983 -0.532448 7 1 0 -1.323082 -2.586989 0.118344 8 1 0 -2.674349 2.215019 -0.187196 9 1 0 -4.140296 0.446358 -1.071473 10 1 0 -3.439585 -1.951800 -0.943831 11 8 0 1.784719 0.947059 -1.089061 12 6 0 0.408018 -0.980104 1.289473 13 1 0 1.031284 -0.316889 1.877717 14 1 0 0.633600 -2.039403 1.368380 15 6 0 -0.279296 1.893651 0.848291 16 1 0 0.703959 1.749627 1.278101 17 1 0 -0.586953 2.923363 0.693193 18 8 0 3.472309 -0.248710 0.354981 19 16 0 2.359840 -0.324225 -0.608020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8929715 0.5695438 0.5153289 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 657.4126451482 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= 4.79D-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= 0.999986 0.004669 0.000882 -0.002529 Ang= 0.62 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) = -858.200991524 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0067 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 -0.000365939 -0.000087385 -0.000181211 2 6 0.000703856 -0.000157626 0.000199530 3 6 0.000120907 0.000339136 -0.000157658 4 6 -0.000117920 -0.000122154 -0.000031935 5 6 0.000024440 0.000184181 0.000017250 6 6 0.000163673 -0.000201160 0.000105834 7 1 0.000033368 0.000009425 -0.000002780 8 1 0.000013097 0.000004388 -0.000013077 9 1 0.000009800 0.000005961 -0.000007634 10 1 0.000009787 0.000004659 -0.000017795 11 8 -0.000202707 -0.000393904 0.000546589 12 6 -0.000270727 -0.000030117 0.000107326 13 1 0.000067074 0.000056196 -0.000125408 14 1 -0.000042014 -0.000015163 -0.000043059 15 6 0.000217493 0.000055716 -0.000104177 16 1 -0.000065697 0.000126269 -0.000039852 17 1 -0.000146184 0.000001385 0.000095415 18 8 0.000060011 -0.000076533 0.000308277 19 16 -0.000212317 0.000296725 -0.000655635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703856 RMS 0.000206188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000762758 RMS 0.000162755 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -4.54D-05 DEPred=-1.48D-05 R= 3.07D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.1493D+00 3.5149D-01 Trust test= 3.07D+00 RLast= 1.17D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00203 0.00338 0.01341 0.01655 0.01784 Eigenvalues --- 0.01959 0.02014 0.02031 0.02074 0.02188 Eigenvalues --- 0.02395 0.02591 0.03049 0.03167 0.04864 Eigenvalues --- 0.06738 0.09177 0.12163 0.15368 0.15810 Eigenvalues --- 0.15996 0.15999 0.16003 0.16045 0.16204 Eigenvalues --- 0.19256 0.22004 0.22606 0.23918 0.27256 Eigenvalues --- 0.27684 0.33913 0.34370 0.34750 0.34809 Eigenvalues --- 0.34911 0.35087 0.35515 0.35562 0.35692 Eigenvalues --- 0.35793 0.36753 0.38046 0.43883 0.47124 Eigenvalues --- 0.51678 0.52552 0.54017 0.65423 0.81561 Eigenvalues --- 1.02519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.95808858D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16338 0.46781 -1.28602 0.75985 -0.10501 Iteration 1 RMS(Cart)= 0.01404891 RMS(Int)= 0.00016991 Iteration 2 RMS(Cart)= 0.00022497 RMS(Int)= 0.00001429 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74305 0.00025 -0.00005 0.00012 0.00007 2.74312 R2 2.56448 -0.00017 0.00007 -0.00011 -0.00004 2.56445 R3 2.05398 0.00000 -0.00009 0.00005 -0.00003 2.05395 R4 2.80880 0.00032 -0.00101 0.00081 -0.00021 2.80860 R5 2.58447 -0.00023 0.00042 0.00012 0.00053 2.58501 R6 2.75369 0.00002 0.00010 -0.00025 -0.00015 2.75354 R7 2.56551 -0.00018 0.00099 -0.00021 0.00078 2.56628 R8 2.55904 -0.00007 0.00018 -0.00009 0.00009 2.55913 R9 2.05377 0.00000 -0.00007 0.00007 0.00000 2.05378 R10 2.72969 0.00016 -0.00024 0.00004 -0.00019 2.72950 R11 2.05249 0.00000 -0.00002 -0.00001 -0.00003 2.05247 R12 2.05353 0.00000 -0.00002 0.00001 -0.00001 2.05352 R13 5.64061 -0.00043 0.00041 -0.01010 -0.00968 5.63094 R14 5.14603 0.00013 -0.00088 -0.00744 -0.00834 5.13769 R15 2.78908 -0.00035 0.00070 0.00016 0.00085 2.78993 R16 2.04784 0.00001 0.00018 -0.00015 0.00004 2.04788 R17 2.05210 0.00001 0.00008 -0.00007 0.00002 2.05211 R18 2.04603 -0.00011 -0.00016 -0.00014 -0.00031 2.04572 R19 2.05191 0.00003 -0.00016 0.00013 -0.00003 2.05188 R20 2.78417 0.00024 -0.00038 0.00054 0.00016 2.78433 A1 2.12880 0.00003 0.00019 0.00007 0.00025 2.12906 A2 2.05137 -0.00005 -0.00008 -0.00016 -0.00024 2.05113 A3 2.10243 0.00001 -0.00004 0.00008 0.00005 2.10248 A4 2.04284 -0.00011 0.00042 -0.00020 0.00020 2.04304 A5 2.08471 -0.00006 -0.00070 -0.00040 -0.00109 2.08362 A6 2.15555 0.00017 0.00030 0.00055 0.00086 2.15641 A7 2.05233 0.00000 -0.00005 -0.00006 -0.00013 2.05220 A8 2.14900 -0.00024 0.00137 -0.00023 0.00115 2.15015 A9 2.08055 0.00023 -0.00119 0.00031 -0.00087 2.07967 A10 2.12908 0.00001 0.00032 0.00013 0.00043 2.12951 A11 2.04717 -0.00001 -0.00017 -0.00001 -0.00017 2.04700 A12 2.10669 0.00000 -0.00014 -0.00011 -0.00024 2.10645 A13 2.09803 0.00004 -0.00017 0.00005 -0.00012 2.09791 A14 2.10433 -0.00003 0.00016 -0.00018 -0.00002 2.10432 A15 2.08074 -0.00001 0.00001 0.00012 0.00014 2.08088 A16 2.11122 0.00003 -0.00014 0.00000 -0.00014 2.11108 A17 2.09478 -0.00001 0.00002 -0.00002 0.00000 2.09478 A18 2.07714 -0.00002 0.00013 0.00001 0.00014 2.07728 A19 1.90823 0.00007 0.00736 0.00680 0.01411 1.92235 A20 1.69632 0.00022 0.01258 0.00895 0.02157 1.71789 A21 2.14499 0.00001 0.00061 -0.00027 0.00035 2.14533 A22 2.10101 -0.00006 -0.00033 -0.00003 -0.00035 2.10067 A23 2.02426 0.00006 -0.00052 0.00029 -0.00023 2.02403 A24 1.58230 -0.00076 -0.00133 0.00078 -0.00055 1.58175 A25 2.15436 -0.00010 -0.00044 0.00074 0.00027 2.15463 A26 2.10218 0.00021 -0.00176 0.00029 -0.00146 2.10072 A27 1.98663 0.00045 0.00769 -0.00128 0.00644 1.99308 A28 2.02657 -0.00011 0.00228 -0.00102 0.00124 2.02782 A29 2.05231 0.00021 0.00061 0.00017 0.00078 2.05309 D1 -0.08003 0.00002 0.00518 -0.00073 0.00446 -0.07557 D2 3.07478 0.00001 0.00351 0.00355 0.00705 3.08183 D3 3.09818 0.00000 0.00293 -0.00053 0.00240 3.10058 D4 -0.03020 -0.00001 0.00125 0.00374 0.00499 -0.02521 D5 0.01867 0.00000 -0.00102 0.00062 -0.00040 0.01827 D6 -3.11239 -0.00002 -0.00179 0.00046 -0.00133 -3.11372 D7 3.12260 0.00002 0.00130 0.00041 0.00172 3.12432 D8 -0.00847 0.00000 0.00054 0.00025 0.00079 -0.00768 D9 0.09937 -0.00002 -0.00616 -0.00024 -0.00640 0.09296 D10 -2.98675 -0.00003 -0.00887 -0.00067 -0.00955 -2.99630 D11 -3.05603 -0.00001 -0.00441 -0.00471 -0.00912 -3.06516 D12 0.14103 -0.00002 -0.00712 -0.00514 -0.01227 0.12876 D13 -2.97761 -0.00012 -0.00186 -0.00178 -0.00364 -2.98124 D14 -0.01507 0.00001 -0.00351 -0.00176 -0.00527 -0.02034 D15 0.17811 -0.00013 -0.00366 0.00279 -0.00087 0.17724 D16 3.14064 0.00001 -0.00531 0.00281 -0.00250 3.13814 D17 -0.06308 0.00001 0.00323 0.00139 0.00463 -0.05845 D18 3.10247 0.00002 0.00275 0.00070 0.00345 3.10592 D19 3.02530 -0.00001 0.00593 0.00179 0.00771 3.03300 D20 -0.09235 0.00001 0.00545 0.00109 0.00653 -0.08582 D21 1.04229 -0.00012 -0.00276 0.00015 -0.00259 1.03970 D22 -0.02016 0.00010 -0.00110 -0.00137 -0.00249 -0.02264 D23 3.10846 -0.00002 0.00511 -0.00077 0.00433 3.11279 D24 -2.04298 -0.00011 -0.00556 -0.00027 -0.00581 -2.04878 D25 -3.10542 0.00010 -0.00390 -0.00179 -0.00571 -3.11113 D26 0.02319 -0.00001 0.00232 -0.00120 0.00111 0.02431 D27 0.00082 0.00001 0.00104 -0.00157 -0.00053 0.00029 D28 -3.12748 0.00001 0.00072 -0.00139 -0.00066 -3.12814 D29 3.11766 -0.00001 0.00154 -0.00085 0.00068 3.11834 D30 -0.01064 0.00000 0.00122 -0.00067 0.00055 -0.01008 D31 0.02361 -0.00001 -0.00230 0.00057 -0.00173 0.02188 D32 -3.12840 0.00001 -0.00154 0.00072 -0.00082 -3.12922 D33 -3.13110 -0.00002 -0.00198 0.00038 -0.00160 -3.13270 D34 0.00007 0.00001 -0.00123 0.00054 -0.00069 -0.00061 D35 -1.20954 0.00035 0.01875 0.00987 0.02859 -1.18095 D36 2.90960 0.00038 0.01900 0.00952 0.02853 2.93814 D37 -1.48497 0.00018 -0.01663 -0.00733 -0.02400 -1.50897 D38 -1.17183 0.00032 -0.01236 -0.00432 -0.01663 -1.18845 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.083476 0.001800 NO RMS Displacement 0.013982 0.001200 NO Predicted change in Energy=-1.077798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559404 -1.523269 0.047941 2 6 0 -0.611019 -0.589466 0.627345 3 6 0 -0.941805 0.856384 0.532355 4 6 0 -2.239367 1.216482 -0.024269 5 6 0 -3.097137 0.285832 -0.506003 6 6 0 -2.740820 -1.113663 -0.479368 7 1 0 -1.306364 -2.579871 0.078393 8 1 0 -2.490188 2.273352 -0.060024 9 1 0 -4.053564 0.581616 -0.927210 10 1 0 -3.438713 -1.843067 -0.881588 11 8 0 1.887680 0.878195 -1.142577 12 6 0 0.532149 -1.067018 1.207288 13 1 0 1.206388 -0.442543 1.781587 14 1 0 0.720212 -2.135637 1.251224 15 6 0 -0.075181 1.841863 0.881652 16 1 0 0.915552 1.653449 1.275181 17 1 0 -0.355443 2.884754 0.768477 18 8 0 3.577255 -0.473628 0.156008 19 16 0 2.415604 -0.443441 -0.749849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451596 0.000000 3 C 2.505760 1.486245 0.000000 4 C 2.823792 2.517453 1.457110 0.000000 5 C 2.438098 2.869043 2.459506 1.354232 0.000000 6 C 1.357047 2.456756 2.853265 2.426550 1.444388 7 H 1.086905 2.178661 3.485230 3.910668 3.429378 8 H 3.910543 3.492775 2.180872 1.086813 2.125446 9 H 3.406214 3.954641 3.448024 2.123597 1.086120 10 H 2.120871 3.441547 3.939647 3.396214 2.188596 11 O 4.366549 3.395608 3.288139 4.289239 5.060091 12 C 2.434511 1.367926 2.515462 3.796368 4.235243 13 H 3.438474 2.157968 2.804019 4.229268 4.927872 14 H 2.649441 2.133552 3.497322 4.650021 4.850104 15 C 3.771221 2.502630 1.358019 2.428065 3.671381 16 H 4.209877 2.789405 2.153341 3.439917 4.598333 17 H 4.625945 3.486466 2.124585 2.638323 3.986926 18 O 5.243919 4.216303 4.725724 6.059873 6.750003 19 S 4.195615 3.328428 3.821751 4.995055 5.566113 6 7 8 9 10 6 C 0.000000 7 H 2.125682 0.000000 8 H 3.422066 4.997436 0.000000 9 H 2.190395 4.307359 2.461327 0.000000 10 H 1.086676 2.451806 4.303438 2.501842 0.000000 11 O 5.082357 4.863220 4.720605 5.952539 5.986973 12 C 3.682297 2.635007 4.679601 5.320041 4.553394 13 H 4.598127 3.712541 4.942902 6.004462 5.534521 14 H 4.002265 2.383252 5.609387 5.909143 4.683069 15 C 4.206322 4.659696 2.627774 4.548377 5.291604 16 H 4.909624 4.928510 3.710272 5.539988 5.986393 17 H 4.820216 5.589507 2.370097 4.675029 5.880609 18 O 6.382117 5.319024 6.663815 7.779222 7.223280 19 S 5.206829 4.370740 5.650099 6.552277 6.020742 11 12 13 14 15 11 O 0.000000 12 C 3.338141 0.000000 13 H 3.280129 1.083691 0.000000 14 H 4.021996 1.085931 1.839625 0.000000 15 C 2.979762 2.989394 2.769622 4.073050 0.000000 16 H 2.718751 2.748190 2.175825 3.794194 1.082551 17 H 3.565110 4.073926 3.812691 5.156977 1.085807 18 O 2.523571 3.275664 2.874802 3.482020 4.385013 19 S 1.476368 2.786869 2.805418 3.121246 3.753454 16 17 18 19 16 H 0.000000 17 H 1.840731 0.000000 18 O 3.586316 5.207683 0.000000 19 S 3.278391 4.589216 1.473404 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 -1.602878 -1.544116 0.061571 2 6 0 -0.718918 -0.553278 0.648073 3 6 0 -1.105104 0.873513 0.492987 4 6 0 -2.392210 1.160560 -0.126797 5 6 0 -3.189902 0.179743 -0.612214 6 6 0 -2.777308 -1.201767 -0.525869 7 1 0 -1.307753 -2.587504 0.136447 8 1 0 -2.684910 2.204147 -0.206888 9 1 0 -4.139425 0.421303 -1.080947 10 1 0 -3.427046 -1.972342 -0.931973 11 8 0 1.788236 0.964761 -1.066537 12 6 0 0.417957 -0.963497 1.288743 13 1 0 1.041276 -0.293430 1.869149 14 1 0 0.648156 -2.021248 1.374860 15 6 0 -0.295338 1.905394 0.844723 16 1 0 0.685133 1.771670 1.283711 17 1 0 -0.613632 2.931385 0.686584 18 8 0 3.476929 -0.273089 0.342170 19 16 0 2.353693 -0.320417 -0.610207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8921887 0.5705438 0.5151303 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 657.5805941348 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= 4.78D-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= 0.999998 0.001470 -0.000008 -0.001216 Ang= 0.22 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) = -858.201006558 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0067 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 -0.000271955 -0.000015486 -0.000096883 2 6 0.000659342 -0.000254785 0.000111669 3 6 0.000249844 0.000481196 -0.000032749 4 6 -0.000144914 -0.000114949 -0.000076278 5 6 0.000045965 0.000175121 0.000009575 6 6 0.000110473 -0.000162147 0.000072334 7 1 0.000018822 0.000001466 0.000002213 8 1 0.000007076 0.000003386 -0.000001336 9 1 -0.000003391 0.000003290 0.000007373 10 1 0.000004994 0.000006905 -0.000022451 11 8 -0.000040109 -0.000559122 0.000518338 12 6 -0.000296661 0.000033712 0.000103205 13 1 -0.000016367 0.000043450 -0.000036722 14 1 -0.000026971 0.000011946 -0.000026247 15 6 -0.000198949 -0.000313791 0.000090122 16 1 0.000043460 0.000129164 -0.000096783 17 1 0.000045140 0.000039659 -0.000052754 18 8 0.000065978 -0.000007640 0.000292103 19 16 -0.000251779 0.000498625 -0.000764728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764728 RMS 0.000224127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000631906 RMS 0.000134963 Search for a local minimum. Step number 19 out of a maximum of 97 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 14 15 16 17 18 19 DE= -1.50D-05 DEPred=-1.08D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 2.1493D+00 1.9272D-01 Trust test= 1.39D+00 RLast= 6.42D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00225 0.00313 0.01284 0.01647 0.01766 Eigenvalues --- 0.01958 0.02005 0.02028 0.02075 0.02164 Eigenvalues --- 0.02251 0.02397 0.02942 0.03193 0.04930 Eigenvalues --- 0.05813 0.09212 0.11653 0.15592 0.15819 Eigenvalues --- 0.15964 0.15997 0.16000 0.16063 0.16123 Eigenvalues --- 0.19247 0.22000 0.22602 0.24025 0.26242 Eigenvalues --- 0.28879 0.33570 0.34384 0.34749 0.34800 Eigenvalues --- 0.34910 0.35084 0.35515 0.35549 0.35670 Eigenvalues --- 0.35817 0.36763 0.37882 0.42965 0.47312 Eigenvalues --- 0.51703 0.51962 0.54021 0.62796 0.81565 Eigenvalues --- 1.02445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.09752353D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65302 -0.42561 -0.84458 0.82037 -0.20320 Iteration 1 RMS(Cart)= 0.00617626 RMS(Int)= 0.00003724 Iteration 2 RMS(Cart)= 0.00003905 RMS(Int)= 0.00002550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74312 0.00016 0.00092 -0.00021 0.00071 2.74383 R2 2.56445 -0.00010 -0.00038 0.00005 -0.00033 2.56412 R3 2.05395 0.00000 0.00003 -0.00002 0.00002 2.05397 R4 2.80860 0.00025 0.00072 -0.00013 0.00059 2.80919 R5 2.58501 -0.00030 -0.00061 0.00004 -0.00057 2.58443 R6 2.75354 0.00006 -0.00003 0.00007 0.00004 2.75358 R7 2.56628 -0.00037 -0.00014 -0.00016 -0.00029 2.56599 R8 2.55913 -0.00009 -0.00014 -0.00003 -0.00018 2.55895 R9 2.05378 0.00000 0.00005 -0.00002 0.00003 2.05381 R10 2.72950 0.00013 0.00028 -0.00004 0.00025 2.72975 R11 2.05247 0.00000 -0.00001 0.00000 -0.00001 2.05246 R12 2.05352 0.00000 0.00001 0.00000 0.00001 2.05353 R13 5.63094 -0.00025 -0.01874 -0.00564 -0.02437 5.60657 R14 5.13769 0.00010 -0.00919 -0.00473 -0.01393 5.12377 R15 2.78993 -0.00063 0.00026 -0.00053 -0.00026 2.78967 R16 2.04788 0.00000 -0.00016 0.00016 -0.00001 2.04787 R17 2.05211 -0.00002 -0.00008 0.00002 -0.00006 2.05205 R18 2.04572 -0.00002 -0.00023 0.00010 -0.00016 2.04556 R19 2.05188 0.00003 0.00006 0.00006 0.00012 2.05200 R20 2.78433 0.00023 0.00059 -0.00011 0.00048 2.78481 A1 2.12906 0.00003 0.00027 0.00006 0.00034 2.12940 A2 2.05113 -0.00003 -0.00046 0.00002 -0.00045 2.05068 A3 2.10248 0.00000 0.00021 -0.00004 0.00017 2.10265 A4 2.04304 -0.00009 -0.00033 0.00014 -0.00018 2.04286 A5 2.08362 0.00006 -0.00075 0.00040 -0.00035 2.08326 A6 2.15641 0.00003 0.00108 -0.00053 0.00054 2.15695 A7 2.05220 0.00001 -0.00011 -0.00002 -0.00012 2.05208 A8 2.15015 -0.00018 -0.00007 0.00006 0.00000 2.15015 A9 2.07967 0.00018 0.00018 0.00001 0.00020 2.07987 A10 2.12951 0.00001 0.00038 0.00002 0.00040 2.12991 A11 2.04700 -0.00001 -0.00012 -0.00011 -0.00023 2.04677 A12 2.10645 0.00000 -0.00023 0.00008 -0.00016 2.10629 A13 2.09791 0.00003 -0.00002 0.00001 0.00000 2.09791 A14 2.10432 -0.00002 -0.00014 0.00011 -0.00003 2.10428 A15 2.08088 -0.00001 0.00016 -0.00011 0.00004 2.08092 A16 2.11108 