Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040999/Gau-58769.inp" -scrdir="/home/scan-user-1/run/10040999/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 58771. 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 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.491097.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 -1.58596 -1.39165 0.63657 C -0.53578 -0.45902 0.62381 C -0.72865 0.80047 0.02495 C -1.96905 1.10892 -0.55419 C -3.01056 0.18049 -0.53092 C -2.81756 -1.07129 0.06486 H -1.4363 -2.37055 1.08823 H -2.12105 2.0774 -1.02965 H -3.9699 0.42686 -0.98207 H -3.62814 -1.79858 0.07684 O 1.70061 1.33618 -0.04412 C 0.78862 -0.80142 1.20271 H 0.96171 -0.26932 2.15673 H 0.88997 -1.87819 1.4242 C 0.35697 1.8364 0.00171 H 0.3294 2.45918 0.9217 H 0.28611 2.49472 -0.88999 O 1.80765 -0.98033 -1.24741 S 2.08512 -0.29016 0.00739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4046 estimate D2E/DX2 ! ! R2 R(1,6) 1.3951 estimate D2E/DX2 ! ! R3 R(1,7) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4079 estimate D2E/DX2 ! ! R5 R(2,12) 1.4854 estimate D2E/DX2 ! ! R6 R(3,4) 1.4033 estimate D2E/DX2 ! ! R7 R(3,15) 1.5008 estimate D2E/DX2 ! ! R8 R(4,5) 1.3954 estimate D2E/DX2 ! ! R9 R(4,8) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.3997 estimate D2E/DX2 ! ! R11 R(5,9) 1.0884 estimate D2E/DX2 ! ! R12 R(6,10) 1.0891 estimate D2E/DX2 ! ! R13 R(11,15) 1.4345 estimate D2E/DX2 ! ! R14 R(11,19) 1.672 estimate D2E/DX2 ! ! R15 R(12,13) 1.106 estimate D2E/DX2 ! ! R16 R(12,14) 1.104 estimate D2E/DX2 ! ! R17 R(12,19) 1.8361 estimate D2E/DX2 ! ! R18 R(15,16) 1.1113 estimate D2E/DX2 ! ! R19 R(15,17) 1.1106 estimate D2E/DX2 ! ! R20 R(18,19) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.256 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8772 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.8655 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6986 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.6672 estimate D2E/DX2 ! ! A6 A(3,2,12) 119.6127 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.557 estimate D2E/DX2 ! ! A8 A(2,3,15) 121.6684 estimate D2E/DX2 ! ! A9 A(4,3,15) 118.7708 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4385 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9209 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.6401 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9474 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0234 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.0277 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1003 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.9465 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.9522 estimate D2E/DX2 ! ! A19 A(15,11,19) 123.6164 estimate D2E/DX2 ! ! A20 A(2,12,13) 111.3958 estimate D2E/DX2 ! ! A21 A(2,12,14) 112.6363 estimate D2E/DX2 ! ! A22 A(2,12,19) 108.1612 estimate D2E/DX2 ! ! A23 A(13,12,14) 106.3688 estimate D2E/DX2 ! ! A24 A(13,12,19) 108.4867 estimate D2E/DX2 ! ! A25 A(14,12,19) 109.7175 estimate D2E/DX2 ! ! A26 A(3,15,11) 115.9359 estimate D2E/DX2 ! ! A27 A(3,15,16) 110.8587 estimate D2E/DX2 ! ! A28 A(3,15,17) 112.0505 estimate D2E/DX2 ! ! A29 A(11,15,16) 104.1885 estimate D2E/DX2 ! ! A30 A(11,15,17) 103.9341 estimate D2E/DX2 ! ! A31 A(16,15,17) 109.3236 estimate D2E/DX2 ! ! A32 A(11,19,12) 97.3841 estimate D2E/DX2 ! ! A33 A(11,19,18) 112.9531 estimate D2E/DX2 ! ! A34 A(12,19,18) 107.0945 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3128 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -178.6219 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.2724 estimate D2E/DX2 ! ! D4 D(7,1,2,12) 0.9632 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.3191 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9489 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.2661 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.3636 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0711 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 179.2097 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 178.2561 estimate D2E/DX2 ! ! D12 D(12,2,3,15) -2.4631 estimate D2E/DX2 ! ! D13 D(1,2,12,13) -107.6298 estimate D2E/DX2 ! ! D14 D(1,2,12,14) 11.7981 estimate D2E/DX2 ! ! D15 D(1,2,12,19) 133.2308 estimate D2E/DX2 ! ! D16 D(3,2,12,13) 74.0596 estimate D2E/DX2 ! ! D17 D(3,2,12,14) -166.5125 estimate D2E/DX2 ! ! D18 D(3,2,12,19) -45.0798 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.4518 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.2767 estimate D2E/DX2 ! ! D21 D(15,3,4,5) -178.8498 estimate D2E/DX2 ! ! D22 D(15,3,4,8) 1.4216 estimate D2E/DX2 ! ! D23 D(2,3,15,11) 30.9641 estimate D2E/DX2 ! ! D24 D(2,3,15,16) -87.5254 estimate D2E/DX2 ! ! D25 D(2,3,15,17) 150.0358 estimate D2E/DX2 ! ! D26 D(4,3,15,11) -149.7496 estimate D2E/DX2 ! ! D27 D(4,3,15,16) 91.7608 estimate D2E/DX2 ! ! D28 D(4,3,15,17) -30.6779 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.4485 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9938 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 179.2808 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.2769 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0614 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.5684 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.6191 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0107 estimate D2E/DX2 ! ! D37 D(19,11,15,3) -3.2441 estimate D2E/DX2 ! ! D38 D(19,11,15,16) 118.8534 estimate D2E/DX2 ! ! D39 D(19,11,15,17) -126.6656 estimate D2E/DX2 ! ! D40 D(15,11,19,12) -37.3767 estimate D2E/DX2 ! ! D41 D(15,11,19,18) 74.7576 estimate D2E/DX2 ! ! D42 D(2,12,19,11) 59.2824 estimate D2E/DX2 ! ! D43 D(2,12,19,18) -57.5429 estimate D2E/DX2 ! ! D44 D(13,12,19,11) -61.6816 estimate D2E/DX2 ! ! D45 D(13,12,19,18) -178.5068 estimate D2E/DX2 ! ! D46 D(14,12,19,11) -177.4978 estimate D2E/DX2 ! ! D47 D(14,12,19,18) 65.6769 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585961 -1.391646 0.636572 2 6 0 -0.535779 -0.459023 0.623812 3 6 0 -0.728651 0.800468 0.024949 4 6 0 -1.969046 1.108921 -0.554187 5 6 0 -3.010555 0.180487 -0.530924 6 6 0 -2.817562 -1.071290 0.064860 7 1 0 -1.436301 -2.370553 1.088234 8 1 0 -2.121046 2.077398 -1.029649 9 1 0 -3.969899 0.426862 -0.982073 10 1 0 -3.628142 -1.798576 0.076837 11 8 0 1.700606 1.336183 -0.044120 12 6 0 0.788615 -0.801422 1.202709 13 1 0 0.961705 -0.269316 2.156730 14 1 0 0.889968 -1.878187 1.424201 15 6 0 0.356972 1.836402 0.001713 16 1 0 0.329398 2.459177 0.921703 17 1 0 0.286109 2.494719 -0.889993 18 8 0 1.807646 -0.980334 -1.247412 19 16 0 2.085120 -0.290159 0.007390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404575 0.000000 3 C 2.431959 1.407890 0.000000 4 C 2.795979 2.429071 1.403254 0.000000 5 C 2.421594 2.804800 2.429086 1.395447 0.000000 6 C 1.395107 2.427722 2.805106 2.420025 1.399697 7 H 1.088419 2.163464 3.418584 3.884341 3.407015 8 H 3.885470 3.417665 2.163675 1.089548 2.153654 9 H 3.407366 3.893179 3.414581 2.156781 1.088383 10 H 2.156246 3.414131 3.894197 3.406513 2.160435 11 O 4.325034 2.944540 2.488584 3.711895 4.875208 12 C 2.511471 1.485388 2.501053 3.786923 4.289909 13 H 3.171925 2.151345 2.923394 4.223495 4.817121 14 H 2.643351 2.165041 3.428269 4.583753 4.824389 15 C 3.820776 2.540273 1.500759 2.499723 3.790250 16 H 4.310306 3.058294 2.162163 3.047013 4.296259 17 H 4.575902 3.419312 2.176544 2.668132 4.043834 18 O 3.903222 3.043827 3.350069 4.371378 5.007586 19 S 3.884067 2.697703 3.017794 4.325397 5.145599 6 7 8 9 10 6 C 0.000000 7 H 2.154823 0.000000 8 H 3.405484 4.973789 0.000000 9 H 2.160650 4.304744 2.478869 0.000000 10 H 1.089095 2.480776 4.303350 2.488104 0.000000 11 O 5.120707 4.986211 4.015681 5.819042 6.183599 12 C 3.791048 2.724982 4.662312 5.378235 4.665795 13 H 4.393397 3.362635 5.016317 5.887059 5.266050 14 H 4.030468 2.401422 5.543847 5.892513 4.715405 15 C 4.305383 4.700513 2.694877 4.655798 5.394427 16 H 4.806426 5.145067 3.155662 5.122365 5.874043 17 H 4.822959 5.527291 2.447050 4.732665 5.889695 18 O 4.808626 4.232156 4.983148 5.952364 5.654286 19 S 4.964852 4.230445 4.936862 6.177088 5.909442 11 12 13 14 15 11 O 0.000000 12 C 2.637360 0.000000 13 H 2.822648 1.106008 0.000000 14 H 3.625641 1.103972 1.769240 0.000000 15 C 1.434459 2.930328 3.073085 4.013194 0.000000 16 H 2.018450 3.304747 3.061009 4.402212 1.111301 17 H 2.014574 3.936554 4.168794 4.984220 1.110650 18 O 2.612589 2.659610 3.579015 2.964083 3.405697 19 S 1.671973 1.836056 2.425316 2.440814 2.740217 16 17 18 19 16 H 0.000000 17 H 1.812562 0.000000 18 O 4.326721 3.810356 0.000000 19 S 3.387828 3.434717 1.458719 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 1.608935 -1.421591 -0.306991 2 6 0 0.509620 -0.567228 -0.492471 3 6 0 0.635856 0.804779 -0.202963 4 6 0 1.859728 1.302785 0.269530 5 6 0 2.950116 0.449616 0.443965 6 6 0 2.823351 -0.914192 0.155678 7 1 0 1.511116 -2.484753 -0.518591 8 1 0 1.960537 2.361428 0.506652 9 1 0 3.896267 0.843119 0.810748 10 1 0 3.672251 -1.581353 0.298484 11 8 0 -1.818683 1.214656 -0.220054 12 6 0 -0.796278 -1.102537 -0.955562 13 1 0 -1.001527 -0.814792 -2.003573 14 1 0 -0.839701 -2.205127 -0.921450 15 6 0 -0.504430 1.760090 -0.401473 16 1 0 -0.514123 2.154239 -1.440484 17 1 0 -0.466249 2.609243 0.313386 18 8 0 -1.795156 -0.763867 1.485969 19 16 0 -2.114327 -0.397414 0.110577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720176 0.7881880 0.6593963 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 710.7014114056 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.19D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.242228291 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.02088 -19.18032 -19.12460 -10.25794 -10.22380 Alpha occ. eigenvalues -- -10.21463 -10.21143 -10.20265 -10.20200 -10.20046 Alpha occ. eigenvalues -- -10.19991 -8.06244 -6.02818 -6.02518 -6.01915 Alpha occ. eigenvalues -- -1.07653 -1.01090 -0.87211 -0.80230 -0.78196 Alpha occ. eigenvalues -- -0.74122 -0.68494 -0.64344 -0.61581 -0.55858 Alpha occ. eigenvalues -- -0.52992 -0.50475 -0.49223 -0.47135 -0.46369 Alpha occ. eigenvalues -- -0.44933 -0.43298 -0.42668 -0.42002 -0.39341 Alpha occ. eigenvalues -- -0.38294 -0.36546 -0.35591 -0.33734 -0.30663 Alpha occ. eigenvalues -- -0.29346 -0.25981 -0.25128 -0.23699 Alpha virt. eigenvalues -- -0.01813 -0.01519 0.01713 0.06916 0.08285 Alpha virt. eigenvalues -- 0.09149 0.09648 0.11033 0.12433 0.13541 Alpha virt. eigenvalues -- 0.14826 0.15904 0.17230 0.18263 0.21378 Alpha virt. eigenvalues -- 0.23324 0.25399 0.30233 0.31118 0.31692 Alpha virt. eigenvalues -- 0.33024 0.34835 0.37239 0.41562 0.42825 Alpha virt. eigenvalues -- 0.46906 0.49305 0.50130 0.51363 0.51913 Alpha virt. eigenvalues -- 0.55097 0.55619 0.56945 0.57869 0.59619 Alpha virt. eigenvalues -- 0.60461 0.60939 0.61655 0.63111 0.65486 Alpha virt. eigenvalues -- 0.67022 0.69814 0.71347 0.72529 0.76792 Alpha virt. eigenvalues -- 0.76931 0.80513 0.80961 0.81734 0.83108 Alpha virt. eigenvalues -- 0.83636 0.84725 0.86141 0.87711 0.88043 Alpha virt. eigenvalues -- 0.90437 0.91992 0.93484 0.95129 0.96382 Alpha virt. eigenvalues -- 1.01040 1.01979 1.03461 1.06173 1.09420 Alpha virt. eigenvalues -- 1.10406 1.11399 1.16013 1.16839 1.18120 Alpha virt. eigenvalues -- 1.19831 1.23631 1.25042 1.27066 1.31479 Alpha virt. eigenvalues -- 1.38156 1.39712 1.42643 1.43864 1.44918 Alpha virt. eigenvalues -- 1.46595 1.49160 1.53074 1.60397 1.68659 Alpha virt. eigenvalues -- 1.73580 1.76240 1.77828 1.78642 1.81354 Alpha virt. eigenvalues -- 1.82902 1.85745 1.88205 1.88655 1.89625 Alpha virt. eigenvalues -- 1.91299 1.92277 1.94120 1.99230 2.03427 Alpha virt. eigenvalues -- 2.06042 2.07368 2.09412 2.09792 2.14611 Alpha virt. eigenvalues -- 2.15579 2.20329 2.21713 2.24265 2.26831 Alpha virt. eigenvalues -- 2.27276 2.28999 2.30517 2.33223 2.33688 Alpha virt. eigenvalues -- 2.39386 2.46590 2.54867 2.60353 2.63670 Alpha virt. eigenvalues -- 2.65666 2.72169 2.72552 2.76536 2.79315 Alpha virt. eigenvalues -- 2.82075 2.86223 2.94423 3.10268 3.39502 Alpha virt. eigenvalues -- 3.76804 3.96294 4.06186 4.09044 4.10885 Alpha virt. eigenvalues -- 4.17970 4.24536 4.26613 4.37916 4.42411 Alpha virt. eigenvalues -- 4.72337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953706 0.537526 -0.013689 -0.058929 -0.027744 0.526372 2 C 0.537526 4.783110 0.536815 -0.025564 -0.038184 -0.022749 3 C -0.013689 0.536815 4.826903 0.480923 -0.019826 -0.042455 4 C -0.058929 -0.025564 0.480923 5.012115 0.521072 -0.026368 5 C -0.027744 -0.038184 -0.019826 0.521072 4.860792 0.544662 6 C 0.526372 -0.022749 -0.042455 -0.026368 0.544662 4.861674 7 H 0.352536 -0.039127 0.005108 0.000697 0.004313 -0.042588 8 H 0.000666 0.004422 -0.047639 0.357348 -0.041326 0.004493 9 H 0.004327 0.000969 0.003531 -0.038799 0.357649 -0.040965 10 H -0.038495 0.003794 0.001104 0.004238 -0.041190 0.355790 11 O -0.000075 -0.026973 -0.005425 0.002930 -0.000075 0.000011 12 C -0.066391 0.246168 -0.063692 0.012860 -0.000105 0.008112 13 H -0.000981 -0.026899 -0.004964 -0.000213 0.000040 -0.000169 14 H -0.004346 -0.032286 0.003932 -0.000056 -0.000002 0.000161 15 C 0.008217 -0.050326 0.330922 -0.058239 0.005648 0.000084 16 H -0.000051 -0.004017 -0.037382 -0.000451 -0.000301 0.000027 17 H -0.000205 0.002139 -0.033894 -0.000808 0.000221 0.000034 18 O 0.000348 0.006554 -0.002897 -0.000476 0.000011 -0.000011 19 S 0.001763 0.002928 -0.009746 -0.000807 0.000033 -0.000391 7 8 9 10 11 12 1 C 0.352536 0.000666 0.004327 -0.038495 -0.000075 -0.066391 2 C -0.039127 0.004422 0.000969 0.003794 -0.026973 0.246168 3 C 0.005108 -0.047639 0.003531 0.001104 -0.005425 -0.063692 4 C 0.000697 0.357348 -0.038799 0.004238 0.002930 0.012860 5 C 0.004313 -0.041326 0.357649 -0.041190 -0.000075 -0.000105 6 C -0.042588 0.004493 -0.040965 0.355790 0.000011 0.008112 7 H 0.594481 0.000018 -0.000182 -0.005060 -0.000001 -0.010255 8 H 0.000018 0.595211 -0.005141 -0.000185 0.000053 -0.000160 9 H -0.000182 -0.005141 0.587673 -0.005225 0.000000 0.000009 10 H -0.005060 -0.000185 -0.005225 0.589759 0.000000 -0.000224 11 O -0.000001 0.000053 0.000000 0.000000 8.520360 0.020379 12 C -0.010255 -0.000160 0.000009 -0.000224 0.020379 5.852585 13 H 0.000106 0.000000 0.000000 0.000002 -0.000573 0.316729 14 H 0.006464 0.000003 0.000000 -0.000011 0.001957 0.355955 15 C -0.000156 -0.007191 -0.000165 0.000010 0.166823 -0.036905 16 H 0.000003 0.000440 0.000004 0.000000 -0.043248 -0.000366 17 H 0.000002 0.005570 -0.000009 0.000000 -0.034696 0.000971 18 O -0.000016 -0.000003 0.000000 0.000000 -0.032436 -0.051033 19 S 0.000272 0.000020 0.000000 0.000003 -0.004260 0.009578 13 14 15 16 17 18 1 C -0.000981 -0.004346 0.008217 -0.000051 -0.000205 0.000348 2 C -0.026899 -0.032286 -0.050326 -0.004017 0.002139 0.006554 3 C -0.004964 0.003932 0.330922 -0.037382 -0.033894 -0.002897 4 C -0.000213 -0.000056 -0.058239 -0.000451 -0.000808 -0.000476 5 C 0.000040 -0.000002 0.005648 -0.000301 0.000221 0.000011 6 C -0.000169 0.000161 0.000084 0.000027 0.000034 -0.000011 7 H 0.000106 0.006464 -0.000156 0.000003 0.000002 -0.000016 8 H 0.000000 0.000003 -0.007191 0.000440 0.005570 -0.000003 9 H 0.000000 0.000000 -0.000165 0.000004 -0.000009 0.000000 10 H 0.000002 -0.000011 0.000010 0.000000 0.000000 0.000000 11 O -0.000573 0.001957 0.166823 -0.043248 -0.034696 -0.032436 12 C 0.316729 0.355955 -0.036905 -0.000366 0.000971 -0.051033 13 H 0.557614 -0.028073 0.001791 0.001539 -0.000072 0.001816 14 H -0.028073 0.523618 0.000011 -0.000050 0.000020 0.000238 15 C 0.001791 0.000011 4.983219 0.367043 0.367477 0.001646 16 H 0.001539 -0.000050 0.367043 0.592640 -0.041454 -0.000110 17 H -0.000072 0.000020 0.367477 -0.041454 0.564924 0.000062 18 O 0.001816 0.000238 0.001646 -0.000110 0.000062 8.283777 19 S -0.007095 -0.022483 0.004638 -0.000039 -0.001380 0.341602 19 1 C 0.001763 2 C 0.002928 3 C -0.009746 4 C -0.000807 5 C 0.000033 6 C -0.000391 7 H 0.000272 8 H 0.000020 9 H 0.000000 10 H 0.000003 11 O -0.004260 12 C 0.009578 13 H -0.007095 14 H -0.022483 15 C 0.004638 16 H -0.000039 17 H -0.001380 18 O 0.341602 19 S 14.779440 Mulliken charges: 1 1 C -0.174555 2 C 0.141700 3 C 0.092371 4 C -0.181473 5 C -0.125689 6 C -0.125723 7 H 0.133385 8 H 0.133401 9 H 0.136325 10 H 0.135692 11 O -0.564752 12 C -0.594215 13 H 0.189402 14 H 0.194949 15 C -0.084546 16 H 0.165774 17 H 0.171099 18 O -0.549072 19 S 0.905925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041170 2 C 0.141700 3 C 0.092371 4 C -0.048072 5 C 0.010636 6 C 0.009969 11 O -0.564752 12 C -0.209863 15 C 0.252327 18 O -0.549072 19 S 0.905925 Electronic spatial extent (au): = 1777.4561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5893 Y= 0.1775 Z= -2.9224 Tot= 3.9086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4423 YY= -62.7181 ZZ= -74.0431 XY= 1.0266 XZ= 6.1525 YZ= 3.8346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3744 YY= 6.3497 ZZ= -4.9752 XY= 1.0266 XZ= 6.1525 YZ= 3.8346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1473 YYY= 1.0628 ZZZ= -6.1811 XYY= 1.3174 XXY= -5.2974 XXZ= 4.2847 XZZ= -5.6359 YZZ= 4.9083 YYZ= -1.6303 XYZ= -3.0725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1446.0510 YYYY= -539.1734 ZZZZ= -240.3394 XXXY= -0.7938 XXXZ= 26.9134 YYYX= 1.2377 YYYZ= 6.3130 ZZZX= 7.1633 ZZZY= -1.4495 XXYY= -338.3675 XXZZ= -311.5505 YYZZ= -138.0870 XXYZ= 12.3098 YYXZ= 4.1717 ZZXY= -4.3111 N-N= 7.107014114056D+02 E-N=-3.438163502701D+03 KE= 8.526509518180D+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 -0.001132627 0.005304463 -0.004470026 2 6 -0.014368200 -0.002311449 -0.000784668 3 6 -0.008760060 -0.001113275 -0.003913694 4 6 -0.000219924 -0.004087079 0.001197931 5 6 0.000299220 -0.000720001 0.001186604 6 6 -0.001221305 0.000451679 0.000134007 7 1 0.000994417 0.001132616 -0.000464035 8 1 0.001197693 -0.001215663 0.000603888 9 1 0.001289441 -0.000162018 0.000462611 10 1 0.001342796 0.001070110 0.000047781 11 8 0.005854144 -0.006350843 0.004737073 12 6 -0.004802317 0.001739400 0.013957705 13 1 0.004403983 0.000394382 -0.005903896 14 1 0.001844540 0.005667068 -0.005994681 15 6 0.001505206 0.011972015 -0.001859682 16 1 -0.002832051 -0.001921524 -0.007560999 17 1 -0.006427940 -0.003759262 0.009980685 18 8 -0.012760825 -0.014000480 -0.027717453 19 16 0.033793807 0.007909861 0.026360847 ------------------------------------------------------------------- Cartesian Forces: Max 0.033793807 RMS 0.008615607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032894437 RMS 0.005190953 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05772 0.06618 0.07164 Eigenvalues --- 0.08011 0.09314 0.10237 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21045 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32463 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41479 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92149 RFO step: Lambda=-9.77462319D-03 EMin= 1.07686891D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03119092 RMS(Int)= 0.00136683 Iteration 2 RMS(Cart)= 0.00127069 RMS(Int)= 0.00074530 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00074530 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65426 -0.00358 0.00000 -0.00828 -0.00828 2.64598 R2 2.63637 -0.00182 0.00000 -0.00334 -0.00332 2.63305 R3 2.05681 -0.00107 0.00000 -0.00299 -0.00299 2.05383 R4 2.66053 -0.00542 0.00000 -0.01556 -0.01575 2.64478 R5 2.80698 0.01284 0.00000 0.03599 0.03617 2.84314 R6 2.65177 -0.00310 0.00000 -0.00721 -0.00724 2.64452 R7 2.83602 0.00366 0.00000 0.00804 0.00772 2.84375 R8 2.63701 -0.00232 0.00000 -0.00445 -0.00444 2.63257 R9 2.05895 -0.00151 0.00000 -0.00422 -0.00422 2.05473 R10 2.64504 -0.00373 0.00000 -0.00705 -0.00701 2.63803 R11 2.05675 -0.00136 0.00000 -0.00379 -0.00379 2.05295 R12 2.05809 -0.00171 0.00000 -0.00477 -0.00477 2.05332 R13 2.71073 0.01561 0.00000 0.03956 0.03936 2.75009 R14 3.15957 0.00291 0.00000 0.01113 0.01122 3.17079 R15 2.09005 -0.00421 0.00000 -0.01239 -0.01239 2.07766 R16 2.08620 -0.00656 0.00000 -0.01917 -0.01917 2.06703 R17 3.46964 0.00785 0.00000 0.03168 0.03199 3.50163 R18 2.10006 -0.00727 0.00000 -0.02173 -0.02173 2.07833 R19 2.09882 -0.00983 0.00000 -0.02934 -0.02934 2.06948 R20 2.75658 0.03289 0.00000 0.03532 0.03532 2.79190 A1 2.09886 0.00256 0.00000 0.00926 0.00919 2.10806 A2 2.09225 -0.00242 0.00000 -0.01134 -0.01132 2.08093 A3 2.09205 -0.00014 0.00000 0.00213 0.00215 2.09419 A4 2.08913 -0.00172 0.00000 -0.00677 -0.00687 2.08227 A5 2.10604 0.00425 0.00000 0.02316 0.02321 2.12925 A6 2.08764 -0.00253 0.00000 -0.01674 -0.01678 2.07086 A7 2.08666 0.00041 0.00000 0.00283 0.00295 2.08961 A8 2.12351 -0.00417 0.00000 -0.02532 -0.02586 2.09765 A9 2.07294 0.00375 0.00000 0.02233 0.02264 2.09558 A10 2.10205 0.00135 0.00000 0.00391 0.00380 2.10585 A11 2.09301 -0.00165 0.00000 -0.00769 -0.00764 2.08537 A12 2.08811 0.00030 0.00000 0.00380 0.00385 2.09196 A13 2.09348 -0.00116 0.00000 -0.00412 -0.00416 2.08932 A14 2.09480 0.00039 0.00000 0.00089 0.00090 2.09570 A15 2.09488 0.00078 0.00000 0.00318 0.00318 2.09806 A16 2.09615 -0.00144 0.00000 -0.00525 -0.00527 2.09088 A17 2.09346 0.00060 0.00000 0.00189 0.00189 2.09535 A18 2.09356 0.00084 0.00000 0.00333 0.00333 2.09689 A19 2.15751 0.00564 0.00000 0.02538 0.02581 2.18332 A20 1.94422 0.00103 0.00000 0.03583 0.03621 1.98043 A21 1.96587 -0.00261 0.00000 -0.01320 -0.01276 1.95311 A22 1.88777 0.01138 0.00000 0.04378 0.04381 1.93158 A23 1.85649 0.00349 0.00000 0.02256 0.02128 1.87777 A24 1.89345 -0.00592 0.00000 -0.03985 -0.04075 1.85270 A25 1.91493 -0.00803 0.00000 -0.05303 -0.05341 1.86152 A26 2.02346 0.00317 0.00000 0.01328 0.01317 2.03664 A27 1.93485 -0.00189 0.00000 -0.01631 -0.01712 1.91773 A28 1.95565 -0.00536 0.00000 -0.03465 -0.03516 1.92049 A29 1.81843 0.00083 0.00000 0.02049 0.02046 1.83890 A30 1.81399 0.00528 0.00000 0.05293 0.05318 1.86718 A31 1.90806 -0.00144 0.00000 -0.03146 -0.03290 1.87516 A32 1.69967 -0.01151 0.00000 -0.06609 -0.06656 1.63311 A33 1.97140 -0.00035 0.00000 -0.03666 -0.04091 1.93049 A34 1.86915 -0.00519 0.00000 -0.04865 -0.05150 1.81765 D1 -0.00546 -0.00013 0.00000 -0.02229 -0.02217 -0.02762 D2 -3.11754 0.00015 0.00000 -0.00808 -0.00775 -3.12529 D3 3.12889 -0.00016 0.00000 -0.01321 -0.01323 3.11566 D4 0.01681 0.00013 0.00000 0.00101 0.00119 0.01800 D5 0.00557 0.00036 0.00000 0.01511 0.01512 0.02069 D6 3.14070 0.00009 0.00000 0.00888 0.00886 -3.13363 D7 -3.12878 0.00040 0.00000 0.00608 0.00617 -3.12261 D8 0.00635 0.00012 0.00000 -0.00015 -0.00009 0.00626 D9 -0.00124 -0.00028 0.00000 0.01246 0.01224 0.01100 D10 3.12780 -0.00130 0.00000 -0.00317 -0.00333 3.12446 D11 3.11116 -0.00045 0.00000 -0.00092 -0.00101 3.11015 D12 -0.04299 -0.00147 0.00000 -0.01655 -0.01659 -0.05958 D13 -1.87849 -0.00256 0.00000 -0.03767 -0.03743 -1.91592 D14 0.20592 0.00084 0.00000 0.00728 0.00715 0.21307 D15 2.32532 -0.00309 0.00000 -0.03770 -0.03861 2.28671 D16 1.29258 -0.00229 0.00000 -0.02364 -0.02326 1.26932 D17 -2.90619 0.00111 0.00000 0.02131 0.02132 -2.88488 D18 -0.78679 -0.00282 0.00000 -0.02366 -0.02444 -0.81124 D19 0.00789 0.00048 0.00000 0.00449 0.00455 0.01243 D20 -3.12897 -0.00001 0.00000 -0.00099 -0.00104 -3.13001 D21 -3.12152 0.00152 0.00000 0.02001 0.02046 -3.10106 D22 0.02481 0.00104 0.00000 0.01452 0.01487 0.03968 D23 0.54043 -0.00061 0.00000 0.00954 0.00940 0.54982 D24 -1.52761 -0.00246 0.00000 -0.01423 -0.01356 -1.54116 D25 2.61862 0.00456 0.00000 0.06272 0.06212 2.68074 D26 -2.61362 -0.00164 0.00000 -0.00610 -0.00638 -2.62000 D27 1.60153 -0.00350 0.00000 -0.02987 -0.02933 1.57220 D28 -0.53543 0.00353 0.00000 0.04708 0.04635 -0.48908 D29 -0.00783 -0.00025 0.00000 -0.01174 -0.01168 -0.01950 D30 3.14148 -0.00023 0.00000 -0.00376 -0.00379 3.13770 D31 3.12904 0.00023 0.00000 -0.00630 -0.00610 3.12294 D32 -0.00483 0.00025 0.00000 0.00168 0.00179 -0.00305 D33 0.00107 -0.00017 0.00000 0.00196 0.00190 0.00297 D34 -3.13406 0.00011 0.00000 0.00819 0.00817 -3.12589 D35 3.13494 -0.00019 0.00000 -0.00603 -0.00601 3.12893 D36 -0.00019 0.00009 0.00000 0.00020 0.00026 0.00007 D37 -0.05662 -0.00005 0.00000 0.01316 0.01398 -0.04264 D38 2.07438 0.00007 0.00000 0.01555 0.01565 2.09003 D39 -2.21073 0.00087 0.00000 0.00952 0.00957 -2.20117 D40 -0.65235 0.00419 0.00000 -0.01106 -0.01186 -0.66421 D41 1.30477 -0.00765 0.00000 -0.11118 -0.10914 1.19563 D42 1.03467 -0.00154 0.00000 0.02147 0.02292 1.05759 D43 -1.00431 0.00513 0.00000 0.10312 0.10193 -0.90238 D44 -1.07655 -0.00599 0.00000 -0.02416 -0.02196 -1.09850 D45 -3.11553 0.00067 0.00000 0.05749 0.05706 -3.05847 D46 -3.09792 -0.00247 0.00000 0.00011 0.00065 -3.09727 D47 1.14628 0.00420 0.00000 0.08176 0.07967 1.22595 Item Value Threshold Converged? Maximum Force 0.032894 0.000450 NO RMS Force 0.005191 0.000300 NO Maximum Displacement 0.121514 0.001800 NO RMS Displacement 0.031518 0.001200 NO Predicted change in Energy=-5.162354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596687 -1.381605 0.625606 2 6 0 -0.548805 -0.452915 0.621804 3 6 0 -0.739980 0.793125 0.013862 4 6 0 -1.975214 1.098891 -0.568448 5 6 0 -3.022379 0.180664 -0.536356 6 6 0 -2.831267 -1.066018 0.062007 7 1 0 -1.439002 -2.357821 1.076555 8 1 0 -2.115958 2.063933 -1.049221 9 1 0 -3.978521 0.429312 -0.988216 10 1 0 -3.638613 -1.793044 0.078076 11 8 0 1.727599 1.303324 -0.008951 12 6 0 0.801309 -0.771965 1.204040 13 1 0 1.017456 -0.225969 2.133534 14 1 0 0.913134 -1.839573 1.414203 15 6 0 0.365262 1.814391 0.017571 16 1 0 0.302642 2.429872 0.926873 17 1 0 0.258709 2.485681 -0.841098 18 8 0 1.754090 -0.979656 -1.246116 19 16 0 2.149422 -0.320514 0.015624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400191 0.000000 3 C 2.416118 1.399556 0.000000 4 C 2.778832 2.420629 1.399422 0.000000 5 C 2.413180 2.803806 2.426354 1.393098 0.000000 6 C 1.393351 2.428765 2.798609 2.411873 1.395987 7 H 1.086838 2.151258 3.398000 3.865542 3.398893 8 H 3.866060 3.403354 2.153698 1.087317 2.152053 9 H 3.399555 3.890172 3.409497 2.153550 1.086375 10 H 2.153725 3.411524 3.885160 3.398261 2.157034 11 O 4.319999 2.943509 2.519876 3.750421 4.909258 12 C 2.540990 1.504526 2.498320 3.788258 4.307792 13 H 3.231576 2.188608 2.936008 4.244059 4.859417 14 H 2.670360 2.165175 3.409521 4.572530 4.834698 15 C 3.799124 2.518193 1.504845 2.516583 3.801580 16 H 4.269141 3.021339 2.144665 3.032511 4.272673 17 H 4.533168 3.380460 2.143148 2.643471 4.021381 18 O 3.859095 3.011629 3.309181 4.322881 4.966363 19 S 3.940981 2.768649 3.096586 4.400963 5.225265 6 7 8 9 10 6 C 0.000000 7 H 2.153245 0.000000 8 H 3.397513 4.952686 0.000000 9 H 2.157585 4.298901 2.478881 0.000000 10 H 1.086569 2.480770 4.297157 2.488249 0.000000 11 O 5.138296 4.960813 4.053840 5.855140 6.196072 12 C 3.819204 2.747760 4.650801 5.394055 4.692899 13 H 4.450795 3.419968 5.019150 5.927436 5.325374 14 H 4.055535 2.432104 5.520979 5.903198 4.744028 15 C 4.303084 4.667351 2.712337 4.668887 5.389644 16 H 4.773953 5.096835 3.144595 5.098839 5.838404 17 H 4.793549 5.478971 2.420790 4.712156 5.860161 18 O 4.769082 4.182102 4.927420 5.908852 5.612159 19 S 5.036387 4.260632 5.001295 6.254728 5.972738 11 12 13 14 15 11 O 0.000000 12 C 2.576080 0.000000 13 H 2.726405 1.099450 0.000000 14 H 3.544929 1.093828 1.769756 0.000000 15 C 1.455285 2.878729 3.010934 3.949961 0.000000 16 H 2.043374 3.252268 3.003412 4.340316 1.099803 17 H 2.061086 3.884489 4.095995 4.921633 1.095124 18 O 2.596782 2.637080 3.540157 2.919582 3.366370 19 S 1.677912 1.852984 2.403296 2.406651 2.782274 16 17 18 19 16 H 0.000000 17 H 1.769396 0.000000 18 O 4.295749 3.795887 0.000000 19 S 3.435927 3.490487 1.477411 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 1.609868 -1.414125 -0.317218 2 6 0 0.519833 -0.554112 -0.498153 3 6 0 0.659806 0.803654 -0.188901 4 6 0 1.886276 1.285063 0.282692 5 6 0 2.974766 0.428851 0.433736 6 6 0 2.835001 -0.927386 0.133960 7 1 0 1.492609 -2.472519 -0.534631 8 1 0 1.987491 2.338552 0.532041 9 1 0 3.923577 0.813391 0.797188 10 1 0 3.675204 -1.604146 0.263136 11 8 0 -1.828478 1.199661 -0.226198 12 6 0 -0.820761 -1.053361 -0.964155 13 1 0 -1.073308 -0.739849 -1.987249 14 1 0 -0.885057 -2.144682 -0.927512 15 6 0 -0.491940 1.749645 -0.396604 16 1 0 -0.469052 2.147289 -1.421749 17 1 0 -0.406618 2.600568 0.287463 18 8 0 -1.733394 -0.746126 1.490819 19 16 0 -2.174185 -0.404767 0.122638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0008130 0.7752693 0.6540736 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 708.7684432452 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.07D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002908 -0.002878 0.002435 Ang= -0.55 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) = -858.245672767 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001696871 -0.000564490 0.000119553 2 6 0.001383304 -0.002155347 0.000745303 3 6 -0.001251987 0.000533560 -0.001196392 4 6 0.000930554 0.000279138 0.000119898 5 6 0.000153101 -0.000141825 0.000187325 6 6 -0.000083429 -0.000053966 0.000155337 7 1 0.000086145 -0.000377674 0.000031748 8 1 0.000135985 0.000223119 -0.000371744 9 1 0.000063573 0.000238810 -0.000002772 10 1 0.000293542 -0.000105223 0.000220062 11 8 0.003742616 0.007879636 0.001854598 12 6 -0.001032934 -0.003257352 0.008547598 13 1 -0.000352428 0.000723278 -0.001426177 14 1 -0.000622379 -0.000805198 -0.000329735 15 6 0.000908507 -0.000899518 -0.000255259 16 1 0.001452998 -0.000652199 -0.000097009 17 1 0.001549086 -0.000445495 -0.000276440 18 8 0.003239390 -0.007020955 -0.010784526 19 16 -0.012292516 0.006601702 0.002758632 ------------------------------------------------------------------- Cartesian Forces: Max 0.012292516 RMS 0.003158551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011475768 RMS 0.002306026 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.44D-03 DEPred=-5.16D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5748D-01 Trust test= 6.67D-01 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01095 0.01160 0.01510 0.01597 0.01664 Eigenvalues --- 0.02075 0.02085 0.02096 0.02118 0.02120 Eigenvalues --- 0.02133 0.04460 0.05773 0.06593 0.07394 Eigenvalues --- 0.08216 0.09605 0.11798 0.12372 0.12512 Eigenvalues --- 0.15815 0.15986 0.15998 0.16000 0.16056 Eigenvalues --- 0.21273 0.21987 0.22125 0.22723 0.23867 Eigenvalues --- 0.24607 0.26013 0.31062 0.32116 0.32498 Eigenvalues --- 0.32956 0.33217 0.33599 0.34872 0.34908 Eigenvalues --- 0.34997 0.35005 0.37228 0.40180 0.40846 Eigenvalues --- 0.41489 0.44744 0.45202 0.45803 0.46240 Eigenvalues --- 0.84809 RFO step: Lambda=-1.35988623D-03 EMin= 1.09465516D-02 Quartic linear search produced a step of -0.22801. Iteration 1 RMS(Cart)= 0.01248037 RMS(Int)= 0.00024091 Iteration 2 RMS(Cart)= 0.00029090 RMS(Int)= 0.00009877 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64598 -0.00144 0.00189 -0.00546 -0.00357 2.64241 R2 2.63305 -0.00024 0.00076 -0.00176 -0.00100 2.63205 R3 2.05383 0.00036 0.00068 -0.00027 0.00041 2.05424 R4 2.64478 0.00349 0.00359 0.00182 0.00543 2.65020 R5 2.84314 -0.00362 -0.00825 0.00428 -0.00397 2.83918 R6 2.64452 -0.00111 0.00165 -0.00432 -0.00267 2.64186 R7 2.84375 0.00274 -0.00176 0.01166 0.00991 2.85365 R8 2.63257 0.00046 0.00101 -0.00082 0.00018 2.63276 R9 2.05473 0.00034 0.00096 -0.00075 0.00021 2.05494 R10 2.63803 0.00083 0.00160 -0.00129 0.00030 2.63834 R11 2.05295 0.00000 0.00087 -0.00137 -0.00050 2.05245 R12 2.05332 -0.00014 0.00109 -0.00204 -0.00095 2.05237 R13 2.75009 -0.00384 -0.00897 0.00618 -0.00278 2.74731 R14 3.17079 0.00171 -0.00256 0.00508 0.00252 3.17331 R15 2.07766 -0.00092 0.00283 -0.00661 -0.00378 2.07388 R16 2.06703 0.00066 0.00437 -0.00538 -0.00101 2.06603 R17 3.50163 0.00188 -0.00729 0.01840 0.01110 3.51273 R18 2.07833 -0.00053 0.00495 -0.00909 -0.00413 2.07419 R19 2.06948 -0.00021 0.00669 -0.01107 -0.00438 2.06510 R20 2.79190 0.01148 -0.00805 0.02224 0.01418 2.80608 A1 2.10806 -0.00083 -0.00210 0.00037 -0.00173 2.10633 A2 2.08093 0.00043 0.00258 -0.00261 -0.00003 2.08090 A3 2.09419 0.00041 -0.00049 0.00223 0.00174 2.09594 A4 2.08227 0.00121 0.00157 0.00184 0.00337 2.08563 A5 2.12925 -0.00161 -0.00529 0.00293 -0.00239 2.12686 A6 2.07086 0.00040 0.00383 -0.00550 -0.00171 2.06914 A7 2.08961 -0.00092 -0.00067 -0.00261 -0.00328 2.08632 A8 2.09765 0.00170 0.00590 -0.00105 0.00487 2.10252 A9 2.09558 -0.00078 -0.00516 0.00347 -0.00170 2.09388 A10 2.10585 -0.00034 -0.00087 0.00082 -0.00005 2.10580 A11 2.08537 0.00007 0.00174 -0.00301 -0.00127 2.08411 A12 2.09196 0.00027 -0.00088 0.00219 0.00131 2.09328 A13 2.08932 0.00067 0.00095 0.00076 0.00170 2.09102 A14 2.09570 -0.00058 -0.00020 -0.00201 -0.00221 2.09349 A15 2.09806 -0.00009 -0.00073 0.00116 0.00044 2.09850 A16 2.09088 0.00020 0.00120 -0.00168 -0.00049 2.09039 A17 2.09535 -0.00045 -0.00043 -0.00116 -0.00159 2.09376 A18 2.09689 0.00026 -0.00076 0.00278 0.00202 2.09891 A19 2.18332 -0.00646 -0.00588 -0.02097 -0.02701 2.15632 A20 1.98043 0.00155 -0.00826 0.01259 0.00415 1.98458 A21 1.95311 0.00062 0.00291 0.00049 0.00321 1.95632 A22 1.93158 -0.00581 -0.00999 -0.01069 -0.02081 1.91077 A23 1.87777 0.00011 -0.00485 0.02000 0.01540 1.89317 A24 1.85270 0.00099 0.00929 -0.01456 -0.00511 1.84759 A25 1.86152 0.00278 0.01218 -0.00923 0.00306 1.86458 A26 2.03664 0.00085 -0.00300 0.00625 0.00315 2.03979 A27 1.91773 0.00009 0.00390 -0.00145 0.00267 1.92040 A28 1.92049 0.00149 0.00802 -0.00596 0.00220 1.92268 A29 1.83890 -0.00077 -0.00467 -0.00155 -0.00623 1.83266 A30 1.86718 -0.00215 -0.01213 0.00950 -0.00260 1.86458 A31 1.87516 0.00034 0.00750 -0.00757 0.00023 1.87540 A32 1.63311 0.00586 0.01518 -0.00135 0.01353 1.64665 A33 1.93049 0.00317 0.00933 0.02241 0.03186 1.96236 A34 1.81765 0.00718 0.01174 0.02730 0.03912 1.85677 D1 -0.02762 -0.00053 0.00505 -0.01988 -0.01487 -0.04249 D2 -3.12529 -0.00040 0.00177 0.00011 0.00185 -3.12344 D3 3.11566 -0.00026 0.00302 -0.01329 -0.01029 3.10538 D4 0.01800 -0.00013 -0.00027 0.00671 0.00643 0.02443 D5 0.02069 0.00018 -0.00345 0.01414 0.01069 0.03138 D6 -3.13363 0.00022 -0.00202 0.00872 0.00671 -3.12692 D7 -3.12261 -0.00010 -0.00141 0.00748 0.00607 -3.11655 D8 0.00626 -0.00005 0.00002 0.00207 0.00208 0.00834 D9 0.01100 0.00055 -0.00279 0.01042 0.00767 0.01867 D10 3.12446 0.00057 0.00076 0.00254 0.00334 3.12781 D11 3.11015 0.00037 0.00023 -0.00870 -0.00852 3.10162 D12 -0.05958 0.00039 0.00378 -0.01658 -0.01285 -0.07242 D13 -1.91592 -0.00080 0.00853 -0.03682 -0.02836 -1.94427 D14 0.21307 0.00097 -0.00163 -0.00065 -0.00221 0.21085 D15 2.28671 0.00100 0.00880 -0.01908 -0.01005 2.27665 D16 1.26932 -0.00070 0.00530 -0.01713 -0.01191 1.25741 D17 -2.88488 0.00107 -0.00486 0.01904 0.01423 -2.87064 D18 -0.81124 0.00110 0.00557 0.00061 0.00639 -0.80485 D19 0.01243 -0.00022 -0.00104 0.00462 0.00359 0.01603 D20 -3.13001 0.00000 0.00024 0.00292 0.00318 -3.12683 D21 -3.10106 -0.00028 -0.00466 0.01256 0.00779 -3.09327 D22 0.03968 -0.00006 -0.00339 0.01086 0.00738 0.04706 D23 0.54982 0.00092 -0.00214 0.01341 0.01120 0.56102 D24 -1.54116 0.00126 0.00309 0.01220 0.01512 -1.52605 D25 2.68074 -0.00011 -0.01416 0.02595 0.01187 2.69261 D26 -2.62000 0.00094 0.00145 0.00541 0.00683 -2.61317 D27 1.57220 0.00128 0.00669 0.00420 0.01075 1.58295 D28 -0.48908 -0.00009 -0.01057 0.01795 0.00750 -0.48158 D29 -0.01950 -0.00013 0.00266 -0.01044 -0.00780 -0.02730 D30 3.13770 0.00002 0.00086 -0.00439 -0.00353 3.13416 D31 3.12294 -0.00035 0.00139 -0.00873 -0.00738 3.11555 D32 -0.00305 -0.00020 -0.00041 -0.00268 -0.00312 -0.00616 D33 0.00297 0.00015 -0.00043 0.00108 0.00065 0.00362 D34 -3.12589 0.00011 -0.00186 0.00653 0.00467 -3.12122 D35 3.12893 -0.00001 0.00137 -0.00501 -0.00365 3.12528 D36 0.00007 -0.00005 -0.00006 0.00044 0.00037 0.00044 D37 -0.04264 0.00161 -0.00319 0.02053 0.01714 -0.02550 D38 2.09003 0.00168 -0.00357 0.02147 0.01781 2.10784 D39 -2.20117 0.00077 -0.00218 0.01634 0.01412 -2.18704 D40 -0.66421 -0.00406 0.00270 -0.03440 -0.03175 -0.69596 D41 1.19563 0.00668 0.02488 -0.00143 0.02340 1.21903 D42 1.05759 0.00359 -0.00523 0.03060 0.02544 1.08303 D43 -0.90238 -0.00269 -0.02324 0.00291 -0.02024 -0.92262 D44 -1.09850 0.00453 0.00501 0.03095 0.03572 -1.06278 D45 -3.05847 -0.00175 -0.01301 0.00327 -0.00996 -3.06843 D46 -3.09727 0.00268 -0.00015 0.01909 0.01915 -3.07812 D47 1.22595 -0.00360 -0.01817 -0.00860 -0.02653 1.19942 Item Value Threshold Converged? Maximum Force 0.011476 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.065734 0.001800 NO RMS Displacement 0.012464 0.001200 NO Predicted change in Energy=-1.018933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598837 -1.384444 0.630524 2 6 0 -0.555117 -0.453913 0.634241 3 6 0 -0.738542 0.791970 0.017042 4 6 0 -1.969283 1.094187 -0.573193 5 6 0 -3.018435 0.178237 -0.536958 6 6 0 -2.831799 -1.067294 0.065574 7 1 0 -1.440576 -2.361349 1.080301 8 1 0 -2.104782 2.055409 -1.063284 9 1 0 -3.971986 0.427699 -0.993186 10 1 0 -3.638699 -1.794072 0.081262 11 8 0 1.731661 1.317533 -0.002387 12 6 0 0.792324 -0.775865 1.215648 13 1 0 1.021623 -0.218800 2.132979 14 1 0 0.907037 -1.843562 1.420969 15 6 0 0.367654 1.819907 0.023554 16 1 0 0.307302 2.431395 0.933060 17 1 0 0.261844 2.492518 -0.831213 18 8 0 1.762851 -0.983007 -1.280901 19 16 0 2.118956 -0.316438 -0.002680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398303 0.000000 3 C 2.419348 1.402428 0.000000 4 C 2.780248 2.419582 1.398011 0.000000 5 C 2.412519 2.799867 2.425179 1.393196 0.000000 6 C 1.392820 2.425468 2.800168 2.413288 1.396147 7 H 1.087055 2.149725 3.400999 3.867080 3.399216 8 H 3.867500 3.402903 2.151742 1.087427 2.153034 9 H 3.398843 3.885968 3.407112 2.152073 1.086110 10 H 2.151865 3.407387 3.886212 3.399603 2.157992 11 O 4.335144 2.961870 2.525569 3.751358 4.913977 12 C 2.535822 1.502427 2.497662 3.784643 4.301607 13 H 3.237732 2.188060 2.932069 4.241795 4.858835 14 H 2.667395 2.165170 3.409541 4.569494 4.830164 15 C 3.808329 2.528776 1.510089 2.518740 3.804583 16 H 4.276157 3.026229 2.149556 3.039697 4.277639 17 H 4.541986 3.390639 2.147597 2.645719 4.025258 18 O 3.887884 3.052980 3.330491 4.329482 4.976207 19 S 3.919639 2.752315 3.065005 4.362230 5.188732 6 7 8 9 10 6 C 0.000000 7 H 2.154008 0.000000 8 H 3.399140 4.954178 0.000000 9 H 2.157778 4.299555 2.478064 0.000000 10 H 1.086066 2.480247 4.298999 2.490339 0.000000 11 O 5.149484 4.976894 4.048241 5.857053 6.207242 12 C 3.813381 2.741883 4.647889 5.387594 4.685888 13 H 4.454545 3.429442 5.016227 5.926804 5.330068 14 H 4.051985 2.428054 5.517658 5.898444 4.739301 15 C 4.309779 4.676464 2.711018 4.669526 5.395836 16 H 4.779886 5.103641 3.153554 5.102697 5.843890 17 H 4.800740 5.487453 2.417817 4.713281 5.867000 18 O 4.788623 4.211537 4.923202 5.912802 5.629392 19 S 5.007836 4.245560 4.958882 6.215659 5.944833 11 12 13 14 15 11 O 0.000000 12 C 2.597745 0.000000 13 H 2.724750 1.097449 0.000000 14 H 3.563491 1.093295 1.777622 0.000000 15 C 1.453811 2.887814 3.005608 3.957867 0.000000 16 H 2.035816 3.256012 2.995596 4.344306 1.097616 17 H 2.056187 3.892733 4.088391 4.928507 1.092806 18 O 2.632120 2.686557 3.576033 2.961938 3.391829 19 S 1.679244 1.858857 2.403063 2.414049 2.762557 16 17 18 19 16 H 0.000000 17 H 1.765916 0.000000 18 O 4.321850 3.812416 0.000000 19 S 3.421738 3.467790 1.484915 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 1.617231 -1.409226 -0.322519 2 6 0 0.526749 -0.554883 -0.512779 3 6 0 0.649886 0.804360 -0.190137 4 6 0 1.867556 1.289835 0.295693 5 6 0 2.962420 0.441089 0.443672 6 6 0 2.836164 -0.914714 0.135311 7 1 0 1.506508 -2.468137 -0.541919 8 1 0 1.956650 2.341311 0.558292 9 1 0 3.905044 0.831896 0.815646 10 1 0 3.679464 -1.586517 0.265938 11 8 0 -1.844004 1.199761 -0.241802 12 6 0 -0.806378 -1.063319 -0.983475 13 1 0 -1.070805 -0.735672 -1.996944 14 1 0 -0.867151 -2.154253 -0.945235 15 6 0 -0.508049 1.749887 -0.403525 16 1 0 -0.485981 2.146424 -1.426770 17 1 0 -0.431038 2.599805 0.279069 18 8 0 -1.746870 -0.758281 1.514528 19 16 0 -2.146198 -0.410304 0.127292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9778823 0.7770974 0.6569181 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 708.2351910362 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000249 0.000726 -0.002612 Ang= -0.31 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) = -858.246682804 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000733562 -0.000443596 0.000630412 2 6 0.001275181 -0.000711746 0.000664646 3 6 0.000604897 0.000766427 0.000193683 4 6 0.000656891 0.000731872 -0.000032159 5 6 -0.000175411 -0.000487149 -0.000105042 6 6 -0.000298532 0.000205732 -0.000529540 7 1 -0.000072810 -0.000167255 0.000120054 8 1 -0.000136791 0.000139805 -0.000235680 9 1 -0.000171659 0.000143631 -0.000018417 10 1 -0.000154388 -0.000134940 0.000054051 11 8 -0.000708303 0.001809385 0.000742533 12 6 -0.002579295 -0.001015637 0.000420244 13 1 0.000450621 0.000648448 -0.000783476 14 1 -0.000088030 -0.000576597 0.000097478 15 6 -0.001088454 -0.001294781 -0.000344560 16 1 0.000577781 -0.000007259 0.000957273 17 1 0.000371154 0.000389752 -0.001441717 18 8 -0.001490767 -0.000747622 -0.001619435 19 16 0.002294356 0.000751528 0.001229654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579295 RMS 0.000834683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002087086 RMS 0.000481216 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-03 DEPred=-1.02D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5451D-01 Trust test= 9.91D-01 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01076 0.01146 0.01496 0.01571 0.01676 Eigenvalues --- 0.02083 0.02088 0.02106 0.02119 0.02120 Eigenvalues --- 0.02133 0.04491 0.05822 0.06358 0.07495 Eigenvalues --- 0.08382 0.09419 0.12163 0.12472 0.12553 Eigenvalues --- 0.15981 0.15995 0.15999 0.16007 0.17310 Eigenvalues --- 0.20618 0.21995 0.22170 0.22663 0.23959 Eigenvalues --- 0.24610 0.26149 0.31487 0.32422 0.32605 Eigenvalues --- 0.32955 0.33215 0.33619 0.34873 0.34922 Eigenvalues --- 0.34998 0.35011 0.37184 0.40149 0.40530 Eigenvalues --- 0.41472 0.44322 0.45275 0.45799 0.46367 Eigenvalues --- 0.81055 RFO step: Lambda=-1.83006345D-04 EMin= 1.07633794D-02 Quartic linear search produced a step of 0.01568. Iteration 1 RMS(Cart)= 0.01346687 RMS(Int)= 0.00012806 Iteration 2 RMS(Cart)= 0.00013972 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64241 0.00008 -0.00006 -0.00034 -0.00039 2.64202 R2 2.63205 0.00075 -0.00002 0.00151 0.00150 2.63355 R3 2.05424 0.00019 0.00001 0.00055 0.00055 2.05479 R4 2.65020 0.00100 0.00009 0.00283 0.00292 2.65312 R5 2.83918 -0.00153 -0.00006 -0.00450 -0.00456 2.83462 R6 2.64186 -0.00001 -0.00004 -0.00045 -0.00050 2.64136 R7 2.85365 -0.00065 0.00016 -0.00043 -0.00028 2.85338 R8 2.63276 0.00061 0.00000 0.00130 0.00130 2.63406 R9 2.05494 0.00025 0.00000 0.00068 0.00068 2.05562 R10 2.63834 0.00026 0.00000 0.00056 0.00056 2.63890 R11 2.05245 0.00019 -0.00001 0.00044 0.00044 2.05289 R12 2.05237 0.00021 -0.00001 0.00042 0.00041 2.05278 R13 2.74731 -0.00087 -0.00004 -0.00195 -0.00200 2.74530 R14 3.17331 0.00101 0.00004 0.00266 0.00269 3.17600 R15 2.07388 -0.00023 -0.00006 -0.00131 -0.00137 2.07251 R16 2.06603 0.00057 -0.00002 0.00135 0.00133 2.06736 R17 3.51273 0.00089 0.00017 0.00541 0.00560 3.51833 R18 2.07419 0.00076 -0.00006 0.00160 0.00153 2.07573 R19 2.06510 0.00133 -0.00007 0.00324 0.00318 2.06828 R20 2.80608 0.00209 0.00022 0.00437 0.00459 2.81067 A1 2.10633 -0.00033 -0.00003 -0.00163 -0.00166 2.10467 A2 2.08090 0.00025 0.00000 0.00117 0.00117 2.08207 A3 2.09594 0.00008 0.00003 0.00048 0.00050 2.09644 A4 2.08563 0.00018 0.00005 0.00130 0.00135 2.08698 A5 2.12686 -0.00024 -0.00004 -0.00029 -0.00032 2.12654 A6 2.06914 0.00005 -0.00003 -0.00145 -0.00151 2.06763 A7 2.08632 0.00007 -0.00005 0.00006 0.00001 2.08633 A8 2.10252 0.00047 0.00008 0.00161 0.00167 2.10419 A9 2.09388 -0.00054 -0.00003 -0.00159 -0.00161 2.09228 A10 2.10580 -0.00022 0.00000 -0.00110 -0.00111 2.10469 A11 2.08411 0.00026 -0.00002 0.00129 0.00127 2.08538 A12 2.09328 -0.00004 0.00002 -0.00018 -0.00016 2.09311 A13 2.09102 0.00016 0.00003 0.00093 0.00096 2.09198 A14 2.09349 -0.00015 -0.00003 -0.00107 -0.00110 2.09239 A15 2.09850 -0.00001 0.00001 0.00019 0.00019 2.09870 A16 2.09039 0.00014 -0.00001 0.00062 0.00061 2.09100 A17 2.09376 -0.00009 -0.00002 -0.00064 -0.00067 2.09309 A18 2.09891 -0.00005 0.00003 0.00005 0.00008 2.09899 A19 2.15632 -0.00069 -0.00042 -0.00813 -0.00865 2.14766 A20 1.98458 0.00042 0.00007 0.00142 0.00141 1.98600 A21 1.95632 -0.00006 0.00005 0.00328 0.00333 1.95965 A22 1.91077 -0.00043 -0.00033 -0.00722 -0.00761 1.90317 A23 1.89317 0.00026 0.00024 0.00753 0.00776 1.90093 A24 1.84759 -0.00071 -0.00008 -0.00966 -0.00976 1.83784 A25 1.86458 0.00050 0.00005 0.00413 0.00421 1.86879 A26 2.03979 0.00018 0.00005 -0.00074 -0.00075 2.03903 A27 1.92040 0.00019 0.00004 0.00157 0.00163 1.92203 A28 1.92268 0.00020 0.00003 0.00259 0.00262 1.92530 A29 1.83266 -0.00047 -0.00010 -0.00578 -0.00588 1.82679 A30 1.86458 -0.00054 -0.00004 -0.00363 -0.00363 1.86095 A31 1.87540 0.00044 0.00000 0.00627 0.00625 1.88165 A32 1.64665 0.00059 0.00021 -0.00228 -0.00218 1.64447 A33 1.96236 -0.00035 0.00050 -0.00327 -0.00277 1.95958 A34 1.85677 -0.00115 0.00061 -0.00483 -0.00422 1.85254 D1 -0.04249 0.00012 -0.00023 0.00533 0.00510 -0.03740 D2 -3.12344 0.00020 0.00003 0.01397 0.01402 -3.10942 D3 3.10538 0.00004 -0.00016 0.00085 0.00069 3.10606 D4 0.02443 0.00012 0.00010 0.00949 0.00961 0.03404 D5 0.03138 -0.00009 0.00017 -0.00258 -0.00241 0.02897 D6 -3.12692 -0.00003 0.00011 -0.00109 -0.00098 -3.12790 D7 -3.11655 -0.00001 0.00010 0.00194 0.00204 -3.11450 D8 0.00834 0.00005 0.00003 0.00343 0.00347 0.01181 D9 0.01867 -0.00005 0.00012 -0.00446 -0.00434 0.01433 D10 3.12781 0.00003 0.00005 -0.00175 -0.00169 3.12612 D11 3.10162 -0.00014 -0.00013 -0.01277 -0.01292 3.08870 D12 -0.07242 -0.00006 -0.00020 -0.01006 -0.01027 -0.08269 D13 -1.94427 -0.00055 -0.00044 -0.02241 -0.02287 -1.96714 D14 0.21085 0.00007 -0.00003 -0.00861 -0.00863 0.20223 D15 2.27665 0.00038 -0.00016 -0.00615 -0.00629 2.27036 D16 1.25741 -0.00048 -0.00019 -0.01395 -0.01414 1.24327 D17 -2.87064 0.00015 0.00022 -0.00015 0.00010 -2.87054 D18 -0.80485 0.00045 0.00010 0.00232 0.00243 -0.80241 D19 0.01603 -0.00003 0.00006 0.00093 0.00099 0.01702 D20 -3.12683 0.00007 0.00005 0.00419 0.00425 -3.12258 D21 -3.09327 -0.00013 0.00012 -0.00182 -0.00170 -3.09498 D22 0.04706 -0.00003 0.00012 0.00144 0.00155 0.04861 D23 0.56102 0.00007 0.00018 0.00296 0.00310 0.56412 D24 -1.52605 0.00042 0.00024 0.00990 0.01013 -1.51592 D25 2.69261 -0.00035 0.00019 -0.00035 -0.00020 2.69241 D26 -2.61317 0.00016 0.00011 0.00571 0.00579 -2.60738 D27 1.58295 0.00051 0.00017 0.01265 0.01282 1.59577 D28 -0.48158 -0.00026 0.00012 0.00240 0.00250 -0.47909 D29 -0.02730 0.00006 -0.00012 0.00184 0.00171 -0.02559 D30 3.13416 0.00000 -0.00006 -0.00120 -0.00126 3.13290 D31 3.11555 -0.00004 -0.00012 -0.00144 -0.00156 3.11400 D32 -0.00616 -0.00010 -0.00005 -0.00448 -0.00453 -0.01069 D33 0.00362 0.00000 0.00001 -0.00103 -0.00102 0.00260 D34 -3.12122 -0.00006 0.00007 -0.00252 -0.00245 -3.12366 D35 3.12528 0.00006 -0.00006 0.00200 0.00194 3.12722 D36 0.00044 0.00000 0.00001 0.00051 0.00052 0.00096 D37 -0.02550 0.00014 0.00027 0.01847 0.01870 -0.00680 D38 2.10784 0.00013 0.00028 0.01559 0.01583 2.12367 D39 -2.18704 0.00018 0.00022 0.01852 0.01872 -2.16833 D40 -0.69596 -0.00005 -0.00050 -0.02423 -0.02471 -0.72068 D41 1.21903 -0.00113 0.00037 -0.03138 -0.03101 1.18802 D42 1.08303 -0.00010 0.00040 0.01543 0.01587 1.09890 D43 -0.92262 0.00032 -0.00032 0.02080 0.02051 -0.90211 D44 -1.06278 0.00007 0.00056 0.02367 0.02420 -1.03858 D45 -3.06843 0.00049 -0.00016 0.02904 0.02885 -3.03959 D46 -3.07812 -0.00012 0.00030 0.01773 0.01804 -3.06008 D47 1.19942 0.00030 -0.00042 0.02310 0.02268 1.22210 Item Value Threshold Converged? Maximum Force 0.002087 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.090860 0.001800 NO RMS Displacement 0.013511 0.001200 NO Predicted change in Energy=-9.188820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598880 -1.385032 0.639374 2 6 0 -0.555647 -0.454272 0.643665 3 6 0 -0.736157 0.791801 0.022490 4 6 0 -1.962687 1.091679 -0.577012 5 6 0 -3.011093 0.173670 -0.545093 6 6 0 -2.828277 -1.069666 0.063801 7 1 0 -1.442938 -2.361069 1.092542 8 1 0 -2.095719 2.050346 -1.073541 9 1 0 -3.962160 0.421879 -1.007695 10 1 0 -3.635544 -1.796396 0.077779 11 8 0 1.731879 1.319988 0.008235 12 6 0 0.791363 -0.777994 1.218828 13 1 0 1.033969 -0.209146 2.124565 14 1 0 0.907062 -1.845401 1.428803 15 6 0 0.368504 1.821159 0.031116 16 1 0 0.311087 2.429491 0.943901 17 1 0 0.267716 2.493808 -0.826372 18 8 0 1.714770 -0.966403 -1.297167 19 16 0 2.105949 -0.318329 -0.016866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398094 0.000000 3 C 2.421453 1.403972 0.000000 4 C 2.783173 2.420698 1.397749 0.000000 5 C 2.413889 2.799405 2.424782 1.393885 0.000000 6 C 1.393614 2.424830 2.800666 2.414809 1.396445 7 H 1.087349 2.150500 3.403695 3.870274 3.400862 8 H 3.870756 3.404957 2.152587 1.087787 2.153852 9 H 3.400420 3.885738 3.406643 2.152211 1.086341 10 H 2.152350 3.406947 3.886935 3.401203 2.158488 11 O 4.336983 2.963873 2.523963 3.747593 4.910804 12 C 2.533283 1.500015 2.495756 3.782262 4.298343 13 H 3.243516 2.186328 2.924716 4.239176 4.861702 14 H 2.667373 2.165918 3.410677 4.570032 4.829581 15 C 3.810543 2.531176 1.509943 2.517222 3.803670 16 H 4.276832 3.026129 2.151220 3.045154 4.282839 17 H 4.547306 3.395602 2.150618 2.646288 4.026505 18 O 3.860792 3.030495 3.292389 4.275280 4.919264 19 S 3.910788 2.745701 3.051476 4.342313 5.167707 6 7 8 9 10 6 C 0.000000 7 H 2.155271 0.000000 8 H 3.400686 4.957683 0.000000 9 H 2.158356 4.301427 2.477870 0.000000 10 H 1.086283 2.481153 4.300468 2.491120 0.000000 11 O 5.148646 4.980499 4.044029 5.853271 6.206925 12 C 3.810638 2.741200 4.646472 5.384522 4.683657 13 H 4.461412 3.439609 5.012797 5.930476 5.339761 14 H 4.051883 2.429297 5.518629 5.898000 4.739508 15 C 4.310145 4.679634 2.710201 4.668164 5.396413 16 H 4.782707 5.103740 3.163311 5.108803 5.846724 17 H 4.803742 5.493487 2.417349 4.713557 5.870160 18 O 4.743646 4.198443 4.865246 5.851381 5.586164 19 S 4.991754 4.242426 4.937732 6.192866 5.929450 11 12 13 14 15 11 O 0.000000 12 C 2.598390 0.000000 13 H 2.702625 1.096725 0.000000 14 H 3.566234 1.094000 1.782560 0.000000 15 C 1.452751 2.888782 2.991239 3.960711 0.000000 16 H 2.031038 3.254874 2.979753 4.343388 1.098427 17 H 2.053824 3.893807 4.074449 4.931867 1.094487 18 O 2.632860 2.686709 3.570039 2.975893 3.368571 19 S 1.680666 1.861818 2.397247 2.420586 2.756524 16 17 18 19 16 H 0.000000 17 H 1.771972 0.000000 18 O 4.304046 3.780037 0.000000 19 S 3.419812 3.455794 1.487343 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 1.619258 -1.405001 -0.332274 2 6 0 0.524548 -0.556556 -0.523112 3 6 0 0.638106 0.804750 -0.198936 4 6 0 1.849847 1.296936 0.294156 5 6 0 2.948728 0.453084 0.446757 6 6 0 2.832803 -0.902938 0.133987 7 1 0 1.516028 -2.464619 -0.553364 8 1 0 1.931516 2.348107 0.561833 9 1 0 3.887416 0.849485 0.823411 10 1 0 3.680148 -1.569665 0.266247 11 8 0 -1.855906 1.188545 -0.253655 12 6 0 -0.805934 -1.073016 -0.984772 13 1 0 -1.087258 -0.735060 -1.989485 14 1 0 -0.861991 -2.165002 -0.949272 15 6 0 -0.523596 1.744858 -0.414747 16 1 0 -0.507702 2.135883 -1.441094 17 1 0 -0.455139 2.596649 0.269115 18 8 0 -1.698655 -0.743719 1.527800 19 16 0 -2.135568 -0.420443 0.143318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9716696 0.7820850 0.6620640 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 708.8883965270 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= 4.11D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002313 -0.001826 -0.002561 Ang= 0.45 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.246791314 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230112 -0.000009773 -0.000139542 2 6 0.000542943 -0.000032490 0.000166515 3 6 0.000114825 0.000397747 0.000230019 4 6 0.000288508 0.000189263 0.000038136 5 6 -0.000154951 -0.000392749 0.000112661 6 6 -0.000204796 0.000335683 -0.000212588 7 1 -0.000065950 0.000064028 0.000024499 8 1 -0.000082945 -0.000054140 0.000027933 9 1 -0.000036457 -0.000029426 -0.000035556 10 1 -0.000081402 -0.000004540 -0.000011598 11 8 0.000442937 0.000135844 0.000690488 12 6 -0.000917141 -0.000371142 0.000239904 13 1 0.000222425 0.000065864 0.000098045 14 1 -0.000090150 0.000100565 0.000202297 15 6 -0.000651673 -0.000469282 -0.000547625 16 1 -0.000063040 0.000127064 0.000122959 17 1 -0.000215357 0.000005168 -0.000173838 18 8 -0.000074661 0.000230371 0.000234031 19 16 0.000796774 -0.000288055 -0.001066738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066738 RMS 0.000325464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834371 RMS 0.000164018 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-04 DEPred=-9.19D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 8.4853D-01 2.6646D-01 Trust test= 1.18D+00 RLast= 8.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00871 0.01134 0.01477 0.01554 0.01683 Eigenvalues --- 0.02081 0.02089 0.02108 0.02119 0.02124 Eigenvalues --- 0.02136 0.04497 0.05875 0.06461 0.07533 Eigenvalues --- 0.08445 0.09378 0.11959 0.12455 0.12727 Eigenvalues --- 0.15990 0.15997 0.15998 0.16011 0.17131 Eigenvalues --- 0.19991 0.21996 0.22249 0.22704 0.24058 Eigenvalues --- 0.24610 0.26166 0.31509 0.32420 0.32602 Eigenvalues --- 0.32918 0.33043 0.33472 0.34889 0.34916 Eigenvalues --- 0.34999 0.35026 0.37066 0.40120 0.41199 Eigenvalues --- 0.41655 0.44682 0.45773 0.45799 0.46241 Eigenvalues --- 0.84559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.17599798D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22378 -0.22378 Iteration 1 RMS(Cart)= 0.00510496 RMS(Int)= 0.00003245 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00001515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64202 0.00007 -0.00009 0.00002 -0.00007 2.64195 R2 2.63355 0.00027 0.00034 0.00052 0.00085 2.63440 R3 2.05479 -0.00006 0.00012 -0.00023 -0.00011 2.05469 R4 2.65312 0.00001 0.00065 0.00020 0.00085 2.65398 R5 2.83462 -0.00019 -0.00102 -0.00049 -0.00150 2.83311 R6 2.64136 0.00001 -0.00011 -0.00008 -0.00019 2.64117 R7 2.85338 -0.00058 -0.00006 -0.00141 -0.00147 2.85191 R8 2.63406 0.00018 0.00029 0.00037 0.00066 2.63472 R9 2.05562 -0.00005 0.00015 -0.00023 -0.00008 2.05554 R10 2.63890 -0.00039 0.00013 -0.00114 -0.00101 2.63789 R11 2.05289 0.00004 0.00010 0.00007 0.00017 2.05305 R12 2.05278 0.00006 0.00009 0.00012 0.00021 2.05299 R13 2.74530 0.00059 -0.00045 0.00199 0.00153 2.74683 R14 3.17600 0.00030 0.00060 0.00081 0.00140 3.17740 R15 2.07251 0.00016 -0.00031 0.00046 0.00016 2.07267 R16 2.06736 -0.00007 0.00030 -0.00048 -0.00018 2.06718 R17 3.51833 0.00083 0.00125 0.00443 0.00569 3.52402 R18 2.07573 0.00018 0.00034 0.00025 0.00059 2.07632 R19 2.06828 0.00016 0.00071 0.00002 0.00073 2.06901 R20 2.81067 -0.00028 0.00103 0.00019 0.00122 2.81189 A1 2.10467 0.00014 -0.00037 0.00088 0.00051 2.10518 A2 2.08207 -0.00003 0.00026 -0.00023 0.00003 2.08211 A3 2.09644 -0.00011 0.00011 -0.00066 -0.00055 2.09589 A4 2.08698 -0.00024 0.00030 -0.00111 -0.00081 2.08617 A5 2.12654 0.00003 -0.00007 -0.00001 -0.00008 2.12646 A6 2.06763 0.00021 -0.00034 0.00098 0.00062 2.06826 A7 2.08633 0.00009 0.00000 0.00022 0.00022 2.08656 A8 2.10419 0.00001 0.00037 0.00055 0.00091 2.10510 A9 2.09228 -0.00011 -0.00036 -0.00070 -0.00105 2.09123 A10 2.10469 0.00006 -0.00025 0.00047 0.00022 2.10492 A11 2.08538 0.00006 0.00028 0.00029 0.00058 2.08595 A12 2.09311 -0.00012 -0.00004 -0.00076 -0.00080 2.09231 A13 2.09198 -0.00006 0.00021 -0.00041 -0.00020 2.09178 A14 2.09239 0.00006 -0.00025 0.00041 0.00016 2.09255 A15 2.09870 0.00000 0.00004 -0.00001 0.00004 2.09873 A16 2.09100 0.00001 0.00014 -0.00010 0.00004 2.09103 A17 2.09309 0.00005 -0.00015 0.00038 0.00023 2.09332 A18 2.09899 -0.00006 0.00002 -0.00028 -0.00026 2.09873 A19 2.14766 -0.00015 -0.00194 -0.00202 -0.00404 2.14363 A20 1.98600 0.00016 0.00032 0.00146 0.00175 1.98775 A21 1.95965 -0.00004 0.00075 0.00022 0.00097 1.96062 A22 1.90317 -0.00009 -0.00170 -0.00140 -0.00313 1.90004 A23 1.90093 -0.00009 0.00174 -0.00087 0.00087 1.90180 A24 1.83784 -0.00012 -0.00218 -0.00169 -0.00388 1.83396 A25 1.86879 0.00017 0.00094 0.00223 0.00319 1.87198 A26 2.03903 0.00015 -0.00017 0.00138 0.00116 2.04020 A27 1.92203 -0.00015 0.00037 -0.00149 -0.00111 1.92092 A28 1.92530 -0.00016 0.00059 -0.00155 -0.00096 1.92434 A29 1.82679 -0.00001 -0.00132 -0.00018 -0.00149 1.82529 A30 1.86095 0.00012 -0.00081 0.00239 0.00161 1.86256 A31 1.88165 0.00005 0.00140 -0.00054 0.00085 1.88250 A32 1.64447 -0.00015 -0.00049 -0.00247 -0.00302 1.64144 A33 1.95958 -0.00012 -0.00062 -0.00010 -0.00071 1.95887 A34 1.85254 0.00000 -0.00094 0.00180 0.00086 1.85341 D1 -0.03740 0.00000 0.00114 -0.00175 -0.00061 -0.03801 D2 -3.10942 0.00000 0.00314 0.00068 0.00383 -3.10559 D3 3.10606 0.00004 0.00015 0.00073 0.00089 3.10695 D4 0.03404 0.00003 0.00215 0.00317 0.00532 0.03936 D5 0.02897 0.00001 -0.00054 0.00166 0.00112 0.03009 D6 -3.12790 0.00001 -0.00022 0.00127 0.00105 -3.12686 D7 -3.11450 -0.00003 0.00046 -0.00085 -0.00038 -3.11489 D8 0.01181 -0.00002 0.00078 -0.00124 -0.00046 0.01135 D9 0.01433 0.00000 -0.00097 0.00086 -0.00012 0.01422 D10 3.12612 0.00001 -0.00038 0.00354 0.00317 3.12929 D11 3.08870 0.00000 -0.00289 -0.00152 -0.00443 3.08427 D12 -0.08269 0.00001 -0.00230 0.00116 -0.00114 -0.08384 D13 -1.96714 -0.00009 -0.00512 -0.00411 -0.00924 -1.97638 D14 0.20223 -0.00011 -0.00193 -0.00394 -0.00587 0.19636 D15 2.27036 0.00001 -0.00141 -0.00195 -0.00335 2.26701 D16 1.24327 -0.00008 -0.00316 -0.00162 -0.00479 1.23848 D17 -2.87054 -0.00010 0.00002 -0.00146 -0.00142 -2.87196 D18 -0.80241 0.00003 0.00054 0.00054 0.00110 -0.80131 D19 0.01702 -0.00001 0.00022 0.00010 0.00033 0.01735 D20 -3.12258 -0.00001 0.00095 0.00010 0.00105 -3.12153 D21 -3.09498 -0.00002 -0.00038 -0.00259 -0.00297 -3.09794 D22 0.04861 -0.00002 0.00035 -0.00259 -0.00224 0.04637 D23 0.56412 -0.00007 0.00069 -0.00816 -0.00749 0.55663 D24 -1.51592 -0.00005 0.00227 -0.00772 -0.00546 -1.52138 D25 2.69241 0.00008 -0.00004 -0.00516 -0.00523 2.68718 D26 -2.60738 -0.00006 0.00130 -0.00545 -0.00417 -2.61155 D27 1.59577 -0.00004 0.00287 -0.00502 -0.00215 1.59363 D28 -0.47909 0.00009 0.00056 -0.00246 -0.00191 -0.48100 D29 -0.02559 0.00002 0.00038 -0.00021 0.00017 -0.02542 D30 3.13290 0.00002 -0.00028 0.00057 0.00029 3.13319 D31 3.11400 0.00001 -0.00035 -0.00021 -0.00056 3.11344 D32 -0.01069 0.00001 -0.00101 0.00058 -0.00044 -0.01113 D33 0.00260 -0.00001 -0.00023 -0.00065 -0.00088 0.00171 D34 -3.12366 -0.00002 -0.00055 -0.00027 -0.00081 -3.12448 D35 3.12722 -0.00001 0.00043 -0.00144 -0.00100 3.12622 D36 0.00096 -0.00002 0.00012 -0.00105 -0.00093 0.00003 D37 -0.00680 0.00025 0.00419 0.01501 0.01918 0.01239 D38 2.12367 0.00015 0.00354 0.01383 0.01735 2.14102 D39 -2.16833 0.00025 0.00419 0.01415 0.01832 -2.15000 D40 -0.72068 -0.00013 -0.00553 -0.01186 -0.01738 -0.73805 D41 1.18802 -0.00022 -0.00694 -0.01103 -0.01797 1.17005 D42 1.09890 -0.00006 0.00355 0.00380 0.00736 1.10626 D43 -0.90211 0.00012 0.00459 0.00439 0.00900 -0.89311 D44 -1.03858 -0.00013 0.00542 0.00381 0.00922 -1.02937 D45 -3.03959 0.00004 0.00646 0.00440 0.01085 -3.02874 D46 -3.06008 -0.00005 0.00404 0.00459 0.00862 -3.05146 D47 1.22210 0.00013 0.00508 0.00518 0.01026 1.23236 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.026833 0.001800 NO RMS Displacement 0.005116 0.001200 NO Predicted change in Energy=-1.705270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598573 -1.385009 0.640975 2 6 0 -0.555269 -0.454398 0.647770 3 6 0 -0.735251 0.791789 0.025652 4 6 0 -1.960445 1.090987 -0.576677 5 6 0 -3.009089 0.172649 -0.546789 6 6 0 -2.827420 -1.069788 0.063057 7 1 0 -1.444157 -2.360718 1.095237 8 1 0 -2.093019 2.048900 -1.074688 9 1 0 -3.959165 0.420319 -1.011916 10 1 0 -3.635011 -1.796345 0.076103 11 8 0 1.733649 1.320477 0.017978 12 6 0 0.791265 -0.780090 1.220857 13 1 0 1.039976 -0.208511 2.123313 14 1 0 0.905729 -1.847095 1.433043 15 6 0 0.368897 1.820573 0.032061 16 1 0 0.308097 2.433020 0.942248 17 1 0 0.269432 2.488775 -0.829542 18 8 0 1.700571 -0.956046 -1.305309 19 16 0 2.102981 -0.319378 -0.022020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398058 0.000000 3 C 2.421239 1.404424 0.000000 4 C 2.782838 2.421158 1.397648 0.000000 5 C 2.413843 2.800248 2.425151 1.394235 0.000000 6 C 1.394066 2.425545 2.800721 2.414509 1.395910 7 H 1.087293 2.150443 3.403654 3.869899 3.400472 8 H 3.870364 3.405590 2.152815 1.087745 2.153644 9 H 3.400537 3.886668 3.407074 2.152698 1.086429 10 H 2.152989 3.407703 3.887106 3.401026 2.157941 11 O 4.337220 2.964113 2.524884 3.748681 4.912233 12 C 2.532492 1.499219 2.495911 3.782058 4.298252 13 H 3.247062 2.186891 2.924416 4.240420 4.865146 14 H 2.666912 2.165819 3.411345 4.570148 4.829585 15 C 3.810179 2.531535 1.509165 2.515689 3.802828 16 H 4.278259 3.028085 2.149968 3.042115 4.281381 17 H 4.545115 3.394827 2.149536 2.643880 4.024063 18 O 3.854398 3.025721 3.280185 4.257263 4.902061 19 S 3.908533 2.744657 3.048365 4.336843 5.162435 6 7 8 9 10 6 C 0.000000 7 H 2.155299 0.000000 8 H 3.400004 4.957251 0.000000 9 H 2.157969 4.301107 2.477644 0.000000 10 H 1.086397 2.481329 4.299765 2.490473 0.000000 11 O 5.149636 4.980977 4.045727 5.854835 6.208097 12 C 3.810422 2.740671 4.646699 5.384500 4.683499 13 H 4.465782 3.443814 5.013858 5.934348 5.344884 14 H 4.051848 2.428968 5.519057 5.897981 4.739428 15 C 4.309477 4.679818 2.708885 4.667195 5.395861 16 H 4.782689 5.106244 3.159262 5.106784 5.846866 17 H 4.801104 5.491698 2.415524 4.710923 5.867463 18 O 4.731603 4.198218 4.845019 5.832072 5.575199 19 S 4.987906 4.242348 4.931863 6.186813 5.925843 11 12 13 14 15 11 O 0.000000 12 C 2.597573 0.000000 13 H 2.692846 1.096807 0.000000 14 H 3.566703 1.093904 1.783102 0.000000 15 C 1.453562 2.890515 2.990127 3.962666 0.000000 16 H 2.030819 3.261158 2.984668 4.349417 1.098739 17 H 2.056002 3.893831 4.072891 4.931930 1.094874 18 O 2.633390 2.690597 3.570804 2.987360 3.357309 19 S 1.681408 1.864832 2.396816 2.425807 2.754880 16 17 18 19 16 H 0.000000 17 H 1.773089 0.000000 18 O 4.298403 3.760492 0.000000 19 S 3.424488 3.449597 1.487988 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 1.620040 -1.403492 -0.333352 2 6 0 0.523786 -0.557716 -0.526887 3 6 0 0.634709 0.804341 -0.202997 4 6 0 1.844559 1.298828 0.292144 5 6 0 2.945153 0.457056 0.447079 6 6 0 2.832417 -0.898692 0.134345 7 1 0 1.519959 -2.463305 -0.554677 8 1 0 1.924203 2.349931 0.560526 9 1 0 3.882396 0.855301 0.825636 10 1 0 3.681226 -1.563521 0.267702 11 8 0 -1.860890 1.182961 -0.263583 12 6 0 -0.805419 -1.078171 -0.985142 13 1 0 -1.093914 -0.738470 -1.987320 14 1 0 -0.858477 -2.170253 -0.950970 15 6 0 -0.528054 1.742328 -0.416874 16 1 0 -0.510043 2.137287 -1.442013 17 1 0 -0.461760 2.591330 0.271275 18 8 0 -1.684291 -0.733034 1.534337 19 16 0 -2.132831 -0.424038 0.149619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702399 0.7830832 0.6635872 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 709.0005076314 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= 4.11D-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 0.001381 -0.000543 -0.000789 Ang= 0.19 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) = -858.246814858 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000133599 0.000076093 -0.000072706 2 6 0.000096029 0.000075652 -0.000107174 3 6 0.000003439 -0.000114788 0.000113790 4 6 0.000014827 -0.000016329 0.000040271 5 6 -0.000033323 0.000027271 0.000038532 6 6 0.000028477 -0.000039420 0.000033155 7 1 -0.000017970 0.000007793 -0.000002510 8 1 -0.000011838 -0.000007749 0.000036913 9 1 0.000023507 -0.000006346 -0.000003092 10 1 0.000022789 -0.000006418 -0.000008637 11 8 0.000068902 -0.000144408 0.000534178 12 6 -0.000185975 0.000000290 -0.000022816 13 1 0.000074451 -0.000082660 0.000086933 14 1 -0.000030884 0.000062799 0.000105480 15 6 -0.000228391 0.000094863 -0.000327193 16 1 0.000051680 0.000125474 -0.000146469 17 1 -0.000057634 -0.000091767 0.000063427 18 8 0.000242430 0.000462383 0.000870146 19 16 0.000073083 -0.000422732 -0.001232230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232230 RMS 0.000245365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014193 RMS 0.000119933 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.35D-05 DEPred=-1.71D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 8.4853D-01 1.5493D-01 Trust test= 1.38D+00 RLast= 5.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00463 0.01293 0.01500 0.01551 0.01693 Eigenvalues --- 0.02086 0.02093 0.02114 0.02122 0.02126 Eigenvalues --- 0.02140 0.04491 0.05813 0.06576 0.07547 Eigenvalues --- 0.08398 0.09366 0.11754 0.12531 0.12825 Eigenvalues --- 0.15989 0.15995 0.15998 0.16032 0.17351 Eigenvalues --- 0.20566 0.21988 0.22017 0.22717 0.24239 Eigenvalues --- 0.24611 0.26153 0.31571 0.32441 0.32635 Eigenvalues --- 0.33034 0.33230 0.33760 0.34889 0.34929 Eigenvalues --- 0.35009 0.35039 0.37107 0.40317 0.41102 Eigenvalues --- 0.41541 0.44718 0.45693 0.45794 0.46749 Eigenvalues --- 0.89567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.15222413D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63384 -0.64840 0.01456 Iteration 1 RMS(Cart)= 0.00567944 RMS(Int)= 0.00004338 Iteration 2 RMS(Cart)= 0.00004376 RMS(Int)= 0.00002094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64195 0.00007 -0.00004 0.00015 0.00011 2.64205 R2 2.63440 -0.00009 0.00052 -0.00033 0.00019 2.63460 R3 2.05469 -0.00001 -0.00007 0.00007 0.00000 2.05468 R4 2.65398 -0.00013 0.00050 0.00018 0.00069 2.65466 R5 2.83311 0.00005 -0.00089 -0.00013 -0.00100 2.83211 R6 2.64117 -0.00002 -0.00011 -0.00010 -0.00022 2.64095 R7 2.85191 -0.00004 -0.00093 0.00050 -0.00044 2.85147 R8 2.63472 -0.00002 0.00040 -0.00006 0.00034 2.63506 R9 2.05554 -0.00002 -0.00006 0.00003 -0.00003 2.05551 R10 2.63789 -0.00004 -0.00065 0.00012 -0.00053 2.63736 R11 2.05305 -0.00002 0.00010 -0.00007 0.00003 2.05308 R12 2.05299 -0.00001 0.00013 -0.00006 0.00007 2.05306 R13 2.74683 0.00022 0.00100 0.00006 0.00104 2.74787 R14 3.17740 0.00002 0.00085 0.00003 0.00086 3.17826 R15 2.07267 0.00005 0.00012 -0.00010 0.00002 2.07268 R16 2.06718 -0.00004 -0.00013 0.00003 -0.00011 2.06707 R17 3.52402 0.00025 0.00353 0.00111 0.00465 3.52867 R18 2.07632 -0.00005 0.00035 -0.00024 0.00011 2.07643 R19 2.06901 -0.00010 0.00042 -0.00025 0.00017 2.06918 R20 2.81189 -0.00101 0.00071 -0.00101 -0.00030 2.81159 A1 2.10518 0.00008 0.00035 0.00030 0.00065 2.10583 A2 2.08211 -0.00002 0.00000 -0.00003 -0.00002 2.08208 A3 2.09589 -0.00005 -0.00035 -0.00027 -0.00063 2.09527 A4 2.08617 -0.00007 -0.00054 -0.00012 -0.00065 2.08552 A5 2.12646 0.00002 -0.00005 -0.00068 -0.00071 2.12575 A6 2.06826 0.00005 0.00042 0.00083 0.00123 2.06949 A7 2.08656 0.00002 0.00014 -0.00023 -0.00008 2.08648 A8 2.10510 0.00002 0.00055 0.00131 0.00182 2.10692 A9 2.09123 -0.00003 -0.00064 -0.00108 -0.00170 2.08953 A10 2.10492 0.00004 0.00016 0.00026 0.00041 2.10532 A11 2.08595 -0.00001 0.00035 -0.00016 0.00019 2.08614 A12 2.09231 -0.00002 -0.00050 -0.00009 -0.00059 2.09172 A13 2.09178 -0.00003 -0.00014 -0.00003 -0.00017 2.09161 A14 2.09255 0.00001 0.00012 -0.00017 -0.00005 2.09250 A15 2.09873 0.00002 0.00002 0.00018 0.00020 2.09894 A16 2.09103 -0.00003 0.00001 -0.00019 -0.00018 2.09086 A17 2.09332 0.00000 0.00015 -0.00018 -0.00003 2.09329 A18 2.09873 0.00003 -0.00017 0.00038 0.00021 2.09894 A19 2.14363 0.00010 -0.00243 -0.00023 -0.00280 2.14083 A20 1.98775 0.00004 0.00109 0.00052 0.00160 1.98935 A21 1.96062 -0.00002 0.00057 -0.00002 0.00055 1.96118 A22 1.90004 0.00006 -0.00187 0.00042 -0.00147 1.89857 A23 1.90180 -0.00008 0.00044 -0.00073 -0.00029 1.90150 A24 1.83396 -0.00004 -0.00231 -0.00125 -0.00356 1.83040 A25 1.87198 0.00004 0.00196 0.00103 0.00300 1.87499 A26 2.04020 -0.00003 0.00075 0.00032 0.00097 2.04117 A27 1.92092 0.00007 -0.00073 0.00131 0.00061 1.92153 A28 1.92434 -0.00001 -0.00064 0.00019 -0.00043 1.92391 A29 1.82529 -0.00007 -0.00086 -0.00155 -0.00240 1.82289 A30 1.86256 0.00010 0.00107 0.00010 0.00122 1.86378 A31 1.88250 -0.00007 0.00045 -0.00055 -0.00010 1.88240 A32 1.64144 -0.00014 -0.00189 -0.00125 -0.00322 1.63822 A33 1.95887 -0.00004 -0.00041 -0.00005 -0.00045 1.95843 A34 1.85341 0.00004 0.00061 0.00042 0.00103 1.85444 D1 -0.03801 0.00000 -0.00046 0.00010 -0.00036 -0.03836 D2 -3.10559 -0.00001 0.00222 -0.00052 0.00171 -3.10388 D3 3.10695 0.00000 0.00055 -0.00027 0.00028 3.10723 D4 0.03936 -0.00001 0.00323 -0.00089 0.00235 0.04171 D5 0.03009 -0.00001 0.00075 -0.00085 -0.00011 0.02999 D6 -3.12686 -0.00001 0.00068 -0.00062 0.00005 -3.12680 D7 -3.11489 -0.00001 -0.00027 -0.00048 -0.00075 -3.11564 D8 0.01135 -0.00001 -0.00034 -0.00025 -0.00059 0.01076 D9 0.01422 0.00000 -0.00001 0.00031 0.00029 0.01451 D10 3.12929 -0.00001 0.00203 0.00033 0.00237 3.13166 D11 3.08427 0.00001 -0.00262 0.00084 -0.00179 3.08248 D12 -0.08384 0.00000 -0.00058 0.00087 0.00029 -0.08355 D13 -1.97638 0.00003 -0.00552 0.00249 -0.00304 -1.97942 D14 0.19636 -0.00006 -0.00360 0.00191 -0.00169 0.19467 D15 2.26701 0.00002 -0.00203 0.00346 0.00143 2.26843 D16 1.23848 0.00002 -0.00283 0.00192 -0.00091 1.23757 D17 -2.87196 -0.00007 -0.00090 0.00133 0.00044 -2.87153 D18 -0.80131 0.00001 0.00066 0.00288 0.00355 -0.79776 D19 0.01735 0.00000 0.00019 0.00003 0.00022 0.01757 D20 -3.12153 -0.00002 0.00060 -0.00067 -0.00006 -3.12159 D21 -3.09794 0.00001 -0.00186 -0.00004 -0.00189 -3.09983 D22 0.04637 -0.00001 -0.00144 -0.00073 -0.00217 0.04420 D23 0.55663 -0.00011 -0.00479 -0.00963 -0.01445 0.54218 D24 -1.52138 -0.00005 -0.00361 -0.00883 -0.01244 -1.53382 D25 2.68718 -0.00001 -0.00331 -0.00909 -0.01242 2.67475 D26 -2.61155 -0.00012 -0.00273 -0.00959 -0.01234 -2.62389 D27 1.59363 -0.00006 -0.00155 -0.00879 -0.01033 1.58330 D28 -0.48100 -0.00002 -0.00125 -0.00905 -0.01032 -0.49132 D29 -0.02542 -0.00001 0.00008 -0.00078 -0.00070 -0.02612 D30 3.13319 0.00000 0.00020 -0.00004 0.00016 3.13336 D31 3.11344 0.00001 -0.00033 -0.00009 -0.00041 3.11303 D32 -0.01113 0.00002 -0.00021 0.00066 0.00045 -0.01068 D33 0.00171 0.00001 -0.00055 0.00119 0.00064 0.00235 D34 -3.12448 0.00001 -0.00048 0.00096 0.00048 -3.12399 D35 3.12622 0.00000 -0.00066 0.00044 -0.00023 3.12599 D36 0.00003 0.00000 -0.00060 0.00021 -0.00038 -0.00035 D37 0.01239 0.00018 0.01189 0.01449 0.02636 0.03875 D38 2.14102 0.00020 0.01077 0.01519 0.02593 2.16696 D39 -2.15000 0.00014 0.01134 0.01393 0.02526 -2.12475 D40 -0.73805 -0.00006 -0.01065 -0.00944 -0.02007 -0.75812 D41 1.17005 -0.00008 -0.01094 -0.00956 -0.02050 1.14955 D42 1.10626 -0.00006 0.00443 0.00042 0.00484 1.11110 D43 -0.89311 0.00003 0.00540 0.00082 0.00623 -0.88688 D44 -1.02937 -0.00011 0.00549 0.00029 0.00577 -1.02360 D45 -3.02874 -0.00003 0.00646 0.00070 0.00716 -3.02158 D46 -3.05146 -0.00002 0.00520 0.00125 0.00645 -3.04501 D47 1.23236 0.00006 0.00617 0.00166 0.00784 1.24020 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.027771 0.001800 NO RMS Displacement 0.005683 0.001200 NO Predicted change in Energy=-1.118843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598869 -1.385351 0.641770 2 6 0 -0.554939 -0.455367 0.649738 3 6 0 -0.734460 0.791162 0.027352 4 6 0 -1.959282 1.090471 -0.575405 5 6 0 -3.008612 0.172631 -0.545924 6 6 0 -2.827527 -1.069859 0.063351 7 1 0 -1.445552 -2.361159 1.096185 8 1 0 -2.091742 2.048332 -1.073511 9 1 0 -3.958256 0.420793 -1.011702 10 1 0 -3.635195 -1.796392 0.075882 11 8 0 1.735078 1.321775 0.032674 12 6 0 0.790837 -0.783779 1.221664 13 1 0 1.043281 -0.212964 2.123579 14 1 0 0.903951 -1.850947 1.433465 15 6 0 0.369085 1.820269 0.030453 16 1 0 0.302810 2.442178 0.933889 17 1 0 0.274460 2.479572 -0.838634 18 8 0 1.695352 -0.942795 -1.310523 19 16 0 2.102780 -0.318460 -0.022952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398115 0.000000 3 C 2.421140 1.404786 0.000000 4 C 2.782284 2.421316 1.397530 0.000000 5 C 2.413565 2.800804 2.425488 1.394415 0.000000 6 C 1.394168 2.426130 2.801004 2.414308 1.395631 7 H 1.087291 2.150477 3.403701 3.869351 3.399966 8 H 3.869792 3.405857 2.152810 1.087729 2.153428 9 H 3.400416 3.887237 3.407296 2.152840 1.086443 10 H 2.153092 3.408173 3.887423 3.401005 2.157846 11 O 4.337595 2.963642 2.525905 3.751207 4.915069 12 C 2.531573 1.498688 2.496667 3.782251 4.298243 13 H 3.248263 2.187527 2.926226 4.242504 4.867522 14 H 2.666021 2.165694 3.412079 4.570077 4.829181 15 C 3.810847 2.532953 1.508935 2.514152 3.802073 16 H 4.283888 3.035167 2.150254 3.036798 4.278575 17 H 4.542971 3.393673 2.149088 2.643576 4.023210 18 O 3.854763 3.023908 3.271162 4.246283 4.894493 19 S 3.909261 2.744945 3.046920 4.334817 5.161492 6 7 8 9 10 6 C 0.000000 7 H 2.155008 0.000000 8 H 3.399551 4.956688 0.000000 9 H 2.157853 4.300712 2.477212 0.000000 10 H 1.086433 2.480830 4.299449 2.490606 0.000000 11 O 5.151525 4.981111 4.049207 5.858032 6.210045 12 C 3.809998 2.739582 4.647358 5.384496 4.682730 13 H 4.467882 3.444499 5.016295 5.936919 5.346817 14 H 4.051079 2.427805 5.519373 5.897516 4.738128 15 C 4.309553 4.681136 2.706736 4.665887 5.395977 16 H 4.784480 5.114212 3.149388 5.101765 5.848893 17 H 4.799412 5.489503 2.416619 4.710033 5.865630 18 O 4.728648 4.203483 4.831677 5.823397 5.573641 19 S 4.987983 4.244496 4.929441 6.185490 5.926079 11 12 13 14 15 11 O 0.000000 12 C 2.595890 0.000000 13 H 2.684379 1.096817 0.000000 14 H 3.566392 1.093848 1.782880 0.000000 15 C 1.454111 2.894465 2.994955 3.966403 0.000000 16 H 2.029503 3.275330 3.002239 4.363700 1.098799 17 H 2.057444 3.893704 4.076216 4.930729 1.094964 18 O 2.633255 2.693586 3.570841 2.996752 3.345404 19 S 1.681865 1.867294 2.396093 2.430403 2.753672 16 17 18 19 16 H 0.000000 17 H 1.773143 0.000000 18 O 4.293554 3.735534 0.000000 19 S 3.431699 3.440505 1.487827 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 1.622010 -1.402891 -0.331741 2 6 0 0.523853 -0.559870 -0.526909 3 6 0 0.632538 0.803186 -0.204896 4 6 0 1.841580 1.300303 0.289253 5 6 0 2.944112 0.460941 0.445094 6 6 0 2.833721 -0.895314 0.134977 7 1 0 1.524415 -2.463240 -0.551599 8 1 0 1.919768 2.351877 0.556146 9 1 0 3.880540 0.861675 0.823081 10 1 0 3.683626 -1.558597 0.269343 11 8 0 -1.864479 1.177072 -0.277749 12 6 0 -0.803931 -1.085228 -0.981941 13 1 0 -1.097134 -0.748249 -1.983683 14 1 0 -0.854059 -2.177326 -0.945745 15 6 0 -0.531065 1.740301 -0.416380 16 1 0 -0.509231 2.144811 -1.437778 17 1 0 -0.469839 2.583170 0.279874 18 8 0 -1.678110 -0.719516 1.539462 19 16 0 -2.132143 -0.426446 0.153246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9708980 0.7831157 0.6641080 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 709.0251847306 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= 4.11D-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 0.001778 -0.000199 -0.000552 Ang= 0.21 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) = -858.246832552 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000259229 0.000066064 -0.000012059 2 6 -0.000170834 0.000221209 -0.000291515 3 6 0.000033208 -0.000429673 0.000186540 4 6 -0.000235586 -0.000090848 0.000058274 5 6 0.000076293 0.000230849 -0.000075749 6 6 0.000109794 -0.000177684 0.000168615 7 1 0.000034059 -0.000004777 -0.000018540 8 1 0.000026169 0.000013977 0.000020817 9 1 0.000028481 0.000002696 0.000012981 10 1 0.000043302 0.000009142 -0.000004793 11 8 -0.000131162 -0.000304665 0.000406881 12 6 0.000478079 0.000220846 -0.000192056 13 1 -0.000075848 -0.000130642 0.000084508 14 1 0.000015961 0.000008535 -0.000038138 15 6 0.000254294 0.000326192 -0.000186921 16 1 0.000008962 0.000076085 -0.000237604 17 1 -0.000052915 -0.000116575 0.000080083 18 8 0.000314378 0.000337696 0.000746077 19 16 -0.000497406 -0.000258428 -0.000707402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746077 RMS 0.000235528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873893 RMS 0.000120035 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.77D-05 DEPred=-1.12D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 8.4853D-01 1.9229D-01 Trust test= 1.58D+00 RLast= 6.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.01391 0.01523 0.01590 0.01691 Eigenvalues --- 0.02087 0.02103 0.02121 0.02126 0.02132 Eigenvalues --- 0.02136 0.04481 0.05740 0.06441 0.07594 Eigenvalues --- 0.08476 0.09381 0.12045 0.12592 0.12888 Eigenvalues --- 0.15993 0.15998 0.16020 0.16058 0.17816 Eigenvalues --- 0.21210 0.22000 0.22698 0.23499 0.24517 Eigenvalues --- 0.24784 0.26194 0.31890 0.32501 0.32730 Eigenvalues --- 0.33026 0.33412 0.34814 0.34888 0.34976 Eigenvalues --- 0.35022 0.35563 0.37560 0.41024 0.41412 Eigenvalues --- 0.42112 0.44762 0.45678 0.45874 0.49879 Eigenvalues --- 0.80902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.49704126D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39007 -1.38202 -0.06748 0.05943 Iteration 1 RMS(Cart)= 0.01412687 RMS(Int)= 0.00023049 Iteration 2 RMS(Cart)= 0.00025243 RMS(Int)= 0.00009431 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64205 0.00005 0.00017 0.00028 0.00044 2.64250 R2 2.63460 -0.00018 0.00019 -0.00008 0.00012 2.63472 R3 2.05468 0.00000 -0.00004 0.00005 0.00001 2.05469 R4 2.65466 -0.00027 0.00079 0.00003 0.00080 2.65546 R5 2.83211 0.00020 -0.00114 -0.00009 -0.00116 2.83095 R6 2.64095 0.00006 -0.00028 0.00032 0.00002 2.64097 R7 2.85147 0.00021 -0.00060 0.00031 -0.00034 2.85113 R8 2.63506 -0.00016 0.00040 -0.00020 0.00021 2.63527 R9 2.05551 0.00000 -0.00008 0.00010 0.00002 2.05553 R10 2.63736 0.00013 -0.00077 0.00012 -0.00063 2.63673 R11 2.05308 -0.00003 0.00001 0.00004 0.00005 2.05313 R12 2.05306 -0.00004 0.00007 0.00002 0.00009 2.05315 R13 2.74787 -0.00006 0.00157 -0.00042 0.00107 2.74894 R14 3.17826 -0.00019 0.00105 -0.00031 0.00070 3.17897 R15 2.07268 -0.00002 0.00011 -0.00008 0.00003 2.07271 R16 2.06707 -0.00001 -0.00023 0.00022 -0.00001 2.06706 R17 3.52867 -0.00030 0.00618 -0.00023 0.00602 3.53470 R18 2.07643 -0.00015 0.00007 -0.00011 -0.00004 2.07639 R19 2.06918 -0.00013 0.00005 0.00046 0.00051 2.06969 R20 2.81159 -0.00087 -0.00069 -0.00076 -0.00145 2.81014 A1 2.10583 0.00002 0.00100 0.00043 0.00141 2.10724 A2 2.08208 -0.00004 -0.00010 -0.00035 -0.00044 2.08164 A3 2.09527 0.00001 -0.00090 -0.00008 -0.00097 2.09429 A4 2.08552 0.00002 -0.00099 -0.00029 -0.00129 2.08423 A5 2.12575 0.00002 -0.00097 -0.00138 -0.00224 2.12351 A6 2.06949 -0.00004 0.00180 0.00174 0.00344 2.07293 A7 2.08648 -0.00001 -0.00011 -0.00020 -0.00026 2.08622 A8 2.10692 0.00004 0.00244 0.00248 0.00469 2.11161 A9 2.08953 -0.00003 -0.00227 -0.00225 -0.00435 2.08518 A10 2.10532 0.00002 0.00064 0.00043 0.00102 2.10635 A11 2.08614 -0.00005 0.00019 -0.00015 0.00006 2.08620 A12 2.09172 0.00002 -0.00082 -0.00028 -0.00108 2.09064 A13 2.09161 -0.00003 -0.00029 -0.00019 -0.00047 2.09114 A14 2.09250 0.00000 0.00000 -0.00002 -0.00002 2.09248 A15 2.09894 0.00002 0.00027 0.00022 0.00048 2.09942 A16 2.09086 -0.00004 -0.00028 -0.00016 -0.00043 2.09043 A17 2.09329 0.00000 0.00000 0.00003 0.00003 2.09332 A18 2.09894 0.00004 0.00028 0.00012 0.00040 2.09934 A19 2.14083 0.00016 -0.00341 -0.00089 -0.00487 2.13596 A20 1.98935 -0.00007 0.00216 0.00003 0.00216 1.99151 A21 1.96118 0.00000 0.00058 -0.00031 0.00030 1.96148 A22 1.89857 0.00010 -0.00161 0.00071 -0.00092 1.89765 A23 1.90150 -0.00003 -0.00086 -0.00011 -0.00096 1.90054 A24 1.83040 0.00006 -0.00440 -0.00098 -0.00538 1.82502 A25 1.87499 -0.00006 0.00395 0.00066 0.00464 1.87963 A26 2.04117 -0.00012 0.00141 0.00058 0.00154 2.04271 A27 1.92153 0.00008 0.00075 0.00022 0.00109 1.92262 A28 1.92391 -0.00001 -0.00077 -0.00070 -0.00138 1.92253 A29 1.82289 -0.00002 -0.00300 -0.00138 -0.00428 1.81862 A30 1.86378 0.00014 0.00192 0.00114 0.00325 1.86703 A31 1.88240 -0.00007 -0.00051 0.00012 -0.00042 1.88198 A32 1.63822 -0.00006 -0.00437 -0.00096 -0.00563 1.63259 A33 1.95843 0.00001 -0.00046 0.00002 -0.00040 1.95802 A34 1.85444 0.00011 0.00169 0.00079 0.00250 1.85694 D1 -0.03836 -0.00001 -0.00080 0.00060 -0.00020 -0.03856 D2 -3.10388 -0.00002 0.00158 -0.00061 0.00099 -3.10289 D3 3.10723 -0.00001 0.00036 0.00037 0.00073 3.10797 D4 0.04171 -0.00003 0.00274 -0.00083 0.00192 0.04364 D5 0.02999 0.00001 0.00001 0.00016 0.00017 0.03015 D6 -3.12680 -0.00001 0.00014 -0.00021 -0.00007 -3.12687 D7 -3.11564 0.00001 -0.00117 0.00038 -0.00077 -3.11641 D8 0.01076 0.00000 -0.00103 0.00002 -0.00101 0.00975 D9 0.01451 0.00000 0.00066 -0.00068 -0.00003 0.01448 D10 3.13166 0.00000 0.00342 0.00088 0.00434 3.13601 D11 3.08248 0.00001 -0.00175 0.00035 -0.00143 3.08105 D12 -0.08355 0.00001 0.00101 0.00192 0.00295 -0.08060 D13 -1.97942 0.00012 -0.00293 0.00615 0.00321 -1.97621 D14 0.19467 0.00002 -0.00188 0.00578 0.00389 0.19856 D15 2.26843 0.00002 0.00233 0.00688 0.00925 2.27768 D16 1.23757 0.00010 -0.00046 0.00504 0.00459 1.24216 D17 -2.87153 0.00001 0.00059 0.00466 0.00527 -2.86625 D18 -0.79776 0.00000 0.00480 0.00577 0.01063 -0.78713 D19 0.01757 0.00001 0.00026 0.00001 0.00028 0.01785 D20 -3.12159 -0.00001 -0.00032 0.00052 0.00020 -3.12139 D21 -3.09983 0.00001 -0.00255 -0.00160 -0.00415 -3.10399 D22 0.04420 0.00000 -0.00313 -0.00110 -0.00423 0.03996 D23 0.54218 -0.00014 -0.02033 -0.01745 -0.03787 0.50431 D24 -1.53382 -0.00009 -0.01794 -0.01621 -0.03414 -1.56796 D25 2.67475 -0.00005 -0.01730 -0.01605 -0.03345 2.64130 D26 -2.62389 -0.00014 -0.01753 -0.01585 -0.03344 -2.65733 D27 1.58330 -0.00009 -0.01514 -0.01461 -0.02972 1.55358 D28 -0.49132 -0.00005 -0.01450 -0.01446 -0.02902 -0.52034 D29 -0.02612 0.00000 -0.00107 0.00074 -0.00033 -0.02645 D30 3.13336 0.00000 0.00030 -0.00010 0.00020 3.13356 D31 3.11303 0.00001 -0.00049 0.00023 -0.00025 3.11278 D32 -0.01068 0.00001 0.00089 -0.00060 0.00028 -0.01040 D33 0.00235 0.00000 0.00094 -0.00082 0.00012 0.00247 D34 -3.12399 0.00001 0.00081 -0.00045 0.00036 -3.12364 D35 3.12599 0.00000 -0.00044 0.00002 -0.00043 3.12557 D36 -0.00035 0.00001 -0.00057 0.00039 -0.00019 -0.00054 D37 0.03875 0.00014 0.03569 0.02459 0.06023 0.09898 D38 2.16696 0.00014 0.03525 0.02418 0.05933 2.22629 D39 -2.12475 0.00012 0.03414 0.02417 0.05830 -2.06644 D40 -0.75812 -0.00005 -0.02656 -0.01541 -0.04188 -0.80000 D41 1.14955 0.00005 -0.02679 -0.01497 -0.04177 1.10778 D42 1.11110 -0.00004 0.00585 -0.00057 0.00519 1.11629 D43 -0.88688 -0.00006 0.00752 -0.00042 0.00709 -0.87979 D44 -1.02360 -0.00004 0.00665 -0.00043 0.00618 -1.01742 D45 -3.02158 -0.00006 0.00832 -0.00027 0.00807 -3.01351 D46 -3.04501 -0.00001 0.00796 -0.00013 0.00779 -3.03722 D47 1.24020 -0.00003 0.00963 0.00002 0.00968 1.24988 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.065432 0.001800 NO RMS Displacement 0.014124 0.001200 NO Predicted change in Energy=-1.914215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599888 -1.386060 0.642756 2 6 0 -0.553919 -0.458021 0.651365 3 6 0 -0.732940 0.789485 0.029837 4 6 0 -1.958161 1.089983 -0.571548 5 6 0 -3.009074 0.173790 -0.542063 6 6 0 -2.828966 -1.069128 0.065861 7 1 0 -1.448111 -2.362329 1.096711 8 1 0 -2.090476 2.048160 -1.069104 9 1 0 -3.958550 0.423810 -1.007252 10 1 0 -3.637206 -1.795093 0.078548 11 8 0 1.736687 1.325565 0.067299 12 6 0 0.790245 -0.793228 1.221531 13 1 0 1.046134 -0.229286 2.126812 14 1 0 0.900892 -1.861913 1.426858 15 6 0 0.369224 1.819797 0.024205 16 1 0 0.288127 2.465875 0.909260 17 1 0 0.286884 2.455587 -0.863786 18 8 0 1.696898 -0.913387 -1.316931 19 16 0 2.105399 -0.313497 -0.019006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398350 0.000000 3 C 2.420799 1.405211 0.000000 4 C 2.780950 2.421513 1.397543 0.000000 5 C 2.413034 2.802006 2.426301 1.394525 0.000000 6 C 1.394233 2.427366 2.801619 2.413785 1.395298 7 H 1.087296 2.150419 3.403472 3.868035 3.399129 8 H 3.868463 3.406165 2.152867 1.087737 2.152873 9 H 3.400212 3.888463 3.407907 2.152947 1.086470 10 H 2.153208 3.409185 3.888082 3.400807 2.157825 11 O 4.337833 2.961282 2.527418 3.757063 4.921397 12 C 2.529657 1.498076 2.499041 3.783563 4.298861 13 H 3.246842 2.188478 2.932628 4.248224 4.871352 14 H 2.663673 2.165359 3.413354 4.569628 4.827895 15 C 3.812811 2.536528 1.508754 2.510830 3.800381 16 H 4.298026 3.053640 2.150871 3.021866 4.269839 17 H 4.537381 3.389947 2.148138 2.643956 4.021622 18 O 3.864271 3.024521 3.258477 4.234211 4.891681 19 S 3.913754 2.746317 3.045508 4.334463 5.164191 6 7 8 9 10 6 C 0.000000 7 H 2.154479 0.000000 8 H 3.398677 4.955381 0.000000 9 H 2.157869 4.300178 2.476296 0.000000 10 H 1.086480 2.480030 4.298846 2.491136 0.000000 11 O 5.155555 4.980280 4.057182 5.865454 6.214287 12 C 3.809250 2.736402 4.649628 5.385138 4.681076 13 H 4.468697 3.439802 5.023839 5.941023 5.346103 14 H 4.048785 2.424300 5.519672 5.896066 4.734632 15 C 4.309993 4.684352 2.701406 4.662865 5.396468 16 H 4.787885 5.134317 3.121884 5.086975 5.852707 17 H 4.795455 5.483253 2.420742 4.708759 5.861293 18 O 4.734957 4.220922 4.814185 5.819630 5.583676 19 S 4.992608 4.250878 4.928031 6.188031 5.931455 11 12 13 14 15 11 O 0.000000 12 C 2.591773 0.000000 13 H 2.671332 1.096833 0.000000 14 H 3.564684 1.093842 1.782274 0.000000 15 C 1.454674 2.904952 3.012956 3.975562 0.000000 16 H 2.026705 3.312308 3.053015 4.401493 1.098780 17 H 2.060533 3.893163 4.090071 4.925938 1.095234 18 O 2.632600 2.698194 3.570833 3.010266 3.321394 19 S 1.682237 1.870482 2.394507 2.436996 2.750839 16 17 18 19 16 H 0.000000 17 H 1.773077 0.000000 18 O 4.284854 3.680145 0.000000 19 S 3.448052 3.418841 1.487061 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 1.626868 -1.403027 -0.325125 2 6 0 0.524553 -0.565544 -0.522365 3 6 0 0.629852 0.799758 -0.206962 4 6 0 1.838654 1.302557 0.282035 5 6 0 2.944845 0.468122 0.439380 6 6 0 2.838285 -0.889661 0.136190 7 1 0 1.533075 -2.464720 -0.540121 8 1 0 1.914522 2.355539 0.544041 9 1 0 3.880512 0.874230 0.813573 10 1 0 3.690463 -1.549843 0.271806 11 8 0 -1.868833 1.165368 -0.310621 12 6 0 -0.800513 -1.101946 -0.970367 13 1 0 -1.098824 -0.777305 -1.974688 14 1 0 -0.845397 -2.193847 -0.923172 15 6 0 -0.534863 1.736529 -0.412482 16 1 0 -0.501866 2.165604 -1.423483 17 1 0 -0.485371 2.563078 0.304390 18 8 0 -1.676866 -0.689209 1.547947 19 16 0 -2.132976 -0.428921 0.156701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9747251 0.7821050 0.6639968 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 708.9952638797 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004096 0.000059 -0.000703 Ang= 0.48 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) = -858.246865036 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -0.000448863 0.000049571 0.000099536 2 6 -0.000641338 0.000409946 -0.000554337 3 6 0.000007346 -0.000890448 0.000259446 4 6 -0.000534374 -0.000193430 0.000057451 5 6 0.000217183 0.000504608 -0.000146893 6 6 0.000244950 -0.000387160 0.000303539 7 1 0.000094597 -0.000024864 -0.000038675 8 1 0.000086651 0.000041847 -0.000000925 9 1 0.000039609 0.000005701 0.000035880 10 1 0.000072204 0.000028390 0.000001600 11 8 -0.000500120 -0.000284670 0.000209083 12 6 0.001455431 0.000497854 -0.000414569 13 1 -0.000286922 -0.000184895 0.000046535 14 1 0.000078285 -0.000049338 -0.000278340 15 6 0.001037803 0.000634547 -0.000039544 16 1 -0.000016614 -0.000003267 -0.000352324 17 1 -0.000013572 -0.000180536 0.000130194 18 8 0.000177966 -0.000061322 0.000045496 19 16 -0.001070221 0.000087466 0.000636847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455431 RMS 0.000404162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115739 RMS 0.000194240 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.25D-05 DEPred=-1.91D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 8.4853D-01 4.4041D-01 Trust test= 1.70D+00 RLast= 1.47D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.01412 0.01525 0.01540 0.01687 Eigenvalues --- 0.02087 0.02105 0.02121 0.02124 0.02130 Eigenvalues --- 0.02148 0.04468 0.05758 0.06462 0.07605 Eigenvalues --- 0.08611 0.09404 0.12231 0.12573 0.12908 Eigenvalues --- 0.15996 0.15998 0.16038 0.16080 0.17803 Eigenvalues --- 0.20655 0.22000 0.22683 0.24006 0.24578 Eigenvalues --- 0.25651 0.26857 0.31990 0.32528 0.32789 Eigenvalues --- 0.33015 0.33436 0.34886 0.34897 0.34993 Eigenvalues --- 0.35026 0.36609 0.37768 0.40859 0.41415 Eigenvalues --- 0.43942 0.44750 0.45675 0.45898 0.57447 Eigenvalues --- 0.87744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.42960307D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.61280 6.18337 -4.80542 0.01432 0.22053 Iteration 1 RMS(Cart)= 0.01414605 RMS(Int)= 0.00036629 Iteration 2 RMS(Cart)= 0.00026129 RMS(Int)= 0.00029234 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00029234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64250 0.00003 -0.00012 0.00063 0.00048 2.64298 R2 2.63472 -0.00035 0.00015 0.00011 0.00031 2.63503 R3 2.05469 0.00002 -0.00013 0.00013 0.00000 2.05469 R4 2.65546 -0.00047 0.00099 0.00013 0.00111 2.65658 R5 2.83095 0.00043 -0.00136 -0.00064 -0.00176 2.82919 R6 2.64097 0.00013 -0.00090 0.00085 -0.00010 2.64088 R7 2.85113 0.00065 -0.00104 -0.00013 -0.00132 2.84981 R8 2.63527 -0.00032 0.00077 -0.00040 0.00041 2.63568 R9 2.05553 0.00003 -0.00030 0.00028 -0.00002 2.05551 R10 2.63673 0.00035 -0.00128 0.00039 -0.00080 2.63593 R11 2.05313 -0.00005 -0.00010 0.00017 0.00007 2.05320 R12 2.05315 -0.00007 0.00003 0.00011 0.00014 2.05329 R13 2.74894 -0.00056 0.00310 -0.00093 0.00189 2.75082 R14 3.17897 -0.00034 0.00189 -0.00100 0.00074 3.17970 R15 2.07271 -0.00012 0.00031 0.00000 0.00031 2.07302 R16 2.06706 0.00000 -0.00072 0.00077 0.00005 2.06711 R17 3.53470 -0.00112 0.00898 -0.00055 0.00866 3.54336 R18 2.07639 -0.00028 0.00010 0.00010 0.00020 2.07659 R19 2.06969 -0.00021 -0.00091 0.00159 0.00067 2.07036 R20 2.81014 -0.00006 -0.00035 -0.00248 -0.00283 2.80731 A1 2.10724 -0.00007 0.00093 0.00078 0.00164 2.10888 A2 2.08164 -0.00004 0.00034 -0.00070 -0.00033 2.08131 A3 2.09429 0.00011 -0.00127 -0.00007 -0.00131 2.09298 A4 2.08423 0.00020 -0.00101 -0.00072 -0.00174 2.08249 A5 2.12351 0.00002 0.00046 -0.00277 -0.00201 2.12150 A6 2.07293 -0.00021 0.00025 0.00365 0.00361 2.07654 A7 2.08622 -0.00007 0.00001 -0.00013 0.00001 2.08624 A8 2.11161 0.00008 0.00016 0.00476 0.00425 2.11587 A9 2.08518 -0.00001 -0.00013 -0.00455 -0.00419 2.08099 A10 2.10635 -0.00001 0.00042 0.00075 0.00104 2.10739 A11 2.08620 -0.00009 0.00034 -0.00009 0.00031 2.08651 A12 2.09064 0.00010 -0.00075 -0.00066 -0.00135 2.08929 A13 2.09114 0.00001 -0.00016 -0.00047 -0.00061 2.09053 A14 2.09248 -0.00001 0.00001 -0.00002 -0.00002 2.09246 A15 2.09942 0.00001 0.00010 0.00053 0.00062 2.10004 A16 2.09043 -0.00006 -0.00026 -0.00014 -0.00036 2.09007 A17 2.09332 0.00001 -0.00008 0.00004 -0.00006 2.09326 A18 2.09934 0.00006 0.00036 0.00008 0.00041 2.09975 A19 2.13596 0.00016 -0.00207 -0.00198 -0.00584 2.13012 A20 1.99151 -0.00022 0.00311 -0.00038 0.00265 1.99416 A21 1.96148 0.00001 0.00108 -0.00028 0.00088 1.96236 A22 1.89765 0.00017 -0.00280 0.00107 -0.00181 1.89584 A23 1.90054 0.00006 -0.00169 -0.00045 -0.00211 1.89843 A24 1.82502 0.00016 -0.00453 -0.00178 -0.00632 1.81869 A25 1.87963 -0.00018 0.00457 0.00190 0.00655 1.88618 A26 2.04271 -0.00018 0.00187 0.00013 0.00059 2.04330 A27 1.92262 0.00009 0.00094 0.00047 0.00180 1.92442 A28 1.92253 -0.00001 -0.00012 -0.00116 -0.00099 1.92154 A29 1.81862 0.00000 -0.00241 -0.00245 -0.00456 1.81406 A30 1.86703 0.00017 0.00076 0.00229 0.00361 1.87064 A31 1.88198 -0.00007 -0.00138 0.00080 -0.00065 1.88133 A32 1.63259 0.00012 -0.00444 -0.00195 -0.00735 1.62525 A33 1.95802 0.00006 -0.00062 0.00033 -0.00015 1.95787 A34 1.85694 0.00012 0.00141 0.00171 0.00316 1.86010 D1 -0.03856 -0.00002 -0.00228 0.00183 -0.00043 -0.03899 D2 -3.10289 -0.00002 0.00224 -0.00089 0.00140 -3.10149 D3 3.10797 -0.00004 -0.00024 0.00125 0.00101 3.10898 D4 0.04364 -0.00004 0.00428 -0.00147 0.00284 0.04648 D5 0.03015 0.00001 -0.00048 0.00088 0.00041 0.03056 D6 -3.12687 0.00000 0.00033 -0.00050 -0.00018 -3.12706 D7 -3.11641 0.00003 -0.00253 0.00147 -0.00104 -3.11745 D8 0.00975 0.00002 -0.00173 0.00008 -0.00163 0.00811 D9 0.01448 0.00000 0.00236 -0.00211 0.00021 0.01469 D10 3.13601 0.00002 0.00346 0.00221 0.00578 -3.14140 D11 3.08105 0.00001 -0.00199 0.00025 -0.00182 3.07924 D12 -0.08060 0.00003 -0.00089 0.00457 0.00375 -0.07685 D13 -1.97621 0.00023 -0.01184 0.01190 0.00003 -1.97618 D14 0.19856 0.00016 -0.01071 0.01075 0.00003 0.19859 D15 2.27768 0.00005 -0.00621 0.01365 0.00754 2.28522 D16 1.24216 0.00022 -0.00731 0.00938 0.00208 1.24425 D17 -2.86625 0.00014 -0.00619 0.00823 0.00209 -2.86417 D18 -0.78713 0.00003 -0.00169 0.01113 0.00960 -0.77754 D19 0.01785 0.00002 0.00028 -0.00031 0.00001 0.01786 D20 -3.12139 0.00001 -0.00177 0.00163 -0.00012 -3.12150 D21 -3.10399 0.00001 -0.00086 -0.00467 -0.00554 -3.10953 D22 0.03996 0.00000 -0.00291 -0.00273 -0.00567 0.03430 D23 0.50431 -0.00020 -0.00389 -0.03477 -0.03891 0.46540 D24 -1.56796 -0.00014 -0.00274 -0.03198 -0.03471 -1.60267 D25 2.64130 -0.00011 -0.00157 -0.03254 -0.03440 2.60690 D26 -2.65733 -0.00019 -0.00276 -0.03040 -0.03332 -2.69065 D27 1.55358 -0.00013 -0.00162 -0.02761 -0.02911 1.52447 D28 -0.52034 -0.00010 -0.00044 -0.02817 -0.02881 -0.54915 D29 -0.02645 -0.00002 -0.00307 0.00302 -0.00006 -0.02651 D30 3.13356 -0.00002 0.00063 -0.00010 0.00052 3.13408 D31 3.11278 -0.00001 -0.00101 0.00108 0.00007 3.11285 D32 -0.01040 -0.00001 0.00269 -0.00204 0.00064 -0.00975 D33 0.00247 0.00000 0.00317 -0.00329 -0.00014 0.00233 D34 -3.12364 0.00002 0.00236 -0.00190 0.00046 -3.12317 D35 3.12557 0.00000 -0.00054 -0.00016 -0.00072 3.12485 D36 -0.00054 0.00001 -0.00135 0.00123 -0.00012 -0.00066 D37 0.09898 0.00007 0.01472 0.04777 0.06236 0.16133 D38 2.22629 0.00007 0.01527 0.04659 0.06157 2.28786 D39 -2.06644 0.00007 0.01298 0.04734 0.06028 -2.00617 D40 -0.80000 -0.00003 -0.01463 -0.02956 -0.04387 -0.84387 D41 1.10778 0.00017 -0.01525 -0.02850 -0.04375 1.06403 D42 1.11629 -0.00001 0.00853 -0.00187 0.00639 1.12269 D43 -0.87979 -0.00014 0.01042 -0.00188 0.00851 -0.87129 D44 -1.01742 0.00007 0.00889 -0.00097 0.00776 -1.00966 D45 -3.01351 -0.00006 0.01079 -0.00098 0.00987 -3.00363 D46 -3.03722 0.00000 0.01090 -0.00044 0.01033 -3.02689 D47 1.24988 -0.00013 0.01280 -0.00045 0.01245 1.26232 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.066449 0.001800 NO RMS Displacement 0.014148 0.001200 NO Predicted change in Energy=-7.720265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600657 -1.386786 0.643459 2 6 0 -0.552749 -0.460570 0.653673 3 6 0 -0.731650 0.788104 0.033126 4 6 0 -1.957071 1.089748 -0.567155 5 6 0 -3.009421 0.174849 -0.538538 6 6 0 -2.830132 -1.068507 0.067755 7 1 0 -1.450780 -2.363597 1.096880 8 1 0 -2.089582 2.048393 -1.063737 9 1 0 -3.958534 0.426607 -1.003624 10 1 0 -3.638647 -1.794283 0.079917 11 8 0 1.737141 1.328163 0.102463 12 6 0 0.789551 -0.802492 1.221795 13 1 0 1.050425 -0.243991 2.129222 14 1 0 0.897257 -1.872166 1.423648 15 6 0 0.369202 1.818706 0.018233 16 1 0 0.274630 2.489073 0.883801 17 1 0 0.299991 2.430376 -0.888071 18 8 0 1.696660 -0.882692 -1.324339 19 16 0 2.107563 -0.308820 -0.017156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398604 0.000000 3 C 2.420295 1.405800 0.000000 4 C 2.779539 2.421989 1.397492 0.000000 5 C 2.412558 2.803634 2.427163 1.394739 0.000000 6 C 1.394398 2.428860 2.802112 2.413174 1.394872 7 H 1.087296 2.150443 3.403225 3.866644 3.398185 8 H 3.867042 3.406794 2.153001 1.087728 2.152232 9 H 3.400126 3.890127 3.408564 2.153163 1.086509 10 H 2.153377 3.410389 3.888643 3.400593 2.157752 11 O 4.336418 2.957531 2.528121 3.761972 4.926546 12 C 2.527641 1.497145 2.501397 3.784819 4.299553 13 H 3.246800 2.189593 2.938474 4.253745 4.875933 14 H 2.661553 2.165175 3.415249 4.569838 4.827274 15 C 3.813978 2.539464 1.508057 2.507111 3.798335 16 H 4.312395 3.072118 2.151637 3.007304 4.261885 17 H 4.530869 3.385514 2.147077 2.644731 4.020172 18 O 3.872808 3.024989 3.245144 4.220616 4.887032 19 S 3.917821 2.747781 3.044158 4.333560 5.166168 6 7 8 9 10 6 C 0.000000 7 H 2.153827 0.000000 8 H 3.397609 4.953987 0.000000 9 H 2.157894 4.299556 2.475234 0.000000 10 H 1.086552 2.478930 4.298104 2.491734 0.000000 11 O 5.158024 4.978031 4.064795 5.871706 6.216853 12 C 3.808501 2.733448 4.651947 5.385860 4.679367 13 H 4.470816 3.437221 5.030870 5.945931 5.347004 14 H 4.046942 2.421066 5.520785 5.895313 4.731395 15 C 4.309778 4.686947 2.696114 4.659552 5.396327 16 H 4.791852 5.154692 3.094608 5.073047 5.857226 17 H 4.790976 5.476076 2.426279 4.707810 5.856416 18 O 4.739652 4.238132 4.795290 5.813634 5.591818 19 S 4.996515 4.257345 4.926236 6.189628 5.935903 11 12 13 14 15 11 O 0.000000 12 C 2.586604 0.000000 13 H 2.655372 1.096997 0.000000 14 H 3.562729 1.093868 1.781081 0.000000 15 C 1.455673 2.914779 3.029036 3.984541 0.000000 16 H 2.024140 3.348699 3.102027 4.438412 1.098883 17 H 2.064322 3.891354 4.101151 4.920633 1.095589 18 O 2.631593 2.704086 3.571084 3.028124 3.295785 19 S 1.682627 1.875065 2.393466 2.446386 2.747638 16 17 18 19 16 H 0.000000 17 H 1.773025 0.000000 18 O 4.273974 3.621800 0.000000 19 S 3.464040 3.395438 1.485563 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 1.631258 -1.403107 -0.318304 2 6 0 0.524894 -0.571305 -0.518695 3 6 0 0.627099 0.796390 -0.210091 4 6 0 1.835379 1.304877 0.274145 5 6 0 2.945091 0.475257 0.434043 6 6 0 2.842276 -0.883970 0.138069 7 1 0 1.541682 -2.466154 -0.528350 8 1 0 1.909197 2.359312 0.530795 9 1 0 3.879742 0.886719 0.805028 10 1 0 3.696446 -1.541253 0.275790 11 8 0 -1.872274 1.152106 -0.344241 12 6 0 -0.797088 -1.118565 -0.959507 13 1 0 -1.101965 -0.804738 -1.965471 14 1 0 -0.836287 -2.210339 -0.904363 15 6 0 -0.538707 1.732087 -0.409091 16 1 0 -0.495872 2.186149 -1.408860 17 1 0 -0.501718 2.541674 0.328146 18 8 0 -1.674522 -0.657314 1.556331 19 16 0 -2.133629 -0.431230 0.161697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9783814 0.7812702 0.6641817 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 709.0091275702 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004269 0.000011 -0.000700 Ang= 0.50 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) = -858.246863080 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -0.000711002 0.000026688 0.000253864 2 6 -0.001312841 0.000636949 -0.000899601 3 6 -0.000126091 -0.001482986 0.000365889 4 6 -0.000950355 -0.000373139 0.000054515 5 6 0.000416408 0.000864412 -0.000221634 6 6 0.000439621 -0.000673960 0.000445829 7 1 0.000181617 -0.000050414 -0.000063955 8 1 0.000181388 0.000084084 -0.000032996 9 1 0.000054167 0.000008647 0.000075510 10 1 0.000112407 0.000059271 0.000016953 11 8 -0.001015768 -0.000048290 -0.000207019 12 6 0.002696305 0.000792931 -0.000554443 13 1 -0.000553214 -0.000216924 -0.000109240 14 1 0.000159212 -0.000114079 -0.000679076 15 6 0.002162366 0.001093796 0.000207769 16 1 -0.000038100 -0.000158273 -0.000517569 17 1 0.000072660 -0.000299077 0.000213035 18 8 -0.000188406 -0.000667568 -0.001317938 19 16 -0.001580374 0.000517934 0.002970107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970107 RMS 0.000828532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171656 RMS 0.000394237 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= 1.96D-06 DEPred=-7.72D-06 R=-2.53D-01 Trust test=-2.53D-01 RLast= 1.52D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.01079 0.01494 0.01539 0.01693 Eigenvalues --- 0.02087 0.02096 0.02110 0.02122 0.02130 Eigenvalues --- 0.02140 0.04469 0.05728 0.06452 0.07506 Eigenvalues --- 0.08521 0.09364 0.11908 0.12454 0.12914 Eigenvalues --- 0.15995 0.15998 0.16015 0.16084 0.17581 Eigenvalues --- 0.20118 0.21996 0.22316 0.22697 0.24400 Eigenvalues --- 0.24638 0.26876 0.32041 0.32544 0.32719 Eigenvalues --- 0.33008 0.33494 0.34318 0.34896 0.34956 Eigenvalues --- 0.35027 0.35102 0.37125 0.40312 0.41362 Eigenvalues --- 0.42796 0.44453 0.45783 0.45898 0.48539 Eigenvalues --- 0.81139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.02773155D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.67760 -3.83602 0.00000 2.53696 -0.37854 Iteration 1 RMS(Cart)= 0.01298554 RMS(Int)= 0.00064609 Iteration 2 RMS(Cart)= 0.00010508 RMS(Int)= 0.00064033 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64298 0.00000 -0.00041 0.00105 0.00070 2.64368 R2 2.63503 -0.00059 0.00016 -0.00114 -0.00110 2.63393 R3 2.05469 0.00004 -0.00005 -0.00007 -0.00012 2.05458 R4 2.65658 -0.00070 -0.00102 -0.00020 -0.00118 2.65539 R5 2.82919 0.00074 0.00115 0.00145 0.00207 2.83127 R6 2.64088 0.00022 0.00019 0.00037 0.00068 2.64156 R7 2.84981 0.00135 -0.00109 0.00257 0.00181 2.85162 R8 2.63568 -0.00053 -0.00025 -0.00057 -0.00088 2.63480 R9 2.05551 0.00007 -0.00003 -0.00005 -0.00007 2.05543 R10 2.63593 0.00063 0.00077 -0.00059 0.00000 2.63592 R11 2.05320 -0.00008 0.00002 -0.00019 -0.00017 2.05304 R12 2.05329 -0.00012 -0.00003 -0.00013 -0.00015 2.05313 R13 2.75082 -0.00129 -0.00079 -0.00095 -0.00111 2.74971 R14 3.17970 -0.00043 -0.00162 0.00060 -0.00068 3.17902 R15 2.07302 -0.00033 0.00047 -0.00046 0.00001 2.07304 R16 2.06711 0.00000 0.00027 -0.00058 -0.00031 2.06680 R17 3.54336 -0.00217 -0.00636 0.00240 -0.00449 3.53887 R18 2.07659 -0.00050 0.00039 -0.00129 -0.00090 2.07569 R19 2.07036 -0.00035 -0.00006 -0.00083 -0.00089 2.06947 R20 2.80731 0.00147 -0.00050 -0.00107 -0.00157 2.80574 A1 2.10888 -0.00019 -0.00150 0.00229 0.00094 2.10982 A2 2.08131 -0.00005 0.00046 -0.00119 -0.00080 2.08051 A3 2.09298 0.00024 0.00104 -0.00111 -0.00015 2.09284 A4 2.08249 0.00045 0.00097 -0.00135 -0.00036 2.08212 A5 2.12150 0.00000 0.00297 -0.00454 -0.00225 2.11925 A6 2.07654 -0.00045 -0.00379 0.00616 0.00303 2.07957 A7 2.08624 -0.00019 0.00083 -0.00120 -0.00069 2.08555 A8 2.11587 0.00014 -0.00657 0.00759 0.00248 2.11835 A9 2.08099 0.00006 0.00563 -0.00631 -0.00177 2.07922 A10 2.10739 -0.00004 -0.00125 0.00192 0.00094 2.10832 A11 2.08651 -0.00017 0.00020 -0.00111 -0.00105 2.08546 A12 2.08929 0.00021 0.00105 -0.00081 0.00011 2.08940 A13 2.09053 0.00006 0.00027 -0.00057 -0.00034 2.09019 A14 2.09246 -0.00004 0.00019 0.00022 0.00043 2.09289 A15 2.10004 -0.00002 -0.00043 0.00029 -0.00012 2.09992 A16 2.09007 -0.00010 0.00072 -0.00114 -0.00051 2.08956 A17 2.09326 0.00001 -0.00002 0.00032 0.00034 2.09360 A18 2.09975 0.00008 -0.00071 0.00085 0.00019 2.09993 A19 2.13012 0.00011 0.00522 -0.00590 0.00322 2.13334 A20 1.99416 -0.00039 -0.00301 0.00137 -0.00145 1.99272 A21 1.96236 0.00001 0.00001 -0.00226 -0.00244 1.95992 A22 1.89584 0.00029 0.00093 0.00517 0.00629 1.90213 A23 1.89843 0.00024 -0.00051 -0.00130 -0.00185 1.89658 A24 1.81869 0.00022 0.00723 -0.00499 0.00227 1.82097 A25 1.88618 -0.00037 -0.00431 0.00198 -0.00251 1.88367 A26 2.04330 -0.00020 -0.00400 0.00239 0.00147 2.04477 A27 1.92442 0.00011 -0.00108 0.00172 -0.00024 1.92418 A28 1.92154 -0.00002 0.00189 -0.00239 -0.00109 1.92045 A29 1.81406 -0.00001 0.00619 -0.00528 0.00025 1.81431 A30 1.87064 0.00016 -0.00298 0.00473 0.00050 1.87114 A31 1.88133 -0.00004 0.00035 -0.00150 -0.00099 1.88034 A32 1.62525 0.00041 0.00562 -0.00491 0.00282 1.62807 A33 1.95787 0.00003 0.00132 -0.00366 -0.00262 1.95526 A34 1.86010 0.00009 -0.00201 0.00209 -0.00003 1.86006 D1 -0.03899 -0.00004 0.00024 -0.00036 -0.00014 -0.03914 D2 -3.10149 -0.00001 -0.00203 -0.00458 -0.00673 -3.10822 D3 3.10898 -0.00008 -0.00017 0.00051 0.00034 3.10932 D4 0.04648 -0.00005 -0.00244 -0.00371 -0.00624 0.04024 D5 0.03056 0.00002 0.00098 -0.00217 -0.00121 0.02935 D6 -3.12706 0.00001 0.00013 -0.00014 0.00000 -3.12706 D7 -3.11745 0.00006 0.00140 -0.00304 -0.00170 -3.11915 D8 0.00811 0.00005 0.00055 -0.00101 -0.00049 0.00762 D9 0.01469 0.00001 -0.00025 0.00075 0.00058 0.01527 D10 -3.14140 0.00006 -0.00360 0.00704 0.00321 -3.13819 D11 3.07924 -0.00001 0.00222 0.00438 0.00678 3.08602 D12 -0.07685 0.00005 -0.00114 0.01067 0.00941 -0.06744 D13 -1.97618 0.00035 -0.00383 0.02410 0.02036 -1.95582 D14 0.19859 0.00037 -0.00694 0.02156 0.01466 0.21325 D15 2.28522 0.00011 -0.01166 0.02607 0.01419 2.29941 D16 1.24425 0.00035 -0.00625 0.02022 0.01393 1.25818 D17 -2.86417 0.00037 -0.00937 0.01769 0.00823 -2.85594 D18 -0.77754 0.00010 -0.01409 0.02219 0.00776 -0.76978 D19 0.01786 0.00004 -0.00095 0.00134 0.00030 0.01816 D20 -3.12150 0.00003 -0.00010 -0.00062 -0.00078 -3.12228 D21 -3.10953 -0.00001 0.00263 -0.00495 -0.00231 -3.11183 D22 0.03430 -0.00002 0.00347 -0.00691 -0.00339 0.03091 D23 0.46540 -0.00029 0.04480 -0.06984 -0.02448 0.44092 D24 -1.60267 -0.00022 0.04025 -0.06588 -0.02564 -1.62831 D25 2.60690 -0.00024 0.03933 -0.06360 -0.02360 2.58330 D26 -2.69065 -0.00024 0.04133 -0.06352 -0.02184 -2.71249 D27 1.52447 -0.00018 0.03679 -0.05956 -0.02301 1.50146 D28 -0.54915 -0.00019 0.03586 -0.05729 -0.02097 -0.57011 D29 -0.02651 -0.00005 0.00220 -0.00388 -0.00166 -0.02817 D30 3.13408 -0.00004 0.00019 -0.00050 -0.00029 3.13379 D31 3.11285 -0.00005 0.00134 -0.00192 -0.00058 3.11227 D32 -0.00975 -0.00003 -0.00066 0.00146 0.00080 -0.00896 D33 0.00233 0.00002 -0.00220 0.00427 0.00209 0.00443 D34 -3.12317 0.00003 -0.00135 0.00224 0.00088 -3.12229 D35 3.12485 0.00000 -0.00018 0.00087 0.00072 3.12557 D36 -0.00066 0.00002 0.00068 -0.00116 -0.00049 -0.00115 D37 0.16133 -0.00006 -0.07503 0.09253 0.01791 0.17924 D38 2.28786 -0.00005 -0.07419 0.09219 0.01868 2.30654 D39 -2.00617 -0.00003 -0.07231 0.09007 0.01789 -1.98828 D40 -0.84387 0.00004 0.05354 -0.05411 -0.00120 -0.84507 D41 1.06403 0.00032 0.05421 -0.05476 -0.00050 1.06353 D42 1.12269 0.00000 -0.00815 -0.00565 -0.01323 1.10946 D43 -0.87129 -0.00019 -0.01107 -0.00045 -0.01143 -0.88272 D44 -1.00966 0.00019 -0.00928 -0.00712 -0.01605 -1.02571 D45 -3.00363 -0.00001 -0.01220 -0.00192 -0.01426 -3.01789 D46 -3.02689 -0.00004 -0.01013 -0.00410 -0.01395 -3.04084 D47 1.26232 -0.00023 -0.01306 0.00110 -0.01216 1.25017 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.060186 0.001800 NO RMS Displacement 0.012985 0.001200 NO Predicted change in Energy=-4.316714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601633 -1.387191 0.639800 2 6 0 -0.552289 -0.462023 0.648047 3 6 0 -0.732579 0.787704 0.031449 4 6 0 -1.961112 1.091332 -0.562271 5 6 0 -3.014336 0.178250 -0.530652 6 6 0 -2.833038 -1.067274 0.070569 7 1 0 -1.450409 -2.364905 1.090673 8 1 0 -2.094705 2.051606 -1.055317 9 1 0 -3.965408 0.432055 -0.990387 10 1 0 -3.641928 -1.792477 0.084526 11 8 0 1.736348 1.332209 0.113117 12 6 0 0.789277 -0.807554 1.218605 13 1 0 1.041076 -0.262144 2.136507 14 1 0 0.896089 -1.879447 1.407874 15 6 0 0.369000 1.818788 0.008873 16 1 0 0.265967 2.503860 0.861259 17 1 0 0.306211 2.414851 -0.907670 18 8 0 1.728509 -0.875304 -1.313367 19 16 0 2.118157 -0.302227 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398974 0.000000 3 C 2.419816 1.405173 0.000000 4 C 2.777998 2.421273 1.397852 0.000000 5 C 2.411699 2.803740 2.427717 1.394274 0.000000 6 C 1.393817 2.429326 2.802570 2.412534 1.394871 7 H 1.087235 2.150232 3.402378 3.865050 3.397381 8 H 3.865471 3.405705 2.152649 1.087689 2.151850 9 H 3.399204 3.890144 3.409079 2.152935 1.086421 10 H 2.152995 3.410796 3.889018 3.399977 2.157796 11 O 4.337586 2.956904 2.529576 3.766349 4.931030 12 C 2.527340 1.498242 2.504043 3.787074 4.301068 13 H 3.238792 2.189584 2.946065 4.257750 4.873813 14 H 2.659111 2.164307 3.414790 4.568435 4.825290 15 C 3.815726 2.541538 1.509013 2.506954 3.798607 16 H 4.321718 3.084066 2.151945 2.996924 4.255146 17 H 4.526594 3.381372 2.146774 2.647972 4.021264 18 O 3.894449 3.036443 3.260533 4.247953 4.921098 19 S 3.927301 2.752662 3.052155 4.347215 5.182146 6 7 8 9 10 6 C 0.000000 7 H 2.153165 0.000000 8 H 3.397082 4.952369 0.000000 9 H 2.157748 4.298722 2.475215 0.000000 10 H 1.086470 2.478459 4.297687 2.491710 0.000000 11 O 5.161261 4.977920 4.069366 5.876905 6.220155 12 C 3.808754 2.730916 4.654339 5.387328 4.678866 13 H 4.463753 3.423867 5.037291 5.943421 5.336953 14 H 4.044057 2.417093 5.519541 5.893118 4.727833 15 C 4.311172 4.688691 2.693798 4.659253 5.397639 16 H 4.793956 5.167538 3.074177 5.062163 5.859477 17 H 4.789262 5.470388 2.432724 4.710101 5.854388 18 O 4.770727 4.254860 4.821863 5.850999 5.624669 19 S 5.010454 4.263741 4.939821 6.207192 5.950346 11 12 13 14 15 11 O 0.000000 12 C 2.587979 0.000000 13 H 2.668234 1.097004 0.000000 14 H 3.563308 1.093703 1.779774 0.000000 15 C 1.455083 2.921944 3.051032 3.988981 0.000000 16 H 2.023488 3.371500 3.142902 4.461975 1.098409 17 H 2.063834 3.890796 4.119872 4.914335 1.095118 18 O 2.628313 2.701412 3.570736 3.017677 3.294649 19 S 1.682266 1.872689 2.393236 2.442125 2.749243 16 17 18 19 16 H 0.000000 17 H 1.771624 0.000000 18 O 4.276304 3.607304 0.000000 19 S 3.470877 3.389544 1.484733 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 1.633951 -1.406100 -0.308150 2 6 0 0.527243 -0.573894 -0.507541 3 6 0 0.632670 0.794466 -0.205898 4 6 0 1.844756 1.302918 0.269826 5 6 0 2.954177 0.473275 0.427545 6 6 0 2.847620 -0.887447 0.139884 7 1 0 1.541618 -2.469812 -0.513261 8 1 0 1.921021 2.358590 0.520441 9 1 0 3.891311 0.885105 0.791532 10 1 0 3.701309 -1.545416 0.276667 11 8 0 -1.866835 1.154597 -0.352651 12 6 0 -0.794720 -1.124343 -0.948165 13 1 0 -1.089850 -0.826791 -1.961959 14 1 0 -0.834173 -2.215082 -0.878044 15 6 0 -0.532679 1.733524 -0.398904 16 1 0 -0.482085 2.203365 -1.390464 17 1 0 -0.499591 2.531453 0.350428 18 8 0 -1.703376 -0.649996 1.551229 19 16 0 -2.141625 -0.427039 0.150279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9850617 0.7778205 0.6605409 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 708.5878597417 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= 4.11D-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 0.001004 0.001226 0.001013 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) = -858.246922442 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000352528 -0.000103094 0.000444791 2 6 -0.001033699 0.000420232 -0.000740939 3 6 0.000198584 -0.001374463 0.000168579 4 6 -0.000685428 -0.000057125 0.000090215 5 6 0.000368101 0.000746182 -0.000362495 6 6 0.000261375 -0.000603211 0.000440754 7 1 0.000173716 -0.000108804 -0.000044791 8 1 0.000122072 0.000119440 -0.000098632 9 1 0.000011713 0.000067279 0.000050319 10 1 0.000080830 0.000016575 0.000018155 11 8 -0.000974284 0.000220215 0.000460474 12 6 0.002279650 0.000829403 -0.000360242 13 1 -0.000507045 -0.000045399 -0.000153946 14 1 0.000221474 -0.000264647 -0.000620420 15 6 0.001958160 0.000565464 0.000176140 16 1 0.000033171 -0.000083368 -0.000258656 17 1 0.000027869 -0.000137613 -0.000130705 18 8 -0.000396337 -0.001263931 -0.002151948 19 16 -0.001787395 0.001056866 0.003073346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073346 RMS 0.000822525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002494333 RMS 0.000427779 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -5.94D-05 DEPred=-4.32D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 4.2426D-01 2.4979D-01 Trust test= 1.38D+00 RLast= 8.33D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00874 0.01479 0.01603 0.01782 Eigenvalues --- 0.02085 0.02094 0.02112 0.02126 0.02135 Eigenvalues --- 0.02164 0.04490 0.05855 0.06531 0.07450 Eigenvalues --- 0.08235 0.09411 0.12383 0.12933 0.13112 Eigenvalues --- 0.15982 0.15998 0.16020 0.16085 0.17284 Eigenvalues --- 0.20110 0.21999 0.22411 0.23419 0.24412 Eigenvalues --- 0.24940 0.27791 0.31900 0.32513 0.32803 Eigenvalues --- 0.33041 0.33392 0.33636 0.34908 0.34931 Eigenvalues --- 0.35019 0.35068 0.37108 0.40419 0.41410 Eigenvalues --- 0.43033 0.44769 0.45817 0.46337 0.50231 Eigenvalues --- 1.22702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.23671563D-05. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.10757811 RMS(Int)= 0.12342256 Iteration 2 RMS(Cart)= 0.07212810 RMS(Int)= 0.05858693 Iteration 3 RMS(Cart)= 0.05333040 RMS(Int)= 0.01474246 Iteration 4 RMS(Cart)= 0.00914992 RMS(Int)= 0.01244446 Iteration 5 RMS(Cart)= 0.00019655 RMS(Int)= 0.01244347 Iteration 6 RMS(Cart)= 0.00000293 RMS(Int)= 0.01244347 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.01244347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64368 -0.00007 0.00000 0.00950 0.00800 2.65168 R2 2.63393 -0.00029 0.00000 -0.00718 -0.00408 2.62985 R3 2.05458 0.00010 0.00000 -0.00058 -0.00058 2.05400 R4 2.65539 -0.00049 0.00000 -0.00222 -0.00605 2.64935 R5 2.83127 0.00030 0.00000 0.00697 0.01825 2.84952 R6 2.64156 0.00016 0.00000 0.00535 0.00227 2.64382 R7 2.85162 0.00097 0.00000 0.01090 0.00068 2.85230 R8 2.63480 -0.00035 0.00000 -0.00513 -0.00362 2.63118 R9 2.05543 0.00014 0.00000 -0.00009 -0.00009 2.05534 R10 2.63592 0.00081 0.00000 -0.00444 0.00027 2.63620 R11 2.05304 -0.00002 0.00000 -0.00076 -0.00076 2.05228 R12 2.05313 -0.00007 0.00000 -0.00042 -0.00042 2.05271 R13 2.74971 -0.00154 0.00000 -0.00326 -0.01429 2.73542 R14 3.17902 -0.00036 0.00000 0.00059 -0.00152 3.17750 R15 2.07304 -0.00027 0.00000 0.00036 0.00036 2.07340 R16 2.06680 0.00017 0.00000 -0.00231 -0.00231 2.06449 R17 3.53887 -0.00212 0.00000 0.01863 0.02749 3.56635 R18 2.07569 -0.00026 0.00000 -0.00769 -0.00769 2.06801 R19 2.06947 0.00003 0.00000 -0.00170 -0.00170 2.06778 R20 2.80574 0.00249 0.00000 -0.02259 -0.02259 2.78315 A1 2.10982 -0.00033 0.00000 0.01955 0.01531 2.12513 A2 2.08051 0.00004 0.00000 -0.01033 -0.00823 2.07228 A3 2.09284 0.00029 0.00000 -0.00929 -0.00721 2.08563 A4 2.08212 0.00052 0.00000 -0.01446 -0.01502 2.06711 A5 2.11925 -0.00005 0.00000 -0.03845 -0.02037 2.09888 A6 2.07957 -0.00048 0.00000 0.05552 0.03726 2.11683 A7 2.08555 -0.00008 0.00000 -0.00658 0.00257 2.08812 A8 2.11835 0.00024 0.00000 0.06076 0.02039 2.13874 A9 2.07922 -0.00016 0.00000 -0.05352 -0.02425 2.05497 A10 2.10832 -0.00015 0.00000 0.01562 0.00833 2.11665 A11 2.08546 -0.00005 0.00000 -0.00711 -0.00348 2.08199 A12 2.08940 0.00020 0.00000 -0.00851 -0.00487 2.08453 A13 2.09019 0.00009 0.00000 -0.00667 -0.00608 2.08411 A14 2.09289 -0.00010 0.00000 0.00254 0.00220 2.09509 A15 2.09992 0.00001 0.00000 0.00390 0.00356 2.10348 A16 2.08956 -0.00006 0.00000 -0.00769 -0.00547 2.08409 A17 2.09360 -0.00002 0.00000 0.00253 0.00141 2.09501 A18 2.09993 0.00007 0.00000 0.00523 0.00411 2.10404 A19 2.13334 -0.00019 0.00000 -0.03995 -0.10155 2.03179 A20 1.99272 -0.00026 0.00000 0.00666 0.00478 1.99750 A21 1.95992 0.00007 0.00000 -0.01524 -0.01156 1.94836 A22 1.90213 -0.00002 0.00000 0.04150 0.03613 1.93826 A23 1.89658 0.00025 0.00000 -0.02106 -0.02149 1.87509 A24 1.82097 0.00027 0.00000 -0.03279 -0.03406 1.78691 A25 1.88367 -0.00029 0.00000 0.02156 0.02590 1.90957 A26 2.04477 -0.00019 0.00000 0.01244 -0.05106 1.99370 A27 1.92418 0.00010 0.00000 0.01104 0.03083 1.95501 A28 1.92045 -0.00002 0.00000 -0.01967 -0.00862 1.91183 A29 1.81431 -0.00002 0.00000 -0.03668 -0.01551 1.79881 A30 1.87114 0.00011 0.00000 0.04067 0.05981 1.93095 A31 1.88034 0.00002 0.00000 -0.00940 -0.01285 1.86749 A32 1.62807 0.00051 0.00000 -0.03513 -0.06669 1.56138 A33 1.95526 0.00034 0.00000 -0.01925 -0.01543 1.93982 A34 1.86006 0.00011 0.00000 0.02625 0.02155 1.88161 D1 -0.03914 -0.00002 0.00000 -0.00233 -0.00341 -0.04255 D2 -3.10822 0.00002 0.00000 -0.04691 -0.04716 3.12780 D3 3.10932 -0.00007 0.00000 0.00928 0.00868 3.11800 D4 0.04024 -0.00004 0.00000 -0.03531 -0.03508 0.00516 D5 0.02935 0.00002 0.00000 -0.00648 -0.00622 0.02313 D6 -3.12706 -0.00001 0.00000 -0.00152 -0.00119 -3.12824 D7 -3.11915 0.00008 0.00000 -0.01817 -0.01840 -3.13756 D8 0.00762 0.00005 0.00000 -0.01321 -0.01337 -0.00574 D9 0.01527 0.00000 0.00000 0.00298 0.00429 0.01957 D10 -3.13819 -0.00002 0.00000 0.06851 0.07333 -3.06485 D11 3.08602 -0.00002 0.00000 0.04267 0.04607 3.13209 D12 -0.06744 -0.00003 0.00000 0.10821 0.11511 0.04767 D13 -1.95582 0.00023 0.00000 0.20672 0.20736 -1.74846 D14 0.21325 0.00041 0.00000 0.17093 0.17286 0.38611 D15 2.29941 0.00007 0.00000 0.21596 0.22289 2.52230 D16 1.25818 0.00022 0.00000 0.16503 0.16455 1.42273 D17 -2.85594 0.00040 0.00000 0.12924 0.13004 -2.72590 D18 -0.76978 0.00006 0.00000 0.17427 0.18008 -0.58970 D19 0.01816 0.00001 0.00000 0.00482 0.00422 0.02239 D20 -3.12228 0.00003 0.00000 -0.00323 -0.00325 -3.12553 D21 -3.11183 0.00002 0.00000 -0.06001 -0.06183 3.10953 D22 0.03091 0.00004 0.00000 -0.06807 -0.06930 -0.03839 D23 0.44092 -0.00015 0.00000 -0.57935 -0.57518 -0.13426 D24 -1.62831 -0.00007 0.00000 -0.54816 -0.54276 -2.17107 D25 2.58330 -0.00016 0.00000 -0.53121 -0.54049 2.04281 D26 -2.71249 -0.00016 0.00000 -0.51374 -0.50721 3.06348 D27 1.50146 -0.00009 0.00000 -0.48255 -0.47479 1.02667 D28 -0.57011 -0.00017 0.00000 -0.46559 -0.47252 -1.04264 D29 -0.02817 0.00001 0.00000 -0.01382 -0.01406 -0.04223 D30 3.13379 -0.00003 0.00000 -0.00055 -0.00036 3.13343 D31 3.11227 -0.00001 0.00000 -0.00575 -0.00658 3.10570 D32 -0.00896 -0.00005 0.00000 0.00752 0.00713 -0.00183 D33 0.00443 -0.00003 0.00000 0.01458 0.01497 0.01940 D34 -3.12229 0.00001 0.00000 0.00962 0.00993 -3.11236 D35 3.12557 0.00000 0.00000 0.00124 0.00119 3.12676 D36 -0.00115 0.00004 0.00000 -0.00372 -0.00386 -0.00501 D37 0.17924 0.00003 0.00000 0.73975 0.72427 0.90351 D38 2.30654 0.00004 0.00000 0.73366 0.72213 3.02867 D39 -1.98828 0.00010 0.00000 0.72327 0.72491 -1.26336 D40 -0.84507 -0.00028 0.00000 -0.41810 -0.39659 -1.24166 D41 1.06353 0.00014 0.00000 -0.40897 -0.40414 0.65939 D42 1.10946 0.00031 0.00000 -0.06364 -0.07486 1.03459 D43 -0.88272 -0.00026 0.00000 -0.03599 -0.03880 -0.92152 D44 -1.02571 0.00048 0.00000 -0.07443 -0.07920 -1.10491 D45 -3.01789 -0.00009 0.00000 -0.04678 -0.04314 -3.06103 D46 -3.04084 0.00019 0.00000 -0.04414 -0.04923 -3.09007 D47 1.25017 -0.00037 0.00000 -0.01650 -0.01316 1.23700 Item Value Threshold Converged? Maximum Force 0.002494 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.961332 0.001800 NO RMS Displacement 0.223535 0.001200 NO Predicted change in Energy=-1.719412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622794 -1.395858 0.618131 2 6 0 -0.546238 -0.495912 0.607139 3 6 0 -0.738426 0.767891 0.031467 4 6 0 -1.991173 1.106928 -0.491050 5 6 0 -3.064225 0.221911 -0.428066 6 6 0 -2.874919 -1.046254 0.121470 7 1 0 -1.472711 -2.384912 1.043178 8 1 0 -2.129801 2.083261 -0.949870 9 1 0 -4.030084 0.508815 -0.833328 10 1 0 -3.692162 -1.761034 0.155211 11 8 0 1.612442 1.387743 0.537543 12 6 0 0.791477 -0.904568 1.170413 13 1 0 0.989501 -0.534570 2.184179 14 1 0 0.905162 -1.990935 1.190430 15 6 0 0.379774 1.770698 -0.117584 16 1 0 0.137041 2.728637 0.352544 17 1 0 0.553256 1.970285 -1.179369 18 8 0 1.991457 -0.477881 -1.239737 19 16 0 2.205621 -0.144134 0.178653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403209 0.000000 3 C 2.409998 1.401974 0.000000 4 C 2.762232 2.421353 1.399052 0.000000 5 C 2.406123 2.815524 2.432818 1.392359 0.000000 6 C 1.391658 2.441619 2.804251 2.406737 1.395016 7 H 1.086931 2.148676 3.391593 3.849105 3.390133 8 H 3.849669 3.403539 2.151544 1.087639 2.147103 9 H 3.395520 3.901487 3.413210 2.152220 1.086018 10 H 2.151728 3.420761 3.890415 3.396501 2.160228 11 O 4.268685 2.865815 2.483326 3.758045 4.915565 12 C 2.524893 1.507899 2.536714 3.814409 4.323254 13 H 3.165187 2.201601 3.052263 4.328486 4.881473 14 H 2.659361 2.163767 3.414044 4.562114 4.824132 15 C 3.818197 2.553476 1.509374 2.490273 3.788967 16 H 4.492105 3.305964 2.171188 2.805510 4.140185 17 H 4.392849 3.237688 2.140168 2.773678 4.087474 18 O 4.166193 3.138658 3.258860 4.351264 5.168021 19 S 4.051754 2.807147 3.085590 4.430207 5.317271 6 7 8 9 10 6 C 0.000000 7 H 2.146564 0.000000 8 H 3.390699 4.936454 0.000000 9 H 2.159696 4.293610 2.470534 0.000000 10 H 1.086248 2.470560 4.294272 2.498722 0.000000 11 O 5.121900 4.899670 4.086627 5.872810 6.180598 12 C 3.816125 2.708165 4.685785 5.409258 4.676236 13 H 4.410253 3.284531 5.138614 5.948969 5.247751 14 H 4.040310 2.414784 5.512799 5.890755 4.718042 15 C 4.311078 4.695548 2.662398 4.642358 5.397055 16 H 4.834780 5.405244 2.692836 4.868145 5.904141 17 H 4.748061 5.292637 2.695223 4.823136 5.807531 18 O 5.085032 4.566063 4.860888 6.115365 5.991317 19 S 5.160327 4.393019 5.003072 6.350941 6.115452 11 12 13 14 15 11 O 0.000000 12 C 2.515789 0.000000 13 H 2.606675 1.097194 0.000000 14 H 3.513114 1.092483 1.765120 0.000000 15 C 1.447521 2.997580 3.314234 4.017066 0.000000 16 H 2.002256 3.781186 3.837981 4.854526 1.094342 17 H 2.099766 3.720619 4.216405 4.629368 1.094221 18 O 2.604405 2.725956 3.567959 3.061875 2.985441 19 S 1.681460 1.887234 2.377714 2.474987 2.662340 16 17 18 19 16 H 0.000000 17 H 1.759286 0.000000 18 O 4.031869 2.839997 0.000000 19 S 3.544301 3.007541 1.472781 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 1.702496 -1.423215 -0.152472 2 6 0 0.551625 -0.645585 -0.351933 3 6 0 0.645508 0.742468 -0.178653 4 6 0 1.875525 1.315621 0.161789 5 6 0 3.020379 0.536666 0.307393 6 6 0 2.930360 -0.847641 0.160217 7 1 0 1.629942 -2.501997 -0.263756 8 1 0 1.938579 2.391324 0.309595 9 1 0 3.966529 1.003573 0.564751 10 1 0 3.806199 -1.475536 0.296558 11 8 0 -1.761904 1.003039 -0.729452 12 6 0 -0.757848 -1.303596 -0.706985 13 1 0 -1.011262 -1.264262 -1.773788 14 1 0 -0.776134 -2.353262 -0.404684 15 6 0 -0.552637 1.655455 -0.274102 16 1 0 -0.406028 2.448679 -1.013620 17 1 0 -0.718086 2.144249 0.690795 18 8 0 -1.933943 -0.281354 1.529677 19 16 0 -2.209713 -0.396705 0.087551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1063052 0.7482333 0.6389876 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 707.9394530848 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998602 0.051724 0.010865 0.000786 Ang= 6.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.247121026 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001702576 -0.001564274 0.003132080 2 6 -0.000934720 -0.000712415 -0.000465178 3 6 -0.002306059 0.001948911 -0.000951041 4 6 -0.001835140 0.000067947 0.000952584 5 6 0.001067291 -0.000116563 -0.002154666 6 6 0.000559295 0.000250701 0.000380926 7 1 0.000263828 -0.000710542 -0.000029347 8 1 0.000206724 0.000668890 -0.000024280 9 1 -0.000395215 0.000245868 0.000280966 10 1 0.000004698 -0.000018366 0.000196648 11 8 0.000615415 0.011049727 -0.006230081 12 6 0.006230229 -0.000304188 -0.002458215 13 1 -0.002522326 0.000985874 -0.000463537 14 1 0.000966935 -0.001724718 -0.002284856 15 6 0.003966049 -0.000923161 0.005633118 16 1 -0.001540696 -0.000400561 0.000986011 17 1 0.003602707 -0.001477161 -0.001887988 18 8 -0.001695764 -0.003016195 -0.017391784 19 16 -0.007955828 -0.004249774 0.022778638 ------------------------------------------------------------------- Cartesian Forces: Max 0.022778638 RMS 0.004677129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017680724 RMS 0.002475911 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.99D-04 DEPred=-1.72D-03 R= 1.15D-01 Trust test= 1.15D-01 RLast= 1.95D+00 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00972 0.01420 0.01619 0.01870 Eigenvalues --- 0.02086 0.02111 0.02116 0.02128 0.02137 Eigenvalues --- 0.02164 0.04781 0.05606 0.06461 0.07352 Eigenvalues --- 0.08710 0.09643 0.12211 0.12720 0.13030 Eigenvalues --- 0.15947 0.15996 0.16021 0.16084 0.16541 Eigenvalues --- 0.18775 0.22006 0.22127 0.22570 0.24279 Eigenvalues --- 0.25786 0.26968 0.32114 0.32510 0.32668 Eigenvalues --- 0.33047 0.33168 0.33727 0.34911 0.34930 Eigenvalues --- 0.35018 0.35087 0.37226 0.40971 0.41489 Eigenvalues --- 0.42873 0.44860 0.45823 0.46389 0.49383 Eigenvalues --- 1.31001 RFO step: Lambda=-9.92285248D-04 EMin= 5.49451882D-04 Quartic linear search produced a step of -0.32437. Iteration 1 RMS(Cart)= 0.02880965 RMS(Int)= 0.00388199 Iteration 2 RMS(Cart)= 0.00135170 RMS(Int)= 0.00369800 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00369799 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00369799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65168 -0.00135 -0.00260 0.00069 -0.00144 2.65024 R2 2.62985 0.00021 0.00132 -0.00154 -0.00115 2.62870 R3 2.05400 0.00067 0.00019 0.00026 0.00044 2.05444 R4 2.64935 0.00331 0.00196 -0.00165 0.00170 2.65105 R5 2.84952 -0.00159 -0.00592 0.00664 -0.00256 2.84696 R6 2.64382 0.00054 -0.00074 0.00160 0.00178 2.64560 R7 2.85230 0.00385 -0.00022 0.00468 0.00765 2.85995 R8 2.63118 0.00011 0.00117 -0.00157 -0.00085 2.63032 R9 2.05534 0.00058 0.00003 0.00017 0.00020 2.05554 R10 2.63620 0.00167 -0.00009 0.00120 -0.00030 2.63589 R11 2.05228 0.00031 0.00025 -0.00002 0.00023 2.05250 R12 2.05271 0.00001 0.00014 -0.00026 -0.00013 2.05258 R13 2.73542 -0.00551 0.00464 -0.00822 -0.00030 2.73511 R14 3.17750 0.00421 0.00049 0.00482 0.00536 3.18286 R15 2.07340 -0.00055 -0.00012 0.00034 0.00022 2.07362 R16 2.06449 0.00177 0.00075 0.00075 0.00150 2.06600 R17 3.56635 -0.00717 -0.00892 -0.01731 -0.02873 3.53762 R18 2.06801 0.00041 0.00249 -0.00162 0.00088 2.06888 R19 2.06778 0.00213 0.00055 0.00050 0.00105 2.06882 R20 2.78315 0.01768 0.00733 0.00286 0.01018 2.79333 A1 2.12513 -0.00195 -0.00497 -0.00043 -0.00411 2.12102 A2 2.07228 0.00089 0.00267 -0.00042 0.00161 2.07389 A3 2.08563 0.00107 0.00234 0.00089 0.00258 2.08821 A4 2.06711 0.00228 0.00487 0.00083 0.00581 2.07292 A5 2.09888 -0.00279 0.00661 -0.00736 -0.00622 2.09266 A6 2.11683 0.00050 -0.01209 0.00722 0.00067 2.11750 A7 2.08812 -0.00118 -0.00083 -0.00053 -0.00413 2.08398 A8 2.13874 -0.00060 -0.00661 -0.00340 0.00221 2.14095 A9 2.05497 0.00174 0.00787 0.00307 0.00215 2.05712 A10 2.11665 -0.00073 -0.00270 0.00034 -0.00017 2.11648 A11 2.08199 0.00001 0.00113 -0.00185 -0.00181 2.08017 A12 2.08453 0.00072 0.00158 0.00152 0.00200 2.08653 A13 2.08411 0.00073 0.00197 -0.00024 0.00154 2.08565 A14 2.09509 -0.00036 -0.00071 0.00110 0.00045 2.09555 A15 2.10348 -0.00036 -0.00115 -0.00060 -0.00168 2.10180 A16 2.08409 0.00087 0.00177 0.00047 0.00159 2.08568 A17 2.09501 -0.00054 -0.00046 -0.00002 -0.00015 2.09486 A18 2.10404 -0.00033 -0.00133 -0.00043 -0.00143 2.10261 A19 2.03179 -0.00391 0.03294 -0.01872 0.03258 2.06437 A20 1.99750 -0.00130 -0.00155 -0.01138 -0.01286 1.98463 A21 1.94836 0.00076 0.00375 -0.00379 -0.00085 1.94750 A22 1.93826 -0.00188 -0.01172 0.01808 0.00825 1.94651 A23 1.87509 0.00110 0.00697 -0.00131 0.00583 1.88093 A24 1.78691 0.00151 0.01105 0.00632 0.01795 1.80486 A25 1.90957 -0.00008 -0.00840 -0.00778 -0.01776 1.89181 A26 1.99370 0.00153 0.01656 -0.00732 0.02837 2.02207 A27 1.95501 -0.00051 -0.01000 0.00132 -0.01419 1.94082 A28 1.91183 -0.00003 0.00280 -0.00286 -0.00408 1.90775 A29 1.79881 -0.00030 0.00503 0.01106 0.00957 1.80838 A30 1.93095 -0.00224 -0.01940 -0.00342 -0.02840 1.90255 A31 1.86749 0.00152 0.00417 0.00246 0.00788 1.87538 A32 1.56138 0.00530 0.02163 0.01279 0.04315 1.60453 A33 1.93982 -0.00113 0.00501 -0.01400 -0.01034 1.92948 A34 1.88161 0.00035 -0.00699 -0.00040 -0.00568 1.87593 D1 -0.04255 0.00034 0.00111 0.00748 0.00910 -0.03345 D2 3.12780 0.00099 0.01530 -0.01949 -0.00386 3.12394 D3 3.11800 -0.00013 -0.00281 0.00516 0.00257 3.12057 D4 0.00516 0.00052 0.01138 -0.02182 -0.01039 -0.00523 D5 0.02313 0.00013 0.00202 -0.00485 -0.00296 0.02017 D6 -3.12824 -0.00008 0.00038 -0.00216 -0.00195 -3.13019 D7 -3.13756 0.00060 0.00597 -0.00253 0.00361 -3.13395 D8 -0.00574 0.00039 0.00434 0.00017 0.00462 -0.00113 D9 0.01957 -0.00044 -0.00139 -0.00219 -0.00416 0.01541 D10 -3.06485 0.00032 -0.02379 0.01600 -0.00916 -3.07401 D11 3.13209 -0.00116 -0.01494 0.02482 0.00888 3.14097 D12 0.04767 -0.00040 -0.03734 0.04301 0.00388 0.05155 D13 -1.74846 0.00031 -0.06726 0.08393 0.01624 -1.73222 D14 0.38611 0.00140 -0.05607 0.07059 0.01367 0.39978 D15 2.52230 0.00051 -0.07230 0.07080 -0.00392 2.51838 D16 1.42273 0.00096 -0.05337 0.05630 0.00286 1.42558 D17 -2.72590 0.00205 -0.04218 0.04295 0.00029 -2.72561 D18 -0.58970 0.00115 -0.05841 0.04316 -0.01730 -0.60700 D19 0.02239 0.00012 -0.00137 -0.00568 -0.00683 0.01556 D20 -3.12553 0.00023 0.00105 -0.00397 -0.00302 -3.12855 D21 3.10953 -0.00068 0.02005 -0.02321 -0.00205 3.10747 D22 -0.03839 -0.00056 0.02248 -0.02150 0.00176 -0.03663 D23 -0.13426 -0.00129 0.18657 -0.11901 0.06651 -0.06774 D24 -2.17107 -0.00159 0.17605 -0.12924 0.04493 -2.12614 D25 2.04281 -0.00315 0.17532 -0.13126 0.04653 2.08934 D26 3.06348 -0.00046 0.16452 -0.10104 0.06178 3.12526 D27 1.02667 -0.00075 0.15401 -0.11127 0.04020 1.06687 D28 -1.04264 -0.00231 0.15327 -0.11328 0.04180 -1.00084 D29 -0.04223 0.00038 0.00456 0.00839 0.01311 -0.02912 D30 3.13343 -0.00018 0.00012 -0.00001 0.00001 3.13344 D31 3.10570 0.00027 0.00213 0.00670 0.00930 3.11499 D32 -0.00183 -0.00029 -0.00231 -0.00171 -0.00380 -0.00563 D33 0.01940 -0.00050 -0.00486 -0.00312 -0.00819 0.01121 D34 -3.11236 -0.00028 -0.00322 -0.00583 -0.00921 -3.12157 D35 3.12676 0.00006 -0.00038 0.00536 0.00500 3.13176 D36 -0.00501 0.00028 0.00125 0.00264 0.00398 -0.00102 D37 0.90351 -0.00305 -0.23493 0.09368 -0.13792 0.76559 D38 3.02867 -0.00303 -0.23424 0.09872 -0.13269 2.89598 D39 -1.26336 -0.00238 -0.23514 0.10580 -0.13084 -1.39420 D40 -1.24166 0.00059 0.12864 -0.01347 0.10890 -1.13276 D41 0.65939 0.00297 0.13109 -0.01043 0.11885 0.77823 D42 1.03459 0.00038 0.02428 -0.05261 -0.02566 1.00893 D43 -0.92152 -0.00029 0.01259 -0.04215 -0.02893 -0.95045 D44 -1.10491 0.00197 0.02569 -0.05206 -0.02554 -1.13045 D45 -3.06103 0.00130 0.01399 -0.04160 -0.02881 -3.08984 D46 -3.09007 0.00002 0.01597 -0.05055 -0.03354 -3.12361 D47 1.23700 -0.00065 0.00427 -0.04009 -0.03681 1.20020 Item Value Threshold Converged? Maximum Force 0.017681 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.152043 0.001800 NO RMS Displacement 0.028940 0.001200 NO Predicted change in Energy=-9.796259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618742 -1.395464 0.617518 2 6 0 -0.546356 -0.491832 0.600578 3 6 0 -0.739620 0.774706 0.029095 4 6 0 -1.995763 1.110058 -0.490159 5 6 0 -3.062389 0.217556 -0.433979 6 6 0 -2.870091 -1.048629 0.118669 7 1 0 -1.464343 -2.384236 1.042274 8 1 0 -2.138316 2.088511 -0.943482 9 1 0 -4.030742 0.500882 -0.836116 10 1 0 -3.686551 -1.764143 0.153618 11 8 0 1.651548 1.403212 0.457085 12 6 0 0.787309 -0.898288 1.171379 13 1 0 0.962642 -0.528639 2.189569 14 1 0 0.903961 -1.985222 1.186321 15 6 0 0.377521 1.785718 -0.113349 16 1 0 0.134175 2.720011 0.402869 17 1 0 0.518046 2.022984 -1.172825 18 8 0 2.015635 -0.551649 -1.220937 19 16 0 2.205272 -0.165424 0.193224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402445 0.000000 3 C 2.414277 1.402876 0.000000 4 C 2.765272 2.420029 1.399993 0.000000 5 C 2.406573 2.811399 2.433127 1.391908 0.000000 6 C 1.391049 2.437623 2.805615 2.407291 1.394856 7 H 1.087165 2.149184 3.395684 3.852382 3.391518 8 H 3.852890 3.402444 2.151358 1.087747 2.148017 9 H 3.395132 3.897501 3.413950 2.152190 1.086138 10 H 2.151037 3.417510 3.891743 3.396210 2.159162 11 O 4.307334 2.905609 2.509159 3.779694 4.941758 12 C 2.518536 1.506546 2.536776 3.813089 4.317691 13 H 3.144245 2.191648 3.043691 4.314908 4.862169 14 H 2.652430 2.162574 3.414342 4.560674 4.817627 15 C 3.826115 2.559389 1.513420 2.496193 3.794063 16 H 4.478385 3.289095 2.165049 2.815330 4.144951 17 H 4.411007 3.256103 2.141153 2.760200 4.077374 18 O 4.159403 3.144089 3.303518 4.403024 5.195893 19 S 4.039320 2.800702 3.095670 4.443260 5.318675 6 7 8 9 10 6 C 0.000000 7 H 2.147794 0.000000 8 H 3.391947 4.939932 0.000000 9 H 2.158636 4.294026 2.472523 0.000000 10 H 1.086181 2.472333 4.294602 2.495672 0.000000 11 O 5.154732 4.939229 4.098084 5.897032 6.214461 12 C 3.808854 2.700860 4.685391 5.403825 4.669150 13 H 4.387352 3.263401 5.126541 5.928623 5.223654 14 H 4.032438 2.405998 5.512423 5.884068 4.710430 15 C 4.316751 4.702813 2.666503 4.648223 5.402728 16 H 4.827943 5.386784 2.715818 4.879155 5.896415 17 H 4.752077 5.316025 2.667049 4.808497 5.812092 18 O 5.090368 4.537703 4.929780 6.149356 5.989530 19 S 5.152176 4.371508 5.023851 6.355420 6.105001 11 12 13 14 15 11 O 0.000000 12 C 2.560084 0.000000 13 H 2.684798 1.097313 0.000000 14 H 3.545724 1.093278 1.769629 0.000000 15 C 1.447360 3.003721 3.316933 4.023217 0.000000 16 H 2.009806 3.756233 3.798998 4.831728 1.094806 17 H 2.079796 3.755213 4.244307 4.666928 1.094775 18 O 2.601884 2.711479 3.569437 3.014273 3.061610 19 S 1.684296 1.872030 2.379380 2.447716 2.691025 16 17 18 19 16 H 0.000000 17 H 1.765223 0.000000 18 O 4.108576 2.978897 0.000000 19 S 3.557967 3.082523 1.478169 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 1.694500 -1.425486 -0.169620 2 6 0 0.552694 -0.633261 -0.358061 3 6 0 0.655236 0.753653 -0.173628 4 6 0 1.891538 1.311326 0.173557 5 6 0 3.025789 0.518236 0.321512 6 6 0 2.924618 -0.862945 0.154998 7 1 0 1.611436 -2.502436 -0.292932 8 1 0 1.964302 2.385636 0.327688 9 1 0 3.976868 0.972390 0.583977 10 1 0 3.795665 -1.498677 0.285035 11 8 0 -1.788476 1.062341 -0.652024 12 6 0 -0.756247 -1.279081 -0.731249 13 1 0 -0.984655 -1.226057 -1.803216 14 1 0 -0.784212 -2.331309 -0.435799 15 6 0 -0.537013 1.680873 -0.269783 16 1 0 -0.382661 2.445958 -1.037521 17 1 0 -0.671853 2.197390 0.686021 18 8 0 -1.953040 -0.358970 1.521129 19 16 0 -2.206216 -0.403110 0.065472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0905024 0.7470928 0.6344572 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 706.6048811332 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011357 0.000328 0.001175 Ang= -1.31 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) = -858.248087243 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.001306786 -0.001044668 0.001996327 2 6 -0.001238127 -0.000281470 -0.000346865 3 6 0.000062844 -0.000148481 0.000247019 4 6 -0.000245634 0.000657352 0.000458053 5 6 0.000497895 0.000391282 -0.001085657 6 6 -0.000101584 -0.000371969 0.000257502 7 1 0.000156414 -0.000434358 -0.000012393 8 1 0.000034721 0.000483508 -0.000211592 9 1 -0.000187517 0.000263640 0.000082839 10 1 -0.000048073 -0.000105577 0.000067665 11 8 -0.001506518 0.004738239 0.000917559 12 6 0.003912135 0.001566423 -0.001187842 13 1 -0.001363541 0.000618422 -0.000265456 14 1 0.000961079 -0.000931501 -0.001515846 15 6 0.003512935 -0.002076581 0.000851176 16 1 -0.000075667 -0.000219682 0.000759670 17 1 0.001257902 -0.000282961 -0.001644513 18 8 -0.000923058 -0.003825961 -0.011163818 19 16 -0.006012992 0.001004342 0.011796172 ------------------------------------------------------------------- Cartesian Forces: Max 0.011796172 RMS 0.002654579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011799904 RMS 0.001568189 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.66D-04 DEPred=-9.80D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 4.2426D-01 9.9436D-01 Trust test= 9.86D-01 RLast= 3.31D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00980 0.01444 0.01613 0.01878 Eigenvalues --- 0.02084 0.02098 0.02112 0.02127 0.02136 Eigenvalues --- 0.02163 0.04873 0.05599 0.06486 0.07152 Eigenvalues --- 0.07803 0.09689 0.12200 0.12856 0.13225 Eigenvalues --- 0.15970 0.15999 0.16018 0.16085 0.16960 Eigenvalues --- 0.18749 0.21905 0.22044 0.22668 0.24355 Eigenvalues --- 0.25449 0.26381 0.32023 0.32478 0.32675 Eigenvalues --- 0.33050 0.33215 0.33606 0.34909 0.34932 Eigenvalues --- 0.35019 0.35065 0.36994 0.40367 0.41408 Eigenvalues --- 0.43005 0.44648 0.45812 0.46310 0.49108 Eigenvalues --- 1.07179 RFO step: Lambda=-9.33443229D-04 EMin= 7.90781518D-04 Quartic linear search produced a step of 0.15522. Iteration 1 RMS(Cart)= 0.07359960 RMS(Int)= 0.00367729 Iteration 2 RMS(Cart)= 0.00443233 RMS(Int)= 0.00091099 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00091096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65024 -0.00063 -0.00022 0.00027 -0.00010 2.65014 R2 2.62870 0.00063 -0.00018 -0.00034 -0.00028 2.62842 R3 2.05444 0.00041 0.00007 0.00044 0.00051 2.05496 R4 2.65105 0.00059 0.00026 -0.00047 -0.00076 2.65029 R5 2.84696 -0.00138 -0.00040 0.00555 0.00573 2.85268 R6 2.64560 -0.00011 0.00028 0.00068 0.00072 2.64632 R7 2.85995 0.00112 0.00119 0.00505 0.00547 2.86542 R8 2.63032 0.00024 -0.00013 -0.00063 -0.00062 2.62971 R9 2.05554 0.00052 0.00003 0.00052 0.00055 2.05610 R10 2.63589 0.00169 -0.00005 0.00093 0.00127 2.63717 R11 2.05250 0.00021 0.00004 0.00018 0.00021 2.05271 R12 2.05258 0.00011 -0.00002 0.00003 0.00001 2.05260 R13 2.73511 -0.00435 -0.00005 -0.01123 -0.01182 2.72329 R14 3.18286 0.00097 0.00083 0.00803 0.00880 3.19165 R15 2.07362 -0.00026 0.00003 0.00051 0.00054 2.07416 R16 2.06600 0.00101 0.00023 0.00108 0.00131 2.06730 R17 3.53762 -0.00512 -0.00446 -0.02089 -0.02458 3.51304 R18 2.06888 0.00019 0.00014 -0.00231 -0.00217 2.06671 R19 2.06882 0.00169 0.00016 0.00270 0.00286 2.07168 R20 2.79333 0.01180 0.00158 0.00892 0.01050 2.80383 A1 2.12102 -0.00142 -0.00064 -0.00169 -0.00274 2.11828 A2 2.07389 0.00066 0.00025 0.00098 0.00143 2.07531 A3 2.08821 0.00076 0.00040 0.00076 0.00136 2.08957 A4 2.07292 0.00166 0.00090 0.00217 0.00316 2.07608 A5 2.09266 -0.00074 -0.00097 -0.00951 -0.00880 2.08386 A6 2.11750 -0.00092 0.00010 0.00766 0.00571 2.12320 A7 2.08398 -0.00023 -0.00064 -0.00107 -0.00105 2.08293 A8 2.14095 0.00034 0.00034 -0.00254 -0.00567 2.13528 A9 2.05712 -0.00012 0.00033 0.00222 0.00497 2.06210 A10 2.11648 -0.00064 -0.00003 0.00009 -0.00053 2.11595 A11 2.08017 0.00021 -0.00028 -0.00152 -0.00151 2.07866 A12 2.08653 0.00042 0.00031 0.00144 0.00204 2.08857 A13 2.08565 0.00045 0.00024 0.00027 0.00053 2.08618 A14 2.09555 -0.00037 0.00007 0.00067 0.00069 2.09624 A15 2.10180 -0.00007 -0.00026 -0.00075 -0.00106 2.10074 A16 2.08568 0.00018 0.00025 0.00065 0.00103 2.08671 A17 2.09486 -0.00016 -0.00002 -0.00004 -0.00014 2.09473 A18 2.10261 -0.00002 -0.00022 -0.00058 -0.00087 2.10174 A19 2.06437 -0.00323 0.00506 -0.04449 -0.04272 2.02165 A20 1.98463 -0.00046 -0.00200 -0.01514 -0.01702 1.96762 A21 1.94750 0.00040 -0.00013 -0.00131 -0.00094 1.94656 A22 1.94651 -0.00093 0.00128 0.02077 0.02063 1.96714 A23 1.88093 0.00069 0.00091 0.00132 0.00205 1.88298 A24 1.80486 0.00084 0.00279 0.00422 0.00753 1.81238 A25 1.89181 -0.00048 -0.00276 -0.01001 -0.01227 1.87954 A26 2.02207 0.00080 0.00440 -0.00680 -0.00709 2.01498 A27 1.94082 -0.00032 -0.00220 -0.00413 -0.00494 1.93588 A28 1.90775 0.00022 -0.00063 0.00227 0.00252 1.91027 A29 1.80838 -0.00089 0.00149 0.00196 0.00473 1.81311 A30 1.90255 -0.00049 -0.00441 0.00238 -0.00038 1.90217 A31 1.87538 0.00065 0.00122 0.00518 0.00612 1.88149 A32 1.60453 0.00253 0.00670 0.01227 0.01703 1.62156 A33 1.92948 0.00106 -0.00161 -0.01497 -0.01631 1.91317 A34 1.87593 0.00014 -0.00088 0.00106 -0.00028 1.87565 D1 -0.03345 0.00014 0.00141 0.01025 0.01167 -0.02178 D2 3.12394 0.00054 -0.00060 -0.01332 -0.01370 3.11024 D3 3.12057 -0.00013 0.00040 0.00607 0.00644 3.12700 D4 -0.00523 0.00028 -0.00161 -0.01750 -0.01893 -0.02416 D5 0.02017 0.00005 -0.00046 -0.00669 -0.00708 0.01309 D6 -3.13019 -0.00007 -0.00030 -0.00293 -0.00323 -3.13342 D7 -3.13395 0.00031 0.00056 -0.00247 -0.00180 -3.13575 D8 -0.00113 0.00019 0.00072 0.00129 0.00205 0.00092 D9 0.01541 -0.00017 -0.00065 -0.00336 -0.00411 0.01130 D10 -3.07401 0.00007 -0.00142 0.02843 0.02676 -3.04725 D11 3.14097 -0.00058 0.00138 0.02040 0.02172 -3.12050 D12 0.05155 -0.00034 0.00060 0.05219 0.05259 0.10414 D13 -1.73222 0.00019 0.00252 0.10088 0.10303 -1.62918 D14 0.39978 0.00106 0.00212 0.09037 0.09257 0.49235 D15 2.51838 0.00007 -0.00061 0.09121 0.09069 2.60907 D16 1.42558 0.00058 0.00044 0.07675 0.07699 1.50257 D17 -2.72561 0.00145 0.00004 0.06624 0.06652 -2.65909 D18 -0.60700 0.00046 -0.00269 0.06708 0.06464 -0.54236 D19 0.01556 0.00005 -0.00106 -0.00702 -0.00795 0.00761 D20 -3.12855 0.00010 -0.00047 -0.00509 -0.00546 -3.13401 D21 3.10747 -0.00017 -0.00032 -0.03742 -0.03784 3.06963 D22 -0.03663 -0.00011 0.00027 -0.03549 -0.03535 -0.07198 D23 -0.06774 -0.00113 0.01032 -0.18341 -0.17322 -0.24096 D24 -2.12614 -0.00028 0.00697 -0.17813 -0.17082 -2.29695 D25 2.08934 -0.00102 0.00722 -0.18343 -0.17694 1.91241 D26 3.12526 -0.00089 0.00959 -0.15200 -0.14253 2.98273 D27 1.06687 -0.00004 0.00624 -0.14672 -0.14013 0.92674 D28 -1.00084 -0.00078 0.00649 -0.15202 -0.14625 -1.14709 D29 -0.02912 0.00017 0.00204 0.01070 0.01267 -0.01644 D30 3.13344 -0.00008 0.00000 -0.00025 -0.00029 3.13315 D31 3.11499 0.00011 0.00144 0.00876 0.01018 3.12517 D32 -0.00563 -0.00014 -0.00059 -0.00219 -0.00279 -0.00842 D33 0.01121 -0.00022 -0.00127 -0.00384 -0.00513 0.00608 D34 -3.12157 -0.00009 -0.00143 -0.00762 -0.00900 -3.13057 D35 3.13176 0.00003 0.00078 0.00717 0.00789 3.13965 D36 -0.00102 0.00015 0.00062 0.00339 0.00402 0.00299 D37 0.76559 -0.00018 -0.02141 0.16915 0.14676 0.91236 D38 2.89598 -0.00075 -0.02060 0.16136 0.13980 3.03578 D39 -1.39420 -0.00066 -0.02031 0.16920 0.14893 -1.24527 D40 -1.13276 -0.00108 0.01690 -0.05348 -0.03461 -1.16737 D41 0.77823 0.00028 0.01845 -0.04983 -0.03090 0.74734 D42 1.00893 0.00152 -0.00398 -0.05700 -0.06131 0.94762 D43 -0.95045 -0.00053 -0.00449 -0.04563 -0.05001 -1.00046 D44 -1.13045 0.00205 -0.00396 -0.05255 -0.05677 -1.18723 D45 -3.08984 0.00001 -0.00447 -0.04118 -0.04547 -3.13530 D46 -3.12361 0.00107 -0.00521 -0.05193 -0.05754 3.10204 D47 1.20020 -0.00097 -0.00571 -0.04056 -0.04623 1.15396 Item Value Threshold Converged? Maximum Force 0.011800 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.328918 0.001800 NO RMS Displacement 0.073373 0.001200 NO Predicted change in Energy=-6.782748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624570 -1.398143 0.612809 2 6 0 -0.549145 -0.498693 0.578853 3 6 0 -0.747005 0.775530 0.027366 4 6 0 -2.012421 1.122628 -0.461811 5 6 0 -3.078618 0.230315 -0.402640 6 6 0 -2.881684 -1.041943 0.135951 7 1 0 -1.466769 -2.390717 1.028037 8 1 0 -2.159663 2.109657 -0.895310 9 1 0 -4.054498 0.521594 -0.780463 10 1 0 -3.701192 -1.753476 0.179869 11 8 0 1.607190 1.445439 0.540196 12 6 0 0.785690 -0.917983 1.145624 13 1 0 0.911847 -0.624281 2.195648 14 1 0 0.927360 -2.000769 