Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_break sym.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72723 -0.70224 -0.07021 C 0.72722 0.70224 -0.07038 C 1.93858 1.3994 0.03973 C 3.14375 0.69903 0.15 C 3.14375 -0.69903 0.15017 C 1.93859 -1.39939 0.04007 C -0.62406 -1.36986 -0.23038 C -0.62406 1.36986 -0.2307 H 1.93929 2.48634 0.04962 H 4.08408 1.24295 0.23008 H 4.08409 -1.24294 0.23038 H 1.93929 -2.48634 0.05022 H -0.78636 -1.81172 -1.23374 H -0.78637 1.81152 -1.23418 S -1.85517 -0.00001 -0.01982 O -2.82361 -0.00014 -1.15769 O -2.34198 0.00015 1.39898 H -0.84628 -2.13235 0.55256 H -0.84628 2.13254 0.55212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 estimate D2E/DX2 ! ! R2 R(1,6) 1.402 estimate D2E/DX2 ! ! R3 R(1,7) 1.5157 estimate D2E/DX2 ! ! R4 R(2,3) 1.402 estimate D2E/DX2 ! ! R5 R(2,8) 1.5157 estimate D2E/DX2 ! ! R6 R(3,4) 1.3982 estimate D2E/DX2 ! ! R7 R(3,9) 1.087 estimate D2E/DX2 ! ! R8 R(4,5) 1.3981 estimate D2E/DX2 ! ! R9 R(4,10) 1.0893 estimate D2E/DX2 ! ! R10 R(5,6) 1.3982 estimate D2E/DX2 ! ! R11 R(5,11) 1.0893 estimate D2E/DX2 ! ! R12 R(6,12) 1.087 estimate D2E/DX2 ! ! R13 R(7,13) 1.1083 estimate D2E/DX2 ! ! R14 R(7,15) 1.8538 estimate D2E/DX2 ! ! R15 R(7,18) 1.1152 estimate D2E/DX2 ! ! R16 R(8,14) 1.1083 estimate D2E/DX2 ! ! R17 R(8,15) 1.8538 estimate D2E/DX2 ! ! R18 R(8,19) 1.1153 estimate D2E/DX2 ! ! R19 R(15,16) 1.4942 estimate D2E/DX2 ! ! R20 R(15,17) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8196 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.1331 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.0272 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8187 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.1345 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.0267 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1218 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9022 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.973 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0595 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9836 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.956 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0586 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9568 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9837 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1219 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.9031 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9721 estimate D2E/DX2 ! ! A19 A(1,7,13) 113.6931 estimate D2E/DX2 ! ! A20 A(1,7,15) 104.7487 estimate D2E/DX2 ! ! A21 A(1,7,18) 113.8664 estimate D2E/DX2 ! ! A22 A(13,7,15) 107.469 estimate D2E/DX2 ! ! A23 A(13,7,18) 109.4998 estimate D2E/DX2 ! ! A24 A(15,7,18) 107.0467 estimate D2E/DX2 ! ! A25 A(2,8,14) 113.6935 estimate D2E/DX2 ! ! A26 A(2,8,15) 104.7465 estimate D2E/DX2 ! ! A27 A(2,8,19) 113.8663 estimate D2E/DX2 ! ! A28 A(14,8,15) 107.4699 estimate D2E/DX2 ! ! A29 A(14,8,19) 109.5002 estimate D2E/DX2 ! ! A30 A(15,8,19) 107.0474 estimate D2E/DX2 ! ! A31 A(7,15,8) 95.2838 estimate D2E/DX2 ! ! A32 A(7,15,16) 110.1127 estimate D2E/DX2 ! ! A33 A(7,15,17) 108.8472 estimate D2E/DX2 ! ! A34 A(8,15,16) 110.1127 estimate D2E/DX2 ! ! A35 A(8,15,17) 108.847 estimate D2E/DX2 ! ! A36 A(16,15,17) 120.6613 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.4354 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.4347 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0257 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.3972 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.3302 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -2.2983 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 105.6368 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -11.3968 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -128.0096 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -72.7247 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 170.2417 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 53.6289 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.0259 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.3974 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -178.3308 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 2.2976 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -105.6379 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 11.3957 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 128.0077 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 72.724 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -170.2424 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -53.6304 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0258 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.6741 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.3969 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.9549 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.6484 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.6482 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0259 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.397 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.6741 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.9548 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 15.2655 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 128.9455 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -96.7198 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -105.9639 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 7.7161 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 142.0507 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 136.4863 estimate D2E/DX2 ! ! D44 D(18,7,15,16) -109.8337 estimate D2E/DX2 ! ! D45 D(18,7,15,17) 24.5009 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -15.2649 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -128.9449 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 96.7206 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 105.9643 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -7.7157 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -142.0502 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -136.4846 estimate D2E/DX2 ! ! D53 D(19,8,15,16) 109.8354 estimate D2E/DX2 ! ! D54 D(19,8,15,17) -24.4992 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727225 -0.702239 -0.070214 2 6 0 0.727223 0.702237 -0.070381 3 6 0 1.938582 1.399396 0.039732 4 6 0 3.143747 0.699031 0.149996 5 6 0 3.143749 -0.699026 0.150165 6 6 0 1.938587 -1.399394 0.040068 7 6 0 -0.624056 -1.369861 -0.230384 8 6 0 -0.624061 1.369857 -0.230696 9 1 0 1.939287 2.486339 0.049618 10 1 0 4.084082 1.242948 0.230082 11 1 0 4.084087 -1.242939 0.230384 12 1 0 1.939294 -2.486337 0.050215 13 1 0 -0.786356 -1.811720 -1.233735 14 1 0 -0.786368 1.811520 -1.234177 15 16 0 -1.855172 -0.000005 -0.019820 16 8 0 -2.823613 -0.000143 -1.157688 17 8 0 -2.341976 0.000152 1.398981 18 1 0 -0.846275 -2.132351 0.552555 19 1 0 -0.846276 2.132539 0.552115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404476 0.000000 3 C 2.428239 1.401979 0.000000 4 C 2.802076 2.426554 1.398246 0.000000 5 C 2.426554 2.802102 2.422395 1.398057 0.000000 6 C 1.401993 2.428262 2.798790 2.422371 1.398232 7 C 1.515696 2.478941 3.782705 4.315245 3.845932 8 C 2.478974 1.515713 2.577042 3.845947 4.315290 9 H 3.413280 2.160213 1.086988 2.157607 3.406962 10 H 3.891326 3.413378 2.159602 1.089261 2.159138 11 H 3.413391 3.891363 3.409028 2.159155 1.089271 12 H 2.160236 3.413307 3.885747 3.406939 2.157587 13 H 2.208089 3.156627 4.399804 4.864596 4.312655 14 H 3.156700 2.208141 3.036123 4.312699 4.864675 15 S 2.676648 2.676652 4.044062 5.050414 5.050419 16 O 3.779416 3.779419 5.105979 6.148843 6.148848 17 O 3.474461 3.474468 4.704107 5.669352 5.669354 18 H 2.215618 3.301338 4.526771 4.909079 4.258712 19 H 3.301388 2.215663 2.924973 4.258747 4.909137 6 7 8 9 10 6 C 0.000000 7 C 2.577044 0.000000 8 C 3.782754 2.739718 0.000000 9 H 3.885745 4.638901 2.809957 0.000000 10 H 3.408992 5.404199 4.732339 2.485706 0.000000 