0.00002 -0.00006 -0.00004 -0.00010 2.11098 A17 2.09478 0.00000 0.00001 0.00014 0.00015 2.09493 A18 2.07728 -0.00002 0.00005 -0.00009 -0.00004 2.07724 A19 1.92235 0.00023 0.00453 0.00366 0.00825 1.93060 A20 1.71789 0.00029 0.00526 0.00414 0.00932 1.72721 A21 2.14533 -0.00004 0.00025 -0.00009 0.00016 2.14549 A22 2.10067 -0.00001 -0.00058 0.00038 -0.00020 2.10047 A23 2.02403 0.00006 0.00067 -0.00022 0.00045 2.02448 A24 1.58175 -0.00031 -0.00145 -0.00021 -0.00165 1.58011 A25 2.15463 -0.00006 0.00103 -0.00005 0.00096 2.15559 A26 2.10072 0.00017 -0.00102 0.00035 -0.00065 2.10007 A27 1.99308 -0.00002 0.00095 -0.00174 -0.00080 1.99228 A28 2.02782 -0.00011 0.00002 -0.00032 -0.00031 2.02751 A29 2.05309 0.00000 -0.00029 0.00037 0.00008 2.05316 D1 -0.07557 0.00000 0.00157 0.00196 0.00354 -0.07203 D2 3.08183 -0.00007 0.00188 0.00126 0.00315 3.08498 D3 3.10058 0.00001 0.00074 0.00086 0.00160 3.10218 D4 -0.02521 -0.00006 0.00105 0.00016 0.00122 -0.02400 D5 0.01827 -0.00001 -0.00047 -0.00029 -0.00076 0.01751 D6 -3.11372 -0.00001 -0.00051 -0.00133 -0.00185 -3.11557 D7 3.12432 -0.00002 0.00037 0.00084 0.00122 3.12553 D8 -0.00768 -0.00002 0.00033 -0.00020 0.00013 -0.00755 D9 0.09296 0.00002 -0.00236 -0.00201 -0.00437 0.08859 D10 -2.99630 0.00000 -0.00300 -0.00317 -0.00615 -3.00246 D11 -3.06516 0.00009 -0.00271 -0.00127 -0.00398 -3.06913 D12 0.12876 0.00008 -0.00335 -0.00242 -0.00576 0.12300 D13 -2.98124 0.00002 -0.00426 0.00028 -0.00398 -2.98523 D14 -0.02034 0.00004 -0.00186 0.00073 -0.00114 -0.02147 D15 0.17724 -0.00006 -0.00391 -0.00048 -0.00439 0.17285 D16 3.13814 -0.00003 -0.00151 -0.00003 -0.00154 3.13660 D17 -0.05845 -0.00003 0.00218 0.00045 0.00264 -0.05581 D18 3.10592 -0.00001 0.00112 0.00081 0.00193 3.10785 D19 3.03300 -0.00003 0.00276 0.00156 0.00434 3.03734 D20 -0.08582 0.00000 0.00170 0.00192 0.00363 -0.08218 D21 1.03970 0.00015 0.00178 0.00164 0.00342 1.04312 D22 -0.02264 0.00016 -0.00182 0.00145 -0.00037 -0.02301 D23 3.11279 -0.00002 0.00161 -0.00049 0.00113 3.11392 D24 -2.04878 0.00014 0.00115 0.00047 0.00162 -2.04716 D25 -3.11113 0.00015 -0.00245 0.00028 -0.00217 -3.11330 D26 0.02431 -0.00003 0.00098 -0.00166 -0.00067 0.02364 D27 0.00029 0.00002 -0.00111 0.00128 0.00017 0.00046 D28 -3.12814 0.00001 -0.00121 0.00056 -0.00065 -3.12879 D29 3.11834 -0.00001 -0.00001 0.00090 0.00090 3.11925 D30 -0.01008 -0.00001 -0.00011 0.00019 0.00008 -0.01001 D31 0.02188 0.00001 0.00021 -0.00140 -0.00120 0.02068 D32 -3.12922 0.00001 0.00025 -0.00037 -0.00013 -3.12935 D33 -3.13270 0.00001 0.00030 -0.00069 -0.00039 -3.13309 D34 -0.00061 0.00001 0.00035 0.00034 0.00068 0.00007 D35 -1.18095 0.00023 0.00480 0.00310 0.00785 -1.17310 D36 2.93814 0.00021 0.00634 0.00336 0.00974 2.94788 D37 -1.50897 0.00019 0.00032 -0.00185 -0.00167 -1.51064 D38 -1.18845 0.00028 0.00254 -0.00068 0.00200 -1.18646 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.022474 0.001800 NO RMS Displacement 0.006172 0.001200 NO Predicted change in Energy=-4.285766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559209 -1.523812 0.051155 2 6 0 -0.609350 -0.589324 0.627978 3 6 0 -0.940248 0.856737 0.531718 4 6 0 -2.236525 1.216251 -0.028328 5 6 0 -3.094332 0.285366 -0.509276 6 6 0 -2.739611 -1.114579 -0.478264 7 1 0 -1.306660 -2.580468 0.083999 8 1 0 -2.486599 2.273224 -0.066666 9 1 0 -4.049908 0.581091 -0.932442 10 1 0 -3.437613 -1.844236 -0.879848 11 8 0 1.880506 0.886238 -1.130684 12 6 0 0.534095 -1.066854 1.206674 13 1 0 1.211585 -0.441514 1.776180 14 1 0 0.720778 -2.135602 1.252508 15 6 0 -0.075531 1.842335 0.884782 16 1 0 0.913535 1.655224 1.282864 17 1 0 -0.356674 2.885018 0.771249 18 8 0 3.570516 -0.483979 0.148206 19 16 0 2.407080 -0.440793 -0.755241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451973 0.000000 3 C 2.506206 1.486557 0.000000 4 C 2.823654 2.517646 1.457133 0.000000 5 C 2.437993 2.869419 2.459717 1.354138 0.000000 6 C 1.356873 2.457168 2.853744 2.426583 1.444519 7 H 1.086914 2.178717 3.485554 3.910543 3.429395 8 H 3.910424 3.492961 2.180756 1.086829 2.125282 9 H 3.406121 3.955025 3.448148 2.123489 1.086116 10 H 2.120811 3.442007 3.940127 3.396216 2.188692 11 O 4.363109 3.386673 3.274310 4.274816 5.049377 12 C 2.434329 1.367622 2.515841 3.796596 4.235383 13 H 3.438659 2.157781 2.804376 4.230118 4.928751 14 H 2.648750 2.133133 3.497519 4.649850 4.849746 15 C 3.771893 2.502774 1.357864 2.428096 3.671609 16 H 4.211632 2.790349 2.153675 3.440175 4.599052 17 H 4.626274 3.486463 2.124114 2.637792 3.986566 18 O 5.234954 4.208628 4.721397 6.053402 6.741244 19 S 4.189827 3.321777 3.813719 4.983701 5.554578 6 7 8 9 10 6 C 0.000000 7 H 2.125633 0.000000 8 H 3.422081 4.997327 0.000000 9 H 2.190537 4.307437 2.461060 0.000000 10 H 1.086681 2.451938 4.303390 2.501975 0.000000 11 O 5.076849 4.863284 4.703985 5.941567 5.983376 12 C 3.682179 2.634351 4.679969 5.320209 4.553280 13 H 4.598639 3.712163 4.943930 6.005469 5.535084 14 H 4.001543 2.381979 5.609388 5.908796 4.682313 15 C 4.206965 4.660270 2.627578 4.548485 5.292289 16 H 4.911095 4.930277 3.709995 5.540497 5.987991 17 H 4.820420 5.589841 2.369172 4.674465 5.880829 18 O 6.372426 5.309071 6.658601 7.770008 7.212562 19 S 5.197993 4.367425 5.638095 6.539751 6.012122 11 12 13 14 15 11 O 0.000000 12 C 3.330261 0.000000 13 H 3.265002 1.083688 0.000000 14 H 4.019464 1.085898 1.839853 0.000000 15 C 2.966868 2.989756 2.768975 4.073489 0.000000 16 H 2.711382 2.749452 2.174512 3.795845 1.082465 17 H 3.552105 4.074354 3.812498 5.157436 1.085873 18 O 2.523725 3.268019 2.866471 3.473953 4.387247 19 S 1.476228 2.783727 2.799517 3.122026 3.750427 16 17 18 19 16 H 0.000000 17 H 1.840536 0.000000 18 O 3.594883 5.211635 0.000000 19 S 3.282962 4.585796 1.473656 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 -1.600549 -1.545083 0.064853 2 6 0 -0.715362 -0.553526 0.649218 3 6 0 -1.101956 0.873381 0.493224 4 6 0 -2.387605 1.159654 -0.129987 5 6 0 -3.185049 0.178566 -0.615003 6 6 0 -2.773875 -1.203250 -0.524690 7 1 0 -1.305758 -2.588421 0.141832 8 1 0 -2.679709 2.203247 -0.212362 9 1 0 -4.133639 0.419942 -1.085706 10 1 0 -3.423492 -1.974107 -0.930465 11 8 0 1.782000 0.973500 -1.053993 12 6 0 0.421862 -0.963651 1.288678 13 1 0 1.048348 -0.292740 1.864676 14 1 0 0.650865 -2.021500 1.376356 15 6 0 -0.294560 1.905513 0.849046 16 1 0 0.683980 1.773276 1.292558 17 1 0 -0.613948 2.931214 0.690781 18 8 0 3.472848 -0.283287 0.335505 19 16 0 2.347321 -0.317640 -0.615112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8904712 0.5725142 0.5164682 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 657.9745404316 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= 4.77D-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 -0.000749 -0.000289 -0.000064 Ang= -0.09 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) = -858.201015900 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0067 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 0.000022449 0.000046758 -0.000007458 2 6 0.000024261 -0.000128434 0.000032461 3 6 0.000192559 0.000060989 -0.000001301 4 6 -0.000038313 -0.000002238 -0.000043241 5 6 0.000011370 0.000021900 0.000024374 6 6 0.000005338 -0.000014306 -0.000023680 7 1 -0.000007817 -0.000004930 0.000005201 8 1 0.000008401 0.000000665 -0.000000696 9 1 -0.000001712 -0.000000962 -0.000000796 10 1 -0.000002249 0.000001408 0.000009615 11 8 -0.000032875 -0.000297368 0.000280674 12 6 -0.000056003 0.000044392 0.000034725 13 1 -0.000072201 -0.000022234 0.000053610 14 1 0.000027578 0.000006026 -0.000012572 15 6 -0.000228363 -0.000058974 0.000136607 16 1 0.000053830 0.000058923 -0.000062968 17 1 0.000102000 0.000022904 -0.000097874 18 8 -0.000025473 0.000014757 0.000075736 19 16 0.000017220 0.000250724 -0.000402416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402416 RMS 0.000101591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000339802 RMS 0.000082464 Search for a local minimum. Step number 20 out of a maximum of 97 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 14 15 16 17 18 19 20 DE= -9.34D-06 DEPred=-4.29D-06 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 2.1493D+00 1.1054D-01 Trust test= 2.18D+00 RLast= 3.68D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00197 0.00268 0.01363 0.01628 0.01768 Eigenvalues --- 0.01901 0.01986 0.02028 0.02075 0.02085 Eigenvalues --- 0.02195 0.02398 0.02953 0.03237 0.04478 Eigenvalues --- 0.06332 0.09470 0.10809 0.15480 0.15800 Eigenvalues --- 0.15963 0.15998 0.16000 0.16032 0.16135 Eigenvalues --- 0.19335 0.21854 0.22224 0.22895 0.25220 Eigenvalues --- 0.28364 0.33276 0.34361 0.34750 0.34805 Eigenvalues --- 0.34913 0.35087 0.35516 0.35536 0.35673 Eigenvalues --- 0.35814 0.36864 0.37875 0.45521 0.47270 Eigenvalues --- 0.51702 0.52452 0.53945 0.63657 0.81236 Eigenvalues --- 1.00355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.30829430D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12506 -1.32682 -0.09885 0.60320 -0.30260 Iteration 1 RMS(Cart)= 0.00555297 RMS(Int)= 0.00003193 Iteration 2 RMS(Cart)= 0.00003875 RMS(Int)= 0.00001807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74383 -0.00003 0.00019 -0.00011 0.00008 2.74391 R2 2.56412 0.00000 -0.00011 0.00002 -0.00009 2.56403 R3 2.05397 0.00000 0.00002 0.00001 0.00003 2.05400 R4 2.80919 0.00005 0.00041 -0.00006 0.00036 2.80954 R5 2.58443 -0.00006 -0.00020 -0.00002 -0.00021 2.58422 R6 2.75358 0.00003 -0.00008 0.00004 -0.00004 2.75354 R7 2.56599 -0.00010 -0.00031 0.00019 -0.00012 2.56587 R8 2.55895 -0.00002 -0.00009 0.00005 -0.00004 2.55891 R9 2.05381 0.00000 0.00002 0.00000 0.00002 2.05383 R10 2.72975 0.00001 0.00006 -0.00005 0.00001 2.72976 R11 2.05246 0.00000 0.00000 0.00001 0.00001 2.05247 R12 2.05353 0.00000 0.00001 -0.00001 0.00000 2.05353 R13 5.60657 -0.00005 -0.01902 -0.00571 -0.02475 5.58182 R14 5.12377 0.00007 -0.01195 -0.00355 -0.01549 5.10828 R15 2.78967 -0.00032 -0.00032 0.00001 -0.00031 2.78935 R16 2.04787 -0.00003 0.00005 -0.00007 -0.00002 2.04785 R17 2.05205 0.00000 -0.00004 0.00001 -0.00003 2.05202 R18 2.04556 0.00004 -0.00005 -0.00004 -0.00006 2.04550 R19 2.05200 0.00001 0.00015 -0.00008 0.00007 2.05208 R20 2.78481 0.00003 0.00041 -0.00018 0.00023 2.78504 A1 2.12940 0.00001 0.00019 -0.00001 0.00018 2.12958 A2 2.05068 0.00000 -0.00019 0.00005 -0.00013 2.05054 A3 2.10265 -0.00001 0.00004 -0.00007 -0.00004 2.10261 A4 2.04286 -0.00001 -0.00011 0.00007 -0.00003 2.04283 A5 2.08326 0.00005 0.00023 -0.00023 0.00000 2.08326 A6 2.15695 -0.00004 -0.00013 0.00014 0.00001 2.15696 A7 2.05208 -0.00001 -0.00003 -0.00005 -0.00008 2.05199 A8 2.15015 0.00006 -0.00036 0.00056 0.00020 2.15035 A9 2.07987 -0.00005 0.00044 -0.00054 -0.00011 2.07977 A10 2.12991 0.00000 0.00017 0.00002 0.00019 2.13011 A11 2.04677 -0.00001 -0.00014 -0.00001 -0.00014 2.04662 A12 2.10629 0.00001 -0.00003 0.00000 -0.00003 2.10626 A13 2.09791 0.00000 0.00003 -0.00003 0.00001 2.09792 A14 2.10428 0.00000 -0.00002 0.00002 0.00000 2.10428 A15 2.08092 0.00000 -0.00001 0.00000 0.00000 2.08092 A16 2.11098 0.00000 -0.00007 0.00000 -0.00007 2.11092 A17 2.09493 0.00000 0.00014 -0.00007 0.00007 2.09500 A18 2.07724 0.00000 -0.00006 0.00006 0.00000 2.07724 A19 1.93060 0.00034 0.00671 0.00267 0.00934 1.93993 A20 1.72721 0.00030 0.00697 0.00258 0.00959 1.73680 A21 2.14549 -0.00004 -0.00022 0.00023 0.00001 2.14550 A22 2.10047 0.00003 0.00017 0.00004 0.00021 2.10068 A23 2.02448 0.00000 0.00024 -0.00022 0.00002 2.02449 A24 1.58011 0.00003 -0.00006 -0.00014 -0.00021 1.57989 A25 2.15559 -0.00005 0.00062 0.00006 0.00071 2.15630 A26 2.10007 0.00007 0.00030 -0.00013 0.00014 2.10021 A27 1.99228 -0.00022 -0.00358 -0.00145 -0.00504 1.98723 A28 2.02751 -0.00002 -0.00094 0.00007 -0.00085 2.02666 A29 2.05316 -0.00005 0.00041 -0.00017 0.00025 2.05341 D1 -0.07203 -0.00003 0.00202 -0.00015 0.00187 -0.07016 D2 3.08498 -0.00006 0.00265 0.00083 0.00347 3.08845 D3 3.10218 0.00000 0.00062 0.00088 0.00150 3.10368 D4 -0.02400 -0.00004 0.00124 0.00186 0.00310 -0.02090 D5 0.01751 -0.00001 -0.00020 0.00001 -0.00019 0.01732 D6 -3.11557 0.00002 -0.00154 0.00148 -0.00006 -3.11563 D7 3.12553 -0.00004 0.00125 -0.00105 0.00020 3.12573 D8 -0.00755 -0.00001 -0.00010 0.00042 0.00032 -0.00723 D9 0.08859 0.00005 -0.00251 -0.00041 -0.00292 0.08567 D10 -3.00246 0.00005 -0.00344 0.00029 -0.00316 -3.00562 D11 -3.06913 0.00009 -0.00316 -0.00143 -0.00459 -3.07373 D12 0.12300 0.00009 -0.00409 -0.00074 -0.00483 0.11817 D13 -2.98523 0.00009 -0.00115 -0.00090 -0.00205 -2.98728 D14 -0.02147 0.00004 0.00014 -0.00055 -0.00042 -0.02189 D15 0.17285 0.00005 -0.00048 0.00014 -0.00034 0.17251 D16 3.13660 0.00000 0.00080 0.00049 0.00129 3.13790 D17 -0.05581 -0.00003 0.00129 0.00118 0.00247 -0.05334 D18 3.10785 -0.00001 0.00125 0.00022 0.00147 3.10932 D19 3.03734 -0.00003 0.00217 0.00054 0.00270 3.04005 D20 -0.08218 -0.00001 0.00213 -0.00042 0.00171 -0.08048 D21 1.04312 0.00021 0.00278 0.00075 0.00352 1.04664 D22 -0.02301 0.00011 -0.00050 -0.00021 -0.00070 -0.02371 D23 3.11392 -0.00002 -0.00151 -0.00114 -0.00265 3.11127 D24 -2.04716 0.00021 0.00184 0.00144 0.00327 -2.04389 D25 -3.11330 0.00010 -0.00143 0.00048 -0.00094 -3.11423 D26 0.02364 -0.00002 -0.00244 -0.00045 -0.00290 0.02074 D27 0.00046 0.00000 0.00056 -0.00134 -0.00078 -0.00032 D28 -3.12879 0.00001 -0.00015 -0.00077 -0.00092 -3.12971 D29 3.11925 -0.00002 0.00060 -0.00035 0.00025 3.11949 D30 -0.01001 -0.00001 -0.00011 0.00023 0.00011 -0.00989 D31 0.02068 0.00002 -0.00116 0.00074 -0.00042 0.02026 D32 -3.12935 0.00000 0.00017 -0.00071 -0.00054 -3.12989 D33 -3.13309 0.00001 -0.00046 0.00017 -0.00029 -3.13338 D34 0.00007 -0.00001 0.00087 -0.00128 -0.00041 -0.00034 D35 -1.17310 0.00004 0.00512 0.00109 0.00626 -1.16684 D36 2.94788 0.00002 0.00606 0.00177 0.00779 2.95566 D37 -1.51064 0.00008 -0.00112 -0.00133 -0.00236 -1.51301 D38 -1.18646 0.00010 0.00165 -0.00065 0.00091 -1.18555 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.021523 0.001800 NO RMS Displacement 0.005554 0.001200 NO Predicted change in Energy=-2.117529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559714 -1.524566 0.054199 2 6 0 -0.609378 -0.590002 0.630218 3 6 0 -0.939477 0.856326 0.532319 4 6 0 -2.233921 1.215965 -0.031816 5 6 0 -3.091885 0.285077 -0.512424 6 6 0 -2.738842 -1.115216 -0.477839 7 1 0 -1.308336 -2.581435 0.089569 8 1 0 -2.482836 2.273128 -0.072630 9 1 0 -4.046382 0.581011 -0.937879 10 1 0 -3.437160 -1.844940 -0.878747 11 8 0 1.873359 0.894579 -1.119295 12 6 0 0.534476 -1.067439 1.207915 13 1 0 1.213370 -0.441691 1.775276 14 1 0 0.721250 -2.136141 1.254061 15 6 0 -0.075785 1.841886 0.887745 16 1 0 0.911796 1.655538 1.289763 17 1 0 -0.355303 2.884644 0.770574 18 8 0 3.568697 -0.490022 0.137151 19 16 0 2.401907 -0.436379 -0.761596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452015 0.000000 3 C 2.506380 1.486746 0.000000 4 C 2.823555 2.517726 1.457112 0.000000 5 C 2.437912 2.869535 2.459811 1.354118 0.000000 6 C 1.356825 2.457287 2.853964 2.426579 1.444526 7 H 1.086928 2.178680 3.485725 3.910458 3.429334 8 H 3.910335 3.493044 2.180653 1.086839 2.125254 9 H 3.406053 3.955149 3.448208 2.123471 1.086120 10 H 2.120810 3.442122 3.940351 3.396206 2.188694 11 O 4.360658 3.380645 3.262107 4.260945 5.039189 12 C 2.434267 1.367509 2.515917 3.796694 4.235488 13 H 3.438709 2.157676 2.804379 4.230511 4.929197 14 H 2.648865 2.133142 3.497682 4.650067 4.850026 15 C 3.772246 2.503022 1.357800 2.427947 3.671646 16 H 4.212843 2.791312 2.153991 3.440253 4.599511 17 H 4.626547 3.486749 2.124170 2.637713 3.986566 18 O 5.232376 4.208257 4.721488 6.050564 6.736919 19 S 4.188569 3.320931 3.809219 4.975311 5.546560 6 7 8 9 10 6 C 0.000000 7 H 2.125581 0.000000 8 H 3.422076 4.997253 0.000000 9 H 2.190545 4.307390 2.461015 0.000000 10 H 1.086680 2.451929 4.303376 2.501977 0.000000 11 O 5.071799 4.864895 4.687466 5.930816 5.980339 12 C 3.682208 2.634167 4.680102 5.320346 4.553302 13 H 4.598929 3.712023 4.944385 6.006008 5.535376 14 H 4.001750 2.381921 5.609628 5.909131 4.682525 15 