1.080245 15 6 0 0.387534 1.764293 -0.158051 16 1 0 0.113659 2.749896 0.228813 17 1 0 0.606300 1.872681 -1.226807 18 8 0 2.120578 -0.448293 -1.158866 19 16 0 2.218603 -0.107624 0.281888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402392 0.000000 3 C 2.416138 1.402473 0.000000 4 C 2.767584 2.419264 1.400374 0.000000 5 C 2.407751 2.809450 2.432814 1.391582 0.000000 6 C 1.390901 2.435573 2.805682 2.407966 1.395529 7 H 1.087436 2.150245 3.397723 3.854993 3.393331 8 H 3.855569 3.401531 2.151006 1.088039 2.149217 9 H 3.395754 3.895667 3.414174 2.152408 1.086249 10 H 2.150826 3.416001 3.891831 3.396421 2.159245 11 O 4.305288 2.903605 2.500801 3.769589 4.931760 12 C 2.514717 1.509576 2.543156 3.818031 4.318400 13 H 3.088310 2.182727 3.068014 4.320315 4.837897 14 H 2.663457 2.165109 3.408796 4.558054 4.819185 15 C 3.826721 2.557636 1.516315 2.502756 3.798305 16 H 4.513882 3.333942 2.163203 2.764992 4.115538 17 H 4.365691 3.196697 2.146654 2.829399 4.117674 18 O 4.250551 3.185848 3.335854 4.476087 5.297548 19 S 4.067546 2.810970 3.104766 4.468576 5.351946 6 7 8 9 10 6 C 0.000000 7 H 2.148719 0.000000 8 H 3.393729 4.942948 0.000000 9 H 2.158693 4.295179 2.474982 0.000000 10 H 1.086187 2.473481 4.296059 2.494595 0.000000 11 O 5.147860 4.939970 4.085467 5.886624 6.208205 12 C 3.805842 2.693760 4.691175 5.404592 4.665066 13 H 4.336781 3.184561 5.144183 5.902106 5.159319 14 H 4.039784 2.426240 5.507099 5.885870 4.721792 15 C 4.318470 4.702058 2.674142 4.654390 5.404310 16 H 4.833089 5.437133 2.615636 4.832960 5.902190 17 H 4.745331 5.249618 2.795818 4.873161 5.803640 18 O 5.201114 4.628672 4.993298 6.262223 6.114631 19 S 5.187213 4.399002 5.046914 6.393458 6.145177 11 12 13 14 15 11 O 0.000000 12 C 2.574329 0.000000 13 H 2.740030 1.097600 0.000000 14 H 3.553895 1.093970 1.771746 0.000000 15 C 1.441103 3.008771 3.394126 4.000061 0.000000 16 H 2.007287 3.839988 3.986304 4.894473 1.093656 17 H 2.075238 3.667208 4.247514 4.519865 1.096287 18 O 2.595496 2.704295 3.569982 2.974486 2.983389 19 S 1.688951 1.859022 2.374242 2.426660 2.655266 16 17 18 19 16 H 0.000000 17 H 1.769472 0.000000 18 O 4.022660 2.772106 0.000000 19 S 3.549511 2.966022 1.483724 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 1.714833 -1.429418 -0.130193 2 6 0 0.564512 -0.645839 -0.301858 3 6 0 0.663153 0.745659 -0.157178 4 6 0 1.905944 1.318250 0.140577 5 6 0 3.045709 0.533318 0.286578 6 6 0 2.948186 -0.852433 0.153592 7 1 0 1.634750 -2.509393 -0.228980 8 1 0 1.976539 2.397519 0.259000 9 1 0 4.002042 0.997541 0.509874 10 1 0 3.826588 -1.479747 0.274788 11 8 0 -1.755459 1.050581 -0.715158 12 6 0 -0.743157 -1.315434 -0.648936 13 1 0 -0.925423 -1.355193 -1.730567 14 1 0 -0.785208 -2.338313 -0.263290 15 6 0 -0.549652 1.654410 -0.207027 16 1 0 -0.376557 2.500113 -0.878524 17 1 0 -0.746293 2.055997 0.793926 18 8 0 -2.047659 -0.291436 1.487162 19 16 0 -2.217417 -0.399548 0.017151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1295097 0.7390974 0.6262218 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 706.2111790189 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.008992 0.004102 -0.000063 Ang= 1.13 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) = -858.248889272 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.001365221 -0.000569635 0.001486320 2 6 -0.000922352 -0.000824208 0.000116978 3 6 0.001276831 -0.000183229 -0.001250726 4 6 0.000541630 0.000922038 0.000324204 5 6 -0.000034898 0.000128660 -0.000094042 6 6 -0.000532826 -0.000110235 -0.000044516 7 1 0.000030922 -0.000234333 0.000018608 8 1 -0.000044740 0.000195514 -0.000256760 9 1 -0.000070662 0.000218346 -0.000036145 10 1 -0.000051718 -0.000152045 -0.000048232 11 8 -0.000930255 0.001027116 0.002317715 12 6 0.001814177 0.002016186 -0.000596950 13 1 -0.000666665 0.000208440 -0.000046652 14 1 0.000890553 -0.000435466 -0.001000376 15 6 0.000234539 -0.000430458 0.000551368 16 1 -0.000029866 0.000501344 0.000300924 17 1 0.000577077 -0.000443682 -0.000775323 18 8 -0.000087961 -0.002968591 -0.006564528 19 16 -0.003359007 0.001134237 0.005598132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006564528 RMS 0.001488584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007062631 RMS 0.000932770 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -8.02D-04 DEPred=-6.78D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 7.1352D-01 1.6123D+00 Trust test= 1.18D+00 RLast= 5.37D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00932 0.01420 0.01648 0.01974 Eigenvalues --- 0.02085 0.02109 0.02114 0.02132 0.02160 Eigenvalues --- 0.02179 0.04859 0.05549 0.06551 0.07310 Eigenvalues --- 0.07699 0.09809 0.11826 0.12810 0.14028 Eigenvalues --- 0.15907 0.15989 0.16012 0.16059 0.16231 Eigenvalues --- 0.18555 0.21031 0.22024 0.22376 0.24310 Eigenvalues --- 0.24851 0.26721 0.32250 0.32478 0.32754 Eigenvalues --- 0.33057 0.33370 0.33600 0.34904 0.34936 Eigenvalues --- 0.35017 0.35048 0.36800 0.40237 0.41428 Eigenvalues --- 0.43187 0.44329 0.45780 0.46181 0.48813 Eigenvalues --- 0.88191 RFO step: Lambda=-2.27451848D-04 EMin= 7.78282922D-04 Quartic linear search produced a step of 0.72889. Iteration 1 RMS(Cart)= 0.07240187 RMS(Int)= 0.00396905 Iteration 2 RMS(Cart)= 0.00451447 RMS(Int)= 0.00141446 Iteration 3 RMS(Cart)= 0.00001384 RMS(Int)= 0.00141443 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65014 -0.00051 -0.00007 -0.00075 -0.00105 2.64909 R2 2.62842 0.00091 -0.00020 0.00195 0.00213 2.63056 R3 2.05496 0.00023 0.00037 0.00004 0.00041 2.05537 R4 2.65029 0.00057 -0.00056 0.00216 0.00073 2.65102 R5 2.85268 -0.00099 0.00417 0.00045 0.00558 2.85827 R6 2.64632 -0.00038 0.00052 -0.00109 -0.00095 2.64538 R7 2.86542 -0.00052 0.00399 -0.00380 -0.00106 2.86436 R8 2.62971 0.00047 -0.00045 0.00128 0.00106 2.63077 R9 2.05610 0.00029 0.00040 -0.00006 0.00035 2.05644 R10 2.63717 0.00104 0.00093 -0.00012 0.00143 2.63860 R11 2.05271 0.00013 0.00015 0.00015 0.00031 2.05302 R12 2.05260 0.00014 0.00001 0.00037 0.00038 2.05297 R13 2.72329 -0.00133 -0.00862 0.00191 -0.00761 2.71568 R14 3.19165 0.00041 0.00641 0.00358 0.00993 3.20158 R15 2.07416 -0.00007 0.00040 0.00059 0.00099 2.07515 R16 2.06730 0.00061 0.00095 0.00055 0.00150 2.06880 R17 3.51304 -0.00320 -0.01792 -0.00545 -0.02218 3.49086 R18 2.06671 0.00057 -0.00158 0.00175 0.00017 2.06688 R19 2.07168 0.00083 0.00208 0.00006 0.00214 2.07382 R20 2.80383 0.00706 0.00765 0.00281 0.01046 2.81429 A1 2.11828 -0.00091 -0.00200 -0.00112 -0.00376 2.11451 A2 2.07531 0.00048 0.00104 0.00141 0.00276 2.07808 A3 2.08957 0.00043 0.00099 -0.00030 0.00101 2.09058 A4 2.07608 0.00100 0.00230 0.00055 0.00293 2.07901 A5 2.08386 -0.00016 -0.00641 -0.00116 -0.00497 2.07890 A6 2.12320 -0.00085 0.00416 0.00055 0.00154 2.12475 A7 2.08293 0.00002 -0.00077 0.00050 0.00085 2.08378 A8 2.13528 0.00045 -0.00413 -0.00098 -0.01043 2.12484 A9 2.06210 -0.00045 0.00362 0.00163 0.00915 2.07125 A10 2.11595 -0.00046 -0.00039 -0.00092 -0.00226 2.11369 A11 2.07866 0.00027 -0.00110 0.00109 0.00047 2.07913 A12 2.08857 0.00018 0.00149 -0.00017 0.00179 2.09037 A13 2.08618 0.00032 0.00039 0.00061 0.00105 2.08723 A14 2.09624 -0.00034 0.00050 -0.00074 -0.00029 2.09594 A15 2.10074 0.00003 -0.00077 0.00010 -0.00073 2.10001 A16 2.08671 0.00002 0.00075 0.00036 0.00134 2.08805 A17 2.09473 -0.00006 -0.00010 -0.00012 -0.00034 2.09439 A18 2.10174 0.00004 -0.00064 -0.00023 -0.00099 2.10075 A19 2.02165 -0.00127 -0.03114 -0.01155 -0.04767 1.97398 A20 1.96762 -0.00035 -0.01240 -0.00219 -0.01433 1.95328 A21 1.94656 0.00035 -0.00069 0.00152 0.00159 1.94815 A22 1.96714 -0.00003 0.01504 0.00509 0.01795 1.98510 A23 1.88298 0.00039 0.00150 -0.00091 0.00033 1.88331 A24 1.81238 0.00050 0.00549 0.00081 0.00706 1.81944 A25 1.87954 -0.00087 -0.00894 -0.00473 -0.01294 1.86661 A26 2.01498 -0.00017 -0.00517 -0.00848 -0.02097 1.99401 A27 1.93588 0.00014 -0.00360 0.00483 0.00358 1.93947 A28 1.91027 0.00010 0.00183 -0.00150 0.00147 1.91174 A29 1.81311 -0.00022 0.00345 0.00602 0.01168 1.82478 A30 1.90217 -0.00008 -0.00028 -0.00163 0.00033 1.90250 A31 1.88149 0.00024 0.00446 0.00161 0.00562 1.88711 A32 1.62156 0.00057 0.01242 -0.00511 0.00438 1.62595 A33 1.91317 0.00163 -0.01189 0.00718 -0.00421 1.90896 A34 1.87565 -0.00024 -0.00021 -0.00235 -0.00345 1.87220 D1 -0.02178 0.00012 0.00851 0.00051 0.00900 -0.01278 D2 3.11024 0.00021 -0.00998 -0.00615 -0.01600 3.09424 D3 3.12700 -0.00003 0.00469 0.00168 0.00635 3.13335 D4 -0.02416 0.00006 -0.01380 -0.00498 -0.01865 -0.04281 D5 0.01309 -0.00004 -0.00516 -0.00480 -0.00988 0.00321 D6 -3.13342 -0.00010 -0.00235 -0.00285 -0.00518 -3.13860 D7 -3.13575 0.00011 -0.00131 -0.00597 -0.00720 3.14023 D8 0.00092 0.00005 0.00149 -0.00402 -0.00250 -0.00158 D9 0.01130 -0.00012 -0.00300 0.00276 -0.00033 0.01097 D10 -3.04725 -0.00039 0.01951 -0.01389 0.00522 -3.04203 D11 -3.12050 -0.00022 0.01583 0.00958 0.02539 -3.09510 D12 0.10414 -0.00048 0.03833 -0.00707 0.03094 0.13508 D13 -1.62918 0.00015 0.07510 0.03300 0.10762 -1.52156 D14 0.49235 0.00067 0.06747 0.03135 0.09898 0.59133 D15 2.60907 -0.00023 0.06610 0.02996 0.09622 2.70529 D16 1.50257 0.00025 0.05611 0.02616 0.08195 1.58452 D17 -2.65909 0.00077 0.04849 0.02451 0.07331 -2.58578 D18 -0.54236 -0.00012 0.04712 0.02312 0.07055 -0.47181 D19 0.00761 0.00006 -0.00579 -0.00176 -0.00742 0.00018 D20 -3.13401 0.00002 -0.00398 -0.00468 -0.00854 3.14063 D21 3.06963 0.00035 -0.02758 0.01408 -0.01372 3.05591 D22 -0.07198 0.00032 -0.02577 0.01115 -0.01484 -0.08683 D23 -0.24096 -0.00020 -0.12626 -0.02814 -0.15413 -0.39509 D24 -2.29695 0.00009 -0.12451 -0.03375 -0.15760 -2.45455 D25 1.91241 -0.00035 -0.12897 -0.03776 -0.16771 1.74470 D26 2.98273 -0.00048 -0.10389 -0.04456 -0.14825 2.83448 D27 0.92674 -0.00019 -0.10214 -0.05017 -0.15172 0.77502 D28 -1.14709 -0.00063 -0.10660 -0.05418 -0.16183 -1.30891 D29 -0.01644 0.00004 0.00924 -0.00253 0.00663 -0.00982 D30 3.13315 -0.00003 -0.00021 0.00155 0.00130 3.13445 D31 3.12517 0.00007 0.00742 0.00041 0.00775 3.13293 D32 -0.00842 0.00001 -0.00203 0.00449 0.00243 -0.00599 D33 0.00608 -0.00005 -0.00374 0.00576 0.00201 0.00809 D34 -3.13057 0.00002 -0.00656 0.00380 -0.00271 -3.13328 D35 3.13965 0.00001 0.00575 0.00166 0.00735 -3.13619 D36 0.00299 0.00008 0.00293 -0.00029 0.00263 0.00563 D37 0.91236 0.00008 0.10697 0.04207 0.14738 1.05974 D38 3.03578 0.00000 0.10190 0.04746 0.14779 -3.09961 D39 -1.24527 0.00013 0.10855 0.05156 0.16019 -1.08508 D40 -1.16737 -0.00098 -0.02522 -0.02260 -0.04469 -1.21206 D41 0.74734 -0.00072 -0.02252 -0.02585 -0.04744 0.69989 D42 0.94762 0.00117 -0.04469 -0.00896 -0.05411 0.89351 D43 -1.00046 -0.00072 -0.03645 -0.01435 -0.05057 -1.05103 D44 -1.18723 0.00129 -0.04138 -0.00966 -0.05138 -1.23861 D45 -3.13530 -0.00060 -0.03314 -0.01504 -0.04785 3.10003 D46 3.10204 0.00098 -0.04194 -0.00704 -0.04960 3.05244 D47 1.15396 -0.00091 -0.03370 -0.01243 -0.04606 1.10790 Item Value Threshold Converged? Maximum Force 0.007063 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.326826 0.001800 NO RMS Displacement 0.072451 0.001200 NO Predicted change in Energy=-4.183025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630089 -1.400327 0.609471 2 6 0 -0.551394 -0.506869 0.552060 3 6 0 -0.752563 0.772426 0.012668 4 6 0 -2.025922 1.133297 -0.443369 5 6 0 -3.094735 0.244286 -0.370177 6 6 0 -2.893922 -1.033508 0.155690 7 1 0 -1.471306 -2.394640 1.020713 8 1 0 -2.177305 2.127079 -0.860153 9 1 0 -4.077612 0.543998 -0.722898 10 1 0 -3.717331 -1.739981 0.211610 11 8 0 1.542438 1.481304 0.631029 12 6 0 0.786823 -0.931806 1.114512 13 1 0 0.867351 -0.715912 2.188187 14 1 0 0.962265 -2.003050 0.972510 15 6 0 0.395729 1.739649 -0.195717 16 1 0 0.100322 2.762253 0.055863 17 1 0 0.703383 1.722527 -1.248991 18 8 0 2.213140 -0.344018 -1.095438 19 16 0 2.223927 -0.046597 0.363782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401837 0.000000 3 C 2.418074 1.402857 0.000000 4 C 2.772077 2.419764 1.399873 0.000000 5 C 2.410321 2.807728 2.431311 1.392142 0.000000 6 C 1.392030 2.433494 2.804866 2.409842 1.396287 7 H 1.087654 2.151640 3.400449 3.859725 3.396178 8 H 3.860289 3.402295 2.150998 1.088222 2.150969 9 H 3.397937 3.894105 3.413091 2.152868 1.086410 10 H 2.151799 3.414621 3.891224 3.397881 2.159495 11 O 4.285929 2.888460 2.480303 3.742811 4.902652 12 C 2.513173 1.512530 2.547189 3.821410 4.319025 13 H 3.032817 2.175649 3.093890 4.326164 4.813038 14 H 2.686144 2.169447 3.400764 4.557483 4.828309 15 C 3.822527 2.550109 1.515756 2.508662 3.801300 16 H 4.541792 3.370178 2.165338 2.724636 4.090239 17 H 4.318702 3.128651 2.148081 2.906084 4.169318 18 O 4.335079 3.222331 3.357043 4.536221 5.389400 19 S 4.092234 2.819522 3.107019 4.483844 5.376938 6 7 8 9 10 6 C 0.000000 7 H 2.150531 0.000000 8 H 3.396290 4.947933 0.000000 9 H 2.159065 4.297511 2.477126 0.000000 10 H 1.086386 2.475451 4.298199 2.493926 0.000000 11 O 5.121671 4.925185 4.059203 5.856332 6.182052 12 C 3.804939 2.692179 4.694905 5.405256 4.664310 13 H 4.287084 3.106516 5.161871 5.874900 5.096557 14 H 4.059234 2.465347 5.502137 5.895949 4.748346 15 C 4.316907 4.696581 2.685531 4.660287 5.402870 16 H 4.835624 5.476723 2.535767 4.793981 5.904985 17 H 4.744413 5.179952 2.934829 4.952133 5.802158 18 O 5.303093 4.717869 5.043578 6.364033 6.231178 19 S 5.216289 4.427145 5.059024 6.421765 6.179745 11 12 13 14 15 11 O 0.000000 12 C 2.574453 0.000000 13 H 2.776372 1.098123 0.000000 14 H 3.548793 1.094764 1.773021 0.000000 15 C 1.437078 3.001054 3.454737 3.961504 0.000000 16 H 2.012795 3.903599 4.151237 4.928620 1.093744 17 H 2.072842 3.555079 4.217471 4.345344 1.097419 18 O 2.600447 2.695135 3.568143 2.931465 2.907602 19 S 1.694205 1.847284 2.369965 2.406252 2.616491 16 17 18 19 16 H 0.000000 17 H 1.774079 0.000000 18 O 3.929175 2.563894 0.000000 19 S 3.534707 2.835999 1.489260 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 1.731707 -1.432899 -0.097386 2 6 0 0.573366 -0.656949 -0.243308 3 6 0 0.666926 0.737921 -0.126729 4 6 0 1.913903 1.324708 0.118987 5 6 0 3.061431 0.547348 0.249175 6 6 0 2.968547 -0.841946 0.144994 7 1 0 1.656852 -2.514807 -0.180237 8 1 0 1.981642 2.407187 0.207736 9 1 0 4.021896 1.020573 0.433162 10 1 0 3.854729 -1.461156 0.252216 11 8 0 -1.706536 1.032094 -0.784026 12 6 0 -0.735539 -1.342326 -0.566994 13 1 0 -0.874058 -1.471426 -1.648669 14 1 0 -0.800217 -2.329965 -0.099132 15 6 0 -0.562613 1.624121 -0.146738 16 1 0 -0.377662 2.542135 -0.711822 17 1 0 -0.830347 1.903474 0.880204 18 8 0 -2.134937 -0.229028 1.449440 19 16 0 -2.225463 -0.392526 -0.028048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1697130 0.7330505 0.6206012 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 706.3324659476 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= 4.11D-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= 0.999960 0.008014 0.003972 0.000065 Ang= 1.02 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) = -858.249179122 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 0.000841509 0.000049321 0.000651659 2 6 -0.000440541 -0.000743296 0.000678815 3 6 0.000890046 0.000332536 -0.001701170 4 6 0.000438068 0.000356509 0.000286181 5 6 -0.000151623 -0.000392562 0.000100463 6 6 -0.000459669 0.000320540 -0.000061794 7 1 -0.000001934 -0.000086266 -0.000036070 8 1 -0.000013841 -0.000071623 -0.000247976 9 1 -0.000003022 0.000114191 -0.000022195 10 1 0.000026551 -0.000064157 -0.000019347 11 8 0.000916866 -0.000590598 0.000684238 12 6 0.000034394 0.000594476 -0.000006929 13 1 -0.000176218 -0.000074178 -0.000133963 14 1 0.000389016 -0.000156667 -0.000497804 15 6 -0.002498643 0.001029637 0.000348512 16 1 0.000179994 0.000128768 0.000163691 17 1 0.000214692 0.000106333 -0.000097819 18 8 0.000397424 -0.001461566 -0.002081584 19 16 -0.000583068 0.000608600 0.001993092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498643 RMS 0.000707200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002327121 RMS 0.000400777 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -2.90D-04 DEPred=-4.18D-04 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 1.2000D+00 1.6214D+00 Trust test= 6.93D-01 RLast= 5.40D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00919 0.01387 0.01644 0.01966 Eigenvalues --- 0.02088 0.02109 0.02114 0.02132 0.02153 Eigenvalues --- 0.02172 0.04847 0.05525 0.06531 0.07346 Eigenvalues --- 0.07563 0.09914 0.11128 0.12644 0.13384 Eigenvalues --- 0.15473 0.15992 0.16015 0.16053 0.16110 Eigenvalues --- 0.18540 0.20148 0.22018 0.22220 0.24162 Eigenvalues --- 0.24415 0.26516 0.32245 0.32457 0.32706 Eigenvalues --- 0.32906 0.33103 0.33592 0.34893 0.34931 Eigenvalues --- 0.35006 0.35043 0.36715 0.40114 0.41448 Eigenvalues --- 0.42911 0.44182 0.45750 0.46088 0.48895 Eigenvalues --- 0.80147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-4.28381355D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78695 0.21305 Iteration 1 RMS(Cart)= 0.02188670 RMS(Int)= 0.00037276 Iteration 2 RMS(Cart)= 0.00044666 RMS(Int)= 0.00006621 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64909 -0.00048 0.00022 -0.00184 -0.00160 2.64749 R2 2.63056 0.00047 -0.00045 0.00223 0.00174 2.63230 R3 2.05537 0.00007 -0.00009 0.00016 0.00008 2.05545 R4 2.65102 0.00087 -0.00015 0.00372 0.00364 2.65466 R5 2.85827 -0.00026 -0.00119 -0.00263 -0.00382 2.85445 R6 2.64538 -0.00026 0.00020 -0.00122 -0.00099 2.64439 R7 2.86436 -0.00060 0.00022 -0.00222 -0.00196 2.86241 R8 2.63077 0.00035 -0.00023 0.00168 0.00144 2.63221 R9 2.05644 0.00003 -0.00007 0.00009 0.00001 2.05645 R10 2.63860 0.00003 -0.00031 -0.00091 -0.00125 2.63735 R11 2.05302 0.00004 -0.00006 0.00028 0.00021 2.05323 R12 2.05297 0.00002 -0.00008 0.00041 0.00033 2.05330 R13 2.71568 0.00128 0.00162 0.00440 0.00601 2.72170 R14 3.20158 0.00047 -0.00212 0.00408 0.00195 3.20353 R15 2.07515 -0.00016 -0.00021 0.00029 0.00008 2.07523 R16 2.06880 0.00028 -0.00032 0.00107 0.00075 2.06955 R17 3.49086 -0.00069 0.00473 -0.01311 -0.00843 3.48243 R18 2.06688 0.00011 -0.00004 0.00144 0.00141 2.06828 R19 2.07382 0.00015 -0.00046 0.00122 0.00076 2.07459 R20 2.81429 0.00233 -0.00223 0.00780 0.00557 2.81986 A1 2.11451 -0.00021 0.00080 -0.00252 -0.00167 2.11284 A2 2.07808 0.00013 -0.00059 0.00228 0.00167 2.07974 A3 2.09058 0.00008 -0.00022 0.00025 0.00001 2.09060 A4 2.07901 0.00027 -0.00062 0.00292 0.00231 2.08132 A5 2.07890 -0.00022 0.00106 -0.00286 -0.00196 2.07694 A6 2.12475 -0.00006 -0.00033 -0.00009 -0.00022 2.12453 A7 2.08378 -0.00015 -0.00018 -0.00160 -0.00187 2.08191 A8 2.12484 0.00018 0.00222 0.00314 0.00550 2.13034 A9 2.07125 -0.00001 -0.00195 0.00023 -0.00202 2.06922 A10 2.11369 -0.00008 0.00048 -0.00066 -0.00010 2.11358 A11 2.07913 0.00011 -0.00010 0.00086 0.00072 2.07985 A12 2.09037 -0.00003 -0.00038 -0.00020 -0.00061 2.08975 A13 2.08723 0.00013 -0.00022 0.00133 0.00111 2.08834 A14 2.09594 -0.00018 0.00006 -0.00111 -0.00104 2.09490 A15 2.10001 0.00004 0.00016 -0.00023 -0.00007 2.09994 A16 2.08805 0.00003 -0.00029 0.00054 0.00024 2.08829 A17 2.09439 -0.00007 0.00007 -0.00011 -0.00003 2.09436 A18 2.10075 0.00004 0.00021 -0.00043 -0.00021 2.10054 A19 1.97398 0.00060 0.01016 0.00569 0.01595 1.98993 A20 1.95328 -0.00043 0.00305 -0.00394 -0.00092 1.95236 A21 1.94815 0.00027 -0.00034 0.00192 0.00152 1.94967 A22 1.98510 0.00044 -0.00382 0.00407 0.00041 1.98551 A23 1.88331 0.00018 -0.00007 0.00253 0.00249 1.88579 A24 1.81944 0.00012 -0.00150 0.00702 0.00546 1.82490 A25 1.86661 -0.00062 0.00276 -0.01165 -0.00896 1.85765 A26 1.99401 -0.00052 0.00447 0.00677 0.01150 2.00551 A27 1.93947 0.00043 -0.00076 -0.00329 -0.00415 1.93532 A28 1.91174 0.00019 -0.00031 0.00174 0.00143 1.91316 A29 1.82478 0.00020 -0.00249 -0.00042 -0.00297 1.82182 A30 1.90250 -0.00022 -0.00007 -0.00819 -0.00836 1.89414 A31 1.88711 -0.00007 -0.00120 0.00308 0.00190 1.88901 A32 1.62595 -0.00039 -0.00093 0.00804 0.00727 1.63321 A33 1.90896 0.00098 0.00090 0.01226 0.01314 1.92209 A34 1.87220 -0.00026 0.00073 -0.00450 -0.00380 1.86840 D1 -0.01278 0.00005 -0.00192 0.00250 0.00058 -0.01220 D2 3.09424 -0.00010 0.00341 0.00169 0.00506 3.09931 D3 3.13335 0.00002 -0.00135 0.00027 -0.00108 3.13227 D4 -0.04281 -0.00013 0.00397 -0.00054 0.00341 -0.03940 D5 0.00321 -0.00001 0.00211 -0.00313 -0.00103 0.00218 D6 -3.13860 -0.00005 0.00110 -0.00300 -0.00189 -3.14050 D7 3.14023 0.00002 0.00153 -0.00088 0.00064 3.14087 D8 -0.00158 -0.00002 0.00053 -0.00075 -0.00022 -0.00180 D9 0.01097 -0.00004 0.00007 0.00046 0.00054 0.01151 D10 -3.04203 -0.00038 -0.00111 -0.02310 -0.02422 -3.06625 D11 -3.09510 0.00012 -0.00541 0.00135 -0.00404 -3.09914 D12 0.13508 -0.00022 -0.00659 -0.02220 -0.02880 0.10628 D13 -1.52156 0.00010 -0.02293 0.02005 -0.00283 -1.52439 D14 0.59133 0.00022 -0.02109 0.02189 0.00080 0.59213 D15 2.70529 -0.00005 -0.02050 0.01100 -0.00951 2.69578 D16 1.58452 -0.00004 -0.01746 0.01927 0.00182 1.58634 D17 -2.58578 0.00008 -0.01562 0.02111 0.00545 -2.58033 D18 -0.47181 -0.00020 -0.01503 0.01022 -0.00486 -0.47667 D19 0.00018 -0.00001 0.00158 -0.00279 -0.00121 -0.00103 D20 3.14063 0.00004 0.00182 -0.00259 -0.00076 3.13987 D21 3.05591 0.00032 0.00292 0.02019 0.02306 3.07897 D22 -0.08683 0.00038 0.00316 0.02039 0.02351 -0.06331 D23 -0.39509 0.00067 0.03284 0.02914 0.06202 -0.33307 D24 -2.45455 0.00045 0.03358 0.02745 0.06105 -2.39350 D25 1.74470 0.00015 0.03573 0.02456 0.06037 1.80507 D26 2.83448 0.00034 0.03158 0.00584 0.03743 2.87190 D27 0.77502 0.00012 0.03232 0.00415 0.03645 0.81147 D28 -1.30891 -0.00018 0.03448 0.00126 0.03578 -1.27314 D29 -0.00982 0.00006 -0.00141 0.00220 0.00078 -0.00904 D30 3.13445 0.00002 -0.00028 0.00166 0.00138 3.13583 D31 3.13293 0.00000 -0.00165 0.00200 0.00033 3.13325 D32 -0.00599 -0.00003 -0.00052 0.00145 0.00093 -0.00506 D33 0.00809 -0.00005 -0.00043 0.00077 0.00034 0.00843 D34 -3.13328 -0.00001 0.00058 0.00063 0.00121 -3.13207 D35 -3.13619 -0.00001 -0.00157 0.00131 -0.00026 -3.13645 D36 0.00563 0.00003 -0.00056 0.00118 0.00061 0.00624 D37 1.05974 -0.00037 -0.03140 -0.03039 -0.06171 0.99802 D38 -3.09961 0.00000 -0.03149 -0.03082 -0.06222 3.12135 D39 -1.08508 -0.00008 -0.03413 -0.03118 -0.06525 -1.15033 D40 -1.21206 0.00001 0.00952 0.01713 0.02651 -1.18555 D41 0.69989 -0.00025 0.01011 0.01769 0.02783 0.72773 D42 0.89351 0.00005 0.01153 -0.00542 0.00612 0.89963 D43 -1.05103 -0.00080 0.01077 -0.02049 -0.00973 -1.06076 D44 -1.23861 0.00025 0.01095 -0.00766 0.00329 -1.23532 D45 3.10003 -0.00060 0.01019 -0.02273 -0.01255 3.08748 D46 3.05244 0.00025 0.01057 -0.00881 0.00180 3.05424 D47 1.10790 -0.00060 0.00981 -0.02388 -0.01405 1.09385 Item Value Threshold Converged? Maximum Force 0.002327 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.112137 0.001800 NO RMS Displacement 0.021876 0.001200 NO Predicted change in Energy=-1.146684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628243 -1.398335 0.616801 2 6 0 -0.550675 -0.505245 0.553472 3 6 0 -0.749139 0.771993 0.003294 4 6 0 -2.021644 1.129034 -0.456527 5 6 0 -3.090680 0.239526 -0.378291 6 6 0 -2.891619 -1.033871 0.157059 7 1 0 -1.470842 -2.389985 1.035053 8 1 0 -2.173604 2.119522 -0.880888 9 1 0 -4.072711 0.536870 -0.735689 10 1 0 -3.715482 -1.739891 0.215388 11 8 0 1.562732 1.478329 0.605495 12 6 0 0.785724 -0.929066 1.115656 13 1 0 0.867716 -0.705845 2.187764 14 1 0 0.961497 -2.001214 0.977899 15 6 0 0.390113 1.752398 -0.184567 16 1 0 0.090045 2.761359 0.115204 17 1 0 0.681240 1.780768 -1.242706 18 8 0 2.207421 -0.393368 -1.104072 19 16 0 2.221348 -0.062868 0.351008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400990 0.000000 3 C 2.420648 1.404784 0.000000 4 C 2.773876 2.419652 1.399351 0.000000 5 C 2.410709 2.806153 2.431449 1.392905 0.000000 6 C 1.392952 2.432408 2.806245 2.410706 1.395624 7 H 1.087695 2.151946 3.403451 3.861565 3.396431 8 H 3.862099 3.403041 2.150980 1.088228 2.151283 9 H 3.398480 3.892644 3.412844 2.153012 1.086522 10 H 2.152756 3.413891 3.892779 3.398718 2.158917 11 O 4.296236 2.898924 2.491246 3.754684 4.914948 12 C 2.509245 1.510509 2.546911 3.819535 4.315553 13 H 3.029403 2.173243 3.093563 4.325212 4.811160 14 H 2.683395 2.169038 3.401001 4.555783 4.824967 15 C 3.826626 2.554747 1.514721 2.505816 3.800293 16 H 4.528484 3.357573 2.162020 2.729578 4.089033 17 H 4.347202 3.157486 2.148517 2.889363 4.165336 18 O 4.322462 3.219792 3.365349 4.541146 5.384904 19 S 4.083315 2.814391 3.105107 4.480594 5.370378 6 7 8 9 10 6 C 0.000000 7 H 2.151401 0.000000 8 H 3.396582 4.949783 0.000000 9 H 2.158519 4.297875 2.476384 0.000000 10 H 1.086561 2.476465 4.298171 2.493151 0.000000 11 O 5.133565 4.934668 4.071937 5.868844 6.194244 12 C 3.801677 2.689400 4.694433 5.401929 4.661413 13 H 4.285320 3.103856 5.162262 5.873562 5.095608 14 H 4.056603 2.463875 5.501310 5.892495 4.745929 15 C 4.318538 4.702123 2.681844 4.658115 5.404808 16 H 4.826577 5.460662 2.555046 4.795926 5.895194 17 H 4.758871 5.216782 2.897551 4.940080 5.818267 18 O 5.291588 4.700207 5.055473 6.359332 6.215695 19 S 5.207964 4.417652 5.059248 6.415276 6.170635 11 12 13 14 15 11 O 0.000000 12 C 2.580611 0.000000 13 H 2.785182 1.098165 0.000000 14 H 3.550689 1.095160 1.774979 0.000000 15 C 1.440260 3.006216 3.449495 3.970820 0.000000 16 H 2.013792 3.886400 4.113609 4.917903 1.094488 17 H 2.069866 3.593881 4.241007 4.394658 1.097824 18 O 2.615625 2.689867 3.567721 2.910687 2.958447 19 S 1.695237 1.842823 2.370530 2.395288 2.633525 16 17 18 19 16 H 0.000000 17 H 1.776228 0.000000 18 O 3.990265 2.659946 0.000000 19 S 3.546027 2.882854 1.492207 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 1.725191 -1.434260 -0.115083 2 6 0 0.571207 -0.652102 -0.254095 3 6 0 0.667184 0.742925 -0.119543 4 6 0 1.915272 1.321637 0.136490 5 6 0 3.059927 0.537731 0.260744 6 6 0 2.963495 -0.849244 0.139228 7 1 0 1.647677 -2.514954 -0.210858 8 1 0 1.987686 2.402626 0.238761 9 1 0 4.021150 1.005830 0.454302 10 1 0 3.847628 -1.472277 0.242929 11 8 0 -1.719813 1.049547 -0.763388 12 6 0 -0.737629 -1.330101 -0.584099 13 1 0 -0.876321 -1.446201 -1.667267 14 1 0 -0.807119 -2.321909 -0.124900 15 6 0 -0.552184 1.640546 -0.161962 16 1 0 -0.358542 2.533561 -0.764399 17 1 0 -0.808863 1.961901 0.855910 18 8 0 -2.127762 -0.267895 1.459093 19 16 0 -2.221717 -0.391536 -0.025012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1538594 0.7337394 0.6206334 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 705.7542065281 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= 4.11D-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= 0.999988 -0.004779 -0.000473 0.000506 Ang= -0.55 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) = -858.249235915 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.000445211 0.000391623 -0.000208531 2 6 -0.000512299 0.000424699 -0.000450471 3 6 0.000678465 -0.001406087 0.001053628 4 6 -0.000067418 0.000008265 0.000036480 5 6 0.000107307 0.000233361 -0.000330692 6 6 -0.000046475 -0.000313082 0.000352810 7 1 0.000097799 0.000021292 -0.000071901 8 1 -0.000043504 -0.000019815 -0.000164990 9 1 0.000067757 0.000081613 -0.000003924 10 1 0.000094950 0.000038842 0.000059917 11 8 -0.001123494 -0.001843086 0.000580498 12 6 0.000162264 0.000428700 0.000714158 13 1 0.000136092 -0.000205411 -0.000178596 14 1 -0.000108322 0.000015602 -0.000117508 15 6 0.000300669 0.000672525 -0.000918887 16 1 0.000529012 -0.000186464 -0.000167580 17 1 -0.000402060 0.000327010 -0.000075577 18 8 -0.000406478 0.000317913 0.000818266 19 16 0.000980945 0.001012500 -0.000927101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843086 RMS 0.000541050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048829 RMS 0.000284535 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -5.68D-05 DEPred=-1.15D-04 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.82D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 0 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00897 0.01466 0.01647 0.01968 Eigenvalues --- 0.02081 0.02110 0.02122 0.02128 0.02141 Eigenvalues --- 0.02183 0.05090 0.05681 0.06572 0.07465 Eigenvalues --- 0.08165 0.09929 0.11604 0.12468 0.13262 Eigenvalues --- 0.15916 0.16001 0.16027 0.16090 0.16669 Eigenvalues --- 0.18735 0.20306 0.22014 0.22440 0.24139 Eigenvalues --- 0.24395 0.26305 0.32164 0.32471 0.32767 Eigenvalues --- 0.32892 0.33186 0.33620 0.34887 0.34940 Eigenvalues --- 0.35011 0.35040 0.37080 0.40780 0.41561 Eigenvalues --- 0.43427 0.44304 0.45802 0.46078 0.49147 Eigenvalues --- 0.78772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.97394318D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70754 0.32195 -0.02949 Iteration 1 RMS(Cart)= 0.01032828 RMS(Int)= 0.00007688 Iteration 2 RMS(Cart)= 0.00009468 RMS(Int)= 0.00001374 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64749 0.00005 0.00044 -0.00040 0.00004 2.64753 R2 2.63230 -0.00019 -0.00045 0.00017 -0.00028 2.63202 R3 2.05545 -0.00003 -0.00001 -0.00003 -0.00004 2.05540 R4 2.65466 -0.00099 -0.00104 -0.00006 -0.00111 2.65354 R5 2.85445 0.00040 0.00128 0.00105 0.00231 2.85675 R6 2.64439 0.00011 0.00026 -0.00009 0.00016 2.64455 R7 2.86241 -0.00001 0.00054 -0.00098 -0.00043 2.86198 R8 2.63221 -0.00026 -0.00039 0.00002 -0.00037 2.63184 R9 2.05645 0.00005 0.00001 0.00005 0.00006 2.05651 R10 2.63735 0.00017 0.00041 -0.00012 0.00030 2.63764 R11 2.05323 -0.00004 -0.00005 -0.00002 -0.00007 2.05316 R12 2.05330 -0.00009 -0.00009 -0.00015 -0.00023 2.05307 R13 2.72170 -0.00020 -0.00198 0.00094 -0.00103 2.72067 R14 3.20353 -0.00105 -0.00028 -0.00090 -0.00116 3.20238 R15 2.07523 -0.00020 0.00001 -0.00048 -0.00048 2.07476 R16 2.06955 -0.00002 -0.00017 0.00029 0.00011 2.06966 R17 3.48243 0.00024 0.00181 0.00041 0.00220 3.48463 R18 2.06828 -0.00036 -0.00041 -0.00062 -0.00103 2.06725 R19 2.07459 -0.00002 -0.00016 0.00008 -0.00008 2.07450 R20 2.81986 -0.00087 -0.00132 0.00036 -0.00096 2.81890 A1 2.11284 0.00022 0.00038 0.00066 0.00103 2.11387 A2 2.07974 -0.00020 -0.00041 -0.00050 -0.00090 2.07884 A3 2.09060 -0.00002 0.00003 -0.00016 -0.00013 2.09047 A4 2.08132 -0.00010 -0.00059 -0.00043 -0.00102 2.08030 A5 2.07694 0.00039 0.00043 -0.00051 -0.00007 2.07687 A6 2.12453 -0.00029 0.00011 0.00097 0.00106 2.12559 A7 2.08191 0.00014 0.00057 0.00004 0.00062 2.08253 A8 2.13034 0.00048 -0.00192 0.00122 -0.00065 2.12969 A9 2.06922 -0.00063 0.00086 -0.00104 -0.00016 2.06907 A10 2.11358 0.00007 -0.00004 0.00029 0.00025 2.11383 A11 2.07985 0.00004 -0.00020 0.00037 0.00018 2.08003 A12 2.08975 -0.00011 0.00023 -0.00066 -0.00043 2.08933 A13 2.08834 -0.00014 -0.00029 -0.00018 -0.00047 2.08787 A14 2.09490 -0.00003 0.00030 -0.00046 -0.00016 2.09474 A15 2.09994 0.00017 0.00000 0.00064 0.00064 2.10057 A16 2.08829 -0.00020 -0.00003 -0.00034 -0.00037 2.08792 A17 2.09436 0.00004 0.00000 -0.00016 -0.00016 2.09420 A18 2.10054 0.00016 0.00003 0.00049 0.00052 2.10106 A19 1.98993 0.00054 -0.00607 0.00210 -0.00396 1.98597 A20 1.95236 0.00018 -0.00015 0.00119 0.00103 1.95339 A21 1.94967 -0.00018 -0.00040 -0.00166 -0.00204 1.94763 A22 1.98551 0.00006 0.00041 0.00110 0.00149 1.98699 A23 1.88579 -0.00002 -0.00072 0.00001 -0.00071 1.88508 A24 1.82490 -0.00015 -0.00139 0.00083 -0.00056 1.82434 A25 1.85765 0.00010 0.00224 -0.00146 0.00079 1.85844 A26 2.00551 -0.00067 -0.00398 -0.00467 -0.00859 1.99692 A27 1.93532 0.00033 0.00132 0.00261 0.00391 1.93923 A28 1.91316 0.00023 -0.00037 0.00213 0.00174 1.91490 A29 1.82182 -0.00005 0.00121 -0.00146 -0.00026 1.82156 A30 1.89414 0.00046 0.00245 0.00246 0.00489 1.89903 A31 1.88901 -0.00031 -0.00039 -0.00110 -0.00148 1.88753 A32 1.63321 -0.00040 -0.00200 -0.00235 -0.00436 1.62885 A33 1.92209 -0.00025 -0.00397 0.00167 -0.00230 1.91979 A34 1.86840 -0.00004 0.00101 -0.00102 0.00002 1.86842 D1 -0.01220 -0.00002 0.00010 0.00093 0.00103 -0.01117 D2 3.09931 -0.00009 -0.00195 0.00197 0.00001 3.09932 D3 3.13227 0.00000 0.00050 -0.00017 0.00033 3.13261 D4 -0.03940 -0.00007 -0.00155 0.00087 -0.00068 -0.04009 D5 0.00218 0.00008 0.00001 0.00369 0.00369 0.00587 D6 -3.14050 0.00003 0.00040 -0.00003 0.00038 -3.14012 D7 3.14087 0.00006 -0.00040 0.00480 0.00439 -3.13792 D8 -0.00180 0.00001 -0.00001 0.00108 0.00108 -0.00073 D9 0.01151 -0.00002 -0.00017 -0.00393 -0.00409 0.00742 D10 -3.06625 0.00003 0.00724 -0.00803 -0.00077 -3.06702 D11 -3.09914 0.00003 0.00193 -0.00497 -0.00302 -3.10217 D12 0.10628 0.00008 0.00934 -0.00907 0.00030 0.10658 D13 -1.52439 0.00012 0.00400 0.01161 0.01561 -1.50878 D14 0.59213 0.00011 0.00268 0.01129 0.01398 0.60610 D15 2.69578 0.00014 0.00562 0.00893 0.01457 2.71035 D16 1.58634 0.00006 0.00188 0.01265 0.01453 1.60087 D17 -2.58033 0.00004 0.00057 0.01232 0.01289 -2.56743 D18 -0.47667 0.00008 0.00350 0.00996 0.01348 -0.46319 D19 -0.00103 0.00001 0.00014 0.00237 0.00250 0.00147 D20 3.13987 0.00009 -0.00003 0.00440 0.00437 -3.13895 D21 3.07897 0.00000 -0.00715 0.00641 -0.00073 3.07825 D22 -0.06331 0.00008 -0.00731 0.00844 0.00114 -0.06217 D23 -0.33307 -0.00002 -0.02268 0.00249 -0.02018 -0.35325 D24 -2.39350 0.00027 -0.02250 0.00566 -0.01685 -2.41035 D25 1.80507 0.00029 -0.02260 0.00402 -0.01858 1.78649 D26 2.87190 0.00001 -0.01532 -0.00162 -0.01691 2.85499 D27 0.81147 0.00029 -0.01514 0.00155 -0.01358 0.79789 D28 -1.27314 0.00031 -0.01524 -0.00009 -0.01531 -1.28844 D29 -0.00904 0.00005 -0.00003 0.00224 0.00221 -0.00682 D30 3.13583 0.00001 -0.00037 -0.00020 -0.00056 3.13527 D31 3.13325 -0.00003 0.00013 0.00020 0.00034 3.13359 D32 -0.00506 -0.00007 -0.00020 -0.00225 -0.00244 -0.00751 D33 0.00843 -0.00010 -0.00004 -0.00524 -0.00528 0.00315 D34 -3.13207 -0.00004 -0.00043 -0.00152 -0.00195 -3.13402 D35 -3.13645 -0.00005 0.00029 -0.00280 -0.00250 -3.13894 D36 0.00624 0.00000 -0.00010 0.00093 0.00083 0.00707 D37 0.99802 0.00052 0.02239 0.00571 0.02811 1.02613 D38 3.12135 0.00050 0.02255 0.00520 0.02778 -3.13405 D39 -1.15033 0.00033 0.02381 0.00431 0.02812 -1.12221 D40 -1.18555 -0.00046 -0.00907 -0.00490 -0.01399 -1.19954 D41 0.72773 -0.00072 -0.00954 -0.00664 -0.01621 0.71152 D42 0.89963 -0.00014 -0.00338 -0.00514 -0.00854 0.89109 D43 -1.06076 0.00028 0.00135 -0.00589 -0.00454 -1.06530 D44 -1.23532 -0.00030 -0.00248 -0.00783 -0.01031 -1.24563 D45 3.08748 0.00012 0.00226 -0.00857 -0.00631 3.08117 D46 3.05424 -0.00025 -0.00199 -0.00759 -0.00959 3.04465 D47 1.09385 0.00016 0.00275 -0.00834 -0.00559 1.08826 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.041944 0.001800 NO RMS Displacement 0.010341 0.001200 NO Predicted change in Energy=-3.428201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630271 -1.396698 0.619137 2 6 0 -0.550965 -0.505953 0.552034 3 6 0 -0.749882 0.770905 0.002644 4 6 0 -2.022372 1.128510 -0.457042 5 6 0 -3.092348 0.240624 -0.376768 6 6 0 -2.894566 -1.031189 0.163209 7 1 0 -1.472688 -2.388375 1.037197 8 1 0 -2.173342 2.117778 -0.884672 9 1 0 -4.074208 0.538954 -0.733696 10 1 0 -3.718965 -1.736073 0.225285 11 8 0 1.548898 1.478797 0.621943 12 6 0 0.787193 -0.932676 1.111110 13 1 0 0.867817 -0.723731 2.185939 14 1 0 0.964339 -2.002861 0.960021 15 6 0 0.390161 1.749396 -0.188544 16 1 0 0.091274 2.762819 0.094922 17 1 0 0.692148 1.764563 -1.243860 18 8 0 2.217411 -0.371173 -1.097488 19 16 0 2.223563 -0.053506 0.359981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401010 0.000000 3 C 2.419431 1.404195 0.000000 4 C 2.772829 2.419658 1.399438 0.000000 5 C 2.410461 2.806898 2.431522 1.392708 0.000000 6 C 1.392806 2.433007 2.805886 2.410339 1.395780 7 H 1.087672 2.151388 3.402028 3.860490 3.396209 8 H 3.861076 3.402968 2.151194 1.088260 