11 H 2.159599 4.732338 5.404253 4.305852 2.485887 12 H 1.086991 2.809985 4.638958 4.972676 4.305814 13 H 3.036100 1.108284 3.339889 5.248756 5.932531 14 H 4.399892 3.339930 1.108325 3.087508 5.117481 15 S 4.044068 1.853777 1.853814 4.537031 6.073065 16 O 5.105984 2.752103 2.752134 5.506850 7.154539 17 O 4.704104 2.735510 2.735538 5.131386 6.648691 18 H 2.924949 1.115242 3.595598 5.417065 5.983732 19 H 4.526832 3.595621 1.115283 2.852550 5.020309 11 12 13 14 15 11 H 0.000000 12 H 2.485686 0.000000 13 H 5.117458 3.087524 0.000000 14 H 5.932621 5.248854 3.623240 0.000000 15 S 6.073079 4.537039 2.428635 2.428709 0.000000 16 O 7.154551 5.506857 2.727272 2.727332 1.494196 17 O 6.648698 5.131381 3.554438 3.554503 1.499991 18 H 5.020291 2.852551 1.815827 4.330141 2.427424 19 H 5.983798 5.417132 4.330130 1.815897 2.427494 16 17 18 19 16 O 0.000000 17 O 2.601640 0.000000 18 H 3.373590 2.738819 0.000000 19 H 3.373666 2.738864 4.264890 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724770 -0.702229 -0.087831 2 6 0 0.724764 0.702247 -0.087828 3 6 0 1.939047 1.399396 -0.016791 4 6 0 3.147142 0.699021 0.054428 5 6 0 3.147148 -0.699036 0.054428 6 6 0 1.939059 -1.399394 -0.016794 7 6 0 -0.630978 -1.369836 -0.204379 8 6 0 -0.630990 1.369882 -0.204360 9 1 0 1.940072 2.486338 -0.006802 10 1 0 4.089573 1.242931 0.104183 11 1 0 4.089585 -1.242956 0.104185 12 1 0 1.940092 -2.486338 -0.006806 13 1 0 -0.825582 -1.811574 -1.202021 14 1 0 -0.825605 1.811666 -1.202025 15 16 0 -1.854654 -0.000008 0.045982 16 8 0 -2.859321 -0.000012 -1.060032 17 8 0 -2.295405 -0.000024 1.479757 18 1 0 -0.827809 -2.132421 0.585234 19 1 0 -0.827819 2.132469 0.585309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4664972 0.6506827 0.5837802 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 703.6779021578 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= 4.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.243010369 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0072 ********************************************************************** 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 -- -89.09100 -19.14042 -19.13944 -10.24140 -10.24139 Alpha occ. eigenvalues -- -10.22876 -10.22824 -10.21423 -10.21423 -10.21222 Alpha occ. eigenvalues -- -10.21169 -8.12077 -6.08473 -6.08423 -6.08409 Alpha occ. eigenvalues -- -1.08002 -0.98075 -0.89099 -0.82323 -0.78844 Alpha occ. eigenvalues -- -0.73115 -0.72936 -0.62428 -0.60529 -0.60429 Alpha occ. eigenvalues -- -0.52824 -0.49289 -0.49085 -0.48351 -0.46186 Alpha occ. eigenvalues -- -0.45048 -0.44613 -0.43205 -0.42947 -0.42425 Alpha occ. eigenvalues -- -0.37855 -0.37294 -0.36416 -0.31734 -0.30511 Alpha occ. eigenvalues -- -0.29129 -0.28318 -0.26760 -0.26513 Alpha virt. eigenvalues -- -0.03120 -0.02375 0.04716 0.05283 0.06334 Alpha virt. eigenvalues -- 0.07747 0.09032 0.09833 0.10742 0.11280 Alpha virt. eigenvalues -- 0.13505 0.16294 0.16848 0.17330 0.18378 Alpha virt. eigenvalues -- 0.22124 0.22136 0.29021 0.29534 0.30629 Alpha virt. eigenvalues -- 0.32109 0.35868 0.40824 0.42482 0.46845 Alpha virt. eigenvalues -- 0.47866 0.47871 0.49926 0.50548 0.51109 Alpha virt. eigenvalues -- 0.54995 0.55467 0.56108 0.56573 0.58456 Alpha virt. eigenvalues -- 0.59386 0.59407 0.59808 0.61642 0.62150 Alpha virt. eigenvalues -- 0.65845 0.66759 0.73496 0.74077 0.76779 Alpha virt. eigenvalues -- 0.79097 0.80984 0.81537 0.81821 0.83210 Alpha virt. eigenvalues -- 0.84062 0.84912 0.85436 0.86292 0.87418 Alpha virt. eigenvalues -- 0.90573 0.92299 0.93539 0.93701 0.94146 Alpha virt. eigenvalues -- 0.97505 1.01133 1.03038 1.04270 1.05193 Alpha virt. eigenvalues -- 1.08764 1.11419 1.13503 1.14456 1.15917 Alpha virt. eigenvalues -- 1.18730 1.21654 1.22273 1.22930 1.35666 Alpha virt. eigenvalues -- 1.39124 1.41196 1.43124 1.45099 1.46188 Alpha virt. eigenvalues -- 1.47327 1.47996 1.54600 1.65299 1.67885 Alpha virt. eigenvalues -- 1.73617 1.77405 1.78046 1.79980 1.81718 Alpha virt. eigenvalues -- 1.82717 1.82996 1.83342 1.86235 1.87672 Alpha virt. eigenvalues -- 1.89556 1.89669 1.90291 1.94727 2.00265 Alpha virt. eigenvalues -- 2.03377 2.03497 2.04823 2.04865 2.09495 Alpha virt. eigenvalues -- 2.12915 2.12952 2.15553 2.18769 2.20074 Alpha virt. eigenvalues -- 2.23799 2.24723 2.27954 2.28970 2.31217 Alpha virt. eigenvalues -- 2.34508 2.39787 2.43640 2.57490 2.62082 Alpha virt. eigenvalues -- 2.63413 2.71095 2.71680 2.72950 2.75149 Alpha virt. eigenvalues -- 2.76170 2.79627 2.91022 3.05904 3.37746 Alpha virt. eigenvalues -- 3.85270 3.89899 3.95028 4.06799 4.09037 Alpha virt. eigenvalues -- 4.14172 4.19577 4.29540 4.36891 4.38324 Alpha virt. eigenvalues -- 4.69177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778313 0.554143 -0.020515 -0.042595 -0.017900 0.497134 2 C 0.554143 4.778313 0.497131 -0.017901 -0.042592 -0.020513 3 C -0.020515 0.497131 4.985158 0.525790 -0.026641 -0.055403 4 C -0.042595 -0.017901 0.525790 4.861046 0.540730 -0.026643 5 C -0.017900 -0.042592 -0.026641 0.540730 4.861037 0.525792 6 C 0.497134 -0.020513 -0.055403 -0.026643 0.525792 4.985154 7 C 0.267134 -0.042296 0.013107 -0.000105 0.006383 -0.057835 8 C -0.042298 0.267135 -0.057833 0.006382 -0.000105 0.013105 9 H 0.004871 -0.042035 0.357642 -0.042200 0.004399 0.000628 10 H 0.001014 0.003566 -0.038320 0.358250 -0.040286 0.004220 11 H 0.003566 0.001014 0.004219 -0.040284 0.358249 -0.038320 12 H -0.042035 0.004871 0.000628 0.004400 -0.042201 0.357643 13 H -0.022639 -0.001897 -0.000235 0.000036 -0.000040 -0.003133 14 H -0.001896 -0.022640 -0.003134 -0.000040 0.000036 -0.000235 15 S -0.020296 -0.020304 -0.002150 -0.000105 -0.000105 -0.002149 16 O 0.000893 0.000892 -0.000041 0.000000 0.000000 -0.000041 17 O -0.000802 -0.000803 -0.000118 0.000001 0.000001 -0.000118 18 H -0.019161 -0.000483 -0.000231 0.000028 0.000028 -0.002542 19 H -0.000484 -0.019162 -0.002542 0.000028 0.000028 -0.000231 7 8 9 10 11 12 1 C 0.267134 -0.042298 0.004871 0.001014 0.003566 -0.042035 2 C -0.042296 0.267135 -0.042035 0.003566 0.001014 0.004871 3 C 0.013107 -0.057833 0.357642 -0.038320 0.004219 0.000628 4 C -0.000105 0.006382 -0.042200 0.358250 -0.040284 0.004400 5 C 0.006383 -0.000105 0.004399 -0.040286 0.358249 -0.042201 6 C -0.057835 0.013105 0.000628 0.004220 -0.038320 0.357643 7 C 5.790320 -0.106119 -0.000189 0.000009 -0.000168 -0.007870 8 C -0.106119 5.790309 -0.007871 -0.000168 0.000009 -0.000189 9 H -0.000189 -0.007871 0.587142 -0.005010 -0.000178 0.000018 10 H 0.000009 -0.000168 -0.005010 0.579743 -0.005064 -0.000178 11 H -0.000168 0.000009 -0.000178 -0.005064 0.579741 -0.005010 12 H -0.007870 -0.000189 0.000018 -0.000178 -0.005010 0.587142 13 H 0.330199 0.001593 0.000002 0.000000 0.000000 0.000584 14 H 0.001593 0.330198 0.000584 0.000000 0.000000 0.000002 15 S 0.136657 0.136667 0.000087 0.000002 0.000002 0.000087 16 O -0.048274 -0.048273 0.000000 0.000000 0.000000 0.000000 17 O -0.049967 -0.049965 -0.000001 0.000000 0.000000 -0.000001 18 H 0.338681 0.002968 0.000002 0.000000 -0.000002 0.001609 19 H 0.002968 0.338678 0.001609 -0.000002 0.000000 0.000002 13 14 15 16 17 18 1 C -0.022639 -0.001896 -0.020296 0.000893 -0.000802 -0.019161 2 C -0.001897 -0.022640 -0.020304 0.000892 -0.000803 -0.000483 3 C -0.000235 -0.003134 -0.002150 -0.000041 -0.000118 -0.000231 4 C 0.000036 -0.000040 -0.000105 0.000000 0.000001 0.000028 5 C -0.000040 0.000036 -0.000105 0.000000 0.000001 0.000028 6 C -0.003133 -0.000235 -0.002149 -0.000041 -0.000118 -0.002542 7 C 0.330199 0.001593 0.136657 -0.048274 -0.049967 0.338681 8 C 0.001593 0.330198 0.136667 -0.048273 -0.049965 0.002968 9 H 0.000002 0.000584 0.000087 0.000000 -0.000001 0.000002 10 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000002 12 H 0.000584 0.000002 0.000087 0.000000 -0.000001 0.001609 13 H 0.506974 0.000340 -0.008345 0.001731 0.001338 -0.024354 14 H 0.000340 0.506983 -0.008345 0.001731 0.001338 -0.000100 15 S -0.008345 -0.008345 13.844381 0.414099 0.422066 -0.014127 16 O 0.001731 0.001731 0.414099 8.248526 -0.040592 0.000764 17 O 0.001338 0.001338 0.422066 -0.040592 8.246067 