C 4.207273 4.660690 2.627201 4.548445 5.292639 16 H 4.912093 4.931672 3.709590 5.540806 5.989091 17 H 4.820650 5.590175 2.368827 4.674356 5.881077 18 O 6.368212 5.306762 6.655829 7.764808 7.207627 19 S 5.193134 4.369399 5.628216 6.530436 6.007702 11 12 13 14 15 11 O 0.000000 12 C 3.325361 0.000000 13 H 3.255725 1.083677 0.000000 14 H 4.018139 1.085881 1.839839 0.000000 15 C 2.953771 2.989832 2.768457 4.073591 0.000000 16 H 2.703187 2.750213 2.173716 3.796632 1.082432 17 H 3.535378 4.074547 3.812436 5.157616 1.085912 18 O 2.523875 3.269012 2.869382 3.473493 4.391291 19 S 1.476062 2.786486 2.801493 3.126767 3.748302 16 17 18 19 16 H 0.000000 17 H 1.840054 0.000000 18 O 3.604312 5.214152 0.000000 19 S 3.287038 4.580278 1.473778 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 -1.600567 -1.545811 0.066554 2 6 0 -0.714823 -0.555028 0.651494 3 6 0 -1.099903 0.872416 0.494871 4 6 0 -2.383074 1.159809 -0.132863 5 6 0 -3.180793 0.179451 -0.618845 6 6 0 -2.772033 -1.202917 -0.525954 7 1 0 -1.307501 -2.589518 0.145300 8 1 0 -2.673463 2.203754 -0.216953 9 1 0 -4.127847 0.421791 -1.092148 10 1 0 -3.422059 -1.973232 -0.932099 11 8 0 1.776279 0.981425 -1.040393 12 6 0 0.422311 -0.966067 1.290287 13 1 0 1.050200 -0.295491 1.865126 14 1 0 0.650917 -2.024022 1.377517 15 6 0 -0.293428 1.903913 0.854361 16 1 0 0.683120 1.771726 1.302180 17 1 0 -0.610543 2.929911 0.693211 18 8 0 3.472675 -0.292015 0.327283 19 16 0 2.343713 -0.314674 -0.619793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8885431 0.5736528 0.5172421 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 658.1678754383 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= 4.77D-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= 0.999999 -0.001126 -0.000152 0.000080 Ang= -0.13 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) = -858.201020148 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0067 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 0.000039621 0.000012491 0.000041701 2 6 -0.000054348 0.000012666 -0.000044338 3 6 0.000114342 -0.000120191 0.000011586 4 6 -0.000016314 0.000034456 0.000003831 5 6 0.000002195 -0.000013504 -0.000009771 6 6 -0.000038366 0.000022276 0.000005976 7 1 -0.000003995 0.000001825 -0.000007634 8 1 0.000000342 -0.000005123 0.000003348 9 1 0.000003503 0.000000479 -0.000007959 10 1 0.000006096 -0.000001168 -0.000003334 11 8 0.000009682 -0.000053370 0.000040736 12 6 0.000010873 0.000013768 -0.000000314 13 1 -0.000042188 -0.000021218 0.000040862 14 1 0.000009314 -0.000007308 0.000006725 15 6 -0.000112126 0.000087640 0.000076187 16 1 0.000026661 -0.000017934 -0.000012968 17 1 0.000038074 -0.000006671 -0.000056365 18 8 -0.000088329 0.000028946 -0.000059377 19 16 0.000094963 0.000031940 -0.000028894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120191 RMS 0.000042747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000133327 RMS 0.000040681 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -4.25D-06 DEPred=-2.12D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 2.1493D+00 1.0910D-01 Trust test= 2.01D+00 RLast= 3.64D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00250 0.00259 0.01309 0.01622 0.01760 Eigenvalues --- 0.01846 0.01987 0.02029 0.02067 0.02082 Eigenvalues --- 0.02199 0.02405 0.02977 0.03149 0.04198 Eigenvalues --- 0.06401 0.09195 0.10039 0.14995 0.15793 Eigenvalues --- 0.15977 0.15997 0.16001 0.16035 0.16139 Eigenvalues --- 0.19035 0.19720 0.22032 0.22658 0.24924 Eigenvalues --- 0.27090 0.33366 0.34394 0.34750 0.34803 Eigenvalues --- 0.34911 0.35085 0.35492 0.35542 0.35672 Eigenvalues --- 0.35784 0.36823 0.37933 0.43922 0.47102 Eigenvalues --- 0.51684 0.52250 0.53973 0.65376 0.80170 Eigenvalues --- 1.00903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.67856052D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27596 -0.31730 -0.14705 0.21065 -0.02227 Iteration 1 RMS(Cart)= 0.00214588 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74391 -0.00003 -0.00002 0.00000 -0.00002 2.74389 R2 2.56403 0.00002 -0.00001 0.00002 0.00002 2.56404 R3 2.05400 0.00000 0.00001 -0.00001 0.00000 2.05399 R4 2.80954 -0.00002 0.00010 -0.00010 0.00001 2.80955 R5 2.58422 0.00001 -0.00013 0.00002 -0.00011 2.58411 R6 2.75354 0.00003 0.00003 0.00005 0.00009 2.75363 R7 2.56587 0.00002 -0.00016 0.00011 -0.00005 2.56582 R8 2.55891 0.00000 -0.00003 0.00001 -0.00001 2.55890 R9 2.05383 -0.00001 0.00000 -0.00002 -0.00001 2.05381 R10 2.72976 -0.00002 0.00003 -0.00004 0.00000 2.72976 R11 2.05247 0.00000 0.00001 0.00000 0.00000 2.05247 R12 2.05353 0.00000 0.00000 0.00000 0.00000 2.05352 R13 5.58182 0.00002 -0.00309 -0.00119 -0.00428 5.57754 R14 5.10828 0.00002 -0.00181 -0.00013 -0.00194 5.10634 R15 2.78935 -0.00007 -0.00025 0.00002 -0.00024 2.78912 R16 2.04785 -0.00002 0.00000 -0.00002 -0.00003 2.04782 R17 2.05202 0.00001 -0.00001 0.00004 0.00003 2.05205 R18 2.04550 0.00003 0.00004 0.00004 0.00008 2.04558 R19 2.05208 -0.00001 0.00002 -0.00003 -0.00002 2.05206 R20 2.78504 -0.00011 -0.00002 -0.00010 -0.00012 2.78492 A1 2.12958 0.00001 -0.00001 0.00003 0.00002 2.12960 A2 2.05054 0.00000 0.00002 0.00002 0.00004 2.05058 A3 2.10261 -0.00001 -0.00002 -0.00003 -0.00006 2.10255 A4 2.04283 0.00000 -0.00002 0.00000 -0.00002 2.04281 A5 2.08326 -0.00001 0.00018 -0.00010 0.00008 2.08335 A6 2.15696 0.00001 -0.00016 0.00010 -0.00006 2.15690 A7 2.05199 -0.00001 0.00000 -0.00001 -0.00001 2.05198 A8 2.15035 0.00012 -0.00009 0.00033 0.00024 2.15059 A9 2.07977 -0.00012 0.00008 -0.00033 -0.00025 2.07952 A10 2.13011 0.00001 -0.00003 0.00003 0.00000 2.13010 A11 2.04662 0.00000 -0.00001 -0.00001 -0.00002 2.04661 A12 2.10626 0.00000 0.00004 -0.00003 0.00001 2.10627 A13 2.09792 -0.00001 0.00002 -0.00003 -0.00001 2.09791 A14 2.10428 0.00000 0.00001 0.00001 0.00002 2.10430 A15 2.08092 0.00000 -0.00003 0.00002 -0.00001 2.08091 A16 2.11092 0.00000 0.00001 0.00000 0.00001 2.11092 A17 2.09500 0.00000 0.00002 -0.00004 -0.00002 2.09498 A18 2.07724 0.00001 -0.00003 0.00004 0.00002 2.07725 A19 1.93993 0.00012 -0.00003 -0.00004 -0.00006 1.93987 A20 1.73680 0.00008 -0.00107 -0.00036 -0.00143 1.73536 A21 2.14550 -0.00001 -0.00004 0.00003 -0.00001 2.14549 A22 2.10068 0.00001 0.00013 -0.00004 0.00009 2.10077 A23 2.02449 -0.00001 0.00000 -0.00003 -0.00003 2.02446 A24 1.57989 0.00007 0.00005 -0.00047 -0.00042 1.57947 A25 2.15630 -0.00003 0.00008 -0.00016 -0.00008 2.15622 A26 2.10021 0.00000 0.00030 -0.00008 0.00021 2.10042 A27 1.98723 -0.00013 -0.00214 -0.00017 -0.00231 1.98492 A28 2.02666 0.00003 -0.00039 0.00024 -0.00015 2.02651 A29 2.05341 -0.00007 -0.00008 -0.00010 -0.00017 2.05323 D1 -0.07016 -0.00001 -0.00028 0.00021 -0.00007 -0.07023 D2 3.08845 -0.00003 -0.00038 0.00004 -0.00034 3.08811 D3 3.10368 0.00000 0.00003 -0.00025 -0.00023 3.10345 D4 -0.02090 -0.00003 -0.00007 -0.00043 -0.00050 -0.02139 D5 0.01732 -0.00001 0.00001 0.00010 0.00010 0.01743 D6 -3.11563 0.00000 0.00027 -0.00054 -0.00027 -3.11589 D7 3.12573 -0.00001 -0.00031 0.00058 0.00027 3.12599 D8 -0.00723 -0.00001 -0.00005 -0.00006 -0.00010 -0.00733 D9 0.08567 0.00002 0.00036 -0.00016 0.00020 0.08587 D10 -3.00562 0.00002 0.00078 -0.00009 0.00069 -3.00493 D11 -3.07373 0.00004 0.00046 0.00002 0.00048 -3.07325 D12 0.11817 0.00004 0.00088 0.00009 0.00097 0.11914 D13 -2.98728 0.00007 0.00012 0.00053 0.00065 -2.98662 D14 -0.02189 0.00001 0.00077 0.00027 0.00103 -0.02086 D15 0.17251 0.00004 0.00002 0.00034 0.00036 0.17287 D16 3.13790 -0.00002 0.00066 0.00008 0.00075 3.13864 D17 -0.05334 -0.00002 -0.00017 -0.00022 -0.00039 -0.05373 D18 3.10932 -0.00001 -0.00024 0.00020 -0.00004 3.10928 D19 3.04005 -0.00001 -0.00058 -0.00027 -0.00084 3.03920 D20 -0.08048 0.00000 -0.00065 0.00015 -0.00049 -0.08097 D21 1.04664 0.00011 0.00116 0.00025 0.00141 1.04805 D22 -0.02371 0.00004 0.00049 -0.00004 0.00045 -0.02326 D23 3.11127 0.00000 -0.00129 -0.00029 -0.00159 3.10968 D24 -2.04389 0.00010 0.00159 0.00031 0.00190 -2.04199 D25 -3.11423 0.00003 0.00092 0.00002 0.00094 -3.11329 D26 0.02074 -0.00001 -0.00086 -0.00023 -0.00110 0.01964 D27 -0.00032 0.00001 -0.00011 0.00054 0.00043 0.00011 D28 -3.12971 0.00001 -0.00012 0.00058 0.00047 -3.12924 D29 3.11949 0.00000 -0.00004 0.00011 0.00007 3.11956 D30 -0.00989 0.00000 -0.00005 0.00015 0.00010 -0.00979 D31 0.02026 0.00000 0.00020 -0.00049 -0.00028 0.01997 D32 -3.12989 0.00000 -0.00006 0.00014 0.00008 -3.12981 D33 -3.13338 0.00000 0.00021 -0.00053 -0.00032 -3.13370 D34 -0.00034 0.00000 -0.00005 0.00010 0.00005 -0.00029 D35 -1.16684 -0.00003 -0.00295 -0.00082 -0.00376 -1.17060 D36 2.95566 -0.00002 -0.00264 -0.00042 -0.00307 2.95260 D37 -1.51301 0.00001 0.00287 0.00078 0.00367 -1.50934 D38 -1.18555 0.00000 0.00244 0.00067 0.00311 -1.18244 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.012663 0.001800 NO RMS Displacement 0.002146 0.001200 NO Predicted change in Energy=-3.385159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560219 -1.525000 0.054590 2 6 0 -0.609590 -0.590936 0.630914 3 6 0 -0.938865 0.855567 0.532783 4 6 0 -2.233044 1.215856 -0.031667 5 6 0 -3.091229 0.285420 -0.512732 6 6 0 -2.738962 -1.115060 -0.477867 7 1 0 -1.309381 -2.581996 0.089913 8 1 0 -2.481369 2.273145 -0.072613 9 1 0 -4.045307 0.581841 -0.938796 10 1 0 -3.437392 -1.844435 -0.879214 11 8 0 1.869521 0.894600 -1.121270 12 6 0 0.533607 -1.068868 1.209367 13 1 0 1.212234 -0.443487 1.777423 14 1 0 0.720264 -2.137626 1.255109 15 6 0 -0.074733 1.840905 0.887654 16 1 0 0.913072 1.654236 1.289089 17 1 0 -0.353129 2.883779 0.768947 18 8 0 3.568375 -0.483321 0.137179 19 16 0 2.401984 -0.434299 -0.762245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452005 0.000000 3 C 2.506361 1.486749 0.000000 4 C 2.823548 2.517760 1.457159 0.000000 5 C 2.437922 2.869575 2.459846 1.354111 0.000000 6 C 1.356833 2.457301 2.853968 2.426566 1.444525 7 H 1.086926 2.178695 3.485722 3.910450 3.429320 8 H 3.910320 3.493060 2.180677 1.086831 2.125250 9 H 3.406062 3.955193 3.448253 2.123477 1.086122 10 H 2.120803 3.442123 3.940352 3.396199 2.188702 11 O 4.358925 3.379787 3.259516 4.256933 5.034924 12 C 2.434270 1.367452 2.515829 3.796642 4.235464 13 H 3.438650 2.157606 2.804264 4.230386 4.929088 14 H 2.648992 2.133162 3.497666 4.650125 4.850144 15 C 3.772265 2.503166 1.357774 2.427786 3.671494 16 H 4.212920 2.791503 2.153959 3.440148 4.599418 17 H 4.626522 3.486900 2.124266 2.637618 3.986398 18 O 5.233966 4.208414 4.718510 6.047494 6.735257 19 S 4.189976 3.321897 3.808165 4.973956 5.545777 6 7 8 9 10 6 C 0.000000 7 H 2.125553 0.000000 8 H 3.422064 4.997236 0.000000 9 H 2.190540 4.307366 2.461033 0.000000 10 H 1.086678 2.451863 4.303376 2.501984 0.000000 11 O 5.068611 4.864063 4.682981 5.925901 5.976974 12 C 3.682201 2.634262 4.680022 5.320329 4.553296 13 H 4.598836 3.712069 4.944232 6.005904 5.535286 14 H 4.001887 2.382144 5.609653 5.909263 4.682670 15 C 4.207196 4.660773 2.626945 4.548255 5.292544 16 H 4.912076 4.931833 3.709381 5.540670 5.989054 17 H 4.820525 5.590188 2.368650 4.674129 5.880911 18 O 6.368664 5.310290 6.651430 7.762761 7.208776 19 S 5.193615 4.371842 5.626098 6.529263 6.008367 11 12 13 14 15 11 O 0.000000 12 C 3.327423 0.000000 13 H 3.259590 1.083662 0.000000 14 H 4.020245 1.085899 1.839824 0.000000 15 C 2.951507 2.990043 2.768830 4.073789 0.000000 16 H 2.702161 2.750572 2.174490 3.796912 1.082476 17 H 3.531278 4.074763 3.812884 5.157813 1.085902 18 O 2.523583 3.271432 2.871130 3.478251 4.386055 19 S 1.475937 2.789401 2.804550 3.130371 3.746044 16 17 18 19 16 H 0.000000 17 H 1.839997 0.000000 18 O 3.598150 5.207177 0.000000 19 S 3.284327 4.576553 1.473715 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 -1.602206 -1.545532 0.065212 2 6 0 -0.715325 -0.556677 0.651667 3 6 0 -1.098287 0.871488 0.496402 4 6 0 -2.380894 1.161384 -0.131443 5 6 0 -3.179670 0.182713 -0.619069 6 6 0 -2.772935 -1.200335 -0.527434 7 1 0 -1.310614 -2.589741 0.142751 8 1 0 -2.669751 2.205829 -0.214504 9 1 0 -4.126040 0.426917 -1.092787 10 1 0 -3.423722 -1.969280 -0.934949 11 8 0 1.773753 0.980161 -1.041135 12 6 0 0.420716 -0.969949 1.290840 13 1 0 1.048874 -0.300935 1.867176 14 1 0 0.648270 -2.028276 1.376501 15 6 0 -0.290448 1.901641 0.856585 16 1 0 0.686202 1.767750 1.303776 17 1 0 -0.605449 2.928221 0.695063 18 8 0 3.472045 -0.289452 0.327208 19 16 0 2.343759 -0.314659 -0.620511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8881079 0.5737960 0.5175035 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 658.1928703690 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= 4.77D-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 -0.000566 -0.000045 0.000228 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) = -858.201020692 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0067 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 0.000015357 0.000003729 -0.000001979 2 6 -0.000048077 0.000041334 -0.000007153 3 6 0.000018196 -0.000085685 0.000000181 4 6 0.000005399 0.000012810 -0.000006180 5 6 -0.000008934 -0.000012849 0.000003171 6 6 -0.000004385 0.000015762 -0.000016132 7 1 -0.000001929 0.000000627 0.000004018 8 1 -0.000000855 -0.000001246 0.000001921 9 1 -0.000000121 0.000000561 0.000001506 10 1 -0.000001003 -0.000002486 0.000007080 11 8 -0.000023672 0.000040234 -0.000017984 12 6 0.000030676 -0.000009119 -0.000002664 13 1 -0.000008576 -0.000000481 0.000012126 14 1 -0.000003956 -0.000000981 0.000007277 15 6 0.000012159 0.000062540 0.000012522 16 1 -0.000006938 -0.000012916 0.000010400 17 1 -0.000002873 -0.000009447 -0.000007170 18 8 -0.000038163 0.000001868 -0.000032943 19 16 0.000067692 -0.000044255 0.000032003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085685 RMS 0.000023590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050274 RMS 0.000013722 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -5.45D-07 DEPred=-3.39D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 9.66D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00234 0.00253 0.01315 0.01644 0.01763 Eigenvalues --- 0.01891 0.02007 0.02042 0.02077 0.02107 Eigenvalues --- 0.02202 0.02429 0.02991 0.03171 0.04143 Eigenvalues --- 0.05574 0.09080 0.09720 0.15234 0.15782 Eigenvalues --- 0.15970 0.15996 0.15999 0.16032 0.16126 Eigenvalues --- 0.18282 0.19251 0.22018 0.22616 0.24682 Eigenvalues --- 0.26350 0.33352 0.34376 0.34749 0.34797 Eigenvalues --- 0.34908 0.35083 0.35458 0.35530 0.35665 Eigenvalues --- 0.35768 0.36632 0.37775 0.41175 0.47676 Eigenvalues --- 0.51673 0.51897 0.53962 0.61655 0.81302 Eigenvalues --- 1.00812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.79893843D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10321 -0.05770 -0.09514 0.05853 -0.00891 Iteration 1 RMS(Cart)= 0.00041885 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74389 -0.00001 -0.00003 0.00001 -0.00002 2.74387 R2 2.56404 0.00001 0.00001 0.00001 0.00002 2.56406 R3 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R4 2.80955 -0.00004 -0.00001 -0.00011 -0.00013 2.80942 R5 2.58411 0.00003 0.00001 0.00003 0.00004 2.58415 R6 2.75363 0.00001 0.00000 0.00003 0.00003 2.75366 R7 2.56582 0.00003 0.00001 0.00003 0.00004 2.56587 R8 2.55890 0.00000 0.00001 0.00001 0.00001 2.55891 R9 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R10 2.72976 -0.00001 -0.00001 -0.00001 -0.00003 2.72973 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R13 5.57754 0.00000 -0.00045 -0.00053 -0.00098 5.57656 R14 5.10634 0.00002 -0.00029 0.00023 -0.00006 5.10628 R15 2.78912 0.00005 -0.00002 0.00004 0.00003 2.78914 R16 2.04782 0.00000 0.00000 0.00001 0.00001 2.04783 R17 2.05205 0.00000 0.00001 0.00000 0.00000 2.05206 R18 2.04558 0.00000 0.00001 0.00000 0.00001 2.04559 R19 2.05206 -0.00001 -0.00001 -0.00002 -0.00003 2.05203 R20 2.78492 -0.00005 -0.00002 -0.00004 -0.00006 2.78485 A1 2.12960 0.00000 0.00000 0.00001 0.00001 2.12960 A2 2.05058 0.00000 0.00002 -0.00002 0.00000 2.05058 A3 2.10255 0.00000 -0.00002 0.00000 -0.00001 2.10254 A4 2.04281 0.00000 0.00001 0.00000 0.00000 2.04282 A5 