2.150871 9 H 3.398490 3.893350 3.412791 2.152706 1.086484 10 H 2.152427 3.414115 3.892295 3.398504 2.159270 11 O 4.286676 2.890250 2.483753 3.747116 4.906288 12 C 2.510276 1.511729 2.548231 3.821158 4.317552 13 H 3.024598 2.174860 3.101236 4.332360 4.814598 14 H 2.686194 2.168717 3.398367 4.553460 4.824619 15 C 3.825232 2.553581 1.514495 2.505575 3.799960 16 H 4.532119 3.362484 2.164205 2.728210 4.088938 17 H 4.342575 3.150525 2.149553 2.896941 4.170930 18 O 4.336261 3.225367 3.364440 4.542574 5.393262 19 S 4.089420 2.817729 3.106238 4.482483 5.374777 6 7 8 9 10 6 C 0.000000 7 H 2.151173 0.000000 8 H 3.396205 4.948728 0.000000 9 H 2.159014 4.298049 2.475636 0.000000 10 H 1.086439 2.475977 4.298037 2.494311 0.000000 11 O 5.123948 4.925184 4.066110 5.860067 6.184101 12 C 3.803100 2.689161 4.696081 5.403908 4.662145 13 H 4.282697 3.093317 5.172183 5.877266 5.089948 14 H 4.058350 2.468538 5.497963 5.892067 4.748090 15 C 4.317964 4.700404 2.681761 4.657569 5.404134 16 H 4.828499 5.465223 2.550327 4.794103 5.897029 17 H 4.760314 5.209283 2.909435 4.947781 5.819859 18 O 5.306344 4.716229 5.051621 6.367507 6.233237 19 S 5.214386 4.424082 5.059289 6.419428 6.177606 11 12 13 14 15 11 O 0.000000 12 C 2.575787 0.000000 13 H 2.785873 1.097914 0.000000 14 H 3.546540 1.095219 1.774363 0.000000 15 C 1.439717 3.006700 3.461602 3.965895 0.000000 16 H 2.012742 3.895334 4.139011 4.921620 1.093943 17 H 2.072898 3.581901 4.240990 4.373176 1.097779 18 O 2.612612 2.690486 3.567436 2.909629 2.943100 19 S 1.694624 1.843988 2.370943 2.397014 2.629202 16 17 18 19 16 H 0.000000 17 H 1.774797 0.000000 18 O 3.970416 2.628539 0.000000 19 S 3.542401 2.867562 1.491699 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 1.728627 -1.433747 -0.109916 2 6 0 0.572212 -0.654711 -0.246422 3 6 0 0.667156 0.740387 -0.118163 4 6 0 1.914759 1.322056 0.133979 5 6 0 3.061168 0.540978 0.257664 6 6 0 2.967193 -0.846379 0.136786 7 1 0 1.652107 -2.514884 -0.201125 8 1 0 1.985259 2.403281 0.235430 9 1 0 4.021763 1.011739 0.447633 10 1 0 3.852458 -1.467983 0.238094 11 8 0 -1.708574 1.039008 -0.778284 12 6 0 -0.737539 -1.337488 -0.568439 13 1 0 -0.874587 -1.472311 -1.649390 14 1 0 -0.806490 -2.321742 -0.093050 15 6 0 -0.553793 1.635542 -0.159080 16 1 0 -0.362860 2.535484 -0.750993 17 1 0 -0.819435 1.946364 0.859715 18 8 0 -2.138116 -0.248384 1.454171 19 16 0 -2.224587 -0.390299 -0.028242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1610320 0.7328941 0.6202053 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 705.8848866720 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002709 0.000533 0.000012 Ang= 0.32 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) = -858.249277569 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000218959 0.000102161 0.000031299 2 6 -0.000091796 0.000383400 -0.000058665 3 6 0.000239919 -0.000492384 0.000123972 4 6 -0.000099797 -0.000068000 -0.000083717 5 6 -0.000007989 0.000203237 0.000013303 6 6 0.000067951 -0.000211466 -0.000021804 7 1 0.000026401 -0.000011952 0.000007255 8 1 -0.000000955 -0.000001958 -0.000057432 9 1 0.000019362 0.000028633 -0.000007607 10 1 0.000025144 0.000001140 0.000046877 11 8 0.000001451 -0.000767795 0.000050427 12 6 0.000116200 -0.000003678 0.000230318 13 1 -0.000010461 -0.000075109 -0.000044777 14 1 -0.000009113 0.000000254 -0.000087012 15 6 0.000042870 0.000095921 -0.000155450 16 1 0.000125927 -0.000023802 0.000034635 17 1 -0.000051002 0.000098645 -0.000002625 18 8 -0.000076585 0.000056350 0.000254539 19 16 -0.000098567 0.000686404 -0.000273536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767795 RMS 0.000188416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676876 RMS 0.000098340 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -4.17D-05 DEPred=-3.43D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 2.0182D+00 2.4102D-01 Trust test= 1.22D+00 RLast= 8.03D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 1 0 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00811 0.01450 0.01649 0.01770 Eigenvalues --- 0.02080 0.02100 0.02111 0.02127 0.02142 Eigenvalues --- 0.02228 0.04897 0.05649 0.06567 0.07447 Eigenvalues --- 0.07968 0.09921 0.11510 0.12385 0.13269 Eigenvalues --- 0.15897 0.15982 0.16013 0.16055 0.16333 Eigenvalues --- 0.18649 0.20305 0.22014 0.22310 0.24153 Eigenvalues --- 0.24415 0.26736 0.32208 0.32504 0.32745 Eigenvalues --- 0.32899 0.33153 0.33590 0.34892 0.34938 Eigenvalues --- 0.35009 0.35040 0.36730 0.39935 0.41479 Eigenvalues --- 0.43169 0.44195 0.45793 0.46076 0.49045 Eigenvalues --- 0.78990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.43734629D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41636 -0.33579 -0.09623 0.01566 Iteration 1 RMS(Cart)= 0.00426894 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64753 0.00008 -0.00010 0.00024 0.00014 2.64767 R2 2.63202 -0.00009 -0.00001 -0.00014 -0.00014 2.63188 R3 2.05540 0.00002 -0.00002 0.00007 0.00005 2.05545 R4 2.65354 -0.00036 -0.00018 -0.00042 -0.00061 2.65294 R5 2.85675 0.00010 0.00057 0.00010 0.00066 2.85742 R6 2.64455 0.00011 0.00000 0.00027 0.00027 2.64482 R7 2.86198 0.00002 -0.00032 0.00008 -0.00024 2.86174 R8 2.63184 -0.00008 -0.00006 -0.00006 -0.00012 2.63172 R9 2.05651 0.00002 0.00002 0.00002 0.00004 2.05655 R10 2.63764 0.00013 0.00000 0.00018 0.00018 2.63783 R11 2.05316 -0.00001 -0.00002 0.00000 -0.00002 2.05314 R12 2.05307 -0.00002 -0.00008 0.00002 -0.00006 2.05301 R13 2.72067 -0.00007 0.00018 -0.00004 0.00013 2.72081 R14 3.20238 -0.00068 -0.00048 -0.00182 -0.00230 3.20008 R15 2.07476 -0.00006 -0.00021 0.00000 -0.00021 2.07455 R16 2.06966 0.00001 0.00008 0.00000 0.00009 2.06975 R17 3.48463 0.00005 0.00058 0.00039 0.00097 3.48561 R18 2.06725 -0.00005 -0.00032 0.00015 -0.00017 2.06708 R19 2.07450 -0.00001 -0.00001 -0.00004 -0.00005 2.07446 R20 2.81890 -0.00026 -0.00011 -0.00023 -0.00035 2.81856 A1 2.11387 0.00006 0.00035 0.00019 0.00054 2.11441 A2 2.07884 -0.00005 -0.00028 -0.00011 -0.00039 2.07845 A3 2.09047 0.00000 -0.00007 -0.00008 -0.00014 2.09033 A4 2.08030 0.00000 -0.00028 -0.00006 -0.00034 2.07996 A5 2.07687 0.00004 -0.00011 -0.00023 -0.00033 2.07653 A6 2.12559 -0.00004 0.00040 0.00037 0.00076 2.12634 A7 2.08253 0.00003 0.00009 -0.00006 0.00003 2.08256 A8 2.12969 0.00007 0.00034 0.00004 0.00035 2.13004 A9 2.06907 -0.00009 -0.00037 0.00018 -0.00019 2.06887 A10 2.11383 0.00003 0.00013 0.00017 0.00030 2.11413 A11 2.08003 0.00000 0.00013 -0.00008 0.00005 2.08007 A12 2.08933 -0.00003 -0.00026 -0.00009 -0.00035 2.08898 A13 2.08787 -0.00005 -0.00012 -0.00014 -0.00027 2.08760 A14 2.09474 -0.00001 -0.00015 -0.00001 -0.00016 2.09458 A15 2.10057 0.00006 0.00027 0.00016 0.00043 2.10100 A16 2.08792 -0.00006 -0.00016 -0.00010 -0.00025 2.08767 A17 2.09420 -0.00001 -0.00006 -0.00012 -0.00019 2.09401 A18 2.10106 0.00007 0.00021 0.00023 0.00044 2.10150 A19 1.98597 0.00005 0.00038 -0.00100 -0.00065 1.98532 A20 1.95339 0.00006 0.00058 0.00027 0.00085 1.95425 A21 1.94763 -0.00003 -0.00075 -0.00023 -0.00098 1.94665 A22 1.98699 -0.00009 0.00037 -0.00087 -0.00050 1.98650 A23 1.88508 0.00000 -0.00010 0.00014 0.00004 1.88512 A24 1.82434 0.00001 0.00010 0.00078 0.00087 1.82522 A25 1.85844 0.00006 -0.00019 -0.00001 -0.00020 1.85824 A26 1.99692 -0.00010 -0.00232 0.00042 -0.00192 1.99500 A27 1.93923 0.00006 0.00124 -0.00042 0.00082 1.94004 A28 1.91490 0.00009 0.00082 0.00077 0.00159 1.91649 A29 1.82156 -0.00003 -0.00053 -0.00067 -0.00118 1.82037 A30 1.89903 0.00003 0.00136 -0.00031 0.00105 1.90008 A31 1.88753 -0.00006 -0.00055 0.00013 -0.00043 1.88710 A32 1.62885 0.00000 -0.00130 0.00031 -0.00100 1.62786 A33 1.91979 -0.00002 0.00017 -0.00038 -0.00022 1.91957 A34 1.86842 -0.00001 -0.00025 0.00003 -0.00022 1.86820 D1 -0.01117 0.00000 0.00033 0.00078 0.00111 -0.01006 D2 3.09932 0.00001 0.00066 0.00363 0.00428 3.10360 D3 3.13261 0.00000 -0.00005 0.00010 0.00005 3.13266 D4 -0.04009 0.00001 0.00028 0.00295 0.00322 -0.03687 D5 0.00587 -0.00001 0.00161 -0.00167 -0.00006 0.00582 D6 -3.14012 0.00002 0.00009 0.00069 0.00077 -3.13935 D7 -3.13792 -0.00001 0.00199 -0.00098 0.00101 -3.13691 D8 -0.00073 0.00002 0.00047 0.00137 0.00184 0.00111 D9 0.00742 0.00000 -0.00166 -0.00057 -0.00222 0.00520 D10 -3.06702 -0.00002 -0.00235 -0.00320 -0.00555 -3.07257 D11 -3.10217 -0.00001 -0.00198 -0.00349 -0.00547 -3.10764 D12 0.10658 -0.00003 -0.00268 -0.00612 -0.00880 0.09778 D13 -1.50878 0.00006 0.00459 0.00135 0.00594 -1.50283 D14 0.60610 0.00008 0.00433 0.00157 0.00590 0.61200 D15 2.71035 0.00007 0.00379 0.00075 0.00454 2.71489 D16 1.60087 0.00007 0.00491 0.00427 0.00918 1.61006 D17 -2.56743 0.00009 0.00466 0.00448 0.00914 -2.55829 D18 -0.46319 0.00008 0.00412 0.00367 0.00778 -0.45540 D19 0.00147 0.00001 0.00106 0.00129 0.00235 0.00382 D20 -3.13895 0.00002 0.00189 -0.00021 0.00169 -3.13726 D21 3.07825 0.00004 0.00177 0.00382 0.00558 3.08383 D22 -0.06217 0.00004 0.00260 0.00232 0.00492 -0.05725 D23 -0.35325 0.00006 -0.00099 0.00468 0.00370 -0.34955 D24 -2.41035 0.00012 0.00037 0.00556 0.00594 -2.40441 D25 1.78649 0.00009 -0.00024 0.00516 0.00492 1.79142 D26 2.85499 0.00004 -0.00170 0.00209 0.00039 2.85538 D27 0.79789 0.00010 -0.00034 0.00296 0.00263 0.80052 D28 -1.28844 0.00007 -0.00096 0.00257 0.00161 -1.28683 D29 -0.00682 -0.00002 0.00088 -0.00218 -0.00130 -0.00812 D30 3.13527 -0.00001 -0.00014 -0.00064 -0.00078 3.13449 D31 3.13359 -0.00003 0.00004 -0.00068 -0.00064 3.13295 D32 -0.00751 -0.00001 -0.00098 0.00087 -0.00011 -0.00762 D33 0.00315 0.00002 -0.00220 0.00234 0.00014 0.00329 D34 -3.13402 -0.00001 -0.00067 -0.00002 -0.00069 -3.13472 D35 -3.13894 0.00000 -0.00118 0.00079 -0.00038 -3.13933 D36 0.00707 -0.00002 0.00035 -0.00157 -0.00122 0.00585 D37 1.02613 0.00011 0.00442 -0.00087 0.00354 1.02967 D38 -3.13405 0.00011 0.00424 -0.00161 0.00263 -3.13142 D39 -1.12221 0.00004 0.00394 -0.00193 0.00202 -1.12020 D40 -1.19954 -0.00015 -0.00299 -0.00153 -0.00451 -1.20406 D41 0.71152 -0.00016 -0.00376 -0.00144 -0.00520 0.70632 D42 0.89109 0.00003 -0.00221 0.00045 -0.00177 0.88932 D43 -1.06530 0.00005 -0.00188 0.00074 -0.00115 -1.06644 D44 -1.24563 0.00000 -0.00322 0.00009 -0.00314 -1.24876 D45 3.08117 0.00002 -0.00289 0.00037 -0.00251 3.07865 D46 3.04465 -0.00003 -0.00307 -0.00041 -0.00348 3.04117 D47 1.08826 0.00000 -0.00274 -0.00012 -0.00286 1.08540 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.016106 0.001800 NO RMS Displacement 0.004269 0.001200 NO Predicted change in Energy=-5.113094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631479 -1.394859 0.623203 2 6 0 -0.551121 -0.505483 0.553335 3 6 0 -0.749231 0.769799 0.000823 4 6 0 -2.021181 1.126369 -0.461593 5 6 0 -3.092111 0.239996 -0.378470 6 6 0 -2.895452 -1.030213 0.165925 7 1 0 -1.474445 -2.385561 1.043844 8 1 0 -2.171214 2.114074 -0.893195 9 1 0 -4.073406 0.538194 -0.737031 10 1 0 -3.720304 -1.734233 0.231177 11 8 0 1.546174 1.477589 0.626368 12 6 0 0.787968 -0.934439 1.109417 13 1 0 0.870039 -0.731455 2.185166 14 1 0 0.964676 -2.003853 0.952154 15 6 0 0.389918 1.749733 -0.187266 16 1 0 0.090806 2.762371 0.098410 17 1 0 0.694331 1.768300 -1.241806 18 8 0 2.215918 -0.364777 -1.098661 19 16 0 2.223310 -0.051440 0.359551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401087 0.000000 3 C 2.418979 1.403874 0.000000 4 C 2.772227 2.419524 1.399580 0.000000 5 C 2.410301 2.807247 2.431798 1.392644 0.000000 6 C 1.392730 2.433375 2.805987 2.410182 1.395878 7 H 1.087699 2.151237 3.401489 3.859911 3.396083 8 H 3.860490 3.402827 2.151366 1.088279 2.150619 9 H 3.398520 3.893687 3.412947 2.152544 1.086474 10 H 2.152220 3.414283 3.892365 3.398528 2.159601 11 O 4.283508 2.887309 2.482168 3.746069 4.904592 12 C 2.510401 1.512081 2.548802 3.821821 4.318348 13 H 3.022817 2.175691 3.105987 4.337741 4.818152 14 H 2.686839 2.168366 3.396419 4.551079 4.823168 15 C 3.825097 2.553438 1.514368 2.505441 3.800052 16 H 4.530368 3.361235 2.164609 2.729578 4.089102 17 H 4.346633 3.153374 2.150582 2.897380 4.173512 18 O 4.339165 3.225739 3.359798 4.536781 5.390696 19 S 4.090682 2.818009 3.104693 4.480760 5.374320 6 7 8 9 10 6 C 0.000000 7 H 2.151039 0.000000 8 H 3.395998 4.948164 0.000000 9 H 2.159353 4.298193 2.475100 0.000000 10 H 1.086408 2.475588 4.298064 2.495202 0.000000 11 O 5.121437 4.921621 4.066098 5.858413 6.181243 12 C 3.803542 2.688600 4.696876 5.404718 4.662134 13 H 4.283166 3.087926 5.179050 5.881232 5.088702 14 H 4.057921 2.470511 5.495129 5.890469 4.747794 15 C 4.318160 4.700228 2.681506 4.657395 5.404354 16 H 4.827628 5.463064 2.553489 4.794329 5.895900 17 H 4.764444 5.213669 2.907307 4.949674 5.824638 18 O 5.307362 4.721513 5.043198 6.364097 6.235592 19 S 5.215095 4.426034 5.056744 6.418629 6.178577 11 12 13 14 15 11 O 0.000000 12 C 2.574119 0.000000 13 H 2.786913 1.097804 0.000000 14 H 3.544674 1.095265 1.774337 0.000000 15 C 1.439789 3.007426 3.466302 3.964598 0.000000 16 H 2.011840 3.895455 4.143498 4.920307 1.093853 17 H 2.073698 3.583547 4.245442 4.372149 1.097755 18 O 2.611244 2.690570 3.567824 2.908268 2.938720 19 S 1.693409 1.844503 2.372053 2.397344 2.627653 16 17 18 19 16 H 0.000000 17 H 1.774429 0.000000 18 O 3.965871 2.624068 0.000000 19 S 3.540240 2.865933 1.491515 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 1.730164 -1.432842 -0.111014 2 6 0 0.572383 -0.655435 -0.246017 3 6 0 0.665874 0.739416 -0.117521 4 6 0 1.912786 1.322313 0.135990 5 6 0 3.060446 0.542933 0.258061 6 6 0 2.968189 -0.844505 0.135667 7 1 0 1.654715 -2.514059 -0.202481 8 1 0 1.981935 2.403476 0.239224 9 1 0 4.020266 1.015104 0.448393 10 1 0 3.854145 -1.465396 0.234953 11 8 0 -1.707019 1.033178 -0.784036 12 6 0 -0.737575 -1.341111 -0.562635 13 1 0 -0.875621 -1.484591 -1.642232 14 1 0 -0.805211 -2.321647 -0.079334 15 6 0 -0.555038 1.634149 -0.163742 16 1 0 -0.364587 2.531437 -0.759659 17 1 0 -0.823475 1.949951 0.852760 18 8 0 -2.137072 -0.240483 1.454589 19 16 0 -2.224551 -0.390334 -0.026799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1622099 0.7329840 0.6204922 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 705.9907839923 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001301 0.000002 -0.000172 Ang= 0.15 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) = -858.249284174 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 -0.000153290 -0.000052491 -0.000008824 2 6 0.000033260 0.000201180 -0.000073934 3 6 0.000022289 -0.000163060 0.000030740 4 6 -0.000135469 -0.000021796 -0.000011679 5 6 0.000071832 0.000136406 -0.000070367 6 6 0.000086966 -0.000098372 0.000094966 7 1 0.000008715 -0.000008599 0.000005471 8 1 0.000015113 0.000015342 0.000003042 9 1 0.000006971 -0.000002760 -0.000009969 10 1 -0.000000529 0.000000993 0.000009490 11 8 0.000113341 -0.000276476 -0.000119629 12 6 0.000088692 -0.000059172 0.000071384 13 1 -0.000005376 -0.000009828 -0.000003925 14 1 0.000003365 0.000009766 -0.000041246 15 6 0.000096445 0.000078493 -0.000010834 16 1 -0.000034392 -0.000009015 0.000033336 17 1 -0.000007034 -0.000005484 0.000021733 18 8 0.000001512 0.000012208 0.000048029 19 16 -0.000212411 0.000252665 0.000032216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276476 RMS 0.000086776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289617 RMS 0.000041059 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -6.61D-06 DEPred=-5.11D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 2.0182D+00 8.4004D-02 Trust test= 1.29D+00 RLast= 2.80D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 1 0 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00622 0.01468 0.01649 0.01832 Eigenvalues --- 0.02083 0.02106 0.02114 0.02137 0.02156 Eigenvalues --- 0.02261 0.04857 0.05698 0.06579 0.07471 Eigenvalues --- 0.08079 0.09903 0.11512 0.12623 0.13317 Eigenvalues --- 0.15707 0.15982 0.16006 0.16038 0.16215 Eigenvalues --- 0.18626 0.20341 0.22015 0.22314 0.24146 Eigenvalues --- 0.24462 0.27085 0.32084 0.32609 0.32758 Eigenvalues --- 0.32946 0.33116 0.33535 0.34883 0.34911 Eigenvalues --- 0.35005 0.35031 0.35278 0.39666 0.41465 Eigenvalues --- 0.43196 0.44292 0.45803 0.46099 0.49115 Eigenvalues --- 0.79049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.55043819D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22859 -0.22901 0.01981 -0.02994 0.01056 Iteration 1 RMS(Cart)= 0.00173316 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64767 0.00009 0.00001 0.00025 0.00026 2.64793 R2 2.63188 -0.00009 -0.00002 -0.00021 -0.00023 2.63165 R3 2.05545 0.00001 0.00001 0.00002 0.00003 2.05548 R4 2.65294 -0.00009 -0.00008 -0.00023 -0.00031 2.65263 R5 2.85742 0.00004 0.00002 0.00018 0.00020 2.85762 R6 2.64482 0.00005 0.00005 0.00010 0.00015 2.64498 R7 2.86174 0.00004 -0.00008 0.00013 0.00005 2.86179 R8 2.63172 -0.00009 -0.00001 -0.00023 -0.00024 2.63148 R9 2.05655 0.00001 0.00000 0.00003 0.00003 2.05658 R10 2.63783 0.00012 0.00000 0.00026 0.00026 2.63809 R11 2.05314 0.00000 0.00000 -0.00001 -0.00002 2.05312 R12 2.05301 0.00000 -0.00001 0.00001 0.00000 2.05301 R13 2.72081 -0.00004 0.00023 -0.00016 0.00007 2.72087 R14 3.20008 -0.00029 -0.00059 -0.00075 -0.00135 3.19873 R15 2.07455 0.00000 -0.00006 0.00005 -0.00001 2.07454 R16 2.06975 0.00000 0.00002 -0.00003 -0.00001 2.06974 R17 3.48561 -0.00005 0.00029 -0.00058 -0.00029 3.48532 R18 2.06708 0.00001 -0.00001 0.00005 0.00003 2.06712 R19 2.07446 -0.00002 -0.00002 -0.00009 -0.00011 2.07435 R20 2.81856 -0.00005 -0.00008 -0.00012 -0.00020 2.81836 A1 2.11441 -0.00002 0.00013 -0.00011 0.00002 2.11443 A2 2.07845 0.00000 -0.00009 0.00002 -0.00007 2.07838 A3 2.09033 0.00002 -0.00004 0.00009 0.00005 2.09037 A4 2.07996 0.00001 -0.00006 0.00003 -0.00003 2.07992 A5 2.07653 -0.00002 -0.00006 -0.00012 -0.00019 2.07634 A6 2.12634 0.00001 0.00015 0.00008 0.00024 2.12658 A7 2.08256 0.00002 -0.00004 0.00010 0.00006 2.08261 A8 2.13004 0.00000 0.00030 0.00006 0.00037 2.13042 A9 2.06887 -0.00002 -0.00018 -0.00016 -0.00036 2.06852 A10 2.11413 -0.00002 0.00009 -0.00010 0.00000 2.11413 A11 2.08007 -0.00001 0.00002 -0.00009 -0.00007 2.08000 A12 2.08898 0.00003 -0.00011 0.00019 0.00008 2.08906 A13 2.08760 0.00001 -0.00005 0.00006 0.00000 2.08761 A14 2.09458 -0.00001 -0.00005 -0.00001 -0.00006 2.09452 A15 2.10100 0.00000 0.00010 -0.00005 0.00006 2.10106 A16 2.08767 0.00000 -0.00007 0.00003 -0.00004 2.08762 A17 2.09401 0.00000 -0.00004 0.00000 -0.00004 2.09398 A18 2.10150 0.00000 0.00011 -0.00003 0.00008 2.10158 A19 1.98532 0.00001 0.00066 0.00027 0.00096 1.98627 A20 1.95425 0.00002 0.00033 0.00011 0.00044 1.95469 A21 1.94665 0.00001 -0.00021 -0.00015 -0.00036 1.94628 A22 1.98650 -0.00007 -0.00030 -0.00012 -0.00041 1.98608 A23 1.88512 0.00001 0.00005 0.00005 0.00010 1.88522 A24 1.82522 0.00001 0.00023 0.00044 0.00067 1.82589 A25 1.85824 0.00002 -0.00008 -0.00031 -0.00040 1.85784 A26 1.99500 -0.00001 0.00001 -0.00003 0.00000 1.99500 A27 1.94004 -0.00003 0.00007 -0.00046 -0.00040 1.93964 A28 1.91649 0.00000 0.00038 -0.00004 0.00033 1.91683 A29 1.82037 0.00003 -0.00045 0.00028 -0.00018 1.82019 A30 1.90008 -0.00001 0.00007 0.00006 0.00013 1.90020 A31 1.88710 0.00002 -0.00012 0.00023 0.00011 1.88721 A32 1.62786 0.00007 -0.00013 0.00050 0.00039 1.62824 A33 1.91957 -0.00002 0.00025 -0.00019 0.00006 1.91963 A34 1.86820 0.00000 -0.00009 -0.00009 -0.00018 1.86802 D1 -0.01006 0.00000 0.00017 0.00030 0.00047 -0.00959 D2 3.10360 0.00000 0.00125 -0.00019 0.00105 3.10465 D3 3.13266 0.00000 -0.00008 0.00043 0.00035 3.13301 D4 -0.03687 0.00000 0.00100 -0.00006 0.00094 -0.03593 D5 0.00582 0.00001 0.00007 0.00059 0.00066 0.00647 D6 -3.13935 0.00000 0.00019 -0.00007 0.00012 -3.13922 D7 -3.13691 0.00001 0.00032 0.00045 0.00077 -3.13614 D8 0.00111 0.00000 0.00044 -0.00020 0.00024 0.00135 D9 0.00520 0.00000 -0.00049 -0.00049 -0.00098 0.00422 D10 -3.07257 0.00000 -0.00179 -0.00054 -0.00234 -3.07491 D11 -3.10764 0.00000 -0.00160 0.00003 -0.00157 -3.10921 D12 0.09778 0.00000 -0.00290 -0.00003 -0.00293 0.09485 D13 -1.50283 0.00001 0.00016 0.00137 0.00153 -1.50130 D14 0.61200 0.00004 0.00031 0.00141 0.00172 0.61373 D15 2.71489 0.00003 -0.00017 0.00080 0.00063 2.71552 D16 1.61006 0.00001 0.00126 0.00086 0.00213 1.61218 D17 -2.55829 0.00003 0.00142 0.00090 0.00231 -2.55598 D18 -0.45540 0.00002 0.00093 0.00030 0.00122 -0.45418 D19 0.00382 -0.00001 0.00059 -0.00021 0.00038 0.00420 D20 -3.13726 0.00000 0.00046 -0.00001 0.00045 -3.13682 D21 3.08383 -0.00001 0.00187 -0.00015 0.00172 3.08555 D22 -0.05725 0.00000 0.00174 0.00004 0.00178 -0.05547 D23 -0.34955 0.00003 0.00368 0.00021 0.00389 -0.34567 D24 -2.40441 0.00001 0.00421 0.00020 0.00441 -2.40001 D25 1.79142 0.00001 0.00407 0.00023 0.00431 1.79572 D26 2.85538 0.00003 0.00239 0.00014 0.00253 2.85791 D27 0.80052 0.00002 0.00291 0.00014 0.00305 0.80357 D28 -1.28683 0.00001 0.00278 0.00017 0.00294 -1.28389 D29 -0.00812 0.00002 -0.00035 0.00110 0.00074 -0.00738 D30 3.13449 0.00001 -0.00016 0.00051 0.00034 3.13483 D31 3.13295 0.00001 -0.00022 0.00090 0.00068 3.13364 D32 -0.00762 0.00000 -0.00003 0.00031 0.00028 -0.00734 D33 0.00329 -0.00002 0.00002 -0.00128 -0.00126 0.00203 D34 -3.13472 -0.00001 -0.00011 -0.00061 -0.00072 -3.13544 D35 -3.13933 -0.00001 -0.00017 -0.00068 -0.00085 -3.14018 D36 0.00585 0.00000 -0.00029 -0.00002 -0.00032 0.00553 D37 1.02967 -0.00002 -0.00195 -0.00054 -0.00249 1.02718 D38 -3.13142 -0.00004 -0.00218 -0.00094 -0.00311 -3.13453 D39 -1.12020 0.00000 -0.00251 -0.00051 -0.00302 -1.12321 D40 -1.20406 -0.00003 -0.00004 0.00040 0.00035 -1.20371 D41 0.70632 0.00000 -0.00014 0.00047 0.00033 0.70665 D42 0.88932 0.00001 0.00029 -0.00042 -0.00013 0.88919 D43 -1.06644 0.00000 0.00009 -0.00038 -0.00029 -1.06674 D44 -1.24876 0.00001 -0.00011 -0.00080 -0.00090 -1.24967 D45 3.07865 0.00000 -0.00031 -0.00075 -0.00106 3.07759 D46 3.04117 -0.00001 -0.00023 -0.00091 -0.00115 3.04002 D47 1.08540 -0.00002 -0.00044 -0.00087 -0.00131 1.08409 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007719 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-6.965451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631768 -1.394325 0.624611 2 6 0 -0.551032 -0.505272 0.553728 3 6 0 -0.748892 0.769462 0.000274 4 6 0 -2.020633 1.125688 -0.463226 5 6 0 -3.091584 0.239570 -0.379782 6 6 0 -2.895515 -1.029901 0.166899 7 1 0 -1.474952 -2.384611 1.046351 8 1 0 -2.170259 2.112972 -0.895972 9 1 0 -4.072554 0.537420 -0.739488 10 1 0 -3.720568 -1.733596 0.233082 11 8 0 1.546717 1.476901 0.625671 12 6 0 0.788232 -0.934779 1.109246 13 1 0 0.870873 -0.733089 2.185190 14 1 0 0.964689 -2.004010 0.950510 15 6 0 0.389652 1.750409 -0.186415 16 1 0 0.090036 2.762000 0.102495 17 1 0 0.693166 1.772175 -1.241093 18 8 0 2.214627 -0.365200 -1.099397 19 16 0 2.222960 -0.051703 0.358669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401225 0.000000 3 C 2.418934 1.403712 0.000000 4 C 2.772196 2.419494 1.399662 0.000000 5 C 2.410286 2.807247 2.431755 1.392517 0.000000 6 C 1.392609 2.433408 2.805969 2.410195 1.396016 7 H 1.087714 2.151330 3.401414 3.859894 3.396127 8 H 3.860476 3.402753 2.151409 1.088296 2.150564 9 H 3.398506 3.893679 3.412890 2.152384 1.086465 10 H 2.152088 3.414316 3.892346 3.398547 2.159770 11 O 4.283306 2.886994 2.482219 3.746336 4.904667 12 C 2.510470 1.512185 2.548923 3.822030 4.318480 13 H 3.022557 2.176093 3.107275 4.339350 4.819358 14 H 2.686916 2.168193 3.395800 4.550363 4.822518 15 C 3.825344 2.553585 1.514395 2.505269 3.799872 16 H 4.529046 3.360007 2.164361 2.729924 4.088759 17 H 4.348896 3.155341 2.150804 2.896158 4.173137 18 O 4.338901 3.225107 3.358450 4.534853 5.388829 19 S 4.090513 2.817588 3.103976 4.479938 5.373503 6 7 8 9 10 6 C 0.000000 7 H 2.150970 0.000000 8 H 3.396077 4.948163 0.000000 9 H 2.159504 4.298259 2.474990 0.000000 10 H 1.086406 2.475483 4.298174 2.495457 0.000000 11 O 5.121323 4.921252 4.066436 5.858540 6.181076 12 C 3.803559 2.688489 4.697058 5.404853 4.662086 13 H 4.283372 3.086644 5.180937 5.882636 5.088523 14 H 4.057599 2.471010 5.494264 5.889718 4.747574 15 C 4.318249 4.700516 2.681057 4.657093 5.404459 16 H 4.826611 5.461470 2.554821 4.794252 5.894755 17 H 4.765785 5.216513 2.904213 4.948567 5.826205 18 O 5.306495 4.721785 5.040828 6.361832 6.234946 19 S 5.214636 4.426050 5.055721 6.417672 6.178192 11 12 13 14 15 11 O 0.000000 12 C 2.573973 0.000000 13 H 2.787995 1.097799 0.000000 14 H 3.544152 1.095258 1.774395 0.000000 15 C 1.439823 3.007962 3.467542 3.964710 0.000000 16 H 2.011744 3.894509 4.142822 4.919248 1.093871 17 H 2.073776 3.586186 4.248217 4.374520 1.097698 18 O 2.610613 2.690191 3.567847 2.906916 2.939366 19 S 1.692697 1.844352 2.372469 2.396878 2.627878 16 17 18 19 16 H 0.000000 17 H 1.774471 0.000000 18 O 3.967091 2.627412 0.000000 19 S 3.540044 2.868107 1.491411 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 1.730345 -1.432685 -0.111968 2 6 0 0.572227 -0.655426 -0.246361 3 6 0 0.665487 0.739247 -0.117525 4 6 0 1.912222 1.322321 0.136895 5 6 0 3.059894 0.543199 0.259059 6 6 0 2.968141 -0.844259 0.134963 7 1 0 1.655085 -2.513878 -0.204050 8 1 0 1.980994 2.403460 0.240799 9 1 0 4.019432 1.015509 0.450408 10 1 0 3.854256 -1.465021 0.233630 11 8 0 -1.707547 1.032248 -0.784064 12 6 0 -0.737787 -1.341690 -0.561973 13 1 0 -0.876216 -1.487082 -1.641260 14 1 0 -0.805124 -2.321326 -0.076825 15 6 0 -0.555004 1.634483 -0.165962 16 1 0 -0.364068 2.529519 -0.765134 17 1 0 -0.822919 1.953962 0.849467 18 8 0 -2.135867 -0.239830 1.455056 19 16 0 -2.224205 -0.390352 -0.026108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619186 0.7331373 0.6206307 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 706.0293173051 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 -0.000047 -0.000037 Ang= 0.02 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) = -858.249285020 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 -0.000063910 -0.000030679 0.000003102 2 6 0.000018011 0.000080140 -0.000014232 3 6 -0.000002587 -0.000064521 0.000041473 4 6 -0.000073184 -0.000010193 -0.000029469 5 6 0.000026408 0.000068828 -0.000004425 6 6 0.000053161 -0.000048068 0.000009308 7 1 0.000006207 0.000000933 0.000003509 8 1 0.000009436 0.000006277 0.000008004 9 1 -0.000006638 -0.000007792 0.000002439 10 1 -0.000007011 0.000006970 -0.000003040 11 8 0.000047807 -0.000061421 -0.000055728 12 6 0.000012740 -0.000061922 0.000017007 13 1 -0.000006546 0.000011954 -0.000015001 14 1 -0.000000403 -0.000003557 -0.000011819 15 6 0.000083431 0.000020324 0.000011866 16 1 -0.000015354 -0.000010353 0.000015940 17 1 0.000006139 -0.000017999 0.000001169 18 8 0.000001723 -0.000014697 -0.000064699 19 16 -0.000089429 0.000135777 0.000084595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135777 RMS 0.000041001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113492 RMS 0.000020012 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -8.46D-07 DEPred=-6.97D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.27D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 0 1 1 1 0 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00590 0.01483 0.01648 0.01839 Eigenvalues --- 0.02085 0.02106 0.02116 0.02132 0.02151 Eigenvalues --- 0.02320 0.04934 0.05686 0.06577 0.07480 Eigenvalues --- 0.08196 0.09891 0.11540 0.12546 0.13293 Eigenvalues --- 0.15541 0.16001 0.16013 0.16100 0.16344 Eigenvalues --- 0.18922 0.20404 0.22023 0.22341 0.24068 Eigenvalues --- 0.24428 0.27072 0.30084 0.32328 0.32635 Eigenvalues --- 0.32850 0.33059 0.33354 0.33931 0.34895 Eigenvalues --- 0.34945 0.35012 0.35044 0.39760 0.41458 Eigenvalues --- 0.42892 0.44279 0.45804 0.46124 0.48538 Eigenvalues --- 0.79338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.09961981D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18080 -0.13422 -0.10396 0.04035 0.01704 Iteration 1 RMS(Cart)= 0.00025180 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64793 0.00004 0.00008 0.00004 0.00012 2.64805 R2 2.63165 -0.00003 -0.00006 -0.00004 -0.00010 2.63155 R3 2.05548 0.00000 0.00001 -0.00001 0.00000 2.05548 R4 2.65263 -0.00004 -0.00008 -0.00004 -0.00013 2.65251 R5 2.85762 0.00000 0.00000 0.00004 0.00004 2.85765 R6 2.64498 0.00004 0.00005 0.00006 0.00011 2.64509 R7 2.86179 0.00005 0.00006 0.00008 0.00014 2.86193 R8 2.63148 -0.00003 -0.00005 -0.00006 -0.00011 2.63137 R9 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R10 2.63809 0.00004 0.00006 0.00005 0.00011 2.63820 R11 2.05312 0.00000 0.00000 0.00001 0.00001 2.05313 R12 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R13 2.72087 -0.00005 -0.00003 -0.00004 -0.00006 2.72081 R14 3.19873 -0.00011 -0.00032 -0.00017 -0.00049 3.19825 R15 2.07454 -0.00001 0.00001 -0.00005 -0.00004 2.07450 R16 2.06974 0.00000 -0.00002 0.00002 0.00000 2.06974 R17 3.48532 0.00001 0.00001 0.00001 0.00002 3.48534 R18 2.06712 0.00000 0.00003 -0.00004 0.00000 2.06711 R19 2.07435 0.00000 -0.00003 0.00001 -0.00002 2.07433 R20 2.81836 0.00007 -0.00009 0.00016 0.00007 2.81843 A1 2.11443 -0.00001 0.00000 -0.00005 -0.00005 2.11438 A2 2.07838 0.00000 -0.00001 -0.00002 -0.00003 2.07835 A3 2.09037 0.00001 0.00001 0.00007 0.00008 2.09045 A4 2.07992 0.00001 0.00000 0.00003 0.00002 2.07994 A5 2.07634 0.00000 -0.00001 -0.00003 -0.00004 2.07630 A6 2.12658 0.00000 0.00002 0.00000 0.00003 2.12661 A7 2.08261 0.00001 0.00001 0.00002 0.00003 2.08264 A8 2.13042 0.00000 0.00003 0.00003 0.00006 2.13048 A9 2.06852 0.00000 -0.00003 -0.00006 -0.00010 2.06842 A10 2.11413 -0.00001 0.00000 -0.00004 -0.00004 2.11408 A11 2.08000 -0.00001 -0.00003 -0.00003 -0.00006 2.07994 A12 2.08906 0.00002 0.00003 0.00007 0.00010 2.08916 A13 2.08761 0.00000 0.00000 0.00001 0.00001 2.08762 A14 2.09452 0.00001 0.00001 0.00006 0.00007 2.09459 A15 2.10106 -0.00001 -0.00001 -0.00007 -0.00008 2.10098 A16 2.08762 0.00001 0.00000 0.00003 0.00003 2.08766 A17 2.09398 0.00001 -0.00001 0.00006 0.00005 2.09403 A18 2.10158 -0.00001 0.00001 -0.00009 -0.00009 2.10149 A19 1.98627 -0.00003 0.00010 -0.00006 0.00005 1.98632 A20 1.95469 0.00000 0.00008 -0.00010 -0.00002 1.95467 A21 1.94628 0.00000 -0.00002 0.00003 0.00000 1.94629 A22 1.98608 -0.00003 -0.00019 0.00007 -0.00012 1.98597 A23 1.88522 0.00001 0.00002 0.00013 0.00015 1.88537 A24 1.82589 0.00000 0.00010 -0.00005 0.00005 1.82594 A25 1.85784 0.00002 0.00003 -0.00008 -0.00005 1.85778 A26 1.99500 0.00002 0.00021 -0.00008 0.00013 1.99513 A27 1.93964 -0.00002 -0.00019 -0.00005 -0.00024 1.93941 A28 1.91683 -0.00001 0.00001 -0.00005 -0.00005 1.91678 A29 1.82019 0.00000 -0.00002 0.00003 0.00001 1.82020 A30 1.90020 -0.00001 -0.00007 0.00004 -0.00003 1.90017 A31 1.88721 0.00002 0.00005 0.00013 0.00019 1.88740 A32 1.62824 0.00005 0.00015 0.00018 0.00033 1.62857 A33 1.91963 0.00000 -0.00009 0.00009 0.00000 1.91964 A34 1.86802 -0.00001 0.00002 -0.00014 -0.00012 1.86791 D1 -0.00959 0.00000 0.00007 0.00008 0.00015 -0.00944 D2 3.10465 0.00001 0.00030 0.00018 0.00049 3.10514 D3 3.13301 0.00000 0.00007 -0.00003 0.00004 3.13305 D4 -0.03593 0.00001 0.00030 0.00007 0.00037 -0.03556 D5 0.00647 0.00000 -0.00008 -0.00011 -0.00019 0.00628 D6 -3.13922 0.00000 0.00007 -0.00010 -0.00003 -3.13926 D7 -3.13614 0.00000 -0.00008 0.00000 -0.00007 -3.13621 D8 0.00135 0.00000 0.00007 0.00001 0.00008 0.00143 D9 0.00422 0.00000 -0.00006 -0.00003 -0.00008 0.00413 D10 -3.07491 0.00001 -0.00022 0.00017 -0.00005 -3.07496 D11 -3.10921 -0.00001 -0.00030 -0.00013 -0.00043 -3.10964 D12 0.09485 0.00000 -0.00047 0.00007 -0.00039 0.09446 D13 -1.50130 -0.00001 -0.00029 0.00027 -0.00002 -1.50132 D14 0.61373 0.00001 -0.00023 0.00039 0.00016 0.61388 D15 2.71552 0.00001 -0.00035 0.00036 0.00001 2.71553 D16 1.61218 0.00000 -0.00005 0.00037 0.00032 1.61251 D17 -2.55598 0.00001 0.00001 0.00049 0.00050 -2.55547 D18 -0.45418 0.00002 -0.00011 0.00046 0.00035 -0.45383 D19 0.00420 0.00000 0.00006 0.00000 0.00006 0.00426 D20 -3.13682 0.00000 -0.00008 0.00003 -0.00005 -3.13686 D21 3.08555 -0.00001 0.00022 -0.00019 0.00003 3.08558 D22 -0.05547 -0.00001 0.00008 -0.00016 -0.00007 -0.05554 D23 -0.34567 0.00000 0.00098 -0.00049 0.00048 -0.34518 D24 -2.40001 -0.00001 0.00100 -0.00044 0.00056 -2.39945 D25 1.79572 -0.00001 0.00105 -0.00054 0.00051 1.79623 D26 2.85791 0.00000 0.00081 -0.00029 0.00051 2.85842 D27 0.80357 0.00000 0.00083 -0.00024 0.00059 0.80416 D28 -1.28389 0.00000 0.00088 -0.00034 0.00054 -1.28335 D29 -0.00738 0.00000 -0.00007 -0.00003 -0.00010 -0.00748 D30 3.13483 0.00000 0.00003 0.00003 0.00006 3.13490 D31 3.13364 0.00000 0.00007 -0.00006 0.00001 3.13364 D32 -0.00734 0.00000 0.00017 0.00000 0.00017 -0.00717 D33 0.00203 0.00001 0.00008 0.00008 0.00016 0.00219 D34 -3.13544 0.00000 -0.00007 0.00007 0.00000 -3.13543 D35 -3.14018 0.00000 -0.00002 0.00002 0.00000 -3.14018 D36 0.00553 0.00000 -0.00017 0.00001 -0.00016 0.00538 D37 1.02718 -0.00001 -0.00085 0.00034 -0.00051 1.02668 D38 -3.13453 -0.00002 -0.00097 0.00025 -0.00072 -3.13526 D39 -1.12321 0.00000 -0.00095 0.00044 -0.00052 -1.12373 D40 -1.20371 0.00000 0.00020 0.00008 0.00028 -1.20343 D41 0.70665 0.00001 0.00027 0.00002 0.00029 0.70694 D42 0.88919 0.00001 0.00028 -0.00045 -0.00017 0.88903 D43 -1.06674 -0.00001 0.00032 -0.00059 -0.00027 -1.06700 D44 -1.24967 0.00002 0.00023 -0.00034 -0.00011 -1.24977 D45 3.07759 0.00001 0.00027 -0.00047 -0.00021 3.07738 D46 3.04002 0.00001 0.00015 -0.00043 -0.00027 3.03975 D47 1.08409 -0.00001 0.00019 -0.00056 -0.00037 1.08372 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-7.696451D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4012 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3926 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4037 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5122 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5144 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3925 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0865 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(11,15) 1.4398 -DE/DX = 0.0 ! ! R14 R(11,19) 1.6927 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.0978 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0953 -DE/DX = 0.0 ! ! R17 R(12,19) 1.8444 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0939 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0977 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4914 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 121.148 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0825 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7695 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1707 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9658 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.8443 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3249 -DE/DX = 0.0 ! ! A8 A(2,3,15) 122.0639 -DE/DX = 0.0 ! ! A9 A(4,3,15) 118.5172 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1305 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.1754 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.6941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6111 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0072 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.3817 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6121 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.976 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.4115 -DE/DX = 0.0 ! ! A19 A(15,11,19) 113.8051 -DE/DX = 0.0 ! ! A20 A(2,12,13) 111.9956 -DE/DX = 0.0 ! ! A21 A(2,12,14) 111.5138 -DE/DX = 0.0 ! ! A22 A(2,12,19) 113.7943 -DE/DX = 0.0 ! ! A23 A(13,12,14) 108.0154 -DE/DX = 0.0 ! ! A24 A(13,12,19) 104.6156 -DE/DX = 0.0 ! ! A25 A(14,12,19) 106.4461 -DE/DX = 0.0 ! ! A26 A(3,15,11) 114.305 -DE/DX = 0.0 ! ! A27 A(3,15,16) 111.1334 -DE/DX = 0.0 ! ! A28 A(3,15,17) 109.8261 -DE/DX = 0.0 ! ! A29 A(11,15,16) 104.2893 -DE/DX = 0.0 ! ! A30 A(11,15,17) 108.8735 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.1293 -DE/DX = 0.0 ! ! A32 A(11,19,12) 93.2914 -DE/DX = 0.0 ! ! A33 A(11,19,18) 109.9868 -DE/DX = 0.0 ! ! A34 A(12,19,18) 107.0299 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.5497 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 177.8834 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5083 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -2.0586 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3709 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.8643 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6876 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0773 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2417 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -176.1791 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -178.1445 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) 5.4346 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -86.0181 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 35.1639 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 155.588 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 92.3714 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -146.4467 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -26.0226 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.2408 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.7263 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 176.789 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -3.1782 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) -19.8052 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -137.5102 -DE/DX = 0.0 ! ! D25 D(2,3,15,17) 102.8873 -DE/DX = 0.0 ! ! D26 D(4,3,15,11) 163.7462 -DE/DX = 0.0 ! ! D27 D(4,3,15,16) 46.0412 -DE/DX = 0.0 ! ! D28 D(4,3,15,17) -73.5614 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.4229 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.6127 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.5441 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.4204 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1166 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6472 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9191 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.3171 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) 58.8532 -DE/DX = 0.0 ! ! D38 D(19,11,15,16) -179.5955 -DE/DX = 0.0 ! ! D39 D(19,11,15,17) -64.3554 -DE/DX = 0.0 ! ! D40 D(15,11,19,12) -68.9674 -DE/DX = 0.0 ! ! D41 D(15,11,19,18) 40.4879 -DE/DX = 0.0 ! ! D42 D(2,12,19,11) 50.947 -DE/DX = 0.0 ! ! D43 D(2,12,19,18) -61.1196 -DE/DX = 0.0 ! ! D44 D(13,12,19,11) -71.6005 -DE/DX = 0.0 ! ! D45 D(13,12,19,18) 176.3329 -DE/DX = 0.0 ! ! D46 D(14,12,19,11) 174.1803 -DE/DX = 0.0 ! ! D47 D(14,12,19,18) 62.1138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631768 -1.394325 0.624611 2 6 0 -0.551032 -0.505272 0.553728 3 6 0 -0.748892 0.769462 0.000274 4 6 0 -2.020633 1.125688 -0.463226 5 6 0 -3.091584 0.239570 -0.379782 6 6 0 -2.895515 -1.029901 0.166899 7 1 0 -1.474952 -2.384611 1.046351 8 1 0 -2.170259 2.112972 -0.895972 9 1 0 -4.072554 0.537420 -0.739488 10 1 0 -3.720568 -1.733596 0.233082 11 8 0 1.546717 1.476901 0.625671 12 6 0 0.788232 -0.934779 1.109246 13 1 0 0.870873 -0.733089 2.185190 14 1 0 0.964689 -2.004010 0.950510 15 6 0 0.389652 1.750409 -0.186415 16 1 0 0.090036 2.762000 0.102495 17 1 0 0.693166 1.772175 -1.241093 18 8 0 2.214627 -0.365200 -1.099397 19 16 0 2.222960 -0.051703 0.358669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401225 0.000000 3 C 2.418934 1.403712 0.000000 4 C 2.772196 2.419494 1.399662 0.000000 5 C 2.410286 2.807247 2.431755 1.392517 0.000000 6 C 1.392609 2.433408 2.805969 2.410195 1.396016 7 H 1.087714 2.151330 3.401414 3.859894 3.396127 8 H 3.860476 3.402753 2.151409 1.088296 2.150564 9 H 3.398506 3.893679 3.412890 2.152384 1.086465 10 H 2.152088 3.414316 3.892346 3.398547 2.159770 11 O 4.283306 2.886994 2.482219 3.746336 4.904667 12 C 2.510470 1.512185 2.548923 3.822030 4.318480 13 H 3.022557 2.176093 3.107275 4.339350 4.819358 14 H 2.686916 2.168193 3.395800 4.550363 4.822518 15 C 3.825344 2.553585 1.514395 2.505269 3.799872 16 H 4.529046 3.360007 2.164361 2.729924 4.088759 17 H 4.348896 3.155341 2.150804 2.896158 4.173137 18 O 4.338901 3.225107 3.358450 4.534853 5.388829 19 S 4.090513 2.817588 3.103976 4.479938 5.373503 6 7 8 9 10 6 C 0.000000 7 H 2.150970 0.000000 8 H 3.396077 4.948163 0.000000 9 H 2.159504 4.298259 2.474990 0.000000 10 H 1.086406 2.475483 4.298174 2.495457 0.000000 11 O 5.121323 4.921252 4.066436 5.858540 6.181076 12 C 3.803559 2.688489 4.697058 5.404853 4.662086 13 H 4.283372 3.086644 5.180937 5.882636 5.088523 14 H 4.057599 2.471010 5.494264 5.889718 4.747574 15 C 4.318249 4.700516 2.681057 4.657093 5.404459 16 H 4.826611 5.461470 2.554821 4.794252 5.894755 17 H 4.765785 5.216513 2.904213 4.948567 5.826205 18 O 5.306495 4.721785 5.040828 6.361832 6.234946 19 S 5.214636 4.426050 5.055721 6.417672 6.178192 11 12 13 14 15 11 O 0.000000 12 C 2.573973 0.000000 13 H 2.787995 1.097799 0.000000 14 H 3.544152 1.095258 1.774395 0.000000 15 C 1.439823 3.007962 3.467542 3.964710 0.000000 16 H 2.011744 3.894509 4.142822 4.919248 1.093871 17 H 2.073776 3.586186 4.248217 4.374520 1.097698 18 O 2.610613 2.690191 3.567847 2.906916 2.939366 19 S 1.692697 1.844352 2.372469 2.396878 2.627878 16 17 18 19 16 H 0.000000 17 H 1.774471 0.000000 18 O 3.967091 2.627412 0.000000 19 S 3.540044 2.868107 1.491411 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 1.730345 -1.432685 -0.111968 2 6 0 0.572227 -0.655426 -0.246361 3 6 0 0.665487 0.739247 -0.117525 4 6 0 1.912222 1.322321 0.136895 5 6 0 3.059894 0.543199 0.259059 6 6 0 2.968141 -0.844259 0.134963 7 1 0 1.655085 -2.513878 -0.204050 8 1 0 1.980994 2.403460 0.240799 9 1 0 4.019432 1.015509 0.450408 10 1 0 3.854256 -1.465021 0.233630 11 8 0 -1.707547 1.032248 -0.784064 12 6 0 -0.737787 -1.341690 -0.561973 13 1 0 -0.876216 -1.487082 -1.641260 14 1 0 -0.805124 -2.321326 -0.076825 15 6 0 -0.555004 1.634483 -0.165962 16 1 0 -0.364068 2.529519 -0.765134 17 1 0 -0.822919 1.953962 0.849467 18 8 0 -2.135867 -0.239830 1.455056 19 16 0 -2.224205 -0.390352 -0.026108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619186 0.7331373 0.6206307 ********************************************************************** 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 -- -89.02505 -19.18233 -19.13062 -10.25102 -10.22425 Alpha occ. eigenvalues -- -10.21482 -10.20868 -10.20002 -10.19939 -10.19871 Alpha occ. eigenvalues -- -10.19794 -8.06701 -6.03259 -6.02974 -6.02398 Alpha occ. eigenvalues -- -1.07309 -1.00106 -0.86978 -0.79880 -0.77860 Alpha occ. eigenvalues -- -0.74144 -0.68001 -0.64432 -0.61388 -0.56304 Alpha occ. eigenvalues -- -0.52621 -0.50102 -0.48724 -0.47411 -0.46406 Alpha occ. eigenvalues -- -0.44475 -0.43362 -0.42622 -0.41933 -0.39065 Alpha occ. eigenvalues -- -0.37950 -0.36274 -0.35500 -0.34864 -0.30074 Alpha occ. eigenvalues -- -0.29551 -0.25750 -0.25102 -0.24355 Alpha virt. eigenvalues -- -0.01605 -0.01305 0.00505 0.04800 0.08705 Alpha virt. eigenvalues -- 0.09382 0.10682 0.11701 0.12074 0.14440 Alpha virt. eigenvalues -- 0.14800 0.16074 0.17292 0.19231 0.20501 Alpha virt. eigenvalues -- 0.23711 0.24702 0.29742 0.30476 0.31277 Alpha virt. eigenvalues -- 0.32017 0.35183 0.37275 0.41522 0.45055 Alpha virt. eigenvalues -- 0.47332 0.48831 0.51006 0.51230 0.52567 Alpha virt. eigenvalues -- 0.54629 0.55414 0.56698 0.58935 0.59406 Alpha virt. eigenvalues -- 0.60412 0.60806 0.61513 0.64174 0.65002 Alpha virt. eigenvalues -- 0.67540 0.68830 0.70560 0.71298 0.75957 Alpha virt. eigenvalues -- 0.78301 0.81105 0.81576 0.82719 0.83291 Alpha virt. eigenvalues -- 0.84396 0.84932 0.86853 0.87021 0.89872 Alpha virt. eigenvalues -- 0.90840 0.91906 0.93602 0.94654 0.95603 Alpha virt. eigenvalues -- 0.98534 1.03992 1.05246 1.06981 1.07797 Alpha virt. eigenvalues -- 1.08754 1.12782 1.14464 1.15379 1.17632 Alpha virt. eigenvalues -- 1.19487 1.22246 1.24030 1.24457 1.32822 Alpha virt. eigenvalues -- 1.37260 1.42973 1.43850 1.44879 1.47253 Alpha virt. eigenvalues -- 1.47898 1.49746 1.56780 1.59384 1.66632 Alpha virt. eigenvalues -- 1.69405 1.75283 1.77199 1.78388 1.81457 Alpha virt. eigenvalues -- 1.85084 1.85534 1.87109 1.88910 1.91284 Alpha virt. eigenvalues -- 1.91577 1.92066 1.93756 1.99077 2.02263 Alpha virt. eigenvalues -- 2.05599 2.06052 2.07405 2.13120 2.15558 Alpha virt. eigenvalues -- 2.16223 2.17572 2.22324 2.23578 2.25692 Alpha virt. eigenvalues -- 2.26849 2.27719 2.31079 2.34177 2.36422 Alpha virt. eigenvalues -- 2.41267 2.44970 2.52733 2.60326 2.63379 Alpha virt. eigenvalues -- 2.65135 2.72846 2.72935 2.76938 2.77843 Alpha virt. eigenvalues -- 2.79917 2.88528 2.93891 3.09885 3.40037 Alpha virt. eigenvalues -- 3.75888 3.94931 4.03366 4.08250 4.11073 Alpha virt. eigenvalues -- 4.12445 4.24742 4.27633 4.38544 4.41253 Alpha virt. eigenvalues -- 4.71658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974144 0.523124 -0.015066 -0.064179 -0.024960 0.530924 2 C 0.523124 4.755034 0.545320 -0.020934 -0.040888 -0.021250 3 C -0.015066 0.545320 4.853345 0.466812 -0.012897 -0.044154 4 C -0.064179 -0.020934 0.466812 5.024960 0.523116 -0.024830 5 C -0.024960 -0.040888 -0.012897 0.523116 4.857754 0.541868 6 C 0.530924 -0.021250 -0.044154 -0.024830 0.541868 4.859052 7 H 0.354341 -0.044841 0.005209 0.000741 0.004553 -0.042763 8 H 0.000696 0.004411 -0.051617 0.359748 -0.042320 0.004679 9 H 0.004424 0.000970 0.003563 -0.039362 0.358006 -0.041498 10 H -0.039349 0.003854 0.001062 0.004312 -0.041420 0.356961 11 O 0.000010 -0.025934 -0.010089 0.002887 -0.000068 0.000005 12 C -0.071288 0.255619 -0.038634 0.013113 -0.000317 0.007348 13 H -0.003341 -0.023286 -0.002560 -0.000217 0.000051 -0.000145 14 H -0.004697 -0.029365 0.003538 -0.000044 -0.000003 0.000110 15 C 0.009448 -0.028834 0.296696 -0.066116 0.005278 -0.000014 16 H -0.000092 0.002294 -0.038542 -0.002084 -0.000019 0.000009 17 H -0.000263 -0.004228 -0.038302 0.000231 -0.000238 0.000060 18 O 0.000129 0.007199 -0.008232 -0.000345 0.000006 -0.000005 19 S 0.003055 0.004227 -0.023361 -0.001097 0.000055 -0.000241 7 8 9 10 11 12 1 C 0.354341 0.000696 0.004424 -0.039349 0.000010 -0.071288 2 C -0.044841 0.004411 0.000970 0.003854 -0.025934 0.255619 3 C 0.005209 -0.051617 0.003563 0.001062 -0.010089 -0.038634 4 C 0.000741 0.359748 -0.039362 0.004312 0.002887 0.013113 5 C 0.004553 -0.042320 0.358006 -0.041420 -0.000068 -0.000317 6 C -0.042763 0.004679 -0.041498 0.356961 0.000005 0.007348 7 H 0.602928 0.000020 -0.000189 -0.005394 0.000002 -0.009335 8 H 0.000020 0.602320 -0.005375 -0.000192 0.000060 -0.000154 9 H -0.000189 -0.005375 0.589269 -0.005138 0.000000 0.000010 10 H -0.005394 -0.000192 -0.005138 0.590717 0.000000 -0.000219 11 O 0.000002 0.000060 0.000000 0.000000 8.495201 0.007815 12 C -0.009335 -0.000154 0.000010 -0.000219 0.007815 5.793018 13 H 0.000521 0.000002 0.000000 0.000000 0.000428 0.317317 14 H 0.004992 0.000003 0.000000 -0.000009 0.002601 0.344434 15 C -0.000162 -0.006420 -0.000149 0.000008 0.172947 -0.047232 16 H 0.000003 0.003778 -0.000002 0.000000 -0.031433 -0.000197 17 H 0.000002 0.001079 0.000003 0.000000 -0.036024 0.000431 18 O -0.000004 -0.000003 0.000000 0.000000 -0.035033 -0.052705 19 S 0.000174 0.000000 0.000000 0.000002 0.016941 0.055457 13 14 15 16 17 18 1 C -0.003341 -0.004697 0.009448 -0.000092 -0.000263 0.000129 2 C -0.023286 -0.029365 -0.028834 0.002294 -0.004228 0.007199 3 C -0.002560 0.003538 0.296696 -0.038542 -0.038302 -0.008232 4 C -0.000217 -0.000044 -0.066116 -0.002084 0.000231 -0.000345 5 C 0.000051 -0.000003 0.005278 -0.000019 -0.000238 0.000006 6 C -0.000145 0.000110 -0.000014 0.000009 0.000060 -0.000005 7 H 0.000521 0.004992 -0.000162 0.000003 0.000002 -0.000004 8 H 0.000002 0.000003 -0.006420 0.003778 0.001079 -0.000003 9 H 0.000000 0.000000 -0.000149 -0.000002 0.000003 0.000000 10 H 0.000000 -0.000009 0.000008 0.000000 0.000000 0.000000 11 O 0.000428 0.002601 0.172947 -0.031433 -0.036024 -0.035033 12 C 0.317317 0.344434 -0.047232 -0.000197 0.000431 -0.052705 13 H 0.544495 -0.027028 0.000908 0.000090 -0.000079 0.001912 14 H -0.027028 0.537449 -0.000047 0.000004 0.000103 0.000533 15 C 0.000908 -0.000047 5.036256 0.370453 0.358166 0.009016 16 H 0.000090 0.000004 0.370453 0.555043 -0.038801 0.000149 17 H -0.000079 0.000103 0.358166 -0.038801 0.565333 0.011654 18 O 0.001912 0.000533 0.009016 0.000149 0.011654 8.320880 19 S -0.005012 -0.023216 0.019504 0.005151 -0.009344 0.333044 19 1 C 0.003055 2 C 0.004227 3 C -0.023361 4 C -0.001097 5 C 0.000055 6 C -0.000241 7 H 0.000174 8 H 0.000000 9 H 0.000000 10 H 0.000002 11 O 0.016941 12 C 0.055457 13 H -0.005012 14 H -0.023216 15 C 0.019504 16 H 0.005151 17 H -0.009344 18 O 0.333044 19 S 14.689687 Mulliken charges: 1 1 C -0.177061 2 C 0.137510 3 C 0.107907 4 C -0.176713 5 C -0.127556 6 C -0.126117 7 H 0.129203 8 H 0.129286 9 H 0.135467 10 H 0.134804 11 O -0.560318 12 C -0.574481 13 H 0.195944 14 H 0.190642 15 C -0.129707 16 H 0.174196 17 H 0.190216 18 O -0.588195 19 S 0.934974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047859 2 C 0.137510 3 C 0.107907 4 C -0.047428 5 C 0.007910 6 C 0.008687 11 O -0.560318 12 C -0.187895 15 C 0.234705 18 O -0.588195 19 S 0.934974 Electronic spatial extent (au): = 1843.5010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4908 Y= -0.6185 Z= -1.7926 Tot= 3.1305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1747 YY= -60.9769 ZZ= -76.3039 XY= 2.3098 XZ= 4.6624 YZ= 2.5942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0229 YY= 8.1750 ZZ= -7.1521 XY= 2.3098 XZ= 4.6624 YZ= 2.5942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8388 YYY= 2.7038 ZZZ= -5.7097 XYY= -2.4208 XXY= -4.1957 XXZ= -1.7561 XZZ= -3.0927 YZZ= 0.7800 YYZ= 0.9461 XYZ= -3.2125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.2513 YYYY= -519.8942 ZZZZ= -203.2545 XXXY= 0.8734 XXXZ= 28.9232 YYYX= 2.0606 YYYZ= -4.8014 ZZZX= 7.0825 ZZZY= 1.4965 XXYY= -349.9282 XXZZ= -345.9360 YYZZ= -128.4622 XXYZ= 8.2741 YYXZ= -2.6541 ZZXY= 1.0388 N-N= 7.060293173051D+02 E-N=-3.428828841028D+03 KE= 8.525899270688D+02 1\1\GINC-CX1-102-19-1\FOpt\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\17-Nov -2017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine\\Title Card Required\\0,1\C,-1.6317683622,-1.3943252877,0.62461 12189\C,-0.5510316239,-0.5052722173,0.5537280954\C,-0.74889228,0.76946 2325,0.0002743577\C,-2.0206330214,1.1256875709,-0.463225744\C,-3.09158 41411,0.2395699699,-0.3797815851\C,-2.8955146313,-1.0299013404,0.16689 85686\H,-1.4749515699,-2.3846108734,1.0463507052\H,-2.1702592513,2.112 9716637,-0.8959719307\H,-4.0725539588,0.5374204873,-0.7394883775\H,-3. 720567536,-1.7335960752,0.2330819119\O,1.5467171047,1.4769005125,0.625 671443\C,0.7882323835,-0.9347785686,1.1092459736\H,0.8708728554,-0.733 0892377,2.1851898218\H,0.9646894139,-2.0040099085,0.9505095477\C,0.389 6517378,1.7504091223,-0.1864146891\H,0.0900363288,2.762000019,0.102494 7992\H,0.6931659706,1.7721752066,-1.2410933482\O,2.2146273554,-0.36519 96519,-1.099397311\S,2.2229602258,-0.0517027165,0.3586685428\\Version= ES64L-G09RevD.01\State=1-A\HF=-858.249285\RMSD=2.754e-09\RMSF=4.100e-0 5\Dipole=-0.9987871,-0.1117521,0.7119304\Quadrupole=-0.9025766,3.75585 34,-2.8532767,-0.8647943,4.3519157,-4.5125773\PG=C01 [X(C8H8O2S1)]\\@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 48 minutes 21.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 20:35:43 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,-1.6317683622,-1.3943252877,0.6246112189 C,0,-0.5510316239,-0.5052722173,0.5537280954 C,0,-0.74889228,0.769462325,0.0002743577 C,0,-2.0206330214,1.1256875709,-0.463225744 C,0,-3.0915841411,0.2395699699,-0.3797815851 C,0,-2.8955146313,-1.0299013404,0.1668985686 H,0,-1.4749515699,-2.3846108734,1.0463507052 H,0,-2.1702592513,2.1129716637,-0.8959719307 H,0,-4.0725539588,0.5374204873,-0.7394883775 H,0,-3.720567536,-1.7335960752,0.2330819119 O,0,1.5467171047,1.4769005125,0.625671443 C,0,0.7882323835,-0.9347785686,1.1092459736 H,0,0.8708728554,-0.7330892377,2.1851898218 H,0,0.9646894139,-2.0040099085,0.9505095477 C,0,0.3896517378,1.7504091223,-0.1864146891 H,0,0.0900363288,2.762000019,0.1024947992 H,0,0.6931659706,1.7721752066,-1.2410933482 O,0,2.2146273554,-0.3651996519,-1.099397311 S,0,2.2229602258,-0.0517027165,0.3586685428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4012 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3926 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4037 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5122 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3997 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3925 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.396 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.4398 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.6927 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.8444 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0977 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4914 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.148 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0825 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7695 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.1707 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.9658 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.8443 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3249 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 122.0639 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 118.5172 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.1305 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.1754 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.6941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6111 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0072 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.3817 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6121 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.976 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.4115 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 113.8051 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 111.9956 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 111.5138 calculate D2E/DX2 analytically ! ! A22 A(2,12,19) 113.7943 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 108.0154 calculate D2E/DX2 analytically ! ! A24 A(13,12,19) 104.6156 calculate D2E/DX2 analytically ! ! A25 A(14,12,19) 106.4461 calculate D2E/DX2 analytically ! ! A26 A(3,15,11) 114.305 calculate D2E/DX2 analytically ! ! A27 A(3,15,16) 111.1334 calculate D2E/DX2 analytically ! ! A28 A(3,15,17) 109.8261 calculate D2E/DX2 analytically ! ! A29 A(11,15,16) 104.2893 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 108.8735 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.1293 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 93.2914 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 109.9868 calculate D2E/DX2 analytically ! ! A34 A(12,19,18) 107.0299 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.5497 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 177.8834 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5083 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -2.0586 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3709 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.8643 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6876 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0773 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.2417 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -176.1791 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) -178.1445 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) 5.4346 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -86.0181 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) 35.1639 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,19) 155.588 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 92.3714 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -146.4467 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,19) -26.0226 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.2408 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.7263 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 176.789 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -3.1782 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) -19.8052 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) -137.5102 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,17) 102.8873 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,11) 163.7462 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,16) 46.0412 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,17) -73.5614 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.4229 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.6127 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.5441 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.4204 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1166 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6472 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9191 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.3171 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,3) 58.8532 calculate D2E/DX2 analytically ! ! D38 D(19,11,15,16) -179.5955 calculate D2E/DX2 analytically ! ! D39 D(19,11,15,17) -64.3554 calculate D2E/DX2 analytically ! ! D40 D(15,11,19,12) -68.9674 calculate D2E/DX2 analytically ! ! D41 D(15,11,19,18) 40.4879 calculate D2E/DX2 analytically ! ! D42 D(2,12,19,11) 50.947 calculate D2E/DX2 analytically ! ! D43 D(2,12,19,18) -61.1196 calculate D2E/DX2 analytically ! ! D44 D(13,12,19,11) -71.6005 calculate D2E/DX2 analytically ! ! D45 D(13,12,19,18) 176.3329 calculate D2E/DX2 analytically ! ! D46 D(14,12,19,11) 174.1803 calculate D2E/DX2 analytically ! ! D47 D(14,12,19,18) 62.1138 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 -1.631768 -1.394325 0.624611 2 6 0 -0.551032 -0.505272 0.553728 3 6 0 -0.748892 0.769462 0.000274 4 6 0 -2.020633 1.125688 -0.463226 5 6 0 -3.091584 0.239570 -0.379782 6 6 0 -2.895515 -1.029901 0.166899 7 1 0 -1.474952 -2.384611 1.046351 8 1 0 -2.170259 2.112972 -0.895972 9 1 0 -4.072554 0.537420 -0.739488 10 1 0 -3.720568 -1.733596 0.233082 11 8 0 1.546717 1.476901 0.625671 12 6 0 0.788232 -0.934779 1.109246 13 1 0 0.870873 -0.733089 2.185190 14 1 0 0.964689 -2.004010 0.950510 15 6 0 0.389652 1.750409 -0.186415 16 1 0 0.090036 2.762000 0.102495 17 1 0 0.693166 1.772175 -1.241093 18 8 0 2.214627 -0.365200 -1.099397 19 16 0 2.222960 -0.051703 0.358669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401225 0.000000 3 C 2.418934 1.403712 0.000000 4 C 2.772196 2.419494 1.399662 0.000000 5 C 2.410286 2.807247 2.431755 1.392517 0.000000 6 C 1.392609 2.433408 2.805969 2.410195 1.396016 7 H 1.087714 2.151330 3.401414 3.859894 3.396127 8 H 3.860476 3.402753 2.151409 1.088296 2.150564 9 H 3.398506 3.893679 3.412890 2.152384 1.086465 10 H 2.152088 3.414316 3.892346 3.398547 2.159770 11 O 4.283306 2.886994 2.482219 3.746336 4.904667 12 C 2.510470 1.512185 2.548923 3.822030 4.318480 13 H 3.022557 2.176093 3.107275 4.339350 4.819358 14 H 2.686916 2.168193 3.395800 4.550363 4.822518 15 C 3.825344 2.553585 1.514395 2.505269 3.799872 16 H 4.529046 3.360007 2.164361 2.729924 4.088759 17 H 4.348896 3.155341 2.150804 2.896158 4.173137 18 O 4.338901 3.225107 3.358450 4.534853 5.388829 19 S 4.090513 2.817588 3.103976 4.479938 5.373503 6 7 8 9 10 6 C 0.000000 7 H 2.150970 0.000000 8 H 3.396077 4.948163 0.000000 9 H 2.159504 4.298259 2.474990 0.000000 10 H 1.086406 2.475483 4.298174 2.495457 0.000000 11 O 5.121323 4.921252 4.066436 5.858540 6.181076 12 C 3.803559 2.688489 4.697058 5.404853 4.662086 13 H 4.283372 3.086644 5.180937 5.882636 5.088523 14 H 4.057599 2.471010 5.494264 5.889718 4.747574 15 C 4.318249 4.700516 2.681057 4.657093 5.404459 16 H 4.826611 5.461470 2.554821 4.794252 5.894755 17 H 4.765785 5.216513 2.904213 4.948567 5.826205 18 O 5.306495 4.721785 5.040828 6.361832 6.234946 19 S 5.214636 4.426050 5.055721 6.417672 6.178192 11 12 13 14 15 11 O 0.000000 12 C 2.573973 0.000000 13 H 2.787995 1.097799 0.000000 14 H 3.544152 1.095258 1.774395 0.000000 15 C 1.439823 3.007962 3.467542 3.964710 0.000000 16 H 2.011744 3.894509 4.142822 4.919248 1.093871 17 H 2.073776 3.586186 4.248217 4.374520 1.097698 18 O 2.610613 2.690191 3.567847 2.906916 2.939366 19 S 1.692697 1.844352 2.372469 2.396878 2.627878 16 17 18 19 16 H 0.000000 17 H 1.774471 0.000000 18 O 3.967091 2.627412 0.000000 19 S 3.540044 2.868107 1.491411 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 1.730345 -1.432685 -0.111968 2 6 0 0.572227 -0.655426 -0.246361 3 6 0 0.665487 0.739247 -0.117525 4 6 0 1.912222 1.322321 0.136895 5 6 0 3.059894 0.543199 0.259059 6 6 0 2.968141 -0.844259 0.134963 7 1 0 1.655085 -2.513878 -0.204050 8 1 0 1.980994 2.403460 0.240799 9 1 0 4.019432 1.015509 0.450408 10 1 0 3.854256 -1.465021 0.233630 11 8 0 -1.707547 1.032248 -0.784064 12 6 0 -0.737787 -1.341690 -0.561973 13 1 0 -0.876216 -1.487082 -1.641260 14 1 0 -0.805124 -2.321326 -0.076825 15 6 0 -0.555004 1.634483 -0.165962 16 1 0 -0.364068 2.529519 -0.765134 17 1 0 -0.822919 1.953962 0.849467 18 8 0 -2.135867 -0.239830 1.455056 19 16 0 -2.224205 -0.390352 -0.026108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1619186 0.7331373 0.6206307 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 706.0293173051 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151356049. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.249285020 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239617. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.28D+02 5.74D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 2.07D+01 1.24D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.86D-01 8.10D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 3.60D-03 8.59D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 6.78D-06 2.95D-04. 50 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 5.81D-09 8.80D-06. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 5.00D-12 2.66D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 4.58D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 345 with 60 vectors. Isotropic polarizability for W= 0.000000 97.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.02505 -19.18233 -19.13062 -10.25102 -10.22425 Alpha occ. eigenvalues -- -10.21482 -10.20868 -10.20002 -10.19939 -10.19871 Alpha occ. eigenvalues -- -10.19794 -8.06701 -6.03259 -6.02974 -6.02398 Alpha occ. eigenvalues -- -1.07309 -1.00106 -0.86978 -0.79880 -0.77860 Alpha occ. eigenvalues -- -0.74144 -0.68001 -0.64432 -0.61388 -0.56304 Alpha occ. eigenvalues -- -0.52621 -0.50102 -0.48724 -0.47411 -0.46406 Alpha occ. eigenvalues -- -0.44475 -0.43362 -0.42622 -0.41933 -0.39065 Alpha occ. eigenvalues -- -0.37950 -0.36274 -0.35500 -0.34864 -0.30074 Alpha occ. eigenvalues -- -0.29551 -0.25750 -0.25102 -0.24355 Alpha virt. eigenvalues -- -0.01605 -0.01305 0.00505 0.04800 0.08705 Alpha virt. eigenvalues -- 0.09382 0.10682 0.11701 0.12074 0.14440 Alpha virt. eigenvalues -- 0.14800 0.16074 0.17292 0.19231 0.20501 Alpha virt. eigenvalues -- 0.23711 0.24702 0.29742 0.30476 0.31277 Alpha virt. eigenvalues -- 0.32017 0.35183 0.37275 0.41522 0.45055 Alpha virt. eigenvalues -- 0.47332 0.48831 0.51006 0.51230 0.52567 Alpha virt. eigenvalues -- 0.54629 0.55414 0.56698 0.58935 0.59406 Alpha virt. eigenvalues -- 0.60412 0.60806 0.61513 0.64174 0.65002 Alpha virt. eigenvalues -- 0.67540 0.68830 0.70560 0.71298 0.75957 Alpha virt. eigenvalues -- 0.78301 0.81105 0.81576 0.82719 0.83291 Alpha virt. eigenvalues -- 0.84396 0.84932 0.86853 0.87021 0.89872 Alpha virt. eigenvalues -- 0.90840 0.91906 0.93602 0.94654 0.95603 Alpha virt. eigenvalues -- 0.98534 1.03992 1.05246 1.06981 1.07797 Alpha virt. eigenvalues -- 1.08754 1.12782 1.14464 1.15379 1.17632 Alpha virt. eigenvalues -- 1.19487 1.22246 1.24030 1.24457 1.32822 Alpha virt. eigenvalues -- 1.37260 1.42973 1.43850 1.44879 1.47253 Alpha virt. eigenvalues -- 1.47898 1.49746 1.56780 1.59384 1.66632 Alpha virt. eigenvalues -- 1.69405 1.75283 1.77199 1.78388 1.81457 Alpha virt. eigenvalues -- 1.85084 1.85534 1.87109 1.88910 1.91284 Alpha virt. eigenvalues -- 1.91577 1.92066 1.93756 1.99077 2.02263 Alpha virt. eigenvalues -- 2.05599 2.06052 2.07405 2.13120 2.15558 Alpha virt. eigenvalues -- 2.16223 2.17572 2.22324 2.23578 2.25692 Alpha virt. eigenvalues -- 2.26849 2.27719 2.31079 2.34177 2.36422 Alpha virt. eigenvalues -- 2.41267 2.44970 2.52733 2.60326 2.63379 Alpha virt. eigenvalues -- 2.65135 2.72846 2.72935 2.76938 2.77843 Alpha virt. eigenvalues -- 2.79917 2.88528 2.93891 3.09885 3.40037 Alpha virt. eigenvalues -- 3.75888 3.94931 4.03366 4.08250 4.11073 Alpha virt. eigenvalues -- 4.12445 4.24742 4.27633 4.38544 4.41253 Alpha virt. eigenvalues -- 4.71658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974144 0.523124 -0.015066 -0.064179 -0.024960 0.530924 2 C 0.523124 4.755033 0.545320 -0.020934 -0.040888 -0.021250 3 C -0.015066 0.545320 4.853345 0.466812 -0.012897 -0.044154 4 C -0.064179 -0.020934 0.466812 5.024960 0.523116 -0.024830 5 C -0.024960 -0.040888 -0.012897 0.523116 4.857754 0.541868 6 C 0.530924 -0.021250 -0.044154 -0.024830 0.541868 4.859052 7 H 0.354341 -0.044841 0.005209 0.000741 0.004553 -0.042763 8 H 0.000696 0.004411 -0.051617 0.359748 -0.042320 0.004679 9 H 0.004424 0.000970 0.003563 -0.039362 0.358006 -0.041498 10 H -0.039349 0.003854 0.001062 0.004312 -0.041420 0.356961 11 O 0.000010 -0.025934 -0.010089 0.002887 -0.000068 0.000005 12 C -0.071288 0.255619 -0.038634 0.013113 -0.000317 0.007348 13 H -0.003341 -0.023286 -0.002560 -0.000217 0.000051 -0.000145 14 H -0.004697 -0.029365 0.003538 -0.000044 -0.000003 0.000110 15 C 0.009448 -0.028834 0.296696 -0.066116 0.005278 -0.000014 16 H -0.000092 0.002294 -0.038542 -0.002084 -0.000019 0.000009 17 H -0.000263 -0.004228 -0.038302 0.000231 -0.000238 0.000060 18 O 0.000129 0.007199 -0.008232 -0.000345 0.000006 -0.000005 19 S 0.003055 0.004227 -0.023361 -0.001097 0.000055 -0.000241 7 8 9 10 11 12 1 C 0.354341 0.000696 0.004424 -0.039349 0.000010 -0.071288 2 C -0.044841 0.004411 0.000970 0.003854 -0.025934 0.255619 3 C 0.005209 -0.051617 0.003563 0.001062 -0.010089 -0.038634 4 C 0.000741 0.359748 -0.039362 0.004312 0.002887 0.013113 5 C 0.004553 -0.042320 0.358006 -0.041420 -0.000068 -0.000317 6 C -0.042763 0.004679 -0.041498 0.356961 0.000005 0.007348 7 H 0.602928 0.000020 -0.000189 -0.005394 0.000002 -0.009335 8 H 0.000020 0.602320 -0.005375 -0.000192 0.000060 -0.000154 9 H -0.000189 -0.005375 0.589269 -0.005138 0.000000 0.000010 10 H -0.005394 -0.000192 -0.005138 0.590717 0.000000 -0.000219 11 O 0.000002 0.000060 0.000000 0.000000 8.495201 0.007815 12 C -0.009335 -0.000154 0.000010 -0.000219 0.007815 5.793018 13 H 0.000521 0.000002 0.000000 0.000000 0.000428 0.317317 14 H 0.004992 0.000003 0.000000 -0.000009 0.002601 0.344434 15 C -0.000162 -0.006420 -0.000149 0.000008 0.172947 -0.047232 16 H 0.000003 0.003778 -0.000002 0.000000 -0.031433 -0.000197 17 H 0.000002 0.001079 0.000003 0.000000 -0.036024 0.000431 18 O -0.000004 -0.000003 0.000000 0.000000 -0.035033 -0.052705 19 S 0.000174 0.000000 0.000000 0.000002 0.016941 0.055457 13 14 15 16 17 18 1 C -0.003341 -0.004697 0.009448 -0.000092 -0.000263 0.000129 2 C -0.023286 -0.029365 -0.028834 0.002294 -0.004228 0.007199 3 C -0.002560 0.003538 0.296696 -0.038542 -0.038302 -0.008232 4 C -0.000217 -0.000044 -0.066116 -0.002084 0.000231 -0.000345 5 C 0.000051 -0.000003 0.005278 -0.000019 -0.000238 0.000006 6 C -0.000145 0.000110 -0.000014 0.000009 0.000060 -0.000005 7 H 0.000521 0.004992 -0.000162 0.000003 0.000002 -0.000004 8 H 0.000002 0.000003 -0.006420 0.003778 0.001079 -0.000003 9 H 0.000000 0.000000 -0.000149 -0.000002 0.000003 0.000000 10 H 0.000000 -0.000009 0.000008 0.000000 0.000000 0.000000 11 O 0.000428 0.002601 0.172947 -0.031433 -0.036024 -0.035033 12 C 0.317317 0.344434 -0.047232 -0.000197 0.000431 -0.052705 13 H 0.544495 -0.027028 0.000908 0.000090 -0.000079 0.001912 14 H -0.027028 0.537449 -0.000047 0.000004 0.000103 0.000533 15 C 0.000908 -0.000047 5.036256 0.370453 0.358166 0.009016 16 H 0.000090 0.000004 0.370453 0.555043 -0.038801 0.000149 17 H -0.000079 0.000103 0.358166 -0.038801 0.565333 0.011654 18 O 0.001912 0.000533 0.009016 0.000149 0.011654 8.320880 19 S -0.005012 -0.023216 0.019504 0.005151 -0.009344 0.333044 19 1 C 0.003055 2 C 0.004227 3 C -0.023361 4 C -0.001097 5 C 0.000055 6 C -0.000241 7 H 0.000174 8 H 0.000000 9 H 0.000000 10 H 0.000002 11 O 0.016941 12 C 0.055457 13 H -0.005012 14 H -0.023216 15 C 0.019504 16 H 0.005151 17 H -0.009344 18 O 0.333044 19 S 14.689686 Mulliken charges: 1 1 C -0.177061 2 C 0.137510 3 C 0.107907 4 C -0.176714 5 C -0.127556 6 C -0.126117 7 H 0.129203 8 H 0.129286 9 H 0.135467 10 H 0.134804 11 O -0.560318 12 C -0.574481 13 H 0.195944 14 H 0.190642 15 C -0.129707 16 H 0.174196 17 H 0.190216 18 O -0.588195 19 S 0.934974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047859 2 C 0.137510 3 C 0.107907 4 C -0.047428 5 C 0.007910 6 C 0.008687 11 O -0.560318 12 C -0.187895 15 C 0.234705 18 O -0.588195 19 S 0.934974 APT charges: 1 1 C -0.022483 2 C -0.001112 3 C -0.033502 4 C -0.022561 5 C -0.010126 6 C -0.027737 7 H 0.017728 8 H 0.016985 9 H 0.017138 10 H 0.015637 11 O -0.761111 12 C -0.029611 13 H -0.032793 14 H -0.004607 15 C 0.452535 16 H -0.021288 17 H -0.031863 18 O -0.635582 19 S 1.114355 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004756 2 C -0.001112 3 C -0.033502 4 C -0.005576 5 C 0.007013 6 C -0.012100 11 O -0.761111 12 C -0.067012 15 C 0.399384 18 O -0.635582 19 S 1.114355 Electronic spatial extent (au): = 1843.5010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4908 Y= -0.6185 Z= -1.7926 Tot= 3.1305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1747 YY= -60.9769 ZZ= -76.3039 XY= 2.3098 XZ= 4.6624 YZ= 2.5942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0229 YY= 8.1750 ZZ= -7.1521 XY= 2.3098 XZ= 4.6624 YZ= 2.5942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8388 YYY= 2.7038 ZZZ= -5.7097 XYY= -2.4208 XXY= -4.1957 XXZ= -1.7561 XZZ= -3.0927 YZZ= 0.7800 YYZ= 0.9461 XYZ= -3.2125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1567.2513 YYYY= -519.8942 ZZZZ= -203.2545 XXXY= 0.8734 XXXZ= 28.9232 YYYX= 2.0606 YYYZ= -4.8014 ZZZX= 7.0825 ZZZY= 1.4965 XXYY= -349.9282 XXZZ= -345.9360 YYZZ= -128.4622 XXYZ= 8.2741 YYXZ= -2.6541 ZZXY= 1.0388 N-N= 7.060293173051D+02 E-N=-3.428828842035D+03 KE= 8.525899275432D+02 Exact polarizability: 125.527 0.422 107.812 4.179 3.389 59.999 Approx polarizability: 183.362 -1.327 184.640 7.920 4.120 109.507 