0.001655 18 H -0.024354 -0.000100 -0.014127 0.000764 0.001655 0.497944 19 H -0.000100 -0.024353 -0.014126 0.000764 0.001655 0.000024 19 1 C -0.000484 2 C -0.019162 3 C -0.002542 4 C 0.000028 5 C 0.000028 6 C -0.000231 7 C 0.002968 8 C 0.338678 9 H 0.001609 10 H -0.000002 11 H 0.000000 12 H 0.000002 13 H -0.000100 14 H -0.024353 15 S -0.014126 16 O 0.000764 17 O 0.001655 18 H 0.000024 19 H 0.497953 Mulliken charges: 1 1 C 0.123555 2 C 0.123562 3 C -0.176514 4 C -0.126817 5 C -0.126812 6 C -0.176512 7 C -0.574228 8 C -0.574224 9 H 0.140499 10 H 0.142225 11 H 0.142227 12 H 0.140499 13 H 0.217947 14 H 0.217938 15 S 1.136004 16 O -0.532180 17 O -0.531756 18 H 0.217297 19 H 0.217290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123555 2 C 0.123562 3 C -0.036016 4 C 0.015408 5 C 0.015415 6 C -0.036013 7 C -0.138984 8 C -0.138995 15 S 1.136004 16 O -0.532180 17 O -0.531756 Electronic spatial extent (au): = 1950.1108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3920 Y= 0.0000 Z= -1.0131 Tot= 5.4864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8734 YY= -59.4202 ZZ= -77.0775 XY= -0.0003 XZ= 1.1667 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7497 YY= 12.7035 ZZ= -4.9538 XY= -0.0003 XZ= 1.1667 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.8578 YYY= -0.0003 ZZZ= -4.5035 XYY= -5.3596 XXY= -0.0004 XXZ= 4.5019 XZZ= -0.6013 YZZ= 0.0002 YYZ= 0.5893 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1846.9640 YYYY= -446.1366 ZZZZ= -207.6088 XXXY= -0.0025 XXXZ= -7.7891 YYYX= -0.0004 YYYZ= 0.0001 ZZZX= 7.8039 ZZZY= 0.0001 XXYY= -355.7131 XXZZ= -396.0815 YYZZ= -112.4310 XXYZ= 0.0001 YYXZ= 0.4167 ZZXY= -0.0003 N-N= 7.036779021578D+02 E-N=-3.422542542691D+03 KE= 8.521323369723D+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 0.000003690 -0.003384149 -0.001768207 2 6 -0.000004027 0.003384375 -0.001770196 3 6 -0.000352051 -0.002074705 0.001510739 4 6 -0.002065249 0.001549162 -0.000755384 5 6 -0.002056381 -0.001543967 -0.000754286 6 6 -0.000369140 0.002072497 0.001508715 7 6 -0.001404943 -0.006838987 0.003971654 8 6 -0.001409852 0.006847832 0.003967655 9 1 -0.000137840 -0.000095363 -0.000419654 10 1 -0.002091998 -0.000602259 0.000151836 11 1 -0.002097589 0.000607021 0.000151145 12 1 -0.000141007 0.000096826 -0.000420030 13 1 0.000848106 0.004048253 0.007853390 14 1 0.000851350 -0.004057021 0.007876912 15 16 -0.020096690 0.000011003 0.006965955 16 8 0.015684220 0.000001657 0.018916850 17 8 0.010229840 -0.000003441 -0.027936057 18 1 0.002302715 0.009004495 -0.009517973 19 1 0.002306847 -0.009023229 -0.009533063 ------------------------------------------------------------------- Cartesian Forces: Max 0.027936057 RMS 0.006818490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029743773 RMS 0.004475849 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00353 0.00982 0.01254 0.01534 0.02083 Eigenvalues --- 0.02086 0.02088 0.02109 0.02113 0.02114 Eigenvalues --- 0.03140 0.04877 0.06026 0.06212 0.06504 Eigenvalues --- 0.07428 0.07806 0.07827 0.08175 0.09477 Eigenvalues --- 0.10471 0.12695 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.22000 0.22087 0.22385 0.22646 Eigenvalues --- 0.23305 0.24006 0.24633 0.29724 0.30536 Eigenvalues --- 0.32047 0.32051 0.32778 0.32782 0.34897 Eigenvalues --- 0.34898 0.35163 0.35163 0.39941 0.41484 Eigenvalues --- 0.44553 0.45508 0.45623 0.45924 0.76679 Eigenvalues --- 0.78631 RFO step: Lambda=-4.24486007D-03 EMin= 3.52669215D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01833442 RMS(Int)= 0.00011852 Iteration 2 RMS(Cart)= 0.00015598 RMS(Int)= 0.00002060 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65408 -0.00033 0.00000 -0.00119 -0.00116 2.65292 R2 2.64938 -0.00465 0.00000 -0.01023 -0.01022 2.63917 R3 2.86425 -0.00534 0.00000 -0.01731 -0.01731 2.84694 R4 2.64936 -0.00463 0.00000 -0.01020 -0.01019 2.63917 R5 2.86428 -0.00535 0.00000 -0.01735 -0.01734 2.84694 R6 2.64230 -0.00406 0.00000 -0.00870 -0.00871 2.63359 R7 2.05411 -0.00010 0.00000 -0.00028 -0.00028 2.05383 R8 2.64194 0.00009 0.00000 0.00032 0.00030 2.64225 R9 2.05840 -0.00210 0.00000 -0.00593 -0.00593 2.05247 R10 2.64228 -0.00405 0.00000 -0.00867 -0.00868 2.63359 R11 2.05842 -0.00210 0.00000 -0.00595 -0.00595 2.05247 R12 2.05411 -0.00010 0.00000 -0.00028 -0.00028 2.05383 R13 2.09435 -0.00885 0.00000 -0.02665 -0.02665 2.06771 R14 3.50313 -0.00487 0.00000 -0.02094 -0.02095 3.48218 R15 2.10750 -0.01330 0.00000 -0.04094 -0.04094 2.06656 R16 2.09443 -0.00887 0.00000 -0.02672 -0.02672 2.06771 R17 3.50320 -0.00488 0.00000 -0.02099 -0.02100 3.48220 R18 2.10758 -0.01332 0.00000 -0.04102 -0.04102 2.06656 R19 2.82362 -0.02457 0.00000 -0.03108 -0.03108 2.79254 R20 2.83457 -0.02974 0.00000 -0.03858 -0.03858 2.79600 A1 2.09125 0.00078 0.00000 0.00341 0.00339 2.09463 A2 2.02691 -0.00043 0.00000 -0.00268 -0.00272 2.02419 A3 2.16468 -0.00034 0.00000 -0.00024 -0.00035 2.16433 A4 2.09123 0.00078 0.00000 0.00343 0.00341 2.09464 A5 2.02693 -0.00043 0.00000 -0.00271 -0.00274 2.02419 A6 2.16467 -0.00034 0.00000 -0.00024 -0.00035 2.16433 A7 2.09652 -0.00135 0.00000 -0.00621 -0.00619 2.09033 A8 2.09269 0.00050 0.00000 0.00205 0.00203 2.09471 A9 2.09392 0.00086 0.00000 0.00423 0.00421 2.09813 A10 2.09543 0.00057 0.00000 0.00278 0.00277 2.09820 A11 2.09411 -0.00081 0.00000 -0.00457 -0.00458 2.08953 A12 2.09363 0.00024 0.00000 0.00184 0.00183 2.09545 A13 2.09542 0.00058 0.00000 0.00280 0.00279 2.09820 A14 2.09364 0.00024 0.00000 0.00182 0.00181 2.09545 A15 2.09411 -0.00081 0.00000 -0.00457 -0.00459 2.08952 A16 2.09652 -0.00136 0.00000 -0.00621 -0.00619 2.09033 A17 2.09270 0.00050 0.00000 0.00203 0.00201 2.09471 A18 2.09391 0.00086 0.00000 0.00425 0.00423 2.09814 A19 1.98432 0.00011 0.00000 0.00153 0.00153 1.98585 A20 1.82821 0.00049 0.00000 0.00143 0.00145 1.82966 A21 1.98734 0.00009 0.00000 0.00328 0.00327 1.99061 A22 1.87569 -0.00061 0.00000 -0.00569 -0.00571 1.86998 A23 1.91113 0.00013 0.00000 0.00058 0.00057 1.91170 A24 1.86832 -0.00028 0.00000 -0.00198 -0.00199 1.86633 A25 1.98433 0.00011 0.00000 0.00153 0.00153 1.98585 A26 1.82817 0.00049 0.00000 0.00146 0.00149 1.82966 A27 1.98734 0.00009 0.00000 0.00328 0.00326 1.99060 A28 1.87570 -0.00061 0.00000 -0.00571 -0.00572 1.86998 A29 1.91114 0.00013 0.00000 0.00058 0.00057 1.91170 A30 1.86833 -0.00028 0.00000 -0.00199 -0.00200 1.86633 A31 1.66302 -0.00002 0.00000 0.00028 0.00026 1.66328 A32 1.92183 0.00023 0.00000 0.00257 0.00257 1.92440 A33 1.89974 -0.00030 0.00000 -0.00339 -0.00339 1.89635 A34 1.92183 0.00023 0.00000 0.00258 0.00258 1.92440 A35 1.89974 -0.00030 0.00000 -0.00339 -0.00338 1.89636 A36 2.10594 0.00012 0.00000 0.00108 0.00108 2.10702 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.11429 0.00037 0.00000 0.01889 0.01890 3.13318 D3 -3.11427 -0.00037 0.00000 -0.01889 -0.01890 -3.13317 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00045 -0.00014 0.00000 -0.00681 -0.00682 -0.00637 D6 3.13107 0.00002 0.00000 -0.00050 -0.00051 3.13056 D7 3.11245 0.00026 0.00000 0.01362 0.01365 3.12610 D8 -0.04011 0.00042 0.00000 0.01993 0.01995 -0.02016 D9 1.84371 -0.00018 0.00000 -0.00934 -0.00935 1.83436 D10 -0.19891 0.00019 0.00000 -0.00414 -0.00414 -0.20306 D11 -2.23419 0.00018 0.00000 -0.00433 -0.00435 -2.23854 D12 -1.26929 -0.00058 0.00000 -0.02917 -0.02915 -1.29844 D13 2.97128 -0.00021 0.00000 -0.02398 -0.02395 2.94733 D14 0.93600 -0.00023 0.00000 -0.02417 -0.02415 0.91185 D15 -0.00045 0.00014 0.00000 0.00681 0.00682 0.00637 D16 -3.13108 -0.00002 0.00000 0.00050 0.00051 -3.13056 D17 -3.11246 -0.00026 0.00000 -0.01361 -0.01364 -3.12610 D18 0.04010 -0.00042 0.00000 -0.01993 -0.01995 0.02015 D19 -1.84373 0.00018 0.00000 0.00934 0.00935 -1.83438 D20 0.19889 -0.00019 0.00000 0.00415 0.00415 0.20304 D21 2.23416 -0.00018 0.00000 0.00435 0.00436 2.23852 D22 1.26927 0.00058 0.00000 0.02918 0.02916 1.29843 D23 -2.97129 0.00021 0.00000 0.02399 0.02396 -2.94733 D24 -0.93603 0.00023 0.00000 0.02418 0.02416 -0.91186 D25 0.00045 -0.00014 0.00000 -0.00683 -0.00683 -0.00638 D26 3.13590 0.00010 0.00000 0.00338 0.00337 3.13927 D27 