2.08335 0.00000 0.00002 0.00001 0.00002 2.08337 A6 2.15690 0.00000 -0.00003 0.00000 -0.00003 2.15687 A7 2.05198 0.00000 0.00000 0.00002 0.00002 2.05200 A8 2.15059 0.00003 0.00004 0.00003 0.00007 2.15066 A9 2.07952 -0.00003 -0.00005 -0.00004 -0.00009 2.07943 A10 2.13010 0.00000 -0.00001 0.00001 0.00000 2.13010 A11 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 A12 2.10627 0.00000 0.00001 -0.00001 0.00000 2.10627 A13 2.09791 -0.00001 0.00000 -0.00003 -0.00003 2.09789 A14 2.10430 0.00000 0.00000 0.00001 0.00001 2.10430 A15 2.08091 0.00000 0.00000 0.00002 0.00002 2.08093 A16 2.11092 0.00000 0.00000 0.00000 0.00000 2.11092 A17 2.09498 0.00000 -0.00001 -0.00002 -0.00002 2.09496 A18 2.07725 0.00000 0.00000 0.00002 0.00002 2.07728 A19 1.93987 0.00003 0.00013 -0.00003 0.00011 1.93998 A20 1.73536 0.00002 0.00002 -0.00021 -0.00020 1.73517 A21 2.14549 0.00000 -0.00001 -0.00001 -0.00002 2.14547 A22 2.10077 0.00000 0.00003 -0.00003 0.00000 2.10077 A23 2.02446 0.00000 -0.00003 0.00002 -0.00001 2.02445 A24 1.57947 0.00001 0.00002 -0.00021 -0.00019 1.57928 A25 2.15622 -0.00002 -0.00002 -0.00008 -0.00010 2.15612 A26 2.10042 0.00000 0.00005 -0.00004 0.00001 2.10043 A27 1.98492 -0.00002 -0.00037 -0.00001 -0.00039 1.98454 A28 2.02651 0.00002 -0.00003 0.00012 0.00009 2.02661 A29 2.05323 0.00000 0.00000 0.00000 0.00000 2.05323 D1 -0.07023 0.00000 -0.00006 -0.00001 -0.00007 -0.07029 D2 3.08811 -0.00001 0.00003 -0.00006 -0.00003 3.08809 D3 3.10345 0.00000 -0.00001 0.00014 0.00013 3.10358 D4 -0.02139 0.00000 0.00007 0.00010 0.00017 -0.02122 D5 0.01743 0.00000 0.00004 -0.00003 0.00001 0.01743 D6 -3.11589 0.00001 0.00005 0.00020 0.00025 -3.11564 D7 3.12599 -0.00001 -0.00001 -0.00019 -0.00020 3.12580 D8 -0.00733 0.00000 0.00000 0.00005 0.00005 -0.00728 D9 0.08587 0.00001 0.00005 -0.00001 0.00004 0.08590 D10 -3.00493 0.00000 0.00015 -0.00009 0.00005 -3.00488 D11 -3.07325 0.00001 -0.00004 0.00004 -0.00001 -3.07325 D12 0.11914 0.00001 0.00006 -0.00004 0.00001 0.11916 D13 -2.98662 0.00002 0.00014 -0.00002 0.00012 -2.98651 D14 -0.02086 0.00000 0.00010 -0.00021 -0.00012 -0.02097 D15 0.17287 0.00001 0.00023 -0.00007 0.00016 0.17303 D16 3.13864 -0.00001 0.00019 -0.00026 -0.00007 3.13857 D17 -0.05373 0.00000 -0.00002 0.00007 0.00005 -0.05368 D18 3.10928 0.00000 0.00000 -0.00010 -0.00010 3.10917 D19 3.03920 0.00000 -0.00011 0.00015 0.00004 3.03925 D20 -0.08097 0.00000 -0.00010 -0.00002 -0.00012 -0.08109 D21 1.04805 0.00003 0.00011 0.00029 0.00040 1.04845 D22 -0.02326 0.00000 0.00001 -0.00003 -0.00002 -0.02327 D23 3.10968 0.00001 -0.00030 0.00011 -0.00019 3.10949 D24 -2.04199 0.00003 0.00021 0.00020 0.00041 -2.04157 D25 -3.11329 0.00000 0.00011 -0.00011 0.00000 -3.11329 D26 0.01964 0.00000 -0.00020 0.00003 -0.00017 0.01947 D27 0.00011 0.00000 0.00000 -0.00011 -0.00012 -0.00001 D28 -3.12924 0.00000 0.00003 -0.00015 -0.00011 -3.12936 D29 3.11956 0.00000 -0.00002 0.00006 0.00004 3.11960 D30 -0.00979 0.00000 0.00002 0.00003 0.00005 -0.00974 D31 0.01997 0.00000 0.00000 0.00009 0.00009 0.02006 D32 -3.12981 0.00000 -0.00002 -0.00014 -0.00016 -3.12996 D33 -3.13370 0.00000 -0.00004 0.00012 0.00008 -3.13362 D34 -0.00029 0.00000 -0.00005 -0.00011 -0.00016 -0.00045 D35 -1.17060 -0.00001 -0.00024 -0.00046 -0.00070 -1.17129 D36 2.95260 0.00000 -0.00019 -0.00030 -0.00049 2.95211 D37 -1.50934 0.00000 0.00014 0.00032 0.00046 -1.50887 D38 -1.18244 -0.00001 0.00011 0.00024 0.00035 -1.18209 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002180 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-3.386475D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560269 -1.525054 0.054601 2 6 0 -0.609633 -0.591086 0.631037 3 6 0 -0.938714 0.855387 0.532819 4 6 0 -2.232793 1.215833 -0.031800 5 6 0 -3.091073 0.285483 -0.512882 6 6 0 -2.738929 -1.115013 -0.477988 7 1 0 -1.309612 -2.582086 0.090104 8 1 0 -2.481020 2.273143 -0.072718 9 1 0 -4.045109 0.581999 -0.938975 10 1 0 -3.437456 -1.844366 -0.879202 11 8 0 1.868685 0.894663 -1.121544 12 6 0 0.533473 -1.069100 1.209654 13 1 0 1.212008 -0.443761 1.777875 14 1 0 0.719994 -2.137878 1.255532 15 6 0 -0.074553 1.840723 0.887719 16 1 0 0.913183 1.653920 1.289274 17 1 0 -0.352806 2.883593 0.768756 18 8 0 3.568497 -0.482167 0.136766 19 16 0 2.401965 -0.433909 -0.762463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451993 0.000000 3 C 2.506297 1.486683 0.000000 4 C 2.823511 2.517729 1.457174 0.000000 5 C 2.437918 2.869577 2.459864 1.354118 0.000000 6 C 1.356844 2.457303 2.853942 2.426540 1.444511 7 H 1.086925 2.178683 3.485654 3.910410 3.429307 8 H 3.910281 3.493017 2.180692 1.086828 2.125253 9 H 3.406068 3.955194 3.448276 2.123488 1.086122 10 H 2.120797 3.442109 3.940328 3.396192 2.188705 11 O 4.358448 3.379504 3.258825 4.255915 5.033961 12 C 2.434295 1.367474 2.515768 3.796624 4.235488 13 H 3.438660 2.157619 2.804203 4.230346 4.929084 14 H 2.649035 2.133182 3.497608 4.650113 4.850176 15 C 3.772253 2.503177 1.357798 2.427757 3.671491 16 H 4.212867 2.791468 2.153926 3.440104 4.599396 17 H 4.626462 3.486878 2.124281 2.637549 3.986336 18 O 5.234367 4.208674 4.718141 6.047031 6.735072 19 S 4.190166 3.322088 3.807909 4.973580 5.545565 6 7 8 9 10 6 C 0.000000 7 H 2.125554 0.000000 8 H 3.422040 4.997195 0.000000 9 H 2.190540 4.307363 2.461045 0.000000 10 H 1.086678 2.451837 4.303378 2.502011 0.000000 11 O 5.067846 4.863891 4.681899 5.924866 5.976298 12 C 3.682235 2.634289 4.679982 5.320352 4.553310 13 H 4.598848 3.712085 4.944160 6.005892 5.535275 14 H 4.001936 2.382193 5.609621 5.909298 4.682695 15 C 4.207188 4.660773 2.626882 4.548242 5.292543 16 H 4.912038 4.931792 3.709322 5.540646 5.989019 17 H 4.820456 5.590142 2.368548 4.674054 5.880852 18 O 6.368833 5.311100 6.650735 7.762516 7.209102 19 S 5.193614 4.372338 5.625604 6.529011 6.008482 11 12 13 14 15 11 O 0.000000 12 C 3.327708 0.000000 13 H 3.260250 1.083667 0.000000 14 H 4.020731 1.085901 1.839824 0.000000 15 C 2.950990 2.990052 2.768842 4.073802 0.000000 16 H 2.702128 2.750519 2.174464 3.796866 1.082480 17 H 3.530453 4.074759 3.812906 5.157812 1.085888 18 O 2.523562 3.272147 2.871890 3.479509 4.385381 19 S 1.475950 2.789978 2.805247 3.131268 3.745690 16 17 18 19 16 H 0.000000 17 H 1.840044 0.000000 18 O 3.597476 5.206186 0.000000 19 S 3.284071 4.575938 1.473681 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 -1.602465 -1.545470 0.064997 2 6 0 -0.715444 -0.556946 0.651764 3 6 0 -1.097980 0.871282 0.496656 4 6 0 -2.380423 1.161640 -0.131349 5 6 0 -3.179432 0.183260 -0.619192 6 6 0 -2.773038 -1.199887 -0.527758 7 1 0 -1.311225 -2.589775 0.142538 8 1 0 -2.669018 2.206170 -0.214208 9 1 0 -4.125709 0.427787 -1.092928 10 1 0 -3.424035 -1.968641 -0.935298 11 8 0 1.773143 0.979965 -1.041130 12 6 0 0.420419 -0.970584 1.291064 13 1 0 1.048566 -0.301809 1.867697 14 1 0 0.647665 -2.028984 1.376680 15 6 0 -0.289965 1.901247 0.857070 16 1 0 0.686582 1.766994 1.304391 17 1 0 -0.604648 2.927898 0.695466 18 8 0 3.472112 -0.289020 0.326914 19 16 0 2.343735 -0.314653 -0.620633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8880192 0.5738236 0.5175550 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 658.1973776425 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= 4.77D-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 -0.000097 -0.000010 0.000037 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) = -858.201020734 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0067 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 -0.000001408 -0.000001717 0.000001244 2 6 -0.000007608 0.000017321 -0.000000572 3 6 -0.000000367 -0.000025159 -0.000007678 4 6 0.000002245 0.000002261 0.000002650 5 6 -0.000001595 -0.000002642 -0.000001137 6 6 -0.000001144 0.000002755 0.000002254 7 1 0.000000995 -0.000000064 -0.000000695 8 1 0.000000477 0.000000227 -0.000000440 9 1 0.000000534 0.000000462 0.000000026 10 1 0.000001185 -0.000000716 -0.000000906 11 8 -0.000013545 0.000025843 -0.000017584 12 6 0.000009877 -0.000007741 0.000000160 13 1 -0.000003729 0.000000219 0.000002547 14 1 -0.000001208 0.000000480 -0.000000271 15 6 0.000013841 0.000022334 0.000001651 16 1 -0.000008879 -0.000001103 0.000012266 17 1 -0.000003523 -0.000002653 -0.000000234 18 8 -0.000011346 -0.000000693 -0.000010311 19 16 0.000025199 -0.000029414 0.000017030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029414 RMS 0.000009745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033712 RMS 0.000005248 Search for a local minimum. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 DE= -4.12D-08 DEPred=-3.39D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.75D-03 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00216 0.00253 0.01321 0.01625 0.01754 Eigenvalues --- 0.01870 0.02003 0.02053 0.02070 0.02129 Eigenvalues --- 0.02212 0.02481 0.02874 0.03129 0.04161 Eigenvalues --- 0.05416 0.08523 0.09343 0.15041 0.15763 Eigenvalues --- 0.15931 0.15996 0.15998 0.16049 0.16116 Eigenvalues --- 0.18112 0.20072 0.22019 0.22587 0.24669 Eigenvalues --- 0.26922 0.32578 0.34321 0.34749 0.34798 Eigenvalues --- 0.34908 0.35084 0.35440 0.35525 0.35657 Eigenvalues --- 0.35768 0.36818 0.37568 0.41508 0.47637 Eigenvalues --- 0.51696 0.51743 0.53988 0.59627 0.81623 Eigenvalues --- 0.97059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.96706418D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35981 -0.34771 -0.03508 0.03184 -0.00887 Iteration 1 RMS(Cart)= 0.00021296 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74387 0.00000 0.00000 0.00000 -0.00001 2.74386 R2 2.56406 0.00000 0.00001 0.00000 0.00000 2.56407 R3 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R4 2.80942 -0.00001 -0.00005 -0.00001 -0.00006 2.80937 R5 2.58415 0.00001 0.00001 0.00001 0.00002 2.58418 R6 2.75366 0.00000 0.00001 0.00000 0.00001 2.75367 R7 2.56587 0.00001 0.00002 0.00002 0.00003 2.56590 R8 2.55891 0.00000 0.00000 0.00000 0.00000 2.55892 R9 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R10 2.72973 0.00000 -0.00001 0.00000 -0.00001 2.72972 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R13 5.57656 -0.00001 -0.00005 -0.00002 -0.00007 5.57649 R14 5.10628 0.00001 0.00019 0.00043 0.00062 5.10690 R15 2.78914 0.00003 0.00001 0.00003 0.00004 2.78918 R16 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R17 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R18 2.04559 0.00000 0.00000 -0.00001 0.00000 2.04559 R19 2.05203 0.00000 -0.00001 0.00000 -0.00001 2.05202 R20 2.78485 -0.00002 -0.00003 -0.00001 -0.00004 2.78482 A1 2.12960 0.00000 0.00000 0.00000 0.00000 2.12961 A2 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 A3 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A4 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A5 2.08337 -0.00001 0.00001 -0.00003 -0.00003 2.08334 A6 2.15687 0.00001 -0.00001 0.00003 0.00002 2.15689 A7 2.05200 0.00000 0.00001 0.00000 0.00001 2.05200 A8 2.15066 0.00000 0.00002 0.00003 0.00006 2.15072 A9 2.07943 -0.00001 -0.00003 -0.00003 -0.00006 2.07936 A10 2.13010 0.00000 0.00000 0.00000 0.00000 2.13010 A11 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 A12 2.10627 0.00000 0.00000 0.00000 0.00000 2.10628 A13 2.09789 0.00000 -0.00001 0.00000 -0.00001 2.09787 A14 2.10430 0.00000 0.00000 0.00000 0.00000 2.10430 A15 2.08093 0.00000 0.00001 0.00000 0.00001 2.08094 A16 2.11092 0.00000 0.00000 0.00000 0.00000 2.11092 A17 2.09496 0.00000 -0.00001 -0.00001 -0.00002 2.09494 A18 2.07728 0.00000 0.00001 0.00001 0.00002 2.07729 A19 1.93998 0.00000 -0.00010 0.00004 -0.00006 1.93992 A20 1.73517 0.00000 -0.00023 0.00002 -0.00020 1.73496 A21 2.14547 0.00000 -0.00001 -0.00001 -0.00001 2.14546 A22 2.10077 0.00000 -0.00001 0.00000 -0.00001 2.10076 A23 2.02445 0.00000 0.00000 0.00001 0.00001 2.02446 A24 1.57928 -0.00001 -0.00008 -0.00014 -0.00023 1.57906 A25 2.15612 -0.00001 -0.00005 -0.00001 -0.00006 2.15606 A26 2.10043 0.00000 0.00000 -0.00002 -0.00002 2.10041 A27 1.98454 0.00000 -0.00006 0.00004 -0.00002 1.98452 A28 2.02661 0.00001 0.00005 0.00003 0.00008 2.02669 A29 2.05323 0.00000 -0.00001 0.00001 0.00000 2.05323 D1 -0.07029 0.00000 -0.00004 0.00002 -0.00001 -0.07031 D2 3.08809 0.00000 -0.00007 0.00009 0.00002 3.08811 D3 3.10358 0.00000 0.00002 -0.00006 -0.00004 3.10355 D4 -0.02122 0.00000 -0.00001 0.00000 0.00000 -0.02122 D5 0.01743 0.00000 0.00000 0.00001 0.00001 0.01744 D6 -3.11564 0.00000 0.00007 -0.00010 -0.00003 -3.11567 D7 3.12580 0.00000 -0.00006 0.00009 0.00003 3.12583 D8 -0.00728 0.00000 0.00001 -0.00001 0.00000 -0.00728 D9 0.08590 0.00000 0.00004 -0.00003 0.00002 0.08592 D10 -3.00488 0.00000 0.00005 -0.00004 0.00001 -3.00487 D11 -3.07325 0.00000 0.00007 -0.00010 -0.00002 -3.07327 D12 0.11916 0.00000 0.00008 -0.00011 -0.00003 0.11913 D13 -2.98651 0.00000 0.00006 0.00001 0.00008 -2.98643 D14 -0.02097 0.00000 -0.00003 0.00002 -0.00001 -0.02098 D15 0.17303 0.00000 0.00003 0.00008 0.00011 0.17315 D16 3.13857 0.00000 -0.00006 0.00009 0.00003 3.13860 D17 -0.05368 0.00000 -0.00002 0.00000 -0.00002 -0.05370 D18 3.10917 0.00000 -0.00005 0.00006 0.00001 3.10918 D19 3.03925 0.00000 -0.00002 0.00001 -0.00001 3.03924 D20 -0.08109 0.00000 -0.00005 0.00007 0.00002 -0.08107 D21 1.04845 0.00001 0.00011 0.00010 0.00021 1.04865 D22 -0.02327 0.00000 0.00001 -0.00007 -0.00006 -0.02334 D23 3.10949 0.00000 -0.00002 0.00005 0.00003 3.10953 D24 -2.04157 0.00001 0.00011 0.00009 0.00020 -2.04137 D25 -3.11329 0.00000 0.00001 -0.00009 -0.00007 -3.11336 D26 0.01947 0.00000 -0.00001 0.00004 0.00002 0.01950 D27 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 D28 -3.12936 0.00000 -0.00002 0.00005 0.00003 -3.12932 D29 3.11960 0.00000 0.00002 -0.00003 -0.00001 3.11959 D30 -0.00974 0.00000 0.00002 -0.00001 0.00001 -0.00973 D31 0.02006 0.00000 0.00003 -0.00003 -0.00001 0.02005 D32 -3.12996 0.00000 -0.00004 0.00007 0.00003 -3.12994 D33 -3.13362 0.00000 0.00003 -0.00006 -0.00003 -3.13365 D34 -0.00045 0.00000 -0.00004 0.00005 0.00000 -0.00045 D35 -1.17129 0.00000 -0.00037 -0.00005 -0.00042 -1.17171 D36 2.95211 0.00000 -0.00031 0.00003 -0.00027 2.95183 D37 -1.50887 0.00000 0.00025 -0.00001 0.00024 -1.50864 D38 -1.18209 0.00000 0.00016 -0.00002 0.00014 -1.18195 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-8.815212D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.452 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3568 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4867 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3675 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4572 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3578 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3541 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4445 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0867 -DE/DX = 0.0 ! ! R13 R(11,15) 2.951 -DE/DX = 0.0 ! ! R14 R(11,16) 2.7021 -DE/DX = 0.0 ! ! R15 R(11,19) 1.476 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0837 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0859 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0825 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0859 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4737 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.0174 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.4898 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4668 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.0447 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.3683 -DE/DX = 0.0 ! ! A6 A(3,2,12) 123.5795 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5708 -DE/DX = 0.0 ! ! A8 A(2,3,15) 123.224 -DE/DX = 0.0 ! ! A9 A(4,3,15) 119.1424 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.0459 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.2621 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.6806 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.5677 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.2287 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9469 