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0032 0.0035 0.0036 1.3556 4.2018 8.1885 Low frequencies --- 55.5720 126.9090 194.8545 Diagonal vibrational polarizability: 25.8732794 11.6822083 16.0148321 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.5646 126.9089 194.8541 Red. masses -- 4.9147 4.6853 3.8289 Frc consts -- 0.0089 0.0445 0.0857 IR Inten -- 2.2227 2.1477 8.0548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.05 0.01 -0.23 -0.05 -0.02 0.10 2 6 -0.03 0.01 -0.12 0.00 -0.03 -0.04 -0.05 -0.03 0.08 3 6 -0.03 0.01 -0.10 -0.04 -0.04 0.09 -0.06 -0.02 0.08 4 6 -0.06 -0.01 0.05 -0.08 -0.03 0.24 -0.06 0.00 -0.05 5 6 -0.08 -0.03 0.16 -0.05 0.00 0.13 -0.04 0.01 -0.10 6 6 -0.08 -0.02 0.14 0.03 0.03 -0.17 -0.05 0.01 0.02 7 1 -0.07 -0.01 0.00 0.10 0.02 -0.40 -0.05 -0.02 0.15 8 1 -0.05 -0.01 0.08 -0.13 -0.04 0.41 -0.06 0.01 -0.10 9 1 -0.10 -0.04 0.28 -0.07 0.01 0.25 -0.02 0.03 -0.22 10 1 -0.10 -0.04 0.24 0.06 0.05 -0.32 -0.04 0.02 0.02 11 8 -0.09 0.00 0.00 0.04 -0.10 -0.14 0.04 -0.01 -0.09 12 6 -0.03 0.04 -0.20 -0.01 -0.07 0.09 -0.02 -0.02 -0.06 13 1 -0.10 0.25 -0.22 -0.07 -0.22 0.12 0.06 0.05 -0.08 14 1 0.01 -0.04 -0.38 0.02 -0.01 0.23 -0.06 -0.05 -0.12 15 6 -0.01 0.04 -0.19 -0.04 -0.04 -0.04 -0.10 -0.07 0.22 16 1 -0.01 -0.08 -0.37 0.02 -0.08 -0.08 -0.11 0.14 0.54 17 1 0.09 0.24 -0.23 -0.15 0.01 -0.09 -0.24 -0.43 0.30 18 8 0.31 -0.03 0.07 0.05 0.24 0.01 0.25 0.12 -0.07 19 16 0.04 -0.01 0.08 0.01 0.00 0.03 0.03 0.01 -0.05 4 5 6 A A A Frequencies -- 243.4960 287.5112 306.5466 Red. masses -- 3.3328 2.5076 5.1453 Frc consts -- 0.1164 0.1221 0.2849 IR Inten -- 5.6288 0.4568 2.4541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.12 -0.03 0.01 -0.05 -0.19 0.09 -0.05 2 6 -0.05 0.01 0.20 -0.04 0.01 -0.02 -0.06 0.24 -0.02 3 6 -0.04 0.01 0.19 -0.03 0.01 -0.05 0.05 0.23 0.00 4 6 -0.02 -0.01 0.14 -0.03 0.00 -0.03 0.15 0.07 0.00 5 6 0.01 -0.01 -0.13 -0.05 0.00 0.05 0.04 -0.12 0.02 6 6 -0.01 -0.01 -0.15 -0.04 0.00 0.01 -0.12 -0.11 0.00 7 1 -0.09 0.00 0.12 -0.03 0.01 -0.06 -0.36 0.10 -0.08 8 1 0.01 -0.01 0.15 -0.03 0.00 -0.04 0.32 0.05 0.02 9 1 0.05 -0.01 -0.32 -0.06 -0.01 0.13 0.10 -0.26 0.06 10 1 0.02 -0.01 -0.36 -0.05 0.00 0.05 -0.21 -0.23 0.02 11 8 0.00 0.01 -0.03 0.00 0.08 0.02 0.13 -0.16 -0.14 12 6 0.00 0.02 0.01 -0.03 -0.10 0.18 0.01 0.08 0.06 13 1 0.14 0.10 -0.02 0.03 -0.60 0.24 -0.01 0.02 0.07 14 1 -0.06 -0.01 -0.06 -0.07 0.13 0.64 0.21 0.09 0.10 15 6 0.02 0.08 -0.13 0.02 0.05 0.01 -0.07 0.08 0.02 16 1 0.14 -0.14 -0.42 0.03 0.06 0.02 -0.23 0.19 0.14 17 1 -0.02 0.45 -0.25 0.04 0.03 0.02 -0.23 -0.10 0.04 18 8 0.07 -0.11 -0.03 0.12 -0.14 -0.04 -0.01 -0.06 0.04 19 16 0.01 0.00 -0.03 0.03 0.05 -0.06 0.02 -0.10 0.03 7 8 9 A A A Frequencies -- 382.2198 432.6710 440.1931 Red. masses -- 8.3226 7.0706 2.8729 Frc consts -- 0.7164 0.7799 0.3280 IR Inten -- 10.9762 9.7833 3.1670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.13 0.02 0.06 -0.05 0.00 0.20 2 6 0.08 0.10 0.02 0.08 0.03 0.10 0.01 0.02 -0.19 3 6 -0.03 0.11 -0.01 0.10 0.03 -0.09 0.04 0.02 -0.17 4 6 0.06 -0.04 0.02 0.16 -0.03 0.05 -0.03 -0.01 0.20 5 6 0.02 -0.16 -0.01 0.19 -0.04 0.10 0.02 0.02 -0.09 6 6 0.04 -0.16 -0.02 0.20 -0.03 -0.07 0.00 0.02 -0.08 7 1 -0.16 -0.01 0.01 0.11 0.02 0.08 -0.10 -0.03 0.55 8 1 0.22 -0.06 0.08 0.21 -0.04 0.11 -0.10 -0.04 0.55 9 1 0.03 -0.17 0.01 0.17 -0.03 0.19 0.02 0.01 -0.12 10 1 0.02 -0.19 -0.02 0.19 -0.07 -0.18 -0.01 0.01 -0.09 11 8 -0.37 0.10 0.23 -0.22 0.02 -0.17 0.02 0.01 0.01 12 6 0.20 0.01 0.06 -0.05 0.13 0.06 0.00 -0.04 -0.02 13 1 0.25 -0.19 0.08 0.08 0.06 0.06 -0.12 -0.22 0.02 14 1 0.24 0.09 0.22 -0.11 0.15 0.11 0.07 0.04 0.16 15 6 -0.17 0.08 0.01 -0.12 -0.12 -0.05 0.02 -0.01 0.00 16 1 -0.26 0.00 -0.15 -0.22 0.07 0.21 -0.08 0.10 0.13 17 1 -0.01 0.21 0.00 -0.18 -0.44 0.03 0.09 -0.19 0.07 18 8 0.01 0.26 -0.14 0.16 -0.11 0.00 -0.02 0.00 0.01 19 16 0.09 -0.14 -0.09 -0.24 0.06 0.00 0.01 0.00 0.01 10 11 12 A A A Frequencies -- 484.3606 506.5683 599.8580 Red. masses -- 5.8877 4.2727 5.8347 Frc consts -- 0.8138 0.6460 1.2370 IR Inten -- 7.8418 2.0579 7.1570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 -0.04 -0.09 0.00 0.07 -0.04 -0.20 -0.08 2 6 -0.09 0.03 -0.12 -0.08 -0.02 0.20 0.14 0.02 -0.01 3 6 0.08 0.00 0.14 0.09 0.00 -0.20 0.14 -0.04 0.05 4 6 0.14 0.03 0.04 0.02 0.06 -0.07 0.00 0.22 0.08 5 6 0.18 0.08 -0.07 -0.05 0.03 0.21 -0.14 0.04 -0.10 6 6 -0.03 0.08 0.11 -0.06 0.07 -0.22 -0.19 0.00 0.05 7 1 0.04 0.12 -0.04 -0.05 0.00 0.06 -0.06 -0.19 -0.08 8 1 0.09 0.04 0.00 -0.04 0.07 -0.06 -0.04 0.21 0.11 9 1 0.23 0.03 -0.19 -0.06 -0.05 0.47 -0.03 -0.14 -0.19 10 1 -0.12 -0.04 0.22 -0.03 0.08 -0.49 -0.11 0.14 0.18 11 8 0.04 -0.12 0.20 0.05 -0.04 0.13 -0.07 -0.12 0.07 12 6 -0.14 -0.13 -0.07 -0.04 -0.01 0.02 0.04 0.28 0.11 13 1 -0.13 -0.35 -0.04 0.11 0.22 -0.03 0.07 0.12 0.13 14 1 -0.01 -0.05 0.13 -0.07 -0.11 -0.21 0.01 0.33 0.20 15 6 0.12 -0.02 0.03 0.12 -0.05 -0.01 0.07 -0.27 -0.04 16 1 0.07 -0.24 -0.32 -0.03 0.02 0.05 0.05 -0.32 -0.10 17 1 0.18 0.34 -0.07 0.28 -0.17 0.07 0.11 -0.19 -0.06 18 8 0.12 0.11 -0.10 0.03 0.06 -0.06 0.04 -0.02 -0.04 19 16 -0.18 -0.06 -0.05 -0.01 -0.05 -0.03 0.01 0.05 -0.04 13 14 15 A A A Frequencies -- 650.2695 663.6619 699.7291 Red. masses -- 8.6767 6.4351 4.5204 Frc consts -- 2.1617 1.6699 1.3040 IR Inten -- 66.4143 33.9731 13.4300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.07 0.09 -0.17 0.02 0.09 0.06 -0.06 2 6 -0.02 -0.05 0.02 0.18 0.04 -0.01 0.00 0.03 0.03 3 6 0.12 -0.07 0.03 -0.02 0.11 -0.01 -0.08 -0.01 -0.12 4 6 0.07 0.10 0.08 -0.10 0.13 -0.04 -0.13 -0.16 0.01 5 6 0.04 0.09 -0.04 -0.26 -0.07 -0.02 -0.05 -0.02 -0.10 6 6 -0.17 0.08 0.05 0.04 -0.10 -0.04 0.14 -0.04 0.06 7 1 0.06 -0.08 -0.15 -0.05 -0.17 0.07 0.01 0.05 0.10 8 1 -0.04 0.11 0.01 0.04 0.11 0.02 -0.18 -0.18 0.30 9 1 0.14 -0.07 -0.16 -0.27 -0.08 0.06 -0.19 0.18 0.10 10 1 -0.16 0.08 0.04 0.19 0.13 0.03 0.11 -0.03 0.33 11 8 -0.05 0.44 -0.22 0.17 0.04 0.02 0.13 -0.01 0.05 12 6 -0.04 0.00 0.05 0.24 -0.11 -0.05 -0.14 0.27 0.17 13 1 -0.11 0.01 0.06 0.35 -0.15 -0.06 -0.16 0.43 0.15 14 1 -0.01 -0.03 0.01 0.41 -0.10 -0.01 -0.19 0.17 -0.04 15 6 0.17 -0.01 -0.03 0.04 0.15 0.04 0.04 0.07 0.02 16 1 0.48 0.12 0.25 0.06 0.09 -0.05 0.04 0.03 -0.04 17 1 0.22 -0.16 0.04 0.08 0.28 0.02 0.15 0.14 0.03 18 8 0.00 0.05 0.03 0.08 0.02 0.00 0.06 0.02 -0.07 19 16 -0.04 -0.27 0.06 -0.23 -0.02 0.03 -0.03 -0.11 -0.03 16 17 18 A A A Frequencies -- 722.1580 757.8487 767.8300 Red. masses -- 3.5392 2.0023 1.7860 Frc consts -- 1.0875 0.6775 0.6204 IR Inten -- 3.4496 14.7810 23.3679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.14 -0.04 0.13 0.05 0.04 -0.11 0.04 2 6 0.05 0.01 -0.22 -0.01 0.08 -0.04 0.02 -0.04 -0.03 3 6 -0.02 -0.04 0.21 -0.04 -0.04 0.00 0.02 0.05 -0.04 4 6 0.02 0.01 -0.15 -0.06 -0.11 0.01 0.01 0.07 0.06 5 6 -0.02 0.00 0.15 -0.04 -0.03 0.05 -0.02 0.00 0.05 6 6 0.05 0.01 -0.16 0.01 -0.01 0.04 0.03 -0.02 0.07 7 1 -0.04 -0.07 0.48 -0.06 0.16 -0.31 0.15 -0.08 -0.33 8 1 0.02 0.03 -0.30 -0.03 -0.07 -0.39 0.12 0.10 -0.29 9 1 -0.05 0.00 0.29 -0.01 0.11 -0.45 0.08 0.01 -0.50 10 1 0.05 0.04 -0.09 0.04 -0.05 -0.48 0.19 0.11 -0.49 11 8 0.01 0.02 -0.03 0.01 0.02 0.01 0.02 -0.02 0.02 12 6 -0.08 0.14 0.00 0.10 0.07 -0.02 -0.13 0.01 0.00 13 1 -0.27 -0.13 0.06 0.11 -0.13 0.01 -0.23 -0.02 0.02 14 1 -0.05 0.24 0.21 0.21 0.14 0.15 -0.20 0.03 0.03 15 6 -0.02 -0.01 0.06 0.07 -0.11 -0.02 -0.04 0.09 0.00 16 1 0.17 -0.17 -0.13 0.13 -0.08 0.04 -0.15 0.14 0.03 17 1 -0.10 0.26 -0.05 0.13 -0.14 0.00 -0.03 0.02 0.02 18 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 19 16 0.01 -0.05 0.00 -0.02 0.00 0.01 0.02 -0.02 -0.01 19 20 21 A A A Frequencies -- 872.8733 876.2221 912.6520 Red. masses -- 2.8884 1.5157 1.8881 Frc consts -- 1.2966 0.6856 0.9266 IR Inten -- 7.4933 0.9383 1.4754 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.06 0.03 0.05 -0.08 -0.01 0.07 0.03 2 6 -0.03 0.06 0.07 -0.01 0.02 0.01 0.01 0.02 -0.10 3 6 0.02 0.06 0.04 0.01 0.03 0.01 0.01 0.01 0.04 4 6 -0.01 0.13 -0.04 -0.02 0.05 0.09 0.01 0.06 -0.06 5 6 -0.12 -0.06 -0.09 -0.06 -0.03 0.04 -0.05 -0.04 0.00 6 6 0.15 -0.10 0.02 0.06 -0.04 -0.05 0.02 -0.04 0.05 7 1 -0.04 0.12 -0.35 -0.14 0.01 0.54 -0.05 0.08 -0.07 8 1 0.09 0.09 0.33 0.15 0.10 -0.55 0.01 0.02 0.36 9 1 -0.22 -0.03 0.34 -0.02 0.01 -0.31 -0.04 -0.04 -0.04 10 1 0.19 -0.03 0.05 0.01 -0.05 0.36 0.08 -0.02 -0.36 11 8 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.04 0.02 -0.02 12 6 -0.13 -0.03 -0.14 -0.04 -0.06 0.02 -0.01 -0.10 0.16 13 1 -0.14 -0.40 -0.09 -0.06 0.11 0.00 -0.18 0.51 0.09 14 1 -0.22 0.15 0.22 -0.05 -0.13 -0.12 0.10 -0.38 -0.40 15 6 0.06 -0.12 -0.04 0.03 -0.04 -0.03 0.03 -0.05 0.02 16 1 0.09 -0.07 0.04 0.00 0.03 0.07 0.11 -0.12 -0.05 17 1 0.09 -0.17 -0.02 0.06 -0.15 0.01 0.00 0.05 -0.02 18 8 -0.03 0.01 0.03 0.00 0.00 -0.01 0.01 -0.02 -0.03 19 16 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 22 23 24 A A A Frequencies -- 949.7656 987.7836 1010.3185 Red. masses -- 1.3961 1.2689 5.3441 Frc consts -- 0.7420 0.7295 3.2140 IR Inten -- 0.8248 0.1420 77.4928 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.11 0.01 0.00 -0.05 -0.02 -0.02 0.00 2 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.02 0.02 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.07 0.02 -0.09 4 6 0.01 0.01 -0.08 -0.01 -0.01 0.05 0.01 0.08 0.04 5 6 -0.01 0.00 0.07 0.02 0.01 -0.09 0.12 0.03 0.02 6 6 0.00 -0.01 0.06 -0.02 -0.01 0.09 0.01 -0.04 -0.01 7 1 -0.10 -0.04 0.59 -0.06 -0.03 0.36 -0.08 -0.01 -0.10 8 1 -0.08 -0.03 0.49 0.06 0.03 -0.35 -0.02 0.10 -0.12 9 1 0.07 0.03 -0.42 -0.09 -0.04 0.59 0.18 -0.06 0.01 10 1 0.06 0.02 -0.33 0.09 0.04 -0.58 -0.09 -0.19 0.04 11 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.24 0.19 0.10 12 6 -0.01 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.03 0.02 13 1 0.09 -0.15 -0.04 0.01 -0.01 0.00 -0.01 0.06 0.01 14 1 -0.07 0.09 0.10 0.00 0.00 0.00 -0.06 -0.06 -0.05 15 6 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.36 -0.27 -0.05 16 1 0.03 -0.06 -0.05 -0.01 0.01 0.01 -0.06 -0.50 -0.33 17 1 -0.02 0.07 -0.01 0.00 -0.02 0.00 -0.15 0.32 -0.16 18 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 19 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1029.2840 1075.5747 1136.4023 Red. masses -- 2.2397 2.3615 2.0791 Frc consts -- 1.3980 1.6096 1.5819 IR Inten -- 25.6792 1.5502 8.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.09 -0.10 -0.02 0.04 0.15 0.02 2 6 -0.02 -0.01 0.03 -0.05 0.02 -0.01 -0.02 -0.12 -0.03 3 6 0.04 -0.01 -0.15 -0.03 -0.02 0.00 0.01 -0.11 0.00 4 6 0.00 0.03 0.06 -0.08 0.10 -0.01 -0.04 0.15 0.01 5 6 -0.02 -0.01 -0.01 0.14 0.13 0.03 0.01 -0.06 -0.01 6 6 0.02 -0.02 0.00 0.13 -0.15 0.01 -0.01 -0.06 -0.01 7 1 -0.01 0.04 -0.05 -0.52 -0.08 -0.10 0.30 0.13 0.05 8 1 0.05 0.05 -0.22 -0.52 0.14 -0.06 -0.34 0.18 -0.04 9 1 -0.01 -0.04 0.00 0.03 0.38 0.04 0.21 -0.46 0.01 10 1 0.00 -0.03 0.03 0.03 -0.33 -0.02 -0.28 -0.46 -0.08 11 8 -0.06 -0.03 -0.10 -0.03 -0.02 -0.01 0.01 -0.01 0.01 12 6 0.00 0.00 -0.02 0.02 0.00 0.01 0.05 0.05 0.01 13 1 0.08 -0.04 -0.02 0.03 0.01 0.01 0.15 0.00 0.00 14 1 -0.06 0.03 0.03 0.15 -0.01 -0.01 -0.15 0.09 0.05 15 6 0.03 -0.01 0.24 0.06 0.03 0.01 -0.02 0.07 -0.02 16 1 0.28 -0.46 -0.36 0.06 0.05 0.04 -0.08 0.13 0.05 17 1 -0.03 0.63 0.01 0.05 -0.04 0.03 -0.01 -0.03 0.02 18 8 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 19 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 28 29 30 A A A Frequencies -- 1147.2606 1191.5246 1197.3687 Red. masses -- 4.4686 1.3965 1.1040 Frc consts -- 3.4653 1.1682 0.9325 IR Inten -- 99.7455 25.5600 0.2789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 -0.01 -0.01 0.03 -0.01 0.00 2 6 0.05 0.01 -0.07 -0.08 -0.01 0.04 -0.01 -0.01 0.00 3 6 -0.01 0.02 0.03 -0.01 -0.03 -0.01 -0.01 0.01 0.00 4 6 -0.01 -0.01 0.00 0.01 0.02 0.00 0.03 0.00 0.00 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.05 0.00 6 6 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.04 -0.04 -0.01 7 1 -0.05 0.02 -0.06 0.22 -0.03 0.06 0.36 -0.04 0.06 8 1 -0.02 -0.01 -0.01 -0.05 0.03 0.00 0.34 -0.02 0.06 9 1 0.00 0.02 0.01 0.07 -0.16 0.00 -0.26 0.53 0.00 10 1 -0.04 -0.05 -0.03 0.07 0.07 0.02 -0.35 -0.50 -0.10 11 8 0.02 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 12 6 -0.02 -0.02 0.05 0.00 0.03 -0.01 0.00 0.00 0.00 13 1 0.61 0.14 -0.05 -0.54 -0.04 0.07 -0.04 -0.01 0.01 14 1 -0.59 -0.06 -0.11 0.76 -0.01 0.01 0.06 0.00 0.00 15 6 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.03 -0.03 -0.05 -0.01 -0.03 0.00 0.00 0.00 17 1 -0.01 -0.10 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 18 8 0.02 0.05 0.38 0.01 0.01 0.09 0.00 0.00 0.01 19 16 -0.02 -0.03 -0.19 0.00 0.00 -0.06 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1211.5144 1229.5393 1271.2143 Red. masses -- 2.2502 2.0514 1.5387 Frc consts -- 1.9460 1.8272 1.4650 IR Inten -- 9.3249 1.5220 3.4156 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.01 -0.05 0.08 -0.01 -0.03 0.02 -0.01 2 6 0.19 0.10 0.07 0.12 -0.04 0.05 -0.02 -0.09 0.01 3 6 -0.09 0.11 -0.01 0.21 -0.07 0.02 -0.10 -0.01 -0.02 4 6 -0.09 -0.04 -0.02 0.00 -0.05 -0.01 0.01 0.05 0.01 5 6 0.08 0.00 0.01 -0.06 -0.01 -0.01 0.02 0.01 0.00 6 6 -0.09 0.01 -0.02 -0.01 0.01 0.00 0.02 0.02 0.00 7 1 0.11 -0.01 0.04 -0.45 0.12 -0.05 -0.32 0.04 -0.04 8 1 -0.36 -0.01 -0.05 -0.26 -0.04 -0.05 0.54 0.01 0.09 9 1 0.22 -0.29 0.01 -0.23 0.31 -0.01 0.04 -0.01 0.01 10 1 -0.31 -0.30 -0.07 -0.08 -0.09 -0.01 0.04 0.05 0.01 11 8 -0.02 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.02 0.01 12 6 -0.03 -0.06 -0.04 0.02 -0.02 -0.02 0.14 0.02 -0.01 13 1 -0.57 -0.02 0.02 -0.52 0.00 0.04 -0.53 0.10 0.07 14 1 -0.19 -0.02 0.01 -0.10 0.02 0.04 -0.40 0.11 0.11 15 6 0.06 -0.03 0.01 -0.07 0.04 0.00 0.01 0.01 -0.01 16 1 0.21 -0.05 0.03 -0.37 0.03 -0.11 0.24 0.02 0.08 17 1 0.10 -0.03 0.02 -0.08 0.07 -0.01 0.01 -0.03 0.00 18 8 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.01 19 16 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1287.2836 1324.3892 1353.6686 Red. masses -- 1.1443 1.7430 3.3514 Frc consts -- 1.1173 1.8013 3.6182 IR Inten -- 2.5447 1.7595 0.5051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.08 -0.03 -0.02 0.14 -0.01 0.02 2 6 0.03 0.01 0.01 -0.10 -0.02 -0.02 -0.11 0.21 0.00 3 6 0.04 -0.03 -0.04 0.08 0.13 0.01 -0.02 -0.15 -0.02 4 6 0.01 0.00 0.01 -0.04 -0.01 -0.01 0.20 -0.03 0.03 5 6 -0.01 0.00 0.00 0.02 -0.07 0.00 -0.09 0.12 0.00 6 6 -0.01 0.00 0.00 0.04 0.01 0.01 -0.10 -0.16 -0.03 7 1 -0.09 0.02 -0.02 0.59 -0.09 0.10 0.15 0.00 0.03 8 1 -0.02 0.00 -0.01 -0.39 0.01 -0.07 -0.47 0.02 -0.07 9 1 -0.02 0.03 -0.01 -0.10 0.18 0.00 -0.04 0.01 0.00 10 1 -0.02 -0.02 0.00 0.11 0.10 0.03 0.20 0.28 0.05 11 8 0.00 -0.01 0.05 0.00 0.01 0.01 0.00 -0.02 0.00 12 6 -0.04 0.00 0.00 0.11 -0.01 0.00 0.09 -0.04 0.00 13 1 0.07 -0.03 -0.01 -0.20 0.11 0.03 -0.25 0.18 0.01 14 1 0.12 -0.02 -0.02 -0.36 0.07 0.08 -0.50 0.04 0.08 15 6 -0.02 0.03 -0.03 0.04 -0.04 0.00 -0.07 0.04 -0.01 16 1 0.66 0.06 0.22 0.00 -0.04 -0.01 0.17 0.04 0.06 17 1 -0.66 -0.04 -0.19 -0.37 0.01 -0.13 0.16 -0.01 0.07 18 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1405.7352 1473.8402 1497.5714 Red. masses -- 1.3915 1.1270 2.1963 Frc consts -- 1.6201 1.4424 2.9021 IR Inten -- 14.8424 0.9195 9.7649 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.01 0.00 -0.02 0.00 0.03 -0.09 0.00 2 6 -0.02 0.02 0.00 0.00 0.02 0.00 -0.12 0.05 -0.02 3 6 -0.05 -0.02 -0.02 0.02 -0.01 0.00 0.13 0.04 0.02 4 6 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.09 -0.01 5 6 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.11 0.10 -0.01 6 6 -0.02 -0.02 0.00 0.03 0.02 0.01 0.12 0.09 0.03 7 1 -0.18 0.01 -0.03 -0.01 -0.02 0.00 -0.14 -0.09 -0.04 8 1 0.10 -0.02 0.01 0.08 -0.02 0.01 0.10 -0.11 0.01 9 1 0.09 -0.17 0.00 0.04 -0.10 0.00 0.20 -0.54 -0.01 10 1 -0.06 -0.08 -0.02 -0.06 -0.10 -0.02 -0.28 -0.51 -0.09 11 8 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.03 -0.07 -0.04 0.05 0.01 0.02 13 1 -0.02 0.02 0.00 0.09 0.68 -0.13 -0.04 -0.19 0.05 14 1 -0.04 0.01 0.01 0.13 0.27 0.62 -0.15 -0.09 -0.20 15 6 0.13 -0.03 0.02 -0.01 0.01 0.00 -0.05 0.00 -0.01 16 1 -0.59 0.01 -0.14 0.02 0.00 -0.01 0.17 -0.05 -0.01 17 1 -0.67 0.03 -0.21 0.02 -0.01 0.01 0.12 -0.05 0.05 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1506.2516 1544.6904 1640.9274 Red. masses -- 1.1014 2.3342 6.1986 Frc consts -- 1.4723 3.2814 9.8339 IR Inten -- 2.3407 16.8444 2.3217 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.16 -0.02 0.02 0.02 0.15 0.01 2 6 -0.01 -0.02 0.00 -0.09 -0.13 -0.03 0.04 -0.30 -0.02 3 6 0.00 0.02 0.00 -0.07 0.14 0.00 0.08 0.30 0.04 4 6 0.02 -0.01 0.00 0.15 0.00 0.02 -0.01 -0.15 -0.02 5 6 -0.01 0.00 0.00 -0.03 -0.10 -0.01 -0.07 0.33 0.02 6 6 0.00 0.01 0.00 -0.03 0.10 0.00 -0.11 -0.32 -0.04 7 1 -0.06 0.00 -0.01 -0.54 0.04 -0.09 0.04 0.16 0.02 8 1 -0.06 0.00 -0.01 -0.54 0.06 -0.08 0.03 -0.17 -0.01 9 1 -0.01 -0.01 0.00 -0.21 0.21 -0.02 0.27 -0.33 0.02 10 1 -0.03 -0.03 -0.01 -0.22 -0.14 -0.05 0.30 0.28 0.07 11 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 0.03 0.00 13 1 0.00 0.02 0.00 0.06 0.08 -0.01 0.06 0.07 -0.02 14 1 0.02 0.01 0.01 0.12 0.06 0.09 0.18 0.06 0.10 15 6 0.01 -0.08 -0.02 0.00 -0.01 0.00 -0.02 -0.03 0.00 16 1 -0.08 0.37 0.58 0.13 -0.12 -0.11 0.17 -0.10 -0.05 17 1 0.13 0.67 -0.20 0.06 -0.16 0.06 0.10 -0.08 0.04 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1664.5372 3050.7075 3053.0158 Red. masses -- 5.7179 1.0643 1.0615 Frc consts -- 9.3342 5.8362 5.8292 IR Inten -- 0.1650 13.4861 17.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.20 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.22 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.34 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.20 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.20 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.42 0.06 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.46 -0.01 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.03 0.28 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.28 0.02 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 0.02 0.00 0.01 0.00 0.01 0.01 -0.01 -0.04 -0.05 13 1 0.02 0.00 0.00 -0.02 -0.02 -0.19 0.10 0.10 0.85 14 1 -0.07 -0.01 -0.01 0.00 -0.09 0.05 0.03 0.41 -0.22 15 6 -0.03 0.00 0.00 0.02 -0.04 -0.05 0.00 -0.01 -0.01 16 1 0.06 0.01 0.04 0.07 0.28 -0.21 0.02 0.06 -0.05 17 1 0.03 0.03 0.00 -0.23 0.25 0.84 -0.05 0.05 0.18 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 -- 3112.2040 3113.1000 3172.5473 Red. masses -- 1.1020 1.1003 1.0874 Frc consts -- 6.2890 6.2829 6.4487 IR Inten -- 7.6266 7.4871 11.7541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.22 0.02 8 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.06 0.89 0.09 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.15 -0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.09 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.06 0.07 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 -0.06 -0.07 -0.44 0.01 0.01 0.09 0.00 0.00 0.00 14 1 0.05 0.77 -0.38 -0.01 -0.17 0.08 0.00 0.00 0.00 15 6 0.00 -0.01 0.01 -0.02 -0.05 0.07 0.00 0.00 0.00 16 1 0.03 0.16 -0.11 0.16 0.74 -0.51 0.00 0.02 -0.02 17 1 0.02 -0.02 -0.07 0.09 -0.11 -0.31 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 3178.8942 3195.5768 3210.5482 Red. masses -- 1.0883 1.0912 1.0972 Frc consts -- 6.4796 6.5655 6.6637 IR Inten -- 3.2289 21.1019 24.1536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.01 0.00 -0.03 0.00 0.00 0.02 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 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 -0.05 -0.03 -0.01 6 6 -0.02 0.02 0.00 0.04 -0.03 0.01 -0.05 0.04 -0.01 7 1 0.06 0.87 0.07 0.03 0.34 0.03 -0.02 -0.21 -0.02 8 1 -0.02 -0.29 -0.03 0.02 0.26 0.02 0.01 0.17 0.02 9 1 -0.02 -0.01 0.00 0.59 0.29 0.12 0.58 0.29 0.12 10 1 0.30 -0.21 0.03 -0.49 0.34 -0.05 0.57 -0.40 0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 834.786832461.668622907.91479 X 0.99998 -0.00089 0.00661 Y 0.00070 0.99960 0.02813 Z -0.00663 -0.02813 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10376 0.03519 0.02979 Rotational constants (GHZ): 2.16192 0.73314 0.62063 Zero-point vibrational energy 384043.4 (Joules/Mol) 91.78857 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.94 182.59 280.35 350.34 413.66 (Kelvin) 441.05 549.93 622.52 633.34 696.89 728.84 863.06 935.59 954.86 1006.75 1039.02 1090.37 1104.73 1255.87 1260.69 1313.10 1366.50 1421.20 1453.62 1480.91 1547.51 1635.03 1650.65 1714.34 1722.74 1743.10 1769.03 1828.99 1852.11 1905.50 1947.62 2022.54 2120.52 2154.67 2167.16 2222.46 2360.93 2394.89 4389.28 4392.60 4477.76 4479.05 4564.58 4573.71 4597.72 4619.26 Zero-point correction= 0.146274 (Hartree/Particle) Thermal correction to Energy= 0.155212 Thermal correction to Enthalpy= 0.156156 Thermal correction to Gibbs Free Energy= 0.111734 Sum of electronic and zero-point Energies= -858.103011 Sum of electronic and thermal Energies= -858.094073 Sum of electronic and thermal Enthalpies= -858.093129 Sum of electronic and thermal Free Energies= -858.137551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.397 35.309 93.494 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.170 Vibrational 95.619 29.347 22.060 Vibration 1 0.596 1.975 4.609 Vibration 2 0.611 1.926 2.992 Vibration 3 0.636 1.847 2.181 Vibration 4 0.659 1.774 1.777 Vibration 5 0.685 1.697 1.489 Vibration 6 0.697 1.661 1.381 Vibration 7 0.752 1.508 1.030 Vibration 8 0.794 1.399 0.850 Vibration 9 0.800 1.383 0.826 Vibration 10 0.840 1.285 0.698 Vibration 11 0.862 1.235 0.642 Vibration 12 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.403817D-51 -51.393815 -118.338632 Total V=0 0.771952D+16 15.887591 36.582529 Vib (Bot) 0.539052D-65 -65.268369 -150.285973 Vib (Bot) 1 0.371829D+01 0.570343 1.313264 Vib (Bot) 2 0.160762D+01 0.206184 0.474756 Vib (Bot) 3 0.102530D+01 0.010849 0.024981 Vib (Bot) 4 0.803983D+00 -0.094753 -0.218177 Vib (Bot) 5 0.666033D+00 -0.176504 -0.406416 Vib (Bot) 6 0.618080D+00 -0.208955 -0.481138 Vib (Bot) 7 0.472306D+00 -0.325777 -0.750129 Vib (Bot) 8 0.401864D+00 -0.395920 -0.911640 Vib (Bot) 9 0.392656D+00 -0.405988 -0.934821 Vib (Bot) 10 0.344000D+00 -0.463442 -1.067114 Vib (Bot) 11 0.322548D+00 -0.491406 -1.131504 Vib (Bot) 12 0.248962D+00 -0.603868 -1.390457 Vib (V=0) 0.103047D+03 2.013037 4.635188 Vib (V=0) 1 0.425176D+01 0.628568 1.447332 Vib (V=0) 2 0.218358D+01 0.339169 0.780967 Vib (V=0) 3 0.164071D+01 0.215033 0.495132 Vib (V=0) 4 0.144678D+01 0.160402 0.369339 Vib (V=0) 5 0.133283D+01 0.124774 0.287302 Vib (V=0) 6 0.129500D+01 0.112269 0.258510 Vib (V=0) 7 0.118780D+01 0.074744 0.172105 Vib (V=0) 8 0.114148D+01 0.057468 0.132325 Vib (V=0) 9 0.113575D+01 0.055283 0.127294 Vib (V=0) 10 0.110691D+01 0.044111 0.101569 Vib (V=0) 11 0.109501D+01 0.039418 0.090764 Vib (V=0) 12 0.105855D+01 0.024713 0.056903 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.875064D+06 5.942040 13.682052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063871 -0.000030675 0.000003110 2 6 0.000017990 0.000080176 -0.000014250 3 6 -0.000002551 -0.000064564 0.000041496 4 6 -0.000073169 -0.000010174 -0.000029471 5 6 0.000026380 0.000068847 -0.000004440 6 6 0.000053153 -0.000048101 0.000009319 7 1 0.000006201 0.000000931 0.000003508 8 1 0.000009431 0.000006278 0.000008001 9 1 -0.000006642 -0.000007791 0.000002437 10 1 -0.000007017 0.000006968 -0.000003041 11 8 0.000047797 -0.000061415 -0.000055730 12 6 0.000012725 -0.000061918 0.000017014 13 1 -0.000006544 0.000011952 -0.000015006 14 1 -0.000000401 -0.000003559 -0.000011818 15 6 0.000083419 0.000020324 0.000011877 16 1 -0.000015351 -0.000010359 0.000015936 17 1 0.000006141 -0.000017999 0.000001165 18 8 0.000001721 -0.000014696 -0.000064686 19 16 -0.000089411 0.000135773 0.000084578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135773 RMS 0.000041001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113487 RMS 0.000020012 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 0.00536 0.01525 0.01656 0.01714 Eigenvalues --- 0.01818 0.02024 0.02237 0.02478 0.02657 Eigenvalues --- 0.02800 0.03881 0.05127 0.05759 0.06573 Eigenvalues --- 0.06952 0.07746 0.10165 0.10724 0.11150 Eigenvalues --- 0.11529 0.11975 0.12503 0.12852 0.13721 Eigenvalues --- 0.16092 0.17281 0.18386 0.19064 0.19215 Eigenvalues --- 0.19446 0.21983 0.23274 0.27598 0.28359 Eigenvalues --- 0.29650 0.32315 0.33299 0.33472 0.34232 Eigenvalues --- 0.35178 0.35542 0.35818 0.36043 0.36252 Eigenvalues --- 0.39834 0.41770 0.46702 0.47424 0.51074 Eigenvalues --- 0.53982 Angle between quadratic step and forces= 55.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018166 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64793 0.00004 0.00000 0.00016 0.00016 2.64809 R2 2.63165 -0.00003 0.00000 -0.00014 -0.00014 2.63151 R3 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 R4 2.65263 -0.00004 0.00000 -0.00017 -0.00017 2.65246 R5 2.85762 0.00000 0.00000 0.00003 0.00003 2.85765 R6 2.64498 0.00004 0.00000 0.00016 0.00016 2.64514 R7 2.86179 0.00005 0.00000 0.00018 0.00018 2.86197 R8 2.63148 -0.00003 0.00000 -0.00015 -0.00015 2.63133 R9 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R10 2.63809 0.00004 0.00000 0.00016 0.00016 2.63825 R11 2.05312 0.00000 0.00000 0.00001 0.00001 2.05313 R12 2.05301 0.00000 0.00000 0.00000 0.00000 2.05302 R13 2.72087 -0.00005 0.00000 -0.00009 -0.00009 2.72078 R14 3.19873 -0.00011 0.00000 -0.00071 -0.00071 3.19803 R15 2.07454 -0.00001 0.00000 -0.00003 -0.00003 2.07451 R16 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R17 3.48532 0.00001 0.00000 0.00008 0.00008 3.48540 R18 2.06712 0.00000 0.00000 -0.00002 -0.00002 2.06710 R19 2.07435 0.00000 0.00000 -0.00002 -0.00002 2.07433 R20 2.81836 0.00007 0.00000 0.00015 0.00015 2.81850 A1 2.11443 -0.00001 0.00000 -0.00008 -0.00008 2.11435 A2 2.07838 0.00000 0.00000 -0.00005 -0.00005 2.07833 A3 2.09037 0.00001 0.00000 0.00013 0.00013 2.09050 A4 2.07992 0.00001 0.00000 0.00003 0.00003 2.07995 A5 2.07634 0.00000 0.00000 -0.00006 -0.00006 2.07629 A6 2.12658 0.00000 0.00000 0.00003 0.00003 2.12661 A7 2.08261 0.00001 0.00000 0.00005 0.00005 2.08267 A8 2.13042 0.00000 0.00000 0.00006 0.00006 2.13047 A9 2.06852 0.00000 0.00000 -0.00012 -0.00012 2.06840 A10 2.11413 -0.00001 0.00000 -0.00007 -0.00007 2.11405 A11 2.08000 -0.00001 0.00000 -0.00009 -0.00009 2.07992 A12 2.08906 0.00002 0.00000 0.00016 0.00016 2.08922 A13 2.08761 0.00000 0.00000 0.00002 0.00002 2.08762 A14 2.09452 0.00001 0.00000 0.00013 0.00013 2.09465 A15 2.10106 -0.00001 0.00000 -0.00014 -0.00014 2.10091 A16 2.08762 0.00001 0.00000 0.00005 0.00005 2.08768 A17 2.09398 0.00001 0.00000 0.00010 0.00010 2.09408 A18 2.10158 -0.00001 0.00000 -0.00015 -0.00015 2.10143 A19 1.98627 -0.00003 0.00000 0.00006 0.00006 1.98634 A20 1.95469 0.00000 0.00000 -0.00010 -0.00010 1.95459 A21 1.94628 0.00000 0.00000 0.00005 0.00005 1.94633 A22 1.98608 -0.00003 0.00000 -0.00010 -0.00010 1.98599 A23 1.88522 0.00001 0.00000 0.00020 0.00020 1.88542 A24 1.82589 0.00000 0.00000 0.00005 0.00005 1.82594 A25 1.85784 0.00002 0.00000 -0.00009 -0.00009 1.85774 A26 1.99500 0.00002 0.00000 0.00010 0.00010 1.99509 A27 1.93964 -0.00002 0.00000 -0.00021 -0.00021 1.93944 A28 1.91683 -0.00001 0.00000 -0.00009 -0.00009 1.91673 A29 1.82019 0.00000 0.00000 0.00007 0.00007 1.82026 A30 1.90020 -0.00001 0.00000 -0.00009 -0.00009 1.90011 A31 1.88721 0.00002 0.00000 0.00025 0.00025 1.88747 A32 1.62824 0.00005 0.00000 0.00044 0.00044 1.62868 A33 1.91963 0.00000 0.00000 -0.00004 -0.00004 1.91959 A34 1.86802 -0.00001 0.00000 -0.00013 -0.00013 1.86789 D1 -0.00959 0.00000 0.00000 0.00014 0.00014 -0.00946 D2 3.10465 0.00001 0.00000 0.00029 0.00029 3.10495 D3 3.13301 0.00000 0.00000 0.00005 0.00005 3.13306 D4 -0.03593 0.00001 0.00000 0.00021 0.00021 -0.03572 D5 0.00647 0.00000 0.00000 -0.00024 -0.00024 0.00623 D6 -3.13922 0.00000 0.00000 -0.00006 -0.00006 -3.13929 D7 -3.13614 0.00000 0.00000 -0.00016 -0.00016 -3.13630 D8 0.00135 0.00000 0.00000 0.00002 0.00002 0.00137 D9 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D10 -3.07491 0.00001 0.00000 0.00017 0.00017 -3.07474 D11 -3.10921 -0.00001 0.00000 -0.00016 -0.00016 -3.10937 D12 0.09485 0.00000 0.00000 0.00001 0.00001 0.09486 D13 -1.50130 -0.00001 0.00000 0.00014 0.00014 -1.50116 D14 0.61373 0.00001 0.00000 0.00036 0.00036 0.61408 D15 2.71552 0.00001 0.00000 0.00020 0.00020 2.71573 D16 1.61218 0.00000 0.00000 0.00030 0.00030 1.61248 D17 -2.55598 0.00001 0.00000 0.00052 0.00052 -2.55546 D18 -0.45418 0.00002 0.00000 0.00036 0.00036 -0.45382 D19 0.00420 0.00000 0.00000 -0.00003 -0.00003 0.00417 D20 -3.13682 0.00000 0.00000 -0.00014 -0.00014 -3.13696 D21 3.08555 -0.00001 0.00000 -0.00019 -0.00019 3.08536 D22 -0.05547 -0.00001 0.00000 -0.00030 -0.00030 -0.05577 D23 -0.34567 0.00000 0.00000 0.00000 0.00000 -0.34567 D24 -2.40001 -0.00001 0.00000 -0.00001 -0.00001 -2.40001 D25 1.79572 -0.00001 0.00000 -0.00013 -0.00013 1.79559 D26 2.85791 0.00000 0.00000 0.00016 0.00016 2.85807 D27 0.80357 0.00000 0.00000 0.00016 0.00016 0.80373 D28 -1.28389 0.00000 0.00000 0.00003 0.00003 -1.28386 D29 -0.00738 0.00000 0.00000 -0.00007 -0.00007 -0.00745 D30 3.13483 0.00000 0.00000 0.00004 0.00004 3.13487 D31 3.13364 0.00000 0.00000 0.00004 0.00004 3.13367 D32 -0.00734 0.00000 0.00000 0.00015 0.00015 -0.00718 D33 0.00203 0.00001 0.00000 0.00021 0.00021 0.00224 D34 -3.13544 0.00000 0.00000 0.00003 0.00003 -3.13541 D35 -3.14018 0.00000 0.00000 0.00009 0.00009 -3.14009 D36 0.00553 0.00000 0.00000 -0.00009 -0.00009 0.00544 D37 1.02718 -0.00001 0.00000 -0.00030 -0.00030 1.02689 D38 -3.13453 -0.00002 0.00000 -0.00045 -0.00045 -3.13499 D39 -1.12321 0.00000 0.00000 -0.00017 -0.00017 -1.12338 D40 -1.20371 0.00000 0.00000 0.00040 0.00040 -1.20331 D41 0.70665 0.00001 0.00000 0.00043 0.00043 0.70708 D42 0.88919 0.00001 0.00000 -0.00038 -0.00038 0.88881 D43 -1.06674 -0.00001 0.00000 -0.00046 -0.00046 -1.06720 D44 -1.24967 0.00002 0.00000 -0.00024 -0.00024 -1.24990 D45 3.07759 0.00001 0.00000 -0.00032 -0.00032 3.07726 D46 3.04002 0.00001 0.00000 -0.00045 -0.00045 3.03958 D47 1.08409 -0.00001 0.00000 -0.00053 -0.00053 1.08356 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.178235D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4012 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3926 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4037 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5122 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5144 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3925 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0865 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(11,15) 1.4398 -DE/DX = 0.0 ! ! R14 R(11,19) 1.6927 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.0978 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0953 -DE/DX = 0.0 ! ! R17 R(12,19) 1.8444 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0939 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0977 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4914 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 121.148 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0825 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7695 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1707 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9658 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.8443 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3249 -DE/DX = 0.0 ! ! A8 A(2,3,15) 122.0639 -DE/DX = 0.0 ! ! A9 A(4,3,15) 118.5172 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1305 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.1754 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.6941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6111 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0072 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.3817 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6121 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.976 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.4115 -DE/DX = 0.0 ! ! A19 A(15,11,19) 113.8051 -DE/DX = 0.0 ! ! A20 A(2,12,13) 111.9956 -DE/DX = 0.0 ! ! A21 A(2,12,14) 111.5138 -DE/DX = 0.0 ! ! A22 A(2,12,19) 113.7943 -DE/DX = 0.0 ! ! A23 A(13,12,14) 108.0154 -DE/DX = 0.0 ! ! A24 A(13,12,19) 104.6156 -DE/DX = 0.0 ! ! A25 A(14,12,19) 106.4461 -DE/DX = 0.0 ! ! A26 A(3,15,11) 114.305 -DE/DX = 0.0 ! ! A27 A(3,15,16) 111.1334 -DE/DX = 0.0 ! ! A28 A(3,15,17) 109.8261 -DE/DX = 0.0 ! ! A29 A(11,15,16) 104.2893 -DE/DX = 0.0 ! ! A30 A(11,15,17) 108.8735 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.1293 -DE/DX = 0.0 ! ! A32 A(11,19,12) 93.2914 -DE/DX = 0.0 ! ! A33 A(11,19,18) 109.9868 -DE/DX = 0.0 ! ! A34 A(12,19,18) 107.0299 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.5497 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 177.8834 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5083 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -2.0586 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3709 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.8643 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6876 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0773 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2417 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -176.1791 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -178.1445 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) 5.4346 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -86.0181 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 35.1639 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 155.588 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 92.3714 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -146.4467 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -26.0226 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.2408 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.7263 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 176.789 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -3.1782 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) -19.8052 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -137.5102 -DE/DX = 0.0 ! ! D25 D(2,3,15,17) 102.8873 -DE/DX = 0.0 ! ! D26 D(4,3,15,11) 163.7462 -DE/DX = 0.0 ! ! D27 D(4,3,15,16) 46.0412 -DE/DX = 0.0 ! ! D28 D(4,3,15,17) -73.5614 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.4229 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.6127 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.5441 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.4204 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1166 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6472 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9191 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.3171 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) 58.8532 -DE/DX = 0.0 ! ! D38 D(19,11,15,16) -179.5955 -DE/DX = 0.0 ! ! D39 D(19,11,15,17) -64.3554 -DE/DX = 0.0 ! ! D40 D(15,11,19,12) -68.9674 -DE/DX = 0.0 ! ! D41 D(15,11,19,18) 40.4879 -DE/DX = 0.0 ! ! D42 D(2,12,19,11) 50.947 -DE/DX = 0.0 ! ! D43 D(2,12,19,18) -61.1196 -DE/DX = 0.0 ! ! D44 D(13,12,19,11) -71.6005 -DE/DX = 0.0 ! ! D45 D(13,12,19,18) 176.3329 -DE/DX = 0.0 ! ! D46 D(14,12,19,11) 174.1803 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 20:38:40 2017.