3.13107 0.00002 0.00000 -0.00053 -0.00053 3.13054 D28 -0.01667 0.00026 0.00000 0.00968 0.00967 -0.00699 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13546 0.00023 0.00000 0.01018 0.01021 -3.13752 D31 -3.13545 -0.00023 0.00000 -0.01019 -0.01021 3.13752 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00045 0.00014 0.00000 0.00683 0.00683 0.00638 D34 -3.13107 -0.00002 0.00000 0.00053 0.00053 -3.13054 D35 -3.13591 -0.00010 0.00000 -0.00338 -0.00337 -3.13927 D36 0.01666 -0.00026 0.00000 -0.00968 -0.00967 0.00699 D37 0.26643 -0.00021 0.00000 0.00602 0.00603 0.27246 D38 2.25052 0.00010 0.00000 0.00964 0.00965 2.26017 D39 -1.68808 0.00020 0.00000 0.01038 0.01038 -1.67770 D40 -1.84942 -0.00029 0.00000 0.00632 0.00634 -1.84308 D41 0.13467 0.00002 0.00000 0.00995 0.00995 0.14463 D42 2.47925 0.00012 0.00000 0.01069 0.01069 2.48994 D43 2.38213 0.00001 0.00000 0.00957 0.00958 2.39171 D44 -1.91696 0.00032 0.00000 0.01320 0.01319 -1.90377 D45 0.42762 0.00042 0.00000 0.01393 0.01393 0.44155 D46 -0.26642 0.00021 0.00000 -0.00602 -0.00604 -0.27246 D47 -2.25051 -0.00010 0.00000 -0.00964 -0.00965 -2.26016 D48 1.68809 -0.00020 0.00000 -0.01039 -0.01039 1.67770 D49 1.84943 0.00029 0.00000 -0.00632 -0.00634 1.84309 D50 -0.13466 -0.00002 0.00000 -0.00994 -0.00995 -0.14461 D51 -2.47924 -0.00012 0.00000 -0.01069 -0.01069 -2.48994 D52 -2.38211 -0.00001 0.00000 -0.00958 -0.00959 -2.39170 D53 1.91699 -0.00032 0.00000 -0.01320 -0.01320 1.90379 D54 -0.42759 -0.00042 0.00000 -0.01395 -0.01395 -0.44154 Item Value Threshold Converged? Maximum Force 0.029744 0.000450 NO RMS Force 0.004476 0.000300 NO Maximum Displacement 0.091407 0.001800 NO RMS Displacement 0.018336 0.001200 NO Predicted change in Energy=-2.161026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727962 -0.701936 -0.086027 2 6 0 0.727971 0.701926 -0.086191 3 6 0 1.930887 1.400522 0.037960 4 6 0 3.129542 0.699125 0.154091 5 6 0 3.129534 -0.699092 0.154255 6 6 0 1.930873 -1.400509 0.038289 7 6 0 -0.617983 -1.361835 -0.236416 8 6 0 -0.617969 1.361804 -0.236724 9 1 0 1.929938 2.487314 0.048169 10 1 0 4.064827 1.243187 0.248424 11 1 0 4.064814 -1.243138 0.248717 12 1 0 1.929912 -2.487299 0.048752 13 1 0 -0.791214 -1.789712 -1.228459 14 1 0 -0.791200 1.789466 -1.228859 15 16 0 -1.838779 0.000007 -0.011589 16 8 0 -2.815530 -0.000124 -1.120507 17 8 0 -2.293605 0.000165 1.396346 18 1 0 -0.834147 -2.112862 0.528528 19 1 0 -0.834122 2.112996 0.528058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403862 0.000000 3 C 2.425434 1.396588 0.000000 4 C 2.790737 2.413564 1.393635 0.000000 5 C 2.413563 2.790730 2.420466 1.398217 0.000000 6 C 1.396586 2.425429 2.801031 2.420472 1.393636 7 C 1.506537 2.468455 3.768639 4.294648 3.825668 8 C 2.468454 1.506537 2.563907 3.825666 4.294640 9 H 3.410876 2.156476 1.086841 2.155896 3.406386 10 H 3.876858 3.396990 2.150058 1.086122 2.157797 11 H 3.396989 3.876850 3.403968 2.157793 1.086121 12 H 2.156471 3.410870 3.887836 3.406392 2.155901 13 H 2.190047 3.133841 4.380782 4.845419 4.298094 14 H 3.133848 2.190049 3.027519 4.298095 4.845419 15 S 2.662034 2.662040 4.021726 5.020003 5.019997 16 O 3.757530 3.757537 5.082552 6.120248 6.120242 17 O 3.438059 3.438067 4.653230 5.607341 5.607333 18 H 2.192847 3.277366 4.497771 4.874250 4.224878 19 H 3.277355 2.192842 2.897084 4.224869 4.874232 6 7 8 9 10 6 C 0.000000 7 C 2.563908 0.000000 8 C 3.768634 2.723639 0.000000 9 H 3.887836 4.624807 2.799959 0.000000 10 H 3.403975 5.380513 4.709355 2.479053 0.000000 11 H 2.150059 4.709356 5.380505 4.302811 2.486324 12 H 1.086841 2.799957 4.624801 4.974614 4.302820 13 H 3.027522 1.094184 3.308414 5.227562 5.912766 14 H 4.380786 3.308421 1.094183 3.085837 5.105075 15 S 4.021717 1.842689 1.842702 4.515916 6.038681 16 O 5.082541 2.732231 2.732251 5.483851 7.124543 17 O 4.653217 2.707151 2.707164 5.083485 6.579703 18 H 2.897088 1.093575 3.564498 5.388185 5.944870 19 H 4.497754 3.564490 1.093574 2.830272 4.983420 11 12 13 14 15 11 H 0.000000 12 H 2.479059 0.000000 13 H 5.105076 3.085842 0.000000 14 H 5.912765 5.227568 3.579178 0.000000 15 S 6.038674 4.515901 2.404425 2.404440 0.000000 16 O 7.124535 5.483833 2.704096 2.704124 1.477749 17 O 6.579693 5.083462 3.514320 3.514331 1.479578 18 H 4.983427 2.830267 1.786973 4.280002 2.401089 19 H 5.944851 5.388166 4.279992 1.786972 2.401099 16 17 18 19 16 O 0.000000 17 O 2.570400 0.000000 18 H 3.332995 2.710721 0.000000 19 H 3.333020 2.710733 4.225858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719445 -0.701931 -0.104858 2 6 0 0.719453 0.701931 -0.104859 3 6 0 1.925687 1.400513 -0.018600 4 6 0 3.127404 0.699103 0.059614 5 6 0 3.127396 -0.699114 0.059616 6 6 0 1.925674 -1.400518 -0.018597 7 6 0 -0.630574 -1.361813 -0.212830 8 6 0 -0.630560 1.361826 -0.212821 9 1 0 1.925064 2.487304 -0.008240 10 1 0 4.065200 1.243154 0.124487 11 1 0 4.065188 -1.243171 0.124490 12 1 0 1.925039 -2.487309 -0.008235 13 1 0 -0.834986 -1.789575 -1.198971 14 1 0 -0.834973 1.789604 -1.198954 15 16 0 -1.843673 0.000003 0.050519 16 8 0 -2.854888 0.000000 -1.027064 17 8 0 -2.253900 -0.000004 1.472090 18 1 0 -0.822525 -2.112929 0.558459 19 1 0 -0.822500 2.112929 0.558481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4922057 0.6600018 0.5908815 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 708.2806080919 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001171 0.000002 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245477837 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177824 -0.001135913 -0.000505322 2 6 -0.000178169 0.001137277 -0.000505479 3 6 0.000053109 -0.000049812 0.000515371 4 6 0.000478862 -0.000191126 0.000010131 5 6 0.000479422 0.000189908 0.000010222 6 6 0.000054815 0.000049732 0.000515469 7 6 -0.001063632 0.001201703 0.000551600 8 6 -0.001065497 -0.001204551 0.000552567 9 1 0.000020401 0.000003957 -0.000179592 10 1 0.000205791 -0.000070036 0.000079767 11 1 0.000205997 0.000069431 0.000079761 12 1 0.000021250 -0.000003946 -0.000179538 13 1 0.000069595 0.000025535 -0.000381134 14 1 0.000069165 -0.000025610 -0.000381919 15 16 -0.007624862 0.000001931 0.002689366 16 8 0.005212294 0.000001416 0.006349262 17 8 0.003010894 -0.000000580 -0.009001601 18 1 0.000114556 -0.000357065 -0.000109714 19 1 0.000113834 0.000357749 -0.000109217 ------------------------------------------------------------------- Cartesian Forces: Max 0.009001601 RMS 0.002024976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009491052 RMS 0.001218231 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.47D-03 DEPred=-2.16D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0436D-01 Trust test= 1.14D+00 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00981 0.01253 0.01534 0.02080 Eigenvalues --- 0.02086 0.02087 0.02109 0.02113 0.02114 Eigenvalues --- 0.03145 0.04868 0.06029 0.06214 0.06510 Eigenvalues --- 0.07422 0.07828 0.07831 0.08178 0.09480 Eigenvalues --- 0.10477 0.12699 0.15999 0.16000 0.16000 Eigenvalues --- 0.16020 0.22000 0.22078 0.22237 0.22636 Eigenvalues --- 0.23312 0.23992 0.24651 0.29712 0.30700 Eigenvalues --- 0.32049 0.32432 0.32780 0.34374 0.34898 Eigenvalues --- 0.35161 0.35163 0.35200 0.39970 0.41500 Eigenvalues --- 0.44535 0.45623 0.45744 0.46858 0.61688 Eigenvalues --- 0.77879 RFO step: Lambda=-2.62613675D-04 EMin= 3.50821732D-03 Quartic linear search produced a step of 0.16374. Iteration 1 RMS(Cart)= 0.01825476 RMS(Int)= 0.00016745 Iteration 2 RMS(Cart)= 0.00021030 RMS(Int)= 0.00002798 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65292 0.00063 -0.00019 0.00185 0.00167 2.65459 R2 2.63917 0.00064 -0.00167 0.00272 0.00104 2.64021 R3 2.84694 0.00034 -0.00283 0.00337 0.00055 2.84749 R4 2.63917 0.00063 -0.00167 0.00271 0.00104 2.64021 R5 2.84694 0.00034 -0.00284 0.00338 0.00055 2.84749 R6 2.63359 0.00063 -0.00143 0.00261 0.00119 2.63478 R7 2.05383 0.00000 -0.00005 0.00004 -0.00001 2.05382 R8 2.64225 -0.00019 0.00005 -0.00043 -0.00037 2.64188 R9 2.05247 0.00015 -0.00097 0.00117 0.00019 2.05267 R10 2.63359 0.00063 -0.00142 0.00261 0.00119 2.63478 R11 2.05247 0.00015 -0.00097 0.00117 0.00019 2.05267 R12 2.05383 0.00000 -0.00005 0.00004 -0.00001 2.05382 R13 2.06771 0.00032 -0.00436 0.00417 -0.00019 2.06751 R14 3.48218 -0.00055 -0.00343 -0.00068 -0.00412 3.47805 R15 2.06656 0.00015 -0.00670 0.00518 -0.00153 2.06503 R16 2.06771 0.00033 -0.00438 0.00418 -0.00019 2.06751 R17 3.48220 -0.00055 -0.00344 -0.00069 -0.00415 3.47806 R18 2.06656 0.00015 -0.00672 0.00519 -0.00153 2.06503 R19 2.79254 -0.00821 -0.00509 -0.00876 -0.01385 2.77869 R20 2.79600 -0.00949 -0.00632 -0.01020 -0.01651 2.77948 A1 2.09463 -0.00025 0.00055 -0.00127 -0.00071 2.09392 A2 2.02419 -0.00035 -0.00044 -0.00268 -0.00321 2.02098 A3 2.16433 0.00060 -0.00006 0.00397 0.00394 2.16828 A4 2.09464 -0.00025 0.00056 -0.00128 -0.00072 2.09392 A5 2.02419 -0.00035 -0.00045 -0.00268 -0.00320 2.02098 A6 2.16433 0.00060 -0.00006 0.00397 0.00395 2.16827 A7 2.09033 0.00032 -0.00101 0.00205 0.00103 2.09136 A8 2.09471 -0.00016 0.00033 -0.00087 -0.00054 2.09418 A9 2.09813 -0.00016 0.00069 -0.00118 -0.00048 2.09765 A10 2.09820 -0.00007 0.00045 -0.00076 -0.00030 2.09790 A11 2.08953 0.00021 -0.00075 0.00202 0.00126 2.09079 A12 2.09545 -0.00014 0.00030 -0.00125 -0.00096 2.09450 A13 2.09820 -0.00007 0.00046 -0.00077 -0.00031 2.09790 A14 2.09545 -0.00014 0.00030 -0.00124 -0.00095 2.09450 A15 2.08952 0.00021 -0.00075 0.00202 0.00126 2.09079 A16 2.09033 0.00032 -0.00101 0.00205 0.00103 2.09136 A17 2.09471 -0.00016 0.00033 -0.00086 -0.00053 2.09418 A18 2.09814 -0.00016 0.00069 -0.00118 -0.00049 2.09765 A19 1.98585 -0.00011 0.00025 -0.00104 -0.00076 1.98509 A20 1.82966 0.00035 0.00024 -0.00072 -0.00059 1.82907 A21 1.99061 -0.00021 0.00053 -0.00144 -0.00088 1.98973 A22 1.86998 -0.00006 -0.00094 0.00187 0.00096 1.87094 A23 1.91170 0.00002 0.00009 -0.00053 -0.00046 1.91124 A24 1.86633 0.00005 -0.00033 0.00236 0.00208 1.86841 A25 1.98585 -0.00011 0.00025 -0.00104 -0.00076 1.98509 A26 1.82966 0.00035 0.00024 -0.00072 -0.00059 1.82907 A27 1.99060 -0.00021 0.00053 -0.00144 -0.00087 1.98973 A28 1.86998 -0.00006 -0.00094 0.00187 0.00095 1.87093 A29 1.91170 0.00002 0.00009 -0.00053 -0.00046 1.91125 A30 1.86633 0.00005 -0.00033 0.00236 0.00207 1.86841 A31 1.66328 -0.00003 0.00004 -0.00337 -0.00348 1.65980 A32 1.92440 0.00004 0.00042 0.00088 0.00134 1.92574 A33 1.89635 0.00003 -0.00055 0.00071 0.00019 1.89654 A34 1.92440 0.00004 0.00042 0.00087 0.00133 1.92573 A35 1.89636 0.00002 -0.00055 0.00070 0.00018 1.89654 A36 2.10702 -0.00008 0.00018 -0.00044 -0.00029 2.10673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13318 0.00010 0.00309 0.00113 0.00422 3.13740 D3 -3.13317 -0.00010 -0.00309 -0.00113 -0.00423 -3.13740 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.00637 0.00001 -0.00112 0.00201 0.00089 -0.00548 D6 3.13056 0.00005 -0.00008 0.00287 0.00278 3.13334 D7 3.12610 0.00011 0.00223 0.00320 0.00545 3.13155 D8 -0.02016 0.00015 0.00327 0.00406 0.00734 -0.01281 D9 1.83436 0.00003 -0.00153 -0.01772 -0.01926 1.81511 D10 -0.20306 -0.00005 -0.00068 -0.01899 -0.01965 -0.22271 D11 -2.23854 -0.00023 -0.00071 -0.02065 -0.02134 -2.25988 D12 -1.29844 -0.00006 -0.00477 -0.01887 -0.02365 -1.32209 D13 2.94733 -0.00015 -0.00392 -0.02015 -0.02405 2.92327 D14 0.91185 -0.00032 -0.00395 -0.02180 -0.02574 0.88611 D15 0.00637 -0.00001 0.00112 -0.00201 -0.00089 0.00548 D16 -3.13056 -0.00005 0.00008 -0.00287 -0.00278 -3.13335 D17 -3.12610 -0.00011 -0.00223 -0.00320 -0.00544 -3.13155 D18 0.02015 -0.00015 -0.00327 -0.00406 -0.00734 0.01281 D19 -1.83438 -0.00003 0.00153 0.01773 0.01927 -1.81511 D20 0.20304 0.00006 0.00068 0.01900 0.01966 0.22271 D21 2.23852 0.00023 0.00071 0.02066 0.02135 2.25987 D22 1.29843 0.00006 0.00477 0.01888 0.02366 1.32209 D23 -2.94733 0.00015 0.00392 0.02015 0.02406 -2.92328 D24 -0.91186 0.00032 0.00396 0.02181 0.02575 -0.88612 D25 -0.00638 0.00001 -0.00112 0.00201 0.00089 -0.00549 D26 3.13927 0.00002 0.00055 0.00051 0.00106 3.14033 D27 3.13054 0.00005 -0.00009 0.00288 0.00279 3.13333 D28 -0.00699 0.00007 0.00158 0.00138 0.00296 -0.00404 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13752 0.00001 0.00167 -0.00151 0.00016 -3.13735 D31 3.13752 -0.00001 -0.00167 0.00151 -0.00016 3.13735 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00638 -0.00001 0.00112 -0.00201 -0.00089 0.00549 D34 -3.13054 -0.00005 0.00009 -0.00288 -0.00279 -3.13333 D35 -3.13927 -0.00002 -0.00055 -0.00051 -0.00106 -3.14033 D36 0.00699 -0.00007 -0.00158 -0.00137 -0.00296 0.00404 D37 0.27246 0.00012 0.00099 0.02563 0.02662 0.29908 D38 2.26017 0.00015 0.00158 0.02532 0.02688 2.28705 D39 -1.67770 0.00010 0.00170 0.02606 0.02777 -1.64993 D40 -1.84308 0.00009 0.00104 0.02628 0.02733 -1.81576 D41 0.14463 0.00013 0.00163 0.02597 0.02759 0.17222 D42 2.48994 0.00007 0.00175 0.02670 0.02848 2.51842 D43 2.39171 0.00008 0.00157 0.02476 0.02632 2.41803 D44 -1.90377 0.00012 0.00216 0.02445 0.02659 -1.87718 D45 0.44155 0.00006 0.00228 0.02519 0.02747 0.46903 D46 -0.27246 -0.00012 -0.00099 -0.02563 -0.02662 -0.29908 D47 -2.26016 -0.00015 -0.00158 -0.02533 -0.02690 -2.28705 D48 1.67770 -0.00010 -0.00170 -0.02605 -0.02776 1.64993 D49 1.84309 -0.00009 -0.00104 -0.02628 -0.02733 1.81576 D50 -0.14461 -0.00013 -0.00163 -0.02598 -0.02760 -0.17221 D51 -2.48994 -0.00007 -0.00175 -0.02670 -0.02847 -2.51841 D52 -2.39170 -0.00008 -0.00157 -0.02477 -0.02633 -2.41803 D53 1.90379 -0.00012 -0.00216 -0.02447 -0.02661 1.87718 D54 -0.44154 -0.00006 -0.00228 -0.02519 -0.02748 -0.46902 Item Value Threshold Converged? Maximum Force 0.009491 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.089406 0.001800 NO RMS Displacement 0.018240 0.001200 NO Predicted change in Energy=-2.038779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727277 -0.702380 -0.094855 2 6 0 0.727281 0.702367 -0.095016 3 6 0 1.930160 1.400372 0.038646 4 6 0 3.128514 0.699027 0.165297 5 6 0 3.128510 -0.698995 0.165458 6 6 0 1.930152 -1.400361 0.038968 7 6 0 -0.620470 -1.358064 -0.250354 8 6 0 -0.620462 1.358026 -0.250664 9 1 0 1.929601 2.487182 0.046270 10 1 0 4.063528 1.242243 0.267999 11 1 0 4.063521 -1.242194 0.268286 12 1 0 1.929587 -2.487170 0.046843 13 1 0 -0.798238 -1.767936 -1.249063 14 1 0 -0.798231 1.767672 -1.249462 15 16 0 -1.836195 0.000013 0.004803 16 8 0 -2.836219 -0.000106 -1.073195 17 8 0 -2.252520 0.000180 1.415491 18 1 0 -0.832050 -2.122890 0.500922 19 1 0 -0.832037 2.123019 0.500441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404748 0.000000 3 C 2.426173 1.397138 0.000000 4 C 2.792411 2.415305 1.394266 0.000000 5 C 2.415304 2.792412 2.420633 1.398022 0.000000 6 C 1.397138 2.426174 2.800733 2.420632 1.394265 7 C 1.506826 2.466970 3.768051 4.296425 3.829115 8 C 2.466972 1.506826 2.567327 3.829115 4.296427 9 H 3.411569 2.156641 1.086837 2.156167 3.406364 10 H 3.878634 3.399087 2.151480 1.086224 2.157123 11 H 3.399087 3.878634 3.403985 2.157123 1.086224 12 H 2.156641 3.411570 3.887550 3.406363 2.156167 13 H 2.189703 3.124328 4.374988 4.848268 4.308463 14 H 3.124332 2.189704 3.039449 4.308465 4.848272 15 S 2.659827 2.659826 4.018406 5.016246 5.016246 16 O 3.761495 3.761493 5.090766 6.131940 6.131941 17 O 3.413785 3.413783 4.620720 5.568384 5.568386 18 H 2.191871 3.281575 4.500764 4.874621 4.222091 19 H 3.281573 2.191870 2.892267 4.222090 4.874619 6 7 8 9 10 6 C 0.000000 7 C 2.567328 0.000000 8 C 3.768052 2.716090 0.000000 9 H 3.887550 4.623501 2.804636 0.000000 10 H 3.403984 5.382391 4.714041 2.480460 0.000000 11 H 2.151480 4.714041 5.382392 4.302458 2.484437 12 H 1.086837 2.804638 4.623504 4.974351 4.302457 13 H 3.039449 1.094082 3.286342 5.217760 5.916031 14 H 4.374993 3.286342 1.094080 3.104462 5.120104 15 S 4.018407 1.840507 1.840508 4.513197 6.034828 16 O 5.090768 2.725924 2.725924 5.491160 7.137839 17 O 4.620723 2.698788 2.698783 5.054709 6.538496 18 H 2.892267 1.092767 3.567411 5.393161 5.945171 19 H 4.500762 3.567407 1.092765 2.822327 4.979594 11 12 13 14 15 11 H 0.000000 12 H 2.480459 0.000000 13 H 5.120103 3.104464 0.000000 14 H 5.916036 5.217765 3.535607 0.000000 15 S 6.034828 4.513199 2.403160 2.403158 0.000000 16 O 7.137840 5.491164 2.703612 2.703609 