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0322 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.0192 -DE/DX = 0.0 ! ! A19 A(15,11,19) 111.1528 -DE/DX = 0.0 ! ! A20 A(16,11,19) 99.4178 -DE/DX = 0.0 ! ! A21 A(2,12,13) 122.9265 -DE/DX = 0.0 ! ! A22 A(2,12,14) 120.3651 -DE/DX = 0.0 ! ! A23 A(13,12,14) 115.9926 -DE/DX = 0.0 ! ! A24 A(3,15,11) 90.4861 -DE/DX = 0.0 ! ! A25 A(3,15,16) 123.5364 -DE/DX = 0.0 ! ! A26 A(3,15,17) 120.3458 -DE/DX = 0.0 ! ! A27 A(11,15,17) 113.7055 -DE/DX = 0.0 ! ! A28 A(16,15,17) 116.116 -DE/DX = 0.0 ! ! A29 A(11,19,18) 117.6414 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.0276 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 176.9343 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.8222 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -1.2159 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.9989 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.5132 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.095 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.4171 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 4.9218 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -172.1668 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -176.0843 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) 6.8271 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -171.1143 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) -1.2016 -DE/DX = 0.0 ! ! D15 D(3,2,12,13) 9.914 -DE/DX = 0.0 ! ! D16 D(3,2,12,14) 179.8267 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -3.0756 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 178.1426 -DE/DX = 0.0 ! ! D19 D(15,3,4,5) 174.1359 -DE/DX = 0.0 ! ! D20 D(15,3,4,8) -4.6458 -DE/DX = 0.0 ! ! D21 D(2,3,15,11) 60.0716 -DE/DX = 0.0 ! ! D22 D(2,3,15,16) -1.3335 -DE/DX = 0.0 ! ! D23 D(2,3,15,17) 178.1608 -DE/DX = 0.0 ! ! D24 D(4,3,15,11) -116.9735 -DE/DX = 0.0 ! ! D25 D(4,3,15,16) -178.3785 -DE/DX = 0.0 ! ! D26 D(4,3,15,17) 1.1157 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -179.299 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 178.7401 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.5581 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1493 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.3337 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.543 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.0261 -DE/DX = 0.0 ! ! D35 D(19,11,15,3) -67.1101 -DE/DX = 0.0 ! ! D36 D(19,11,15,17) 169.1434 -DE/DX = 0.0 ! ! D37 D(15,11,19,18) -86.4522 -DE/DX = 0.0 ! ! D38 D(16,11,19,18) -67.7287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560269 -1.525054 0.054601 2 6 0 -0.609633 -0.591086 0.631037 3 6 0 -0.938714 0.855387 0.532819 4 6 0 -2.232793 1.215833 -0.031800 5 6 0 -3.091073 0.285483 -0.512882 6 6 0 -2.738929 -1.115013 -0.477988 7 1 0 -1.309612 -2.582086 0.090104 8 1 0 -2.481020 2.273143 -0.072718 9 1 0 -4.045109 0.581999 -0.938975 10 1 0 -3.437456 -1.844366 -0.879202 11 8 0 1.868685 0.894663 -1.121544 12 6 0 0.533473 -1.069100 1.209654 13 1 0 1.212008 -0.443761 1.777875 14 1 0 0.719994 -2.137878 1.255532 15 6 0 -0.074553 1.840723 0.887719 16 1 0 0.913183 1.653920 1.289274 17 1 0 -0.352806 2.883593 0.768756 18 8 0 3.568497 -0.482167 0.136766 19 16 0 2.401965 -0.433909 -0.762463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451993 0.000000 3 C 2.506297 1.486683 0.000000 4 C 2.823511 2.517729 1.457174 0.000000 5 C 2.437918 2.869577 2.459864 1.354118 0.000000 6 C 1.356844 2.457303 2.853942 2.426540 1.444511 7 H 1.086925 2.178683 3.485654 3.910410 3.429307 8 H 3.910281 3.493017 2.180692 1.086828 2.125253 9 H 3.406068 3.955194 3.448276 2.123488 1.086122 10 H 2.120797 3.442109 3.940328 3.396192 2.188705 11 O 4.358448 3.379504 3.258825 4.255915 5.033961 12 C 2.434295 1.367474 2.515768 3.796624 4.235488 13 H 3.438660 2.157619 2.804203 4.230346 4.929084 14 H 2.649035 2.133182 3.497608 4.650113 4.850176 15 C 3.772253 2.503177 1.357798 2.427757 3.671491 16 H 4.212867 2.791468 2.153926 3.440104 4.599396 17 H 4.626462 3.486878 2.124281 2.637549 3.986336 18 O 5.234367 4.208674 4.718141 6.047031 6.735072 19 S 4.190166 3.322088 3.807909 4.973580 5.545565 6 7 8 9 10 6 C 0.000000 7 H 2.125554 0.000000 8 H 3.422040 4.997195 0.000000 9 H 2.190540 4.307363 2.461045 0.000000 10 H 1.086678 2.451837 4.303378 2.502011 0.000000 11 O 5.067846 4.863891 4.681899 5.924866 5.976298 12 C 3.682235 2.634289 4.679982 5.320352 4.553310 13 H 4.598848 3.712085 4.944160 6.005892 5.535275 14 H 4.001936 2.382193 5.609621 5.909298 4.682695 15 C 4.207188 4.660773 2.626882 4.548242 5.292543 16 H 4.912038 4.931792 3.709322 5.540646 5.989019 17 H 4.820456 5.590142 2.368548 4.674054 5.880852 18 O 6.368833 5.311100 6.650735 7.762516 7.209102 19 S 5.193614 4.372338 5.625604 6.529011 6.008482 11 12 13 14 15 11 O 0.000000 12 C 3.327708 0.000000 13 H 3.260250 1.083667 0.000000 14 H 4.020731 1.085901 1.839824 0.000000 15 C 2.950990 2.990052 2.768842 4.073802 0.000000 16 H 2.702128 2.750519 2.174464 3.796866 1.082480 17 H 3.530453 4.074759 3.812906 5.157812 1.085888 18 O 2.523562 3.272147 2.871890 3.479509 4.385381 19 S 1.475950 2.789978 2.805247 3.131268 3.745690 16 17 18 19 16 H 0.000000 17 H 1.840044 0.000000 18 O 3.597476 5.206186 0.000000 19 S 3.284071 4.575938 1.473681 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 -1.602465 -1.545470 0.064997 2 6 0 -0.715444 -0.556946 0.651764 3 6 0 -1.097980 0.871282 0.496656 4 6 0 -2.380423 1.161640 -0.131349 5 6 0 -3.179432 0.183260 -0.619192 6 6 0 -2.773038 -1.199887 -0.527758 7 1 0 -1.311225 -2.589775 0.142538 8 1 0 -2.669018 2.206170 -0.214208 9 1 0 -4.125709 0.427787 -1.092928 10 1 0 -3.424035 -1.968641 -0.935298 11 8 0 1.773143 0.979965 -1.041130 12 6 0 0.420419 -0.970584 1.291064 13 1 0 1.048566 -0.301809 1.867697 14 1 0 0.647665 -2.028984 1.376680 15 6 0 -0.289965 1.901247 0.857070 16 1 0 0.686582 1.766994 1.304391 17 1 0 -0.604648 2.927898 0.695466 18 8 0 3.472112 -0.289020 0.326914 19 16 0 2.343735 -0.314653 -0.620633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8880192 0.5738236 0.5175550 ********************************************************************** 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 -- -89.04370 -19.17089 -19.16607 -10.22549 -10.21835 Alpha occ. eigenvalues -- -10.20973 -10.20868 -10.20631 -10.20499 -10.20416 Alpha occ. eigenvalues -- -10.20411 -8.08303 -6.04697 -6.04648 -6.04166 Alpha occ. eigenvalues -- -1.09406 -1.00259 -0.87202 -0.79462 -0.78587 Alpha occ. eigenvalues -- -0.71250 -0.66283 -0.61101 -0.60527 -0.57794 Alpha occ. eigenvalues -- -0.51630 -0.49743 -0.48043 -0.45366 -0.45279 Alpha occ. eigenvalues -- -0.44919 -0.43743 -0.43267 -0.42011 -0.40207 Alpha occ. eigenvalues -- -0.38593 -0.36456 -0.34835 -0.32846 -0.31438 Alpha occ. eigenvalues -- -0.30582 -0.29432 -0.28617 -0.20732 Alpha virt. eigenvalues -- -0.10366 -0.07381 0.01132 0.02926 0.07994 Alpha virt. eigenvalues -- 0.08697 0.09277 0.10749 0.11053 0.14742 Alpha virt. eigenvalues -- 0.15758 0.15987 0.16934 0.18986 0.20198 Alpha virt. eigenvalues -- 0.23251 0.27517 0.28038 0.30868 0.31808 Alpha virt. eigenvalues -- 0.33826 0.35819 0.37814 0.40806 0.43252 Alpha virt. eigenvalues -- 0.47431 0.47590 0.48681 0.50946 0.51621 Alpha virt. eigenvalues -- 0.55282 0.55571 0.57287 0.58093 0.59431 Alpha virt. eigenvalues -- 0.61108 0.62005 0.63315 0.64527 0.64831 Alpha virt. eigenvalues -- 0.64971 0.66422 0.68612 0.69628 0.71839 Alpha virt. eigenvalues -- 0.78857 0.80459 0.80936 0.81910 0.81971 Alpha virt. eigenvalues -- 0.83318 0.83690 0.84452 0.86314 0.89252 Alpha virt. eigenvalues -- 0.92751 0.93416 0.94294 0.96498 0.98215 Alpha virt. eigenvalues -- 0.98634 1.01037 1.02586 1.02818 1.04385 Alpha virt. eigenvalues -- 1.06977 1.09040 1.09802 1.15384 1.16206 Alpha virt. eigenvalues -- 1.18706 1.21482 1.22626 1.25941 1.27891 Alpha virt. eigenvalues -- 1.30059 1.34375 1.38107 1.40965 1.44205 Alpha virt. eigenvalues -- 1.46160 1.47512 1.48859 1.50430 1.61372 Alpha virt. eigenvalues -- 1.65938 1.69904 1.72262 1.75008 1.78244 Alpha virt. eigenvalues -- 1.79149 1.80161 1.81641 1.84718 1.86943 Alpha virt. eigenvalues -- 1.87119 1.88223 1.91297 1.95681 1.96241 Alpha virt. eigenvalues -- 1.96761 2.02196 2.03388 2.04645 2.07427 Alpha virt. eigenvalues -- 2.11868 2.16278 2.19311 2.19457 2.22044 Alpha virt. eigenvalues -- 2.25196 2.28340 2.30613 2.33264 2.34279 Alpha virt. eigenvalues -- 2.36575 2.50084 2.52727 2.59611 2.60504 Alpha virt. eigenvalues -- 2.64600 2.70126 2.70666 2.76791 2.79115 Alpha virt. eigenvalues -- 2.81036 2.82142 2.94942 3.15315 3.35942 Alpha virt. eigenvalues -- 3.64032 3.74657 3.93521 4.05995 4.09788 Alpha virt. eigenvalues -- 4.12672 4.17204 4.24631 4.35091 4.39384 Alpha virt. eigenvalues -- 4.70383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027385 0.420052 -0.012454 -0.059011 -0.025496 0.572324 2 C 0.420052 4.661130 0.412752 -0.015881 -0.033780 -0.014075 3 C -0.012454 0.412752 4.628566 0.412192 -0.015834 -0.033729 4 C -0.059011 -0.015881 0.412192 5.022249 0.574241 -0.023282 5 C -0.025496 -0.033780 -0.015834 0.574241 4.902081 0.447500 6 C 0.572324 -0.014075 -0.033729 -0.023282 0.447500 4.892837 7 H 0.357219 -0.041522 0.004455 0.000309 0.004549 -0.042412 8 H 0.000333 0.004390 -0.040901 0.356683 -0.042508 0.004618 9 H 0.004332 0.000743 0.003496 -0.036092 0.358328 -0.041566 10 H -0.036797 0.003619 0.000764 0.004410 -0.041367 0.357172 11 O -0.000066 -0.000224 -0.000117 -0.000289 -0.000005 0.000013 12 C -0.084336 0.510619 -0.066110 0.011444 -0.000532 0.008133 13 H 0.004445 -0.018307 -0.007446 -0.000064 0.000015 -0.000243 14 H -0.007042 -0.023720 0.003814 -0.000171 0.000019 0.000192 15 C 0.011721 -0.060225 0.560144 -0.080594 0.008388 -0.000567 16 H -0.000109 -0.010810 -0.013024 0.004980 -0.000255 0.000018 17 H -0.000187 0.004277 -0.022120 -0.008087 0.000220 0.000021 18 O 0.000002 0.000276 0.000083 0.000000 0.000000 0.000000 19 S -0.000896 -0.007692 -0.000547 0.000078 0.000009 -0.000023 7 8 9 10 11 12 1 C 0.357219 0.000333 0.004332 -0.036797 -0.000066 -0.084336 2 C -0.041522 0.004390 0.000743 0.003619 -0.000224 0.510619 3 C 0.004455 -0.040901 0.003496 0.000764 -0.000117 -0.066110 4 C 0.000309 0.356683 -0.036092 0.004410 -0.000289 0.011444 5 C 0.004549 -0.042508 0.358328 -0.041367 -0.000005 -0.000532 6 C -0.042412 0.004618 -0.041566 0.357172 0.000013 0.008133 7 H 0.588692 0.000017 -0.000175 -0.006057 -0.000001 -0.009608 8 H 0.000017 0.586135 -0.005907 -0.000181 0.000000 -0.000123 9 H -0.000175 -0.005907 0.581473 -0.004464 0.000000 0.000008 10 H -0.006057 -0.000181 -0.004464 0.581235 0.000000 -0.000220 11 O -0.000001 0.000000 0.000000 0.000000 8.272743 -0.004906 12 C -0.009608 -0.000123 0.000008 -0.000220 -0.004906 5.428965 13 H 0.000047 -0.000007 0.000000 0.000003 -0.001435 0.348676 14 H 0.007175 0.000002 0.000000 -0.000016 0.000133 0.357780 15 C -0.000129 -0.009570 -0.000221 0.000008 0.008201 -0.033516 16 H -0.000007 0.000054 0.000003 0.000000 0.002220 0.005761 17 H 0.000002 0.007278 -0.000017 0.000000 0.000070 0.000180 18 O 0.000000 0.000000 0.000000 0.000000 -0.038893 -0.006209 19 S 0.000045 0.000000 0.000000 0.000000 0.228584 0.041979 13 14 15 16 17 18 1 C 0.004445 -0.007042 0.011721 -0.000109 -0.000187 0.000002 2 C -0.018307 -0.023720 -0.060225 -0.010810 0.004277 0.000276 3 C -0.007446 0.003814 0.560144 -0.013024 -0.022120 0.000083 4 C -0.000064 -0.000171 -0.080594 0.004980 -0.008087 0.000000 5 C 0.000015 0.000019 0.008388 -0.000255 0.000220 0.000000 6 C -0.000243 0.000192 -0.000567 0.000018 0.000021 0.000000 7 H 0.000047 0.007175 -0.000129 -0.000007 0.000002 0.000000 8 H -0.000007 0.000002 -0.009570 0.000054 0.007278 0.000000 9 H 0.000000 0.000000 -0.000221 0.000003 -0.000017 0.000000 10 H 0.000003 -0.000016 0.000008 0.000000 0.000000 0.000000 11 O -0.001435 0.000133 0.008201 0.002220 0.000070 -0.038893 12 C 0.348676 0.357780 -0.033516 0.005761 0.000180 -0.006209 13 H 0.517262 -0.035389 0.004983 0.004772 -0.000131 0.002746 14 H -0.035389 0.531225 0.000176 -0.000084 0.000002 -0.000004 15 C 0.004983 0.000176 5.281489 0.346023 0.355223 -0.000031 16 H 0.004772 -0.000084 0.346023 0.524598 -0.036556 0.000119 17 H -0.000131 0.000002 0.355223 -0.036556 0.537222 -0.000001 18 O 0.002746 -0.000004 -0.000031 0.000119 -0.000001 8.280673 19 S -0.004270 -0.001231 -0.004192 0.001611 -0.000016 0.238537 19 1 C -0.000896 2 C -0.007692 3 C -0.000547 4 C 0.000078 5 C 0.000009 6 C -0.000023 7 H 0.000045 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.228584 12 C 0.041979 13 H -0.004270 14 H -0.001231 15 C -0.004192 16 H 0.001611 17 H -0.000016 18 O 0.238537 19 S 14.710596 Mulliken charges: 1 1 C -0.171419 2 C 0.208379 3 C 0.186015 4 C -0.163116 5 C -0.135573 6 C -0.126931 7 H 0.137401 8 H 0.139686 9 H 0.140059 10 H 0.141893 11 O -0.466025 12 C -0.507984 13 H 0.184345 14 H 0.167140 15 C -0.387310 16 H 0.170687 17 H 0.162621 18 O -0.477297 19 S 0.797429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034019 2 C 0.208379 3 C 0.186015 4 C -0.023430 5 C 0.004486 6 C 0.014961 11 O -0.466025 12 C -0.156500 15 C -0.054001 18 O -0.477297 19 S 0.797429 Electronic spatial extent (au): = 2197.8110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5065 Y= -1.0231 Z= 0.0870 Tot= 3.6538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4387 YY= -63.7041 ZZ= -70.9264 XY= -2.2237 XZ= 1.3083 YZ= 2.9148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7490 YY= 5.9857 ZZ= -1.2367 XY= -2.2237 XZ= 1.3083 YZ= 2.9148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.2455 YYY= 2.6567 ZZZ= -5.9564 XYY= -1.3727 XXY= -1.1768 XXZ= -27.1030 XZZ= 15.9020 YZZ= -1.3327 YYZ= 1.9061 XYZ= 2.7413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2050.2542 YYYY= -518.4842 ZZZZ= -300.3793 XXXY= 10.1063 XXXZ= -3.0300 YYYX= -9.0614 YYYZ= 1.7498 ZZZX= -3.7028 ZZZY= -0.3588 XXYY= -408.4685 XXZZ= -371.7540 YYZZ= -148.9101 XXYZ= 13.3892 YYXZ= 9.5474 ZZXY= -1.2486 N-N= 6.581973776425D+02 E-N=-3.332870926540D+03 KE= 8.524605239619D+02 1\1\GINC-CX1-102-19-1\FOpt\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\21-Nov -2017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine\\Title Card Required\\0,1\C,-1.5602687096,-1.5250541956,0.05460 12487\C,-0.6096331276,-0.5910862915,0.6310372707\C,-0.9387135247,0.855 3873168,0.5328188603\C,-2.2327932079,1.2158327324,-0.0317995069\C,-3.0 910732533,0.2854832915,-0.5128819764\C,-2.7389291299,-1.1150127425,-0. 4779878534\H,-1.3096121271,-2.5820858483,0.0901035883\H,-2.4810198534, 2.2731431038,-0.072718476\H,-4.0451086454,0.5819991745,-0.938975258\H, -3.4374564542,-1.8443656865,-0.8792017983\O,1.868684783,0.8946625089,- 1.1215437893\C,0.5334727614,-1.0691003571,1.2096536651\H,1.2120080595, -0.4437612468,1.7778749542\H,0.7199941393,-2.137878113,1.2555318076\C, -0.0745530119,1.8407232079,0.887718819\H,0.9131825354,1.6539196808,1.2 892736427\H,-0.3528060562,2.8835926602,0.7687559591\O,3.5684966438,-0. 4821674615,0.1367656823\S,2.4019651786,-0.433908734,-0.7624628398\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-858.2010207\RMSD=4.860e-09\RMSF=9. 745e-06\Dipole=-1.3924943,-0.3475622,0.0812346\Quadrupole=-3.5620393,4 .4375247,-0.8754854,-1.2628286,1.1332073,2.3412739\PG=C01 [X(C8H8O2S1) ]\\@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 58 minutes 5.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 21 19:17:08 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5602687096,-1.5250541956,0.0546012487 C,0,-0.6096331276,-0.5910862915,0.6310372707 C,0,-0.9387135247,0.8553873168,0.5328188603 C,0,-2.2327932079,1.2158327324,-0.0317995069 C,0,-3.0910732533,0.2854832915,-0.5128819764 C,0,-2.7389291299,-1.1150127425,-0.4779878534 H,0,-1.3096121271,-2.5820858483,0.0901035883 H,0,-2.4810198534,2.2731431038,-0.072718476 H,0,-4.0451086454,0.5819991745,-0.938975258 H,0,-3.4374564542,-1.8443656865,-0.8792017983 O,0,1.868684783,0.8946625089,-1.1215437893 C,0,0.5334727614,-1.0691003571,1.2096536651 H,0,1.2120080595,-0.4437612468,1.7778749542 H,0,0.7199941393,-2.137878113,1.2555318076 C,0,-0.0745530119,1.8407232079,0.887718819 H,0,0.9131825354,1.6539196808,1.2892736427 H,0,-0.3528060562,2.8835926602,0.7687559591 O,0,3.5684966438,-0.4821674615,0.1367656823 S,0,2.4019651786,-0.433908734,-0.7624628398 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.452 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3568 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4867 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3675 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4572 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3578 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3541 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4445 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0867 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.951 calculate D2E/DX2 analytically ! ! R14 R(11,16) 2.7021 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.476 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4737 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.0174 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.4898 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.4668 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.0447 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.3683 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 123.5795 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5708 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 123.224 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 119.1424 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.0459 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.2621 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.6806 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.5677 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.2287 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9469 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0322 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.0192 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 111.1528 calculate D2E/DX2 analytically ! ! A20 A(16,11,19) 99.4178 calculate D2E/DX2 analytically ! ! A21 A(2,12,13) 122.9265 calculate D2E/DX2 analytically ! ! A22 A(2,12,14) 120.3651 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 115.9926 calculate D2E/DX2 analytically ! ! A24 A(3,15,11) 90.4861 calculate D2E/DX2 analytically ! ! A25 A(3,15,16) 123.5364 calculate D2E/DX2 analytically ! ! A26 A(3,15,17) 120.3458 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 113.7055 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 116.116 calculate D2E/DX2 analytically ! ! A29 A(11,19,18) 117.6414 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.0276 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 176.9343 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.8222 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -1.2159 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.9989 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.5132 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.095 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.4171 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 4.9218 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -172.1668 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) -176.0843 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) 6.8271 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -171.1143 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) -1.2016 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,13) 9.914 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,14) 179.8267 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -3.0756 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 178.1426 calculate D2E/DX2 analytically ! ! D19 D(15,3,4,5) 174.1359 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,8) -4.6458 calculate D2E/DX2 analytically ! ! D21 D(2,3,15,11) 60.0716 calculate D2E/DX2 analytically ! ! D22 D(2,3,15,16) -1.3335 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,17) 178.1608 calculate D2E/DX2 analytically ! ! D24 D(4,3,15,11) -116.9735 calculate D2E/DX2 analytically ! ! D25 D(4,3,15,16) -178.3785 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,17) 1.1157 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -179.299 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 178.7401 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.5581 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1493 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.3337 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.543 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.0261 calculate D2E/DX2 analytically ! ! D35 D(19,11,15,3) -67.1101 calculate D2E/DX2 analytically ! ! D36 D(19,11,15,17) 169.1434 calculate D2E/DX2 analytically ! ! D37 D(15,11,19,18) -86.4522 calculate D2E/DX2 analytically ! ! D38 D(16,11,19,18) -67.7287 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 -1.560269 -1.525054 0.054601 2 6 0 -0.609633 -0.591086 0.631037 3 6 0 -0.938714 0.855387 0.532819 4 6 0 -2.232793 1.215833 -0.031800 5 6 0 -3.091073 0.285483 -0.512882 6 6 0 -2.738929 -1.115013 -0.477988 7 1 0 -1.309612 -2.582086 0.090104 8 1 0 -2.481020 2.273143 -0.072718 9 1 0 -4.045109 0.581999 -0.938975 10 1 0 -3.437456 -1.844366 -0.879202 11 8 0 1.868685 0.894663 -1.121544 12 6 0 0.533473 -1.069100 1.209654 13 1 0 1.212008 -0.443761 1.777875 14 1 0 0.719994 -2.137878 1.255532 15 6 0 -0.074553 1.840723 0.887719 16 1 0 0.913183 1.653920 1.289274 17 1 0 -0.352806 2.883593 0.768756 18 8 0 3.568497 -0.482167 0.136766 19 16 0 2.401965 -0.433909 -0.762463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451993 0.000000 3 C 2.506297 1.486683 0.000000 4 C 2.823511 2.517729 1.457174 0.000000 5 C 2.437918 2.869577 2.459864 1.354118 0.000000 6 C 1.356844 2.457303 2.853942 2.426540 1.444511 7 H 1.086925 2.178683 3.485654 3.910410 3.429307 8 H 3.910281 3.493017 2.180692 1.086828 2.125253 9 H 3.406068 3.955194 3.448276 2.123488 1.086122 10 H 2.120797 3.442109 3.940328 3.396192 2.188705 11 O 4.358448 3.379504 3.258825 4.255915 5.033961 12 C 2.434295 1.367474 2.515768 3.796624 4.235488 13 H 3.438660 2.157619 2.804203 4.230346 4.929084 14 H 2.649035 2.133182 3.497608 4.650113 4.850176 15 C 3.772253 2.503177 1.357798 2.427757 3.671491 16 H 4.212867 2.791468 2.153926 3.440104 4.599396 17 H 4.626462 3.486878 2.124281 2.637549 3.986336 18 O 5.234367 4.208674 4.718141 6.047031 6.735072 19 S 4.190166 3.322088 3.807909 4.973580 5.545565 6 7 8 9 10 6 C 0.000000 7 H 2.125554 0.000000 8 H 3.422040 4.997195 0.000000 9 H 2.190540 4.307363 2.461045 0.000000 10 H 1.086678 2.451837 4.303378 2.502011 0.000000 11 O 5.067846 4.863891 4.681899 5.924866 5.976298 12 C 3.682235 2.634289 4.679982 5.320352 4.553310 13 H 4.598848 3.712085 4.944160 6.005892 5.535275 14 H 4.001936 2.382193 5.609621 5.909298 4.682695 15 C 4.207188 4.660773 2.626882 4.548242 5.292543 16 H 4.912038 4.931792 3.709322 5.540646 5.989019 17 H 4.820456 5.590142 2.368548 4.674054 5.880852 18 O 6.368833 5.311100 6.650735 7.762516 7.209102 19 S 5.193614 4.372338 5.625604 6.529011 6.008482 11 12 13 14 15 11 O 0.000000 12 C 3.327708 0.000000 13 H 3.260250 1.083667 0.000000 14 H 4.020731 1.085901 1.839824 0.000000 15 C 2.950990 2.990052 2.768842 4.073802 0.000000 16 H 2.702128 2.750519 2.174464 3.796866 1.082480 17 H 3.530453 4.074759 3.812906 5.157812 1.085888 18 O 2.523562 3.272147 2.871890 3.479509 4.385381 19 S 1.475950 2.789978 2.805247 3.131268 3.745690 16 17 18 19 16 H 0.000000 17 H 1.840044 0.000000 18 O 3.597476 5.206186 0.000000 19 S 3.284071 4.575938 1.473681 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 -1.602465 -1.545470 0.064997 2 6 0 -0.715444 -0.556946 0.651764 3 6 0 -1.097980 0.871282 0.496656 4 6 0 -2.380423 1.161640 -0.131349 5 6 0 -3.179432 0.183260 -0.619192 6 6 0 -2.773038 -1.199887 -0.527758 7 1 0 -1.311225 -2.589775 0.142538 8 1 0 -2.669018 2.206170 -0.214208 9 1 0 -4.125709 0.427787 -1.092928 10 1 0 -3.424035 -1.968641 -0.935298 11 8 0 1.773143 0.979965 -1.041130 12 6 0 0.420419 -0.970584 1.291064 13 1 0 1.048566 -0.301809 1.867697 14 1 0 0.647665 -2.028984 1.376680 15 6 0 -0.289965 1.901247 0.857070 16 1 0 0.686582 1.766994 1.304391 17 1 0 -0.604648 2.927898 0.695466 18 8 0 3.472112 -0.289020 0.326914 19 16 0 2.343735 -0.314653 -0.620633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8880192 0.5738236 0.5175550 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 658.1973776425 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= 4.77D-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) = -858.201020734 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239624. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 4.47D+02 1.63D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 5.53D+01 1.34D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 8.47D-01 1.68D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 5.48D-03 1.78D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.21D-05 7.10D-04. 47 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.41D-08 2.60D-05. 6 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.26D-11 4.48D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 8.66D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 341 with 60 vectors. Isotropic polarizability for W= 0.000000 123.45 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 -- -89.04370 -19.17089 -19.16607 -10.22549 -10.21835 Alpha occ. eigenvalues -- -10.20973 -10.20867 -10.20631 -10.20499 -10.20416 Alpha occ. eigenvalues -- -10.20411 -8.08303 -6.04697 -6.04648 -6.04166 Alpha occ. eigenvalues -- -1.09406 -1.00259 -0.87202 -0.79462 -0.78587 Alpha occ. eigenvalues -- -0.71250 -0.66283 -0.61101 -0.60527 -0.57794 Alpha occ. eigenvalues -- -0.51630 -0.49743 -0.48043 -0.45366 -0.45279 Alpha occ. eigenvalues -- -0.44919 -0.43743 -0.43267 -0.42011 -0.40207 Alpha occ. eigenvalues -- -0.38593 -0.36456 -0.34835 -0.32846 -0.31438 Alpha occ. eigenvalues -- -0.30582 -0.29432 -0.28617 -0.20732 Alpha virt. eigenvalues -- -0.10366 -0.07381 0.01132 0.02926 0.07994 Alpha virt. eigenvalues -- 0.08697 0.09277 0.10749 0.11053 0.14742 Alpha virt. eigenvalues -- 0.15758 0.15987 0.16934 0.18986 0.20198 Alpha virt. eigenvalues -- 0.23251 0.27517 0.28038 0.30868 0.31808 Alpha virt. eigenvalues -- 0.33826 0.35819 0.37814 0.40806 0.43252 Alpha virt. eigenvalues -- 0.47431 0.47590 0.48681 0.50946 0.51621 Alpha virt. eigenvalues -- 0.55282 0.55571 0.57287 0.58093 0.59431 Alpha virt. eigenvalues -- 0.61108 0.62005 0.63315 0.64527 0.64831 Alpha virt. eigenvalues -- 0.64971 0.66422 0.68612 0.69628 0.71839 Alpha virt. eigenvalues -- 0.78857 0.80459 0.80936 0.81910 0.81971 Alpha virt. eigenvalues -- 0.83318 0.83690 0.84452 0.86314 0.89252 Alpha virt. eigenvalues -- 0.92751 0.93416 0.94294 0.96498 0.98215 Alpha virt. eigenvalues -- 0.98634 1.01037 1.02586 1.02818 1.04385 Alpha virt. eigenvalues -- 1.06977 1.09040 1.09802 1.15384 1.16206 Alpha virt. eigenvalues -- 1.18706 1.21482 1.22626 1.25941 1.27891 Alpha virt. eigenvalues -- 1.30059 1.34375 1.38107 1.40965 1.44205 Alpha virt. eigenvalues -- 1.46160 1.47512 1.48859 1.50430 1.61372 Alpha virt. eigenvalues -- 1.65938 1.69904 1.72262 1.75008 1.78244 Alpha virt. eigenvalues -- 1.79149 1.80161 1.81641 1.84718 1.86943 Alpha virt. eigenvalues -- 1.87119 1.88223 1.91297 1.95681 1.96241 Alpha virt. eigenvalues -- 1.96761 2.02196 2.03388 2.04645 2.07427 Alpha virt. eigenvalues -- 2.11868 2.16278 2.19311 2.19457 2.22044 Alpha virt. eigenvalues -- 2.25196 2.28340 2.30613 2.33264 2.34279 Alpha virt. eigenvalues -- 2.36575 2.50084 2.52727 2.59611 2.60504 Alpha virt. eigenvalues -- 2.64600 2.70126 2.70666 2.76791 2.79115 Alpha virt. eigenvalues -- 2.81036 2.82142 2.94942 3.15315 3.35942 Alpha virt. eigenvalues -- 3.64032 3.74657 3.93521 4.05995 4.09788 Alpha virt. eigenvalues -- 4.12672 4.17204 4.24631 4.35091 4.39384 Alpha virt. eigenvalues -- 4.70383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027385 0.420052 -0.012454 -0.059011 -0.025496 0.572324 2 C 0.420052 4.661130 0.412752 -0.015881 -0.033780 -0.014075 3 C -0.012454 0.412752 4.628566 0.412192 -0.015834 -0.033729 4 C -0.059011 -0.015881 0.412192 5.022249 0.574241 -0.023282 5 C -0.025496 -0.033780 -0.015834 0.574241 4.902081 0.447500 6 C 0.572324 -0.014075 -0.033729 -0.023282 0.447500 4.892837 7 H 0.357219 -0.041522 0.004455 0.000309 0.004549 -0.042412 8 H 0.000333 0.004390 -0.040901 0.356683 -0.042508 0.004618 9 H 0.004332 0.000743 0.003496 -0.036092 0.358328 -0.041566 10 H -0.036797 0.003619 0.000764 0.004410 -0.041367 0.357172 11 O -0.000066 -0.000224 -0.000117 -0.000289 -0.000005 0.000013 12 C -0.084336 0.510619 -0.066110 0.011444 -0.000532 0.008133 13 H 0.004445 -0.018307 -0.007446 -0.000064 0.000015 -0.000243 14 H -0.007042 -0.023720 0.003814 -0.000171 0.000019 0.000192 15 C 0.011721 -0.060225 0.560144 -0.080594 0.008388 -0.000567 16 H -0.000109 -0.010810 -0.013024 0.004980 -0.000255 0.000018 17 H -0.000187 0.004277 -0.022120 -0.008087 0.000220 0.000021 18 O 0.000002 0.000276 0.000083 0.000000 0.000000 0.000000 19 S -0.000896 -0.007692 -0.000547 0.000078 0.000009 -0.000023 7 8 9 10 11 12 1 C 0.357219 0.000333 0.004332 -0.036797 -0.000066 -0.084336 2 C -0.041522 0.004390 0.000743 0.003619 -0.000224 0.510619 3 C 0.004455 -0.040901 0.003496 0.000764 -0.000117 -0.066110 4 C 0.000309 0.356683 -0.036092 0.004410 -0.000289 0.011444 5 C 0.004549 -0.042508 0.358328 -0.041367 -0.000005 -0.000532 6 C -0.042412 0.004618 -0.041566 0.357172 0.000013 0.008133 7 H 0.588692 0.000017 -0.000175 -0.006057 -0.000001 -0.009608 8 H 0.000017 0.586135 -0.005907 -0.000181 0.000000 -0.000123 9 H -0.000175 -0.005907 0.581473 -0.004464 0.000000 0.000008 10 H -0.006057 -0.000181 -0.004464 0.581235 0.000000 -0.000220 11 O -0.000001 0.000000 0.000000 0.000000 8.272743 -0.004906 12 C -0.009608 -0.000123 0.000008 -0.000220 -0.004906 5.428965 13 H 0.000047 -0.000007 0.000000 0.000003 -0.001435 0.348676 14 H 0.007175 0.000002 0.000000 -0.000016 0.000133 0.357780 15 C -0.000129 -0.009570 -0.000221 0.000008 0.008201 -0.033516 16 H -0.000007 0.000054 0.000003 0.000000 0.002220 0.005761 17 H 0.000002 0.007278 -0.000017 0.000000 0.000070 0.000180 18 O 0.000000 0.000000 0.000000 0.000000 -0.038893 -0.006209 19 S 0.000045 0.000000 0.000000 0.000000 0.228584 0.041979 13 14 15 16 17 18 1 C 0.004445 -0.007042 0.011721 -0.000109 -0.000187 0.000002 2 C -0.018307 -0.023720 -0.060225 -0.010810 0.004277 0.000276 3 C -0.007446 0.003814 0.560144 -0.013024 -0.022120 0.000083 4 C -0.000064 -0.000171 -0.080594 0.004980 -0.008087 0.000000 5 C 0.000015 0.000019 0.008388 -0.000255 0.000220 0.000000 6 C -0.000243 0.000192 -0.000567 0.000018 0.000021 0.000000 7 H 0.000047 0.007175 -0.000129 -0.000007 0.000002 0.000000 8 H -0.000007 0.000002 -0.009570 0.000054 0.007278 0.000000 9 H 0.000000 0.000000 -0.000221 0.000003 -0.000017 0.000000 10 H 0.000003 -0.000016 0.000008 0.000000 0.000000 0.000000 11 O -0.001435 0.000133 0.008201 0.002220 0.000070 -0.038893 12 C 0.348676 0.357780 -0.033516 0.005761 0.000180 -0.006209 13 H 0.517262 -0.035389 0.004983 0.004772 -0.000131 0.002746 14 H -0.035389 0.531225 0.000176 -0.000084 0.000002 -0.000004 15 C 0.004983 0.000176 5.281488 0.346023 0.355223 -0.000031 16 H 0.004772 -0.000084 0.346023 0.524598 -0.036556 0.000119 17 H -0.000131 0.000002 0.355223 -0.036556 0.537222 -0.000001 18 O 0.002746 -0.000004 -0.000031 0.000119 -0.000001 8.280673 19 S -0.004270 -0.001231 -0.004192 0.001611 -0.000016 0.238537 19 1 C -0.000896 2 C -0.007692 3 C -0.000547 4 C 0.000078 5 C 0.000009 6 C -0.000023 7 H 0.000045 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.228584 12 C 0.041979 13 H -0.004270 14 H -0.001231 15 C -0.004192 16 H 0.001611 17 H -0.000016 18 