1.470418 17 O 6.538497 5.054713 3.512979 3.512970 1.470839 18 H 4.979594 2.822326 1.785940 4.266316 2.400241 19 H 5.945169 5.393158 4.266313 1.785938 2.400238 16 17 18 19 16 O 0.000000 17 O 2.556221 0.000000 18 H 3.316738 2.713227 0.000000 19 H 3.316735 2.713214 4.245908 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716947 -0.702374 -0.119371 2 6 0 0.716946 0.702373 -0.119372 3 6 0 1.923295 1.400367 -0.021787 4 6 0 3.124910 0.699012 0.068766 5 6 0 3.124911 -0.699010 0.068768 6 6 0 1.923297 -1.400366 -0.021784 7 6 0 -0.634859 -1.358045 -0.234431 8 6 0 -0.634860 1.358045 -0.234431 9 1 0 1.922964 2.487176 -0.014026 10 1 0 4.062585 1.242220 0.143426 11 1 0 4.062586 -1.242217 0.143430 12 1 0 1.922968 -2.487175 -0.014019 13 1 0 -0.842516 -1.767804 -1.227402 14 1 0 -0.842522 1.767804 -1.227399 15 16 0 -1.842380 -0.000002 0.057249 16 8 0 -2.874302 -0.000001 -0.990255 17 8 0 -2.216185 0.000004 1.479794 18 1 0 -0.823799 -2.122957 0.522769 19 1 0 -0.823801 2.122951 0.522771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5009869 0.6617605 0.5922427 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 709.2671574933 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 -0.001559 -0.000001 Ang= 0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245716814 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369341 -0.000555466 -0.000264841 2 6 0.000369845 0.000555846 -0.000265085 3 6 -0.000201980 -0.000111751 0.000313381 4 6 0.000019627 -0.000124939 -0.000071871 5 6 0.000019421 0.000125200 -0.000071949 6 6 -0.000202297 0.000111788 0.000313376 7 6 -0.000192118 0.000792681 0.000258251 8 6 -0.000192183 -0.000794874 0.000258760 9 1 0.000008553 0.000028138 -0.000022002 10 1 0.000048234 0.000043173 0.000040487 11 1 0.000048383 -0.000043185 0.000040491 12 1 0.000008455 -0.000028245 -0.000022033 13 1 0.000018533 -0.000035496 -0.000504794 14 1 0.000018730 0.000035931 -0.000505888 15 16 -0.000441058 0.000001097 -0.000230975 16 8 0.000110523 -0.000000248 0.000516607 17 8 0.000232466 -0.000000572 -0.000222605 18 1 -0.000021205 -0.000768162 0.000220123 19 1 -0.000021270 0.000769082 0.000220568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794874 RMS 0.000304435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694266 RMS 0.000152659 Search for a local minimum. Step number 3 out of a maximum of 114 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= -2.39D-04 DEPred=-2.04D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 6.8005D-01 4.2684D-01 Trust test= 1.17D+00 RLast= 1.42D-01 DXMaxT set to 4.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00983 0.01240 0.01532 0.02086 Eigenvalues --- 0.02087 0.02089 0.02109 0.02113 0.02114 Eigenvalues --- 0.03143 0.04872 0.06015 0.06213 0.06529 Eigenvalues --- 0.07408 0.07778 0.07827 0.08138 0.09487 Eigenvalues --- 0.10477 0.12665 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.22000 0.22040 0.22463 0.22687 Eigenvalues --- 0.23284 0.23939 0.24647 0.29684 0.30700 Eigenvalues --- 0.32049 0.32523 0.32780 0.34802 0.34898 Eigenvalues --- 0.35162 0.35163 0.36492 0.39847 0.41497 Eigenvalues --- 0.44428 0.45623 0.45727 0.46842 0.68610 Eigenvalues --- 0.77831 RFO step: Lambda=-9.22774394D-05 EMin= 2.69317358D-03 Quartic linear search produced a step of 0.31152. Iteration 1 RMS(Cart)= 0.02487239 RMS(Int)= 0.00031631 Iteration 2 RMS(Cart)= 0.00039023 RMS(Int)= 0.00006568 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65459 0.00036 0.00052 0.00079 0.00132 2.65591 R2 2.64021 -0.00014 0.00033 -0.00095 -0.00064 2.63957 R3 2.84749 0.00018 0.00017 0.00026 0.00045 2.84794 R4 2.64021 -0.00014 0.00032 -0.00095 -0.00064 2.63957 R5 2.84749 0.00018 0.00017 0.00026 0.00045 2.84793 R6 2.63478 0.00007 0.00037 -0.00015 0.00023 2.63501 R7 2.05382 0.00003 0.00000 0.00009 0.00009 2.05391 R8 2.64188 -0.00005 -0.00011 0.00010 0.00001 2.64189 R9 2.05267 0.00007 0.00006 0.00003 0.00009 2.05275 R10 2.63478 0.00007 0.00037 -0.00015 0.00023 2.63501 R11 2.05267 0.00007 0.00006 0.00003 0.00009 2.05275 R12 2.05382 0.00003 0.00000 0.00009 0.00009 2.05391 R13 2.06751 0.00047 -0.00006 0.00099 0.00093 2.06844 R14 3.47805 0.00010 -0.00128 0.00015 -0.00116 3.47690 R15 2.06503 0.00069 -0.00048 0.00162 0.00115 2.06618 R16 2.06751 0.00047 -0.00006 0.00099 0.00093 2.06844 R17 3.47806 0.00010 -0.00129 0.00015 -0.00116 3.47689 R18 2.06503 0.00069 -0.00048 0.00162 0.00115 2.06617 R19 2.77869 -0.00045 -0.00432 0.00006 -0.00425 2.77443 R20 2.77948 -0.00028 -0.00514 0.00044 -0.00471 2.77477 A1 2.09392 -0.00003 -0.00022 0.00032 0.00012 2.09404 A2 2.02098 -0.00007 -0.00100 -0.00179 -0.00296 2.01802 A3 2.16828 0.00010 0.00123 0.00148 0.00284 2.17112 A4 2.09392 -0.00003 -0.00022 0.00033 0.00012 2.09404 A5 2.02098 -0.00007 -0.00100 -0.00180 -0.00296 2.01802 A6 2.16827 0.00010 0.00123 0.00148 0.00285 2.17112 A7 2.09136 0.00002 0.00032 -0.00064 -0.00035 2.09101 A8 2.09418 0.00000 -0.00017 0.00034 0.00019 2.09437 A9 2.09765 -0.00001 -0.00015 0.00030 0.00017 2.09781 A10 2.09790 0.00001 -0.00009 0.00030 0.00022 2.09811 A11 2.09079 -0.00002 0.00039 -0.00049 -0.00010 2.09068 A12 2.09450 0.00001 -0.00030 0.00018 -0.00013 2.09437 A13 2.09790 0.00001 -0.00010 0.00031 0.00022 2.09811 A14 2.09450 0.00001 -0.00030 0.00018 -0.00013 2.09437 A15 2.09079 -0.00002 0.00039 -0.00049 -0.00010 2.09068 A16 2.09136 0.00002 0.00032 -0.00064 -0.00035 2.09101 A17 2.09418 0.00000 -0.00017 0.00034 0.00019 2.09437 A18 2.09765 -0.00001 -0.00015 0.00030 0.00017 2.09781 A19 1.98509 -0.00004 -0.00024 -0.00057 -0.00075 1.98434 A20 1.82907 0.00006 -0.00018 -0.00275 -0.00320 1.82587 A21 1.98973 -0.00010 -0.00027 0.00047 0.00028 1.99001 A22 1.87094 0.00000 0.00030 0.00066 0.00102 1.87196 A23 1.91124 -0.00005 -0.00014 -0.00048 -0.00067 1.91058 A24 1.86841 0.00015 0.00065 0.00287 0.00362 1.87202 A25 1.98509 -0.00004 -0.00024 -0.00058 -0.00075 1.98434 A26 1.82907 0.00006 -0.00018 -0.00275 -0.00320 1.82587 A27 1.98973 -0.00010 -0.00027 0.00047 0.00028 1.99001 A28 1.87093 0.00000 0.00030 0.00066 0.00102 1.87196 A29 1.91125 -0.00005 -0.00014 -0.00048 -0.00067 1.91058 A30 1.86841 0.00015 0.00065 0.00287 0.00362 1.87202 A31 1.65980 0.00000 -0.00108 -0.00358 -0.00501 1.65479 A32 1.92574 0.00005 0.00042 0.00158 0.00209 1.92783 A33 1.89654 -0.00002 0.00006 -0.00032 -0.00020 1.89635 A34 1.92573 0.00005 0.00041 0.00159 0.00210 1.92783 A35 1.89654 -0.00002 0.00006 -0.00031 -0.00019 1.89635 A36 2.10673 -0.00004 -0.00009 0.00018 0.00003 2.10675 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13740 0.00005 0.00131 0.00312 0.00443 -3.14135 D3 -3.13740 -0.00005 -0.00132 -0.00312 -0.00444 3.14135 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00548 -0.00003 0.00028 -0.00210 -0.00183 -0.00731 D6 3.13334 -0.00001 0.00087 -0.00127 -0.00041 3.13294 D7 3.13155 0.00003 0.00170 0.00129 0.00300 3.13455 D8 -0.01281 0.00004 0.00229 0.00213 0.00443 -0.00839 D9 1.81511 -0.00002 -0.00600 -0.02271 -0.02873 1.78637 D10 -0.22271 -0.00004 -0.00612 -0.02149 -0.02758 -0.25029 D11 -2.25988 -0.00021 -0.00665 -0.02348 -0.03008 -2.28996 D12 -1.32209 -0.00008 -0.00737 -0.02598 -0.03338 -1.35548 D13 2.92327 -0.00010 -0.00749 -0.02476 -0.03223 2.89104 D14 0.88611 -0.00027 -0.00802 -0.02675 -0.03473 0.85138 D15 0.00548 0.00003 -0.00028 0.00210 0.00183 0.00731 D16 -3.13335 0.00001 -0.00087 0.00127 0.00041 -3.13294 D17 -3.13155 -0.00003 -0.00170 -0.00129 -0.00300 -3.13455 D18 0.01281 -0.00004 -0.00229 -0.00212 -0.00442 0.00839 D19 -1.81511 0.00002 0.00600 0.02271 0.02874 -1.78637 D20 0.22271 0.00004 0.00613 0.02149 0.02759 0.25029 D21 2.25987 0.00021 0.00665 0.02348 0.03009 2.28996 D22 1.32209 0.00008 0.00737 0.02598 0.03338 1.35548 D23 -2.92328 0.00010 0.00749 0.02476 0.03223 -2.89104 D24 -0.88612 0.00027 0.00802 0.02675 0.03474 -0.85138 D25 -0.00549 -0.00003 0.00028 -0.00211 -0.00183 -0.00733 D26 3.14033 0.00000 0.00033 0.00011 0.00044 3.14077 D27 3.13333 -0.00001 0.00087 -0.00127 -0.00041 3.13292 D28 -0.00404 0.00002 0.00092 0.00095 0.00187 -0.00217 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13735 0.00003 0.00005 0.00222 0.00228 -3.13507 