O 0.238537 19 S 14.710597 Mulliken charges: 1 1 C -0.171419 2 C 0.208380 3 C 0.186015 4 C -0.163116 5 C -0.135573 6 C -0.126932 7 H 0.137401 8 H 0.139686 9 H 0.140059 10 H 0.141893 11 O -0.466025 12 C -0.507985 13 H 0.184345 14 H 0.167140 15 C -0.387309 16 H 0.170687 17 H 0.162621 18 O -0.477297 19 S 0.797429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034019 2 C 0.208380 3 C 0.186015 4 C -0.023429 5 C 0.004486 6 C 0.014961 11 O -0.466025 12 C -0.156500 15 C -0.054001 18 O -0.477297 19 S 0.797429 APT charges: 1 1 C -0.148026 2 C 0.242677 3 C -0.012159 4 C -0.010769 5 C -0.036797 6 C 0.154134 7 H 0.019684 8 H 0.019740 9 H 0.016287 10 H 0.016721 11 O -0.404268 12 C -0.406109 13 H 0.055478 14 H 0.054695 15 C -0.072821 16 H 0.047578 17 H 0.042149 18 O -0.671414 19 S 1.093219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.128342 2 C 0.242677 3 C -0.012159 4 C 0.008972 5 C -0.020511 6 C 0.170855 11 O -0.404268 12 C -0.295935 15 C 0.016907 18 O -0.671414 19 S 1.093219 Electronic spatial extent (au): = 2197.8110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5065 Y= -1.0231 Z= 0.0870 Tot= 3.6538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4388 YY= -63.7041 ZZ= -70.9264 XY= -2.2237 XZ= 1.3083 YZ= 2.9148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7490 YY= 5.9857 ZZ= -1.2367 XY= -2.2237 XZ= 1.3083 YZ= 2.9148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.2455 YYY= 2.6567 ZZZ= -5.9564 XYY= -1.3727 XXY= -1.1768 XXZ= -27.1030 XZZ= 15.9020 YZZ= -1.3327 YYZ= 1.9061 XYZ= 2.7413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2050.2544 YYYY= -518.4842 ZZZZ= -300.3793 XXXY= 10.1063 XXXZ= -3.0300 YYYX= -9.0614 YYYZ= 1.7498 ZZZX= -3.7028 ZZZY= -0.3588 XXYY= -408.4685 XXZZ= -371.7540 YYZZ= -148.9101 XXYZ= 13.3892 YYXZ= 9.5474 ZZXY= -1.2486 N-N= 6.581973776425D+02 E-N=-3.332870928681D+03 KE= 8.524605248654D+02 Exact polarizability: 179.683 -6.361 120.316 17.011 2.031 70.346 Approx polarizability: 318.238 -24.975 233.699 47.001 -5.215 124.650 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 --- -3.8249 -2.5299 -0.8848 0.0024 0.0033 0.0035 Low frequencies --- 33.3381 46.5531 67.5021 Diagonal vibrational polarizability: 89.7095190 16.1893375 28.3954644 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 -- 33.3368 46.5518 67.5017 Red. masses -- 9.4060 5.9561 4.7084 Frc consts -- 0.0062 0.0076 0.0126 IR Inten -- 1.1418 0.2542 0.5444 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.08 -0.04 0.01 -0.12 0.20 0.06 -0.16 2 6 -0.02 0.08 0.03 -0.03 0.01 -0.12 0.06 0.09 0.01 3 6 -0.11 0.06 -0.02 -0.08 0.01 -0.04 -0.05 0.07 0.09 4 6 -0.11 -0.05 -0.07 -0.18 -0.01 0.17 -0.11 0.00 0.16 5 6 -0.05 -0.11 -0.04 -0.21 -0.01 0.22 0.02 -0.03 0.03 6 6 0.02 -0.09 0.05 -0.13 0.00 0.05 0.19 0.00 -0.17 7 1 0.09 0.02 0.13 0.02 0.02 -0.23 0.32 0.08 -0.28 8 1 -0.16 -0.07 -0.13 -0.24 -0.01 0.27 -0.22 -0.02 0.28 9 1 -0.05 -0.19 -0.07 -0.29 -0.02 0.37 -0.01 -0.09 0.05 10 1 0.06 -0.14 0.08 -0.14 0.00 0.07 0.30 -0.02 -0.30 11 8 0.24 0.24 0.27 0.22 -0.02 -0.08 -0.02 -0.12 -0.12 12 6 0.01 0.17 0.02 -0.02 0.01 -0.14 0.02 0.14 0.10 13 1 0.00 0.23 -0.04 -0.06 0.00 -0.09 -0.08 0.15 0.19 14 1 0.06 0.18 0.08 0.01 0.01 -0.18 0.09 0.15 0.06 15 6 -0.20 0.12 -0.01 -0.03 0.01 -0.17 -0.10 0.11 0.07 16 1 -0.21 0.19 0.04 0.06 0.01 -0.36 -0.03 0.15 -0.06 17 1 -0.26 0.09 -0.04 -0.08 0.01 -0.08 -0.19 0.09 0.16 18 8 0.10 -0.45 -0.17 0.05 0.01 0.16 -0.03 -0.04 -0.02 19 16 0.00 0.03 -0.07 0.16 -0.01 0.03 -0.07 -0.10 0.02 4 5 6 A A A Frequencies -- 92.9065 116.9792 142.4005 Red. masses -- 7.4825 13.1523 4.1776 Frc consts -- 0.0381 0.1060 0.0499 IR Inten -- 10.7627 4.8824 7.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 -0.01 0.04 -0.12 0.01 -0.03 -0.06 2 6 0.14 0.01 -0.13 -0.02 0.03 -0.08 -0.05 -0.05 0.09 3 6 0.12 0.00 -0.11 -0.03 0.01 -0.08 0.03 -0.04 0.00 4 6 0.05 -0.02 0.04 -0.07 0.02 0.02 -0.01 -0.02 0.09 5 6 0.01 -0.03 0.13 -0.10 0.03 0.05 0.00 0.00 0.03 6 6 0.06 -0.02 0.05 -0.05 0.04 -0.05 0.04 0.00 -0.09 7 1 0.17 0.01 -0.13 0.02 0.04 -0.18 0.02 -0.03 -0.11 8 1 0.02 -0.02 0.07 -0.09 0.02 0.08 -0.02 -0.01 0.15 9 1 -0.06 -0.05 0.25 -0.14 0.03 0.13 -0.01 0.02 0.06 10 1 0.04 -0.03 0.11 -0.04 0.04 -0.06 0.08 0.03 -0.20 11 8 -0.11 0.10 0.17 -0.32 -0.16 0.37 0.05 0.11 0.00 12 6 0.20 0.04 -0.21 -0.03 0.02 -0.05 -0.18 -0.07 0.30 13 1 0.14 0.03 -0.14 -0.11 0.02 0.05 -0.24 -0.07 0.36 14 1 0.23 0.04 -0.22 -0.04 0.02 -0.04 -0.18 -0.07 0.29 15 6 0.18 0.00 -0.25 0.03 0.01 -0.18 0.16 -0.06 -0.22 16 1 0.22 0.01 -0.33 0.05 0.01 -0.23 0.23 -0.09 -0.38 17 1 0.18 0.00 -0.27 0.04 0.01 -0.20 0.21 -0.06 -0.27 18 8 -0.22 -0.11 0.12 0.49 0.13 -0.36 0.00 -0.02 -0.05 19 16 -0.19 0.02 0.08 0.03 -0.07 0.19 -0.03 0.07 -0.02 7 8 9 A A A Frequencies -- 223.5717 254.7337 376.5173 Red. masses -- 16.0478 3.7436 2.6619 Frc consts -- 0.4726 0.1431 0.2223 IR Inten -- 46.9876 3.8084 2.9799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 -0.10 0.00 0.18 -0.02 -0.04 -0.01 2 6 0.00 -0.06 -0.06 -0.07 -0.01 0.14 -0.05 0.00 -0.03 3 6 0.02 -0.06 -0.01 -0.09 -0.02 0.16 -0.05 -0.03 -0.02 4 6 0.05 -0.01 -0.07 -0.09 -0.01 0.16 -0.04 0.02 -0.01 5 6 -0.01 0.00 -0.01 0.07 0.02 -0.16 -0.02 0.00 -0.01 6 6 -0.08 -0.01 0.06 0.06 0.03 -0.13 -0.02 -0.01 -0.01 7 1 -0.08 -0.05 0.00 -0.16 -0.02 0.27 -0.02 -0.04 -0.02 8 1 0.11 0.00 -0.12 -0.13 -0.01 0.25 -0.03 0.03 -0.01 9 1 0.01 0.03 -0.02 0.16 0.04 -0.33 -0.02 -0.02 -0.02 10 1 -0.15 0.00 0.15 0.14 0.04 -0.28 -0.03 0.01 -0.02 11 8 0.43 0.13 -0.39 0.02 0.00 -0.01 -0.01 0.00 0.00 12 6 0.04 -0.04 -0.11 0.12 0.01 -0.16 0.02 0.26 0.01 13 1 -0.09 -0.08 0.08 0.18 0.00 -0.22 -0.15 0.46 -0.05 14 1 0.11 -0.04 -0.19 0.17 0.02 -0.25 0.24 0.33 0.19 15 6 0.01 -0.09 0.10 0.04 -0.02 -0.13 0.13 -0.21 0.08 16 1 -0.02 -0.13 0.15 0.11 -0.01 -0.29 0.10 -0.46 0.05 17 1 0.02 -0.08 0.18 0.08 -0.02 -0.24 0.34 -0.12 0.22 18 8 0.21 0.04 -0.26 0.02 0.01 0.00 0.00 0.00 0.01 19 16 -0.32 0.04 0.36 0.00 0.00 0.02 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 421.0076 447.6382 455.1247 Red. masses -- 2.5234 2.3107 2.8745 Frc consts -- 0.2635 0.2728 0.3508 IR Inten -- 1.2655 2.0371 4.7905 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 -0.01 0.02 0.02 0.12 0.05 -0.15 2 6 -0.06 0.15 0.02 -0.07 -0.02 0.19 0.01 -0.01 0.10 3 6 -0.05 0.15 0.01 0.00 -0.03 -0.04 -0.15 -0.05 0.20 4 6 -0.08 0.02 -0.05 0.04 0.01 -0.13 0.00 0.02 -0.09 5 6 0.00 -0.11 0.01 -0.12 0.01 0.14 -0.03 0.04 -0.05 6 6 0.05 -0.09 0.02 0.06 0.04 -0.11 -0.05 0.05 0.16 7 1 0.20 0.11 0.07 0.09 0.03 -0.22 0.19 0.06 -0.37 8 1 -0.20 -0.02 -0.14 0.09 0.02 -0.14 0.21 0.06 -0.40 9 1 -0.02 -0.18 -0.01 -0.22 -0.02 0.34 0.11 0.02 -0.33 10 1 0.11 -0.14 0.01 0.23 0.06 -0.41 -0.06 0.01 0.24 11 8 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 12 6 -0.10 -0.08 -0.08 0.07 0.00 -0.02 0.07 -0.02 0.02 13 1 0.07 -0.33 0.03 0.20 0.01 -0.18 -0.05 -0.09 0.22 14 1 -0.32 -0.15 -0.30 0.06 0.00 0.00 0.20 -0.01 -0.25 15 6 0.15 -0.02 0.05 -0.02 -0.03 -0.01 -0.03 -0.06 -0.06 16 1 0.08 -0.34 0.10 -0.21 -0.03 0.39 0.01 -0.09 -0.16 17 1 0.46 0.08 0.10 0.13 -0.03 -0.34 0.07 -0.06 -0.23 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 13 14 15 A A A Frequencies -- 496.8265 501.7330 594.4031 Red. masses -- 7.4264 6.2507 6.4069 Frc consts -- 1.0800 0.9271 1.3337 IR Inten -- 15.8286 17.7498 1.0628 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.11 0.09 -0.06 -0.11 -0.12 -0.13 0.28 -0.07 2 6 0.18 0.01 -0.02 -0.17 -0.01 0.03 0.14 0.07 0.06 3 6 -0.07 -0.07 -0.15 0.04 0.06 0.18 0.15 0.02 0.08 4 6 -0.16 0.04 -0.02 0.15 -0.04 0.02 0.01 -0.31 0.01 5 6 -0.12 0.07 -0.10 0.12 -0.06 0.09 -0.23 -0.10 -0.15 6 6 0.09 0.14 0.04 -0.10 -0.13 -0.02 -0.26 -0.06 -0.12 7 1 -0.11 0.07 0.19 0.14 -0.06 -0.26 -0.14 0.27 -0.06 8 1 -0.13 0.06 0.17 0.17 -0.06 -0.24 -0.01 -0.31 0.04 9 1 -0.18 -0.07 -0.06 0.21 0.08 -0.02 -0.17 0.19 -0.11 10 1 0.13 0.04 0.19 -0.14 -0.03 -0.15 -0.09 -0.27 0.00 11 8 0.22 0.04 0.20 0.19 0.02 0.17 0.00 0.00 0.00 12 6 0.11 -0.10 0.10 -0.10 0.10 -0.09 0.15 0.01 0.10 13 1 0.21 -0.21 0.13 -0.17 0.25 -0.18 0.13 0.04 0.10 14 1 -0.12 -0.14 0.16 0.08 0.15 -0.03 0.17 0.02 0.14 15 6 -0.08 -0.15 -0.01 0.07 0.15 0.01 0.15 0.08 0.07 16 1 -0.06 -0.33 -0.10 0.09 0.33 0.01 0.14 0.06 0.09 17 1 -0.01 -0.10 0.22 0.00 0.09 -0.24 0.18 0.09 0.05 18 8 -0.10 0.27 -0.06 -0.08 0.23 -0.05 0.00 0.00 0.00 19 16 -0.06 -0.16 -0.07 -0.05 -0.14 -0.06 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 654.0924 710.9819 735.3792 Red. masses -- 1.1183 1.1549 4.0352 Frc consts -- 0.2819 0.3440 1.2857 IR Inten -- 11.0066 6.1109 1.6219 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 -0.01 0.00 0.02 0.04 0.23 0.06 2 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.05 0.16 -0.07 3 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.18 0.02 4 6 -0.02 0.00 0.04 0.04 0.00 -0.06 0.17 -0.17 0.07 5 6 0.04 0.01 -0.06 -0.01 0.00 0.03 0.06 -0.01 0.05 6 6 -0.01 0.00 0.02 0.03 0.01 -0.06 0.05 0.05 0.02 7 1 -0.08 -0.02 0.13 -0.18 -0.02 0.33 0.16 0.28 0.14 8 1 -0.16 -0.02 0.32 -0.02 -0.01 0.07 0.32 -0.13 0.08 9 1 -0.06 -0.01 0.13 -0.13 -0.01 0.25 0.11 0.14 0.03 10 1 -0.14 -0.01 0.25 -0.08 -0.01 0.15 0.16 -0.06 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 12 6 -0.01 0.01 0.01 0.00 0.02 0.01 -0.16 0.09 -0.09 13 1 -0.03 0.01 0.03 -0.30 -0.08 0.45 -0.08 -0.04 -0.05 14 1 0.03 0.01 -0.03 0.32 0.04 -0.55 -0.46 0.03 -0.06 15 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.10 -0.17 -0.05 16 1 -0.25 0.01 0.54 0.05 0.01 -0.13 -0.11 0.00 0.01 17 1 0.26 -0.01 -0.56 -0.06 0.00 0.07 -0.26 -0.25 -0.20 18 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 756.2122 811.4119 857.4423 Red. masses -- 2.9853 1.2993 1.4608 Frc consts -- 1.0058 0.5040 0.6328 IR Inten -- 0.5929 20.3841 0.0630 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.06 0.03 0.01 -0.06 0.05 0.01 -0.10 2 6 -0.15 0.00 0.23 -0.03 0.00 0.05 -0.04 0.00 0.07 3 6 0.11 -0.02 -0.22 -0.03 0.00 0.07 0.02 0.00 -0.06 4 6 0.00 -0.02 0.06 0.04 0.01 -0.08 -0.03 0.00 0.07 5 6 0.08 0.01 -0.11 0.02 0.00 -0.04 -0.02 -0.01 0.07 6 6 -0.06 -0.01 0.11 0.02 0.00 -0.02 0.03 0.00 -0.07 7 1 0.22 0.06 -0.35 -0.08 -0.01 0.16 -0.28 -0.04 0.50 8 1 -0.17 -0.03 0.41 -0.15 -0.02 0.28 0.21 0.02 -0.40 9 1 -0.01 0.02 0.06 -0.24 -0.04 0.46 0.17 0.03 -0.30 10 1 -0.02 -0.01 0.06 -0.17 -0.04 0.34 -0.21 -0.03 0.38 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 13 1 0.03 -0.06 0.03 0.20 0.06 -0.32 0.18 0.01 -0.20 14 1 0.20 0.03 -0.43 -0.20 -0.02 0.33 0.01 0.00 -0.02 15 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 16 1 0.00 0.01 -0.03 0.15 0.01 -0.32 -0.06 -0.02 0.11 17 1 -0.23 -0.02 0.39 -0.07 -0.01 0.13 -0.04 0.01 0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 874.7604 901.9374 930.6448 Red. masses -- 3.6746 1.3287 1.4137 Frc consts -- 1.6567 0.6368 0.7214 IR Inten -- 1.0897 103.1178 41.1444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 2 6 0.09 0.09 0.02 -0.04 -0.01 0.06 -0.01 0.00 0.02 3 6 -0.12 0.03 -0.05 0.01 0.00 -0.03 0.03 0.00 -0.08 4 6 0.06 0.10 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.22 -0.03 0.10 0.00 -0.01 0.01 -0.01 0.00 0.02 6 6 -0.17 -0.16 -0.10 0.00 0.00 -0.01 -0.01 -0.01 0.00 7 1 0.04 0.08 -0.04 -0.01 0.00 0.02 -0.03 0.00 0.06 8 1 -0.06 0.06 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 9 1 0.22 0.18 0.21 0.02 -0.01 -0.04 0.08 0.02 -0.14 10 1 -0.30 -0.01 -0.17 -0.05 0.00 0.08 0.01 0.00 -0.02 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.14 0.02 0.09 0.09 0.00 -0.11 0.00 0.00 0.00 13 1 0.35 -0.26 0.20 -0.46 -0.07 0.59 0.04 -0.01 -0.03 14 1 -0.14 -0.06 -0.02 -0.35 -0.05 0.52 0.01 0.00 -0.04 15 6 -0.13 -0.07 -0.07 0.00 0.01 0.01 -0.07 0.00 0.15 16 1 -0.18 -0.42 -0.07 0.00 0.01 0.01 0.28 -0.01 -0.61 17 1 0.11 0.02 0.08 0.01 0.01 -0.01 0.29 -0.02 -0.63 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 973.6987 976.2585 978.4450 Red. masses -- 1.8674 1.3441 1.9106 Frc consts -- 1.0431 0.7548 1.0777 IR Inten -- 0.7064 2.6053 1.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.01 0.04 -0.03 -0.07 0.00 0.13 -0.01 2 6 -0.02 -0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 3 6 -0.04 0.04 -0.03 -0.02 0.01 0.02 0.04 -0.04 0.02 4 6 0.01 -0.05 0.00 0.06 -0.03 -0.08 -0.06 0.16 -0.06 5 6 0.11 -0.09 0.04 -0.04 0.00 0.06 0.02 -0.03 0.04 6 6 0.02 0.09 0.03 -0.03 0.02 0.07 -0.04 -0.10 -0.01 7 1 -0.14 0.11 -0.02 -0.24 -0.08 0.36 0.05 0.16 0.22 8 1 -0.14 -0.10 -0.07 -0.22 -0.06 0.52 -0.24 0.13 0.11 9 1 0.10 -0.14 0.05 0.21 0.08 -0.41 0.10 -0.12 -0.18 10 1 0.07 0.09 -0.03 0.18 0.08 -0.37 0.11 -0.17 -0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.11 -0.02 0.01 0.02 -0.01 0.00 -0.06 0.00 13 1 -0.35 0.35 -0.19 0.06 -0.06 0.03 -0.17 0.17 -0.08 14 1 0.50 0.03 0.24 -0.12 -0.01 0.02 0.23 0.00 0.12 15 6 -0.05 0.04 -0.02 -0.01 0.02 -0.03 0.06 -0.08 0.02 16 1 -0.08 -0.31 -0.06 -0.05 -0.12 0.02 0.11 0.47 0.09 17 1 0.27 0.16 0.12 0.05 0.06 0.15 -0.42 -0.25 -0.14 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 998.2788 1037.2620 1093.1430 Red. masses -- 1.2950 1.7722 16.9587 Frc consts -- 0.7604 1.1234 11.9398 IR Inten -- 0.3641 6.8446 157.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.07 0.07 0.00 0.03 0.03 -0.01 0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 3 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 4 6 -0.03 0.00 0.05 0.05 0.04 0.03 0.02 0.01 0.01 5 6 0.04 0.01 -0.07 -0.09 0.12 -0.04 -0.02 0.01 -0.01 6 6 -0.05 -0.01 0.08 -0.01 -0.15 -0.02 -0.01 -0.02 -0.01 7 1 -0.23 -0.04 0.41 0.32 0.08 0.20 0.13 0.02 0.05 8 1 0.18 0.03 -0.34 0.32 0.13 0.17 0.08 0.03 0.07 9 1 -0.23 -0.04 0.43 -0.05 0.39 0.01 -0.01 0.05 -0.01 10 1 0.27 0.04 -0.53 0.17 -0.35 0.05 0.00 -0.04 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.23 0.59 -0.18 12 6 0.01 0.00 0.00 -0.02 -0.06 -0.03 -0.01 -0.02 0.04 13 1 0.00 -0.02 0.02 -0.22 0.18 -0.09 0.03 0.02 -0.05 14 1 -0.04 0.00 0.01 0.24 0.01 0.14 0.14 0.00 -0.04 15 6 0.00 0.00 0.01 -0.05 0.03 -0.03 0.00 0.03 0.01 16 1 0.02 0.03 -0.02 -0.09 -0.27 -0.04 0.00 -0.01 -0.01 17 1 -0.01 -0.01 -0.04 0.21 0.13 0.10 0.03 0.04 0.03 18 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.46 0.04 0.39 19 16 0.00 0.00 0.00 0.00 0.01 0.00 -0.11 -0.31 -0.12 31 32 33 A A A Frequencies -- 1194.6871 1201.8879 1281.6745 Red. masses -- 1.3603 1.0967 1.8017 Frc consts -- 1.1439 0.9334 1.7438 IR Inten -- 2.3329 1.2865 17.4116 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.02 -0.02 0.02 -0.01 -0.02 -0.05 -0.01 2 6 0.00 0.06 0.01 0.00 -0.05 -0.01 0.03 0.15 0.03 3 6 -0.04 0.06 -0.02 -0.02 0.03 -0.01 -0.10 0.11 -0.05 4 6 -0.01 -0.09 -0.01 0.00 0.00 0.00 0.04 -0.04 0.02 5 6 0.01 0.04 0.01 0.02 0.02 0.01 -0.01 -0.02 -0.01 6 6 -0.01 0.03 0.00 0.03 -0.01 0.02 0.02 -0.01 0.01 7 1 0.28 0.01 0.16 -0.39 -0.10 -0.23 -0.47 -0.20 -0.27 8 1 -0.39 -0.21 -0.21 -0.28 -0.09 -0.15 0.51 0.11 0.28 9 1 0.10 0.58 0.10 0.10 0.46 0.09 -0.02 -0.08 -0.02 10 1 -0.24 0.27 -0.11 0.43 -0.44 0.19 0.06 -0.05 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 12 6 0.01 -0.05 0.00 0.00 0.03 0.00 0.01 -0.07 0.00 13 1 -0.08 0.07 -0.04 0.05 -0.04 0.03 -0.12 0.10 -0.04 14 1 0.17 -0.01 0.10 -0.10 0.00 -0.06 0.24 -0.01 0.15 15 6 0.03 -0.05 0.01 0.01 -0.01 0.00 0.03 -0.06 0.02 16 1 0.04 0.13 0.02 0.01 0.03 0.01 0.05 0.17 0.02 17 1 -0.19 -0.13 -0.08 -0.04 -0.02 -0.02 -0.22 -0.15 -0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 1287.7318 1334.9079 1387.7005 Red. masses -- 15.2872 2.5525 1.4478 Frc consts -- 14.9358 2.6799 1.6427 IR Inten -- 129.9016 22.7718 2.3791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.02 -0.06 -0.01 -0.06 -0.06 -0.04 2 6 0.03 0.08 0.03 0.14 0.17 0.10 -0.06 0.06 -0.03 3 6 -0.04 0.06 -0.02 0.19 -0.07 0.08 0.04 0.06 0.02 4 6 0.01 -0.02 0.01 -0.05 0.03 -0.02 0.08 -0.01 0.04 5 6 0.00 -0.01 0.00 0.00 0.05 0.00 -0.02 0.06 0.00 6 6 0.02 -0.01 0.01 0.02 -0.05 0.01 -0.01 0.05 0.00 7 1 -0.24 -0.10 -0.14 -0.40 -0.19 -0.23 0.25 0.04 0.14 8 1 0.26 0.05 0.13 -0.38 -0.06 -0.21 -0.29 -0.13 -0.16 9 1 -0.01 -0.06 -0.01 -0.03 -0.07 -0.02 -0.10 -0.44 -0.09 10 1 0.00 