D31 3.13735 -0.00003 -0.00005 -0.00223 -0.00228 3.13507 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00549 0.00003 -0.00028 0.00211 0.00184 0.00733 D34 -3.13333 0.00001 -0.00087 0.00127 0.00041 -3.13292 D35 -3.14033 0.00000 -0.00033 -0.00011 -0.00044 -3.14077 D36 0.00404 -0.00002 -0.00092 -0.00095 -0.00187 0.00217 D37 0.29908 0.00007 0.00829 0.02892 0.03720 0.33628 D38 2.28705 0.00013 0.00837 0.02948 0.03782 2.32487 D39 -1.64993 0.00009 0.00865 0.03076 0.03944 -1.61049 D40 -1.81576 0.00008 0.00851 0.03070 0.03923 -1.77653 D41 0.17222 0.00014 0.00860 0.03126 0.03984 0.21206 D42 2.51842 0.00010 0.00887 0.03254 0.04147 2.55989 D43 2.41803 0.00006 0.00820 0.02947 0.03764 2.45568 D44 -1.87718 0.00012 0.00828 0.03003 0.03826 -1.83892 D45 0.46903 0.00008 0.00856 0.03131 0.03988 0.50891 D46 -0.29908 -0.00007 -0.00829 -0.02892 -0.03720 -0.33628 D47 -2.28705 -0.00013 -0.00838 -0.02948 -0.03781 -2.32487 D48 1.64993 -0.00009 -0.00865 -0.03078 -0.03945 1.61049 D49 1.81576 -0.00008 -0.00851 -0.03070 -0.03923 1.77653 D50 -0.17221 -0.00014 -0.00860 -0.03126 -0.03985 -0.21206 D51 -2.51841 -0.00011 -0.00887 -0.03255 -0.04148 -2.55989 D52 -2.41803 -0.00006 -0.00820 -0.02947 -0.03765 -2.45568 D53 1.87718 -0.00012 -0.00829 -0.03002 -0.03826 1.83892 D54 -0.46902 -0.00008 -0.00856 -0.03132 -0.03989 -0.50891 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.112501 0.001800 NO RMS Displacement 0.024901 0.001200 NO Predicted change in Energy=-6.532471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727257 -0.702730 -0.105573 2 6 0 0.727262 0.702716 -0.105733 3 6 0 1.928245 1.400701 0.040919 4 6 0 3.125364 0.699032 0.178347 5 6 0 3.125360 -0.698996 0.178505 6 6 0 1.928236 -1.400690 0.041237 7 6 0 -0.621598 -1.354501 -0.269961 8 6 0 -0.621588 1.354457 -0.270272 9 1 0 1.927628 2.487556 0.048927 10 1 0 4.059267 1.242154 0.291605 11 1 0 4.059259 -1.242098 0.291887 12 1 0 1.927612 -2.487543 0.049492 13 1 0 -0.804745 -1.738159 -1.278599 14 1 0 -0.804732 1.737883 -1.278997 15 16 0 -1.830938 0.000017 0.026671 16 8 0 -2.866902 -0.000100 -1.013662 17 8 0 -2.196415 0.000180 1.448806 18 1 0 -0.828438 -2.140076 0.461854 19 1 0 -0.828425 2.140200 0.461363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405445 0.000000 3 C 2.426573 1.396801 0.000000 4 C 2.792215 2.414873 1.394389 0.000000 5 C 2.414873 2.792215 2.420897 1.398028 0.000000 6 C 1.396800 2.426572 2.801391 2.420898 1.394389 7 C 1.507063 2.465468 3.766893 4.296243 3.830209 8 C 2.465467 1.507062 2.569169 3.830208 4.296242 9 H 3.412138 2.156492 1.086885 2.156418 3.406680 10 H 3.878481 3.398696 2.151566 1.086270 2.157090 11 H 3.398695 3.878480 3.404203 2.157090 1.086270 12 H 2.156491 3.412138 3.888253 3.406680 2.156419 13 H 2.189779 3.111355 4.366098 4.848541 4.318418 14 H 3.111352 2.189778 3.053692 4.318417 4.848538 15 S 2.656258 2.656257 4.011680 5.007650 5.007650 16 O 3.773101 3.773102 5.105666 6.149547 6.149546 17 O 3.384972 3.384972 4.577819 5.515777 5.515777 18 H 2.192744 3.289958 4.507060 4.875804 4.217762 19 H 3.289957 2.192743 2.884937 4.217762 4.875804 6 7 8 9 10 6 C 0.000000 7 C 2.569169 0.000000 8 C 3.766892 2.708958 0.000000 9 H 3.888254 4.621866 2.807901 0.000000 10 H 3.404203 5.382236 4.715795 2.480686 0.000000 11 H 2.151566 4.715795 5.382235 4.302697 2.484252 12 H 1.086885 2.807900 4.621865 4.975099 4.302698 13 H 3.053693 1.094571 3.257997 5.204312 5.916623 14 H 4.366094 3.257996 1.094571 3.129087 5.135273 15 S 4.011681 1.839895 1.839893 4.507235 6.025580 16 O 5.105665 2.725598 2.725599 5.505002 7.156727 17 O 4.577819 2.696177 2.696177 5.015420 6.481911 18 H 2.884937 1.093373 3.576388 5.401980 5.946270 19 H 4.507060 3.576388 1.093372 2.808307 4.972408 11 12 13 14 15 11 H 0.000000 12 H 2.480686 0.000000 13 H 5.135274 3.129086 0.000000 14 H 5.916619 5.204308 3.476043 0.000000 15 S 6.025580 4.507236 2.403760 2.403757 0.000000 16 O 7.156726 5.505001 2.709895 2.709895 1.468167 17 O 6.481911 5.015421 3.520981 3.520981 1.468346 18 H 4.972408 2.808307 1.786414 4.250846 2.402996 19 H 5.946270 5.401980 4.250847 1.786413 2.402992 16 17 18 19 16 O 0.000000 17 O 2.552118 0.000000 18 H 3.303328 2.725092 0.000000 19 H 3.303328 2.725092 4.280276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714408 -0.702723 -0.137894 2 6 0 0.714408 0.702723 -0.137894 3 6 0 1.919013 1.400695 -0.024692 4 6 0 3.119497 0.699014 0.079237 5 6 0 3.119497 -0.699014 0.079237 6 6 0 1.919012 -1.400695 -0.024693 7 6 0 -0.638504 -1.354480 -0.264697 8 6 0 -0.638504 1.354478 -0.264700 9 1 0 1.918619 2.487550 -0.016547 10 1 0 4.056194 1.242126 0.166484 11 1 0 4.056193 -1.242126 0.166484 12 1 0 1.918619 -2.487550 -0.016547 13 1 0 -0.849693 -1.738024 -1.267882 14 1 0 -0.849691 1.738019 -1.267885 15 16 0 -1.839107 0.000001 0.065680 16 8 0 -2.903664 -0.000001 -0.945376 17 8 0 -2.164805 0.000001 1.497449 18 1 0 -0.824868 -2.140138 0.472509 19 1 0 -0.824868 2.140138 0.472504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5027591 0.6638846 0.5942034 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 709.8376703966 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.002146 0.000000 Ang= -0.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245816766 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199215 -0.000173164 -0.000128273 2 6 0.000199731 0.000172800 -0.000128214 3 6 -0.000239906 -0.000008467 0.000089413 4 6 0.000094182 -0.000231667 0.000022355 5 6 0.000093788 0.000231562 0.000022297 6 6 -0.000239354 0.000008592 0.000089535 7 6 0.000132384 0.000172401 0.000378609 8 6 0.000132302 -0.000171903 0.000378849 9 1 0.000007241 -0.000005069 0.000045840 10 1 0.000029250 0.000024903 -0.000009059 11 1 0.000029408 -0.000024966 -0.000009044 12 1 0.000007245 0.000005043 0.000045830 13 1 -0.000066276 0.000115397 -0.000288566 14 1 -0.000066404 -0.000115164 -0.000288991 15 16 0.001685831 -0.000001511 -0.001278598 16 8 -0.001538142 0.000000181 -0.001146364 17 8 -0.000430528 0.000000567 0.002284550 18 1 -0.000014987 -0.000400205 -0.000040137 19 1 -0.000014980 0.000400671 -0.000040031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284550 RMS 0.000511377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002320276 RMS 0.000298314 Search for a local minimum. Step number 4 out of a maximum of 114 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= -1.00D-04 DEPred=-6.53D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 7.1786D-01 5.9530D-01 Trust test= 1.53D+00 RLast= 1.98D-01 DXMaxT set to 5.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00095 0.00986 0.01230 0.01531 0.02086 Eigenvalues --- 0.02088 0.02095 0.02109 0.02114 0.02120 Eigenvalues --- 0.03145 0.04885 0.06022 0.06220 0.06548 Eigenvalues --- 0.07373 0.07806 0.07819 0.08081 0.09497 Eigenvalues --- 0.10469 0.12609 0.16000 0.16000 0.16001 Eigenvalues --- 0.16039 0.21981 0.22000 0.22481 0.22714 Eigenvalues --- 0.23276 0.23857 0.24640 0.29645 0.30714 Eigenvalues --- 0.32049 0.32466 0.32780 0.34209 0.34898 Eigenvalues --- 0.35082 0.35163 0.35165 0.39901 0.41499 Eigenvalues --- 0.44495 0.45623 0.45704 0.47051 0.77775 Eigenvalues --- 1.08832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.53976025D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.41297 -1.41297 Iteration 1 RMS(Cart)= 0.05380810 RMS(Int)= 0.00150157 Iteration 2 RMS(Cart)= 0.00183010 RMS(Int)= 0.00035036 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00035036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65591 0.00010 0.00186 0.00005 0.00194 2.65784 R2 2.63957 -0.00011 -0.00090 -0.00011 -0.00109 2.63848 R3 2.84794 0.00008 0.00063 0.00022 0.00093 2.84887 R4 2.63957 -0.00011 -0.00090 -0.00011 -0.00109 2.63848 R5 2.84793 0.00008 0.00063 0.00023 0.00093 2.84887 R6 2.63501 0.00013 0.00033 0.00081 0.00122 2.63623 R7 2.05391 0.00000 0.00013 -0.00010 0.00003 2.05394 R8 2.64189 -0.00015 0.00002 -0.00053 -0.00036 2.64153 R9 2.05275 0.00004 0.00012 0.00010 0.00022 2.05298 R10 2.63501 0.00013 0.00033 0.00081 0.00122 2.63623 R11 2.05275 0.00004 0.00012 0.00010 0.00022 2.05298 R12 2.05391 0.00000 0.00013 -0.00010 0.00003 2.05394 