0.01 -0.01 -0.12 0.09 -0.05 0.31 -0.29 0.13 11 8 0.19 -0.42 0.14 -0.01 0.02 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 -0.02 -0.08 -0.02 -0.06 0.03 -0.02 0.01 13 1 -0.12 0.05 0.01 -0.34 0.29 -0.16 0.15 -0.18 0.09 14 1 0.11 0.00 0.12 -0.04 0.00 -0.06 0.27 0.04 0.19 15 6 0.01 -0.04 0.00 -0.08 -0.02 -0.04 -0.02 -0.03 -0.01 16 1 0.02 0.05 0.00 -0.13 -0.38 -0.06 -0.06 -0.27 -0.03 17 1 -0.12 -0.09 -0.07 0.01 0.00 0.01 -0.25 -0.13 -0.12 18 8 0.42 0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 19 16 -0.31 0.21 -0.25 0.00 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1456.3608 1472.9830 1503.4523 Red. masses -- 2.1229 1.4320 1.7019 Frc consts -- 2.6528 1.8305 2.2665 IR Inten -- 7.9127 8.1611 6.3345 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.04 0.05 0.06 0.03 0.08 0.06 0.05 2 6 0.09 -0.16 0.05 -0.07 -0.05 -0.05 -0.06 0.02 -0.04 3 6 -0.04 0.18 -0.02 0.08 0.06 0.04 -0.06 -0.06 -0.03 4 6 0.11 -0.01 0.06 -0.03 0.02 -0.01 0.10 0.00 0.05 5 6 -0.04 0.04 -0.02 -0.03 -0.05 -0.02 -0.04 0.11 -0.01 6 6 -0.04 -0.04 -0.02 0.04 -0.05 0.02 0.02 -0.11 0.00 7 1 -0.03 0.00 -0.02 -0.24 -0.03 -0.14 -0.38 -0.09 -0.22 8 1 -0.14 -0.08 -0.08 0.13 0.08 0.07 -0.37 -0.15 -0.19 9 1 -0.11 -0.33 -0.09 0.01 0.23 0.03 -0.12 -0.30 -0.09 10 1 -0.15 0.06 -0.07 -0.23 0.24 -0.10 -0.25 0.16 -0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.03 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 13 1 -0.23 0.31 -0.14 0.22 -0.30 0.12 0.14 -0.19 0.08 14 1 -0.45 -0.08 -0.32 0.23 0.08 0.18 0.20 0.04 0.15 15 6 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 1 -0.03 -0.21 -0.01 -0.08 -0.49 -0.03 0.05 0.32 0.02 17 1 -0.34 -0.18 -0.15 -0.38 -0.14 -0.18 0.28 0.12 0.13 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1590.9786 1610.9284 1641.9855 Red. masses -- 7.2431 2.5027 3.4109 Frc consts -- 10.8020 3.8265 5.4182 IR Inten -- 37.1419 68.1620 0.9075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 0.10 -0.15 0.02 -0.01 0.01 0.07 -0.01 0.03 2 6 0.05 -0.10 0.02 0.19 -0.09 0.10 0.10 0.01 0.06 3 6 -0.01 0.09 0.00 0.01 0.09 0.00 -0.17 -0.20 -0.08 4 6 -0.20 -0.24 -0.12 -0.01 -0.01 0.00 -0.05 -0.05 -0.03 5 6 0.11 0.35 0.09 0.01 -0.01 0.01 0.08 0.10 0.05 6 6 0.30 -0.24 0.14 -0.06 0.04 -0.03 -0.09 0.02 -0.05 7 1 0.18 0.29 0.13 0.08 0.00 0.05 -0.03 -0.05 -0.02 8 1 0.28 -0.12 0.12 0.05 0.01 0.03 -0.01 -0.05 -0.01 9 1 0.03 -0.24 0.00 0.01 -0.05 0.00 0.04 -0.20 0.01 10 1 -0.15 0.28 -0.05 0.04 -0.08 0.01 0.07 -0.18 0.02 11 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.04 -0.01 -0.19 0.08 -0.12 -0.09 0.02 -0.05 13 1 0.06 -0.08 0.07 0.21 -0.55 0.15 0.01 -0.12 -0.01 14 1 -0.03 0.02 -0.01 0.39 0.25 0.32 0.13 0.09 0.10 15 6 0.02 -0.01 0.01 -0.05 -0.08 -0.02 0.17 0.21 0.08 16 1 0.03 0.04 0.01 0.01 0.32 -0.01 0.10 -0.56 0.05 17 1 -0.07 -0.04 -0.03 0.21 0.02 0.10 -0.52 -0.03 -0.24 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1704.7181 3181.7784 3184.7699 Red. masses -- 5.3720 1.0691 1.0751 Frc consts -- 9.1979 6.3769 6.4250 IR Inten -- 12.4874 0.9952 0.5987 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.01 0.13 -0.01 0.04 0.00 0.01 -0.04 0.00 2 6 -0.14 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.14 0.11 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 -0.18 -0.12 0.00 0.01 0.00 0.01 -0.03 0.00 5 6 0.17 0.20 0.10 0.01 0.00 0.01 -0.02 0.01 -0.01 6 6 -0.23 0.06 -0.11 -0.02 -0.02 -0.01 0.02 0.03 0.01 7 1 -0.22 -0.19 -0.14 0.13 -0.45 0.03 -0.11 0.42 -0.03 8 1 0.33 -0.03 0.16 0.05 -0.17 0.01 -0.09 0.32 -0.03 9 1 0.10 -0.37 0.02 -0.16 0.04 -0.08 0.28 -0.07 0.14 10 1 0.13 -0.35 0.03 0.20 0.24 0.13 -0.27 -0.32 -0.17 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.02 0.04 0.04 -0.03 0.03 0.03 -0.02 0.02 13 1 0.00 0.09 -0.01 -0.26 -0.29 -0.23 -0.22 -0.24 -0.20 14 1 -0.08 -0.06 -0.07 -0.12 0.60 -0.04 -0.10 0.48 -0.03 15 6 -0.06 -0.08 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.05 0.14 -0.02 0.09 -0.02 0.04 0.03 0.00 0.02 17 1 0.16 -0.01 0.07 -0.04 0.13 -0.02 -0.01 0.03 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 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 -- 3188.0850 3192.3174 3201.9520 Red. masses -- 1.0784 1.0695 1.0950 Frc consts -- 6.4581 6.4214 6.6142 IR Inten -- 0.1965 2.4772 29.6464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 -0.02 0.00 0.02 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 5 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.03 0.00 0.02 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.04 -0.02 7 1 0.11 -0.40 0.03 -0.07 0.25 -0.02 -0.14 0.51 -0.04 8 1 -0.16 0.58 -0.05 0.11 -0.40 0.03 -0.11 0.40 -0.03 9 1 0.24 -0.06 0.12 -0.26 0.07 -0.13 -0.34 0.08 -0.17 10 1 0.11 0.13 0.07 -0.04 -0.05 -0.03 0.37 0.43 0.23 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.01 0.01 0.01 -0.07 -0.07 -0.06 -0.02 -0.02 -0.02 14 1 0.00 0.01 0.00 -0.04 0.17 -0.01 -0.01 0.03 0.00 15 6 0.01 0.04 0.01 0.02 0.05 0.01 0.00 0.00 0.00 16 1 -0.28 0.05 -0.13 -0.38 0.06 -0.17 0.04 0.00 0.02 17 1 0.15 -0.47 0.08 0.20 -0.63 0.10 -0.01 0.05 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 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 -- 3213.5598 3269.1440 3281.9805 Red. masses -- 1.0976 1.1156 1.1136 Frc consts -- 6.6781 7.0246 7.0673 IR Inten -- 24.8095 4.8261 2.3166 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.23 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.10 -0.36 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 0.64 -0.17 0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 0.36 0.19 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.09 -0.03 -0.01 -0.02 -0.01 13 1 -0.01 -0.01 -0.01 0.45 0.48 0.41 0.11 0.12 0.10 14 1 0.00 0.02 0.00 -0.13 0.56 -0.05 -0.02 0.11 -0.01 15 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.08 0.05 -0.04 16 1 -0.02 0.00 -0.01 -0.16 0.02 -0.07 0.75 -0.11 0.34 17 1 0.01 -0.03 0.01 -0.04 0.12 -0.02 0.14 -0.48 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 955.891323145.114903487.05174 X 0.99988 0.00012 0.01568 Y -0.00037 0.99987 0.01583 Z -0.01568 -0.01584 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09061 0.02754 0.02484 Rotational constants (GHZ): 1.88802 0.57382 0.51756 Zero-point vibrational energy 370512.0 (Joules/Mol) 88.55449 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.96 66.98 97.12 133.67 168.31 (Kelvin) 204.88 321.67 366.50 541.72 605.74 644.05 654.82 714.82 721.88 855.21 941.09 1022.94 1058.05 1088.02 1167.44 1233.67 1258.58 1297.69 1338.99 1400.93 1404.62 1407.76 1436.30 1492.39 1572.79 1718.89 1729.25 1844.04 1852.76 1920.63 1996.59 2095.38 2119.29 2163.13 2289.06 2317.76 2362.45 2452.71 4577.86 4582.17 4586.94 4593.03 4606.89 4623.59 4703.56 4722.03 Zero-point correction= 0.141121 (Hartree/Particle) Thermal correction to Energy= 0.152386 Thermal correction to Enthalpy= 0.153331 Thermal correction to Gibbs Free Energy= 0.102018 Sum of electronic and zero-point Energies= -858.059900 Sum of electronic and thermal Energies= -858.048634 Sum of electronic and thermal Enthalpies= -858.047690 Sum of electronic and thermal Free Energies= -858.099003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.624 39.974 107.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.728 Vibrational 93.846 34.012 36.004 Vibration 1 0.594 1.983 5.620 Vibration 2 0.595 1.979 4.959 Vibration 3 0.598 1.970 4.225 Vibration 4 0.602 1.954 3.598 Vibration 5 0.608 1.935 3.150 Vibration 6 0.616 1.911 2.771 Vibration 7 0.649 1.805 1.930 Vibration 8 0.665 1.755 1.698 Vibration 9 0.747 1.520 1.053 Vibration 10 0.784 1.425 0.889 Vibration 11 0.807 1.366 0.803 Vibration 12 0.813 1.350 0.780 Vibration 13 0.852 1.257 0.666 Vibration 14 0.857 1.246 0.654 Vibration 15 0.952 1.044 0.459 Q Log10(Q) Ln(Q) Total Bot 0.118910D-46 -46.924781 -108.048300 Total V=0 0.968347D+18 17.986031 41.414367 Vib (Bot) 0.119841D-60 -60.921393 -140.276691 Vib (Bot) 1 0.620940D+01 0.793050 1.826065 Vib (Bot) 2 0.444214D+01 0.647593 1.491137 Vib (Bot) 3 0.305639D+01 0.485209 1.117234 Vib (Bot) 4 0.221189D+01 0.344764 0.793849 Vib (Bot) 5 0.174816D+01 0.242582 0.558566 Vib (Bot) 6 0.142698D+01 0.154419 0.355562 Vib (Bot) 7 0.883410D+00 -0.053837 -0.123965 Vib (Bot) 8 0.764448D+00 -0.116652 -0.268602 Vib (Bot) 9 0.481371D+00 -0.317520 -0.731117 Vib (Bot) 10 0.416748D+00 -0.380126 -0.875273 Vib (Bot) 11 0.383827D+00 -0.415865 -0.957564 Vib (Bot) 12 0.375220D+00 -0.425713 -0.980242 Vib (Bot) 13 0.331737D+00 -0.479207 -1.103414 Vib (Bot) 14 0.327067D+00 -0.485364 -1.117591 Vib (Bot) 15 0.252655D+00 -0.597473 -1.375732 Vib (V=0) 0.975930D+04 3.989419 9.185976 Vib (V=0) 1 0.672950D+01 0.827983 1.906501 Vib (V=0) 2 0.497019D+01 0.696373 1.603459 Vib (V=0) 3 0.359702D+01 0.555943 1.280105 Vib (V=0) 4 0.276770D+01 0.442119 1.018018 Vib (V=0) 5 0.231826D+01 0.365162 0.840818 Vib (V=0) 6 0.201204D+01 0.303638 0.699152 Vib (V=0) 7 0.151509D+01 0.180439 0.415477 Vib (V=0) 8 0.141344D+01 0.150279 0.346029 Vib (V=0) 9 0.119406D+01 0.077026 0.177359 Vib (V=0) 10 0.115091D+01 0.061040 0.140550 Vib (V=0) 11 0.113034D+01 0.053207 0.122515 Vib (V=0) 12 0.112513D+01 0.051204 0.117901 Vib (V=0) 13 0.110004D+01 0.041409 0.095347 Vib (V=0) 14 0.109747D+01 0.040393 0.093009 Vib (V=0) 15 0.106021D+01 0.025392 0.058466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.115904D+07 6.064098 13.963102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001311 -0.000001717 0.000001294 2 6 -0.000007630 0.000017319 -0.000000586 3 6 -0.000000284 -0.000025111 -0.000007643 4 6 0.000002293 0.000002342 0.000002675 5 6 -0.000001645 -0.000002593 -0.000001152 6 6 -0.000001151 0.000002694 0.000002241 7 1 0.000000982 -0.000000064 -0.000000701 8 1 0.000000475 0.000000195 -0.000000444 9 1 0.000000512 0.000000459 0.000000015 10 1 0.000001160 -0.000000727 -0.000000919 11 8 -0.000013547 0.000025828 -0.000017565 12 6 0.000009849 -0.000007720 0.000000139 13 1 -0.000003721 0.000000216 0.000002555 14 1 -0.000001202 0.000000462 -0.000000265 15 6 0.000013805 0.000022320 0.000001627 16 1 -0.000008924 -0.000001103 0.000012250 17 1 -0.000003511 -0.000002709 -0.000000229 18 8 -0.000011292 -0.000000694 -0.000010270 19 16 0.000025141 -0.000029397 0.000016979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029397 RMS 0.000009733 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033694 RMS 0.000005243 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 --- 0.00156 0.00188 0.00269 0.01273 0.01343 Eigenvalues --- 0.01631 0.01995 0.02011 0.02148 0.02197 Eigenvalues --- 0.02224 0.02435 0.02513 0.02696 0.02953 Eigenvalues --- 0.03321 0.04991 0.05615 0.09609 0.10835 Eigenvalues --- 0.11233 0.11795 0.11959 0.12489 0.12519 Eigenvalues --- 0.13012 0.15806 0.18461 0.18994 0.19915 Eigenvalues --- 0.20370 0.26199 0.31800 0.32827 0.35564 Eigenvalues --- 0.36032 0.36094 0.36229 0.36274 0.36538 Eigenvalues --- 0.36610 0.36772 0.37061 0.37596 0.42851 Eigenvalues --- 0.52904 0.54459 0.55011 0.57677 0.57772 Eigenvalues --- 0.59088 Angle between quadratic step and forces= 73.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00106782 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74387 0.00000 0.00000 0.00002 0.00002 2.74389 R2 2.56406 0.00000 0.00000 -0.00001 -0.00001 2.56405 R3 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R4 2.80942 -0.00001 0.00000 -0.00003 -0.00003 2.80939 R5 2.58415 0.00001 0.00000 0.00001 0.00001 2.58416 R6 2.75366 0.00000 0.00000 0.00000 0.00000 2.75366 R7 2.56587 0.00001 0.00000 0.00003 0.00003 2.56589 R8 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R9 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R10 2.72973 0.00000 0.00000 0.00000 0.00000 2.72973 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R13 5.57656 -0.00001 0.00000 0.00114 0.00114 5.57770 R14 5.10628 0.00001 0.00000 0.00553 0.00553 5.11182 R15 2.78914 0.00003 0.00000 0.00004 0.00004 2.78918 R16 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R17 2.05206 0.00000 0.00000 0.00000 0.00000 2.05205 R18 2.04559 0.00000 0.00000 0.00001 0.00001 2.04561 R19 2.05203 0.00000 0.00000 -0.00001 -0.00001 2.05202 R20 2.78485 -0.00002 0.00000 -0.00003 -0.00003 2.78483 A1 2.12960 0.00000 0.00000 0.00003 0.00003 2.12963 A2 2.05058 0.00000 0.00000 -0.00002 -0.00002 2.05056 A3 2.10254 0.00000 0.00000 0.00000 0.00000 2.10254 A4 2.04282 0.00000 0.00000 0.00001 0.00001 2.04282 A5 2.08337 -0.00001 0.00000 -0.00006 -0.00006 2.08331 A6 2.15687 0.00001 0.00000 0.00005 0.00005 2.15692 A7 2.05200 0.00000 0.00000 0.00001 0.00001 2.05201 A8 2.15066 0.00000 0.00000 0.00007 0.00007 2.15074 A9 2.07943 -0.00001 0.00000 -0.00007 -0.00007 2.07935 A10 2.13010 0.00000 0.00000 0.00002 0.00002 2.13013 A11 2.04661 0.00000 0.00000 -0.00002 -0.00002 2.04659 A12 2.10627 0.00000 0.00000 -0.00001 -0.00001 2.10627 A13 2.09789 0.00000 0.00000 -0.00001 -0.00001 2.09788 A14 2.10430 0.00000 0.00000 0.00000 0.00000 2.10430 A15 2.08093 0.00000 0.00000 0.00001 0.00001 2.08094 A16 2.11092 0.00000 0.00000 -0.00001 -0.00001 2.11091 A17 2.09496 0.00000 0.00000 -0.00001 -0.00001 2.09495 A18 2.07728 0.00000 0.00000 0.00001 0.00001 2.07729 A19 1.93998 0.00000 0.00000 -0.00029 -0.00029 1.93969 A20 1.73517 0.00000 0.00000 -0.00069 -0.00069 1.73448 A21 2.14547 0.00000 0.00000 0.00003 0.00003 2.14551 A22 2.10077 0.00000 0.00000 -0.00002 -0.00002 2.10075 A23 2.02445 0.00000 0.00000 0.00001 0.00001 2.02446 A24 1.57928 -0.00001 0.00000 -0.00128 -0.00128 1.57800 A25 2.15612 -0.00001 0.00000 -0.00002 -0.00002 2.15610 A26 2.10043 0.00000 0.00000 -0.00002 -0.00002 2.10041 A27 1.98454 0.00000 0.00000 -0.00045 -0.00045 1.98409 A28 2.02661 0.00001 0.00000 0.00004 0.00004 2.02665 A29 2.05323 0.00000 0.00000 0.00001 0.00001 2.05324 D1 -0.07029 0.00000 0.00000 0.00049 0.00049 -0.06980 D2 3.08809 0.00000 0.00000 0.00071 0.00071 3.08880 D3 3.10358 0.00000 0.00000 0.00026 0.00026 3.10385 D4 -0.02122 0.00000 0.00000 0.00049 0.00049 -0.02073 D5 0.01743 0.00000 0.00000 -0.00007 -0.00007 0.01737 D6 -3.11564 0.00000 0.00000 -0.00017 -0.00017 -3.11581 D7 3.12580 0.00000 0.00000 0.00017 0.00017 3.12597 D8 -0.00728 0.00000 0.00000 0.00006 0.00006 -0.00722 D9 0.08590 0.00000 0.00000 -0.00068 -0.00068 0.08522 D10 -3.00488 0.00000 0.00000 -0.00089 -0.00089 -3.00577 D11 -3.07325 0.00000 0.00000 -0.00092 -0.00092 -3.07417 D12 0.11916 0.00000 0.00000 -0.00113 -0.00113 0.11803 D13 -2.98651 0.00000 0.00000 -0.00037 -0.00037 -2.98688 D14 -0.02097 0.00000 0.00000 -0.00024 -0.00024 -0.02121 D15 0.17303 0.00000 0.00000 -0.00013 -0.00013 0.17290 D16 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D17 -0.05368 0.00000 0.00000 0.00048 0.00048 -0.05320 D18 3.10917 0.00000 0.00000 0.00032 0.00032 3.10950 D19 3.03925 0.00000 0.00000 0.00069 0.00069 3.03994 D20 -0.08109 0.00000 0.00000 0.00053 0.00053 -0.08055 D21 1.04845 0.00001 0.00000 0.00136 0.00136 1.04981 D22 -0.02327 0.00000 0.00000 -0.00043 -0.00043 -0.02370 D23 3.10949 0.00000 0.00000 -0.00004 -0.00004 3.10946 D24 -2.04157 0.00001 0.00000 0.00114 0.00114 -2.04043 D25 -3.11329 0.00000 0.00000 -0.00065 -0.00065 -3.11394 D26 0.01947 0.00000 0.00000 -0.00025 -0.00025 0.01922 D27 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D28 -3.12936 0.00000 0.00000 -0.00011 -0.00011 -3.12947 D29 3.11960 0.00000 0.00000 0.00011 0.00011 3.11971 D30 -0.00974 0.00000 0.00000 0.00005 0.00005 -0.00969 D31 0.02006 0.00000 0.00000 -0.00017 -0.00017 0.01989 D32 -3.12996 0.00000 0.00000 -0.00006 -0.00006 -3.13003 D33 -3.13362 0.00000 0.00000 -0.00011 -0.00011 -3.13373 D34 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D35 -1.17129 0.00000 0.00000 -0.00145 -0.00145 -1.17274 D36 2.95211 0.00000 0.00000 -0.00061 -0.00061 2.95149 D37 -1.50887 0.00000 0.00000 0.00070 0.00070 -1.50817 D38 -1.18209 0.00000 0.00000 0.00033 0.00033 -1.18176 Item Value Threshold Converged? 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PACK, APRIL 1978 Job cpu time: 0 days 0 hours 22 minutes 1.3 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 21 19:19:55 2017.