R13 2.06844 0.00024 0.00131 0.00025 0.00156 2.07000 R14 3.47690 0.00017 -0.00163 0.00022 -0.00154 3.47536 R15 2.06618 0.00026 0.00162 -0.00042 0.00119 2.06737 R16 2.06844 0.00024 0.00131 0.00025 0.00156 2.07000 R17 3.47689 0.00017 -0.00164 0.00022 -0.00155 3.47535 R18 2.06617 0.00026 0.00162 -0.00042 0.00120 2.06737 R19 2.77443 0.00190 -0.00601 0.00291 -0.00310 2.77134 R20 2.77477 0.00232 -0.00665 0.00351 -0.00315 2.77163 A1 2.09404 -0.00001 0.00017 0.00006 0.00035 2.09439 A2 2.01802 -0.00001 -0.00418 -0.00190 -0.00697 2.01106 A3 2.17112 0.00002 0.00402 0.00184 0.00660 2.17771 A4 2.09404 -0.00001 0.00017 0.00006 0.00035 2.09439 A5 2.01802 -0.00001 -0.00418 -0.00190 -0.00697 2.01106 A6 2.17112 0.00002 0.00402 0.00184 0.00660 2.17772 A7 2.09101 0.00002 -0.00050 -0.00004 -0.00071 2.09029 A8 2.09437 0.00000 0.00027 0.00015 0.00050 2.09487 A9 2.09781 -0.00002 0.00023 -0.00011 0.00021 2.09802 A10 2.09811 -0.00001 0.00031 -0.00002 0.00035 2.09846 A11 2.09068 0.00000 -0.00015 0.00019 0.00001 2.09070 A12 2.09437 0.00001 -0.00018 -0.00017 -0.00038 2.09399 A13 2.09811 -0.00001 0.00031 -0.00002 0.00034 2.09846 A14 2.09437 0.00001 -0.00018 -0.00017 -0.00038 2.09399 A15 2.09068 0.00000 -0.00015 0.00019 0.00001 2.09070 A16 2.09101 0.00002 -0.00050 -0.00004 -0.00071 2.09029 A17 2.09437 0.00000 0.00027 0.00015 0.00050 2.09487 A18 2.09781 -0.00002 0.00023 -0.00011 0.00021 2.09802 A19 1.98434 0.00002 -0.00106 0.00015 -0.00061 1.98373 A20 1.82587 0.00003 -0.00453 -0.00284 -0.00880 1.81707 A21 1.99001 -0.00004 0.00039 0.00189 0.00272 1.99273 A22 1.87196 -0.00011 0.00144 -0.00222 -0.00046 1.87150 A23 1.91058 -0.00002 -0.00094 0.00019 -0.00095 1.90963 A24 1.87202 0.00012 0.00511 0.00258 0.00821 1.88024 A25 1.98434 0.00002 -0.00106 0.00015 -0.00061 1.98373 A26 1.82587 0.00003 -0.00452 -0.00285 -0.00880 1.81707 A27 1.99001 -0.00004 0.00039 0.00189 0.00272 1.99273 A28 1.87196 -0.00011 0.00144 -0.00222 -0.00046 1.87150 A29 1.91058 -0.00002 -0.00094 0.00019 -0.00096 1.90962 A30 1.87202 0.00012 0.00511 0.00258 0.00822 1.88024 A31 1.65479 -0.00006 -0.00708 -0.00418 -0.01307 1.64173 A32 1.92783 0.00010 0.00295 0.00253 0.00602 1.93385 A33 1.89635 -0.00004 -0.00028 -0.00078 -0.00072 1.89563 A34 1.92783 0.00009 0.00296 0.00252 0.00601 1.93384 A35 1.89635 -0.00004 -0.00026 -0.00080 -0.00072 1.89563 A36 2.10675 -0.00006 0.00004 -0.00024 -0.00051 2.10624 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14135 0.00001 0.00627 0.00062 0.00689 -3.13446 D3 3.14135 -0.00001 -0.00627 -0.00062 -0.00690 3.13445 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00731 -0.00001 -0.00259 0.00002 -0.00259 -0.00990 D6 3.13294 -0.00002 -0.00057 -0.00147 -0.00207 3.13087 D7 3.13455 0.00000 0.00424 0.00070 0.00501 3.13956 D8 -0.00839 -0.00001 0.00626 -0.00079 0.00553 -0.00286 D9 1.78637 -0.00011 -0.04060 -0.02489 -0.06560 1.72077 D10 -0.25029 -0.00001 -0.03897 -0.02052 -0.05931 -0.30960 D11 -2.28996 -0.00015 -0.04250 -0.02283 -0.06509 -2.35504 D12 -1.35548 -0.00012 -0.04717 -0.02553 -0.07287 -1.42835 D13 2.89104 -0.00002 -0.04554 -0.02117 -0.06658 2.82446 D14 0.85138 -0.00017 -0.04907 -0.02348 -0.07236 0.77902 D15 0.00731 0.00001 0.00259 -0.00002 0.00259 0.00990 D16 -3.13294 0.00002 0.00058 0.00147 0.00207 -3.13086 D17 -3.13455 0.00000 -0.00424 -0.00070 -0.00500 -3.13955 D18 0.00839 0.00001 -0.00625 0.00079 -0.00552 0.00287 D19 -1.78637 0.00011 0.04060 0.02489 0.06561 -1.72076 D20 0.25029 0.00001 0.03898 0.02052 0.05931 0.30961 D21 2.28996 0.00015 0.04252 0.02283 0.06510 2.35506 D22 1.35548 0.00012 0.04717 0.02554 0.07288 1.42836 D23 -2.89104 0.00002 0.04555 0.02116 0.06658 -2.82446 D24 -0.85138 0.00017 0.04908 0.02348 0.07237 -0.77901 D25 -0.00733 -0.00001 -0.00259 0.00002 -0.00260 -0.00993 D26 3.14077 -0.00001 0.00062 -0.00066 -0.00005 3.14072 D27 3.13292 -0.00002 -0.00058 -0.00147 -0.00208 3.13084 D28 -0.00217 -0.00002 0.00264 -0.00215 0.00047 -0.00170 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13507 0.00000 0.00322 -0.00068 0.00255 -3.13252 D31 3.13507 0.00000 -0.00322 0.00069 -0.00255 3.13252 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00733 0.00001 0.00259 -0.00002 0.00260 0.00993 D34 -3.13292 0.00002 0.00058 0.00147 0.00208 -3.13084 D35 -3.14077 0.00001 -0.00062 0.00066 0.00005 -3.14072 D36 0.00217 0.00002 -0.00264 0.00215 -0.00047 0.00170 D37 0.33628 0.00000 0.05256 0.02758 0.08003 0.41631 D38 2.32487 0.00011 0.05343 0.02913 0.08232 2.40719 D39 -1.61049 0.00007 0.05572 0.03027 0.08609 -1.52440 D40 -1.77653 0.00001 0.05543 0.02997 0.08548 -1.69105 D41 0.21206 0.00012 0.05630 0.03153 0.08777 0.29983 D42 2.55989 0.00008 0.05859 0.03266 0.09154 2.65143 D43 2.45568 0.00003 0.05319 0.02956 0.08260 2.53828 D44 -1.83892 0.00014 0.05406 0.03111 0.08489 -1.75403 D45 0.50891 0.00011 0.05635 0.03225 0.08866 0.59757 D46 -0.33628 0.00000 -0.05257 -0.02758 -0.08003 -0.41631 D47 -2.32487 -0.00011 -0.05343 -0.02914 -0.08233 -2.40719 D48 1.61049 -0.00007 -0.05574 -0.03025 -0.08609 1.52440 D49 1.77653 -0.00001 -0.05544 -0.02997 -0.08549 1.69104 D50 -0.21206 -0.00012 -0.05630 -0.03154 -0.08778 -0.29984 D51 -2.55989 -0.00008 -0.05861 -0.03265 -0.09154 -2.65143 D52 -2.45568 -0.00003 -0.05319 -0.02956 -0.08261 -2.53829 D53 1.83892 -0.00014 -0.05406 -0.03113 -0.08490 1.75402 D54 -0.50891 -0.00011 -0.05636 -0.03224 -0.08867 -0.59757 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.245538 0.001800 NO RMS Displacement 0.053997 0.001200 NO Predicted change in Energy=-8.999195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727166 -0.703245 -0.126484 2 6 0 0.727169 0.703225 -0.126642 3 6 0 1.923917 1.401348 0.046168 4 6 0 3.118477 0.698940 0.206703 5 6 0 3.118475 -0.698899 0.206858 6 6 0 1.923911 -1.401336 0.046481 7 6 0 -0.623978 -1.345745 -0.311761 8 6 0 -0.623971 1.345688 -0.312071 9 1 0 1.923019 2.488201 0.056116 10 1 0 4.049984 1.241770 0.340379 11 1 0 4.049979 -1.241703 0.340654 12 1 0 1.923009 -2.488187 0.056671 13 1 0 -0.819832 -1.668818 -1.339944 14 1 0 -0.819820 1.668518 -1.340332 15 16 0 -1.816926 0.000022 0.072949 16 8 0 -2.928446 -0.000078 -0.883730 17 8 0 -2.072617 0.000193 1.517171 18 1 0 -0.823908 -2.174304 0.374070 19 1 0 -0.823899 2.174413 0.373562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406470 0.000000 3 C 2.427207 1.396225 0.000000 4 C 2.792044 2.414434 1.395035 0.000000 5 C 2.414434 2.792045 2.421534 1.397839 0.000000 6 C 1.396226 2.427208 2.802684 2.421533 1.395034 7 C 1.507555 2.461330 3.763828 4.295988 3.833187 8 C 2.461329 1.507555 2.573551 3.833188 4.295989 9 H 3.413025 2.156293 1.086899 2.157140 3.407264 10 H 3.878423 3.398417 2.152252 1.086388 2.156788 11 H 3.398418 3.878425 3.404788 2.156789 1.086388 12 H 2.156294 3.413026 3.889549 3.407262 2.157139 13 H 2.190438 3.080893 4.344581 4.848575 4.340922 14 H 3.080886 2.190436 3.085751 4.340920 4.848570 15 S 2.647030 2.647027 3.994789 4.986440 4.986442 16 O 3.798863 3.798860 5.135575 6.184088 6.184091 17 O 3.321929 3.321923 4.483231 5.399354 5.399359 18 H 2.195541 3.307072 4.521432 4.881183 4.212738 19 H 3.307078 2.195543 2.873205 4.212741 4.881190 6 7 8 9 10 6 C 0.000000 7 C 2.573551 0.000000 8 C 3.763828 2.691433 0.000000 9 H 3.889549 4.617539 2.815681 0.000000 10 H 3.404787 5.382048 4.720418 2.481608 0.000000 11 H 2.152252 4.720418 5.382049 4.303151 2.483473 12 H 1.086899 2.815680 4.617540 4.976389 4.303149 13 H 3.085749 1.095398 3.190945 5.172333 5.916935 14 H 4.344573 3.190940 1.095398 3.185140 5.169323 15 S 3.994793 1.839081 1.839075 4.492050 6.002841 16 O 5.135580 2.729202 2.729191 5.532771 7.192991 17 O 4.483241 2.693528 2.693521 4.928486 6.357090 18 H 2.873204 1.094005 3.591811 5.420854 5.951934 19 H 4.521440 3.591817 1.094006 2.782947 4.962425 11 12 13 14 15 11 H 0.000000 12 H 2.481607 0.000000 13 H 5.169323 3.185134 0.000000 14 H 5.916929 5.172324 3.337336 0.000000 15 S 6.002844 4.492056 2.403225 2.403219 0.000000 16 O 7.192994 5.532780 2.727467 2.727453 1.466529 17 O 6.357097 4.928501 3.538103 3.538097 1.466682 18 H 4.962423 2.782951 1.787003 4.207907 2.409244 19 H 5.951943 5.420864 4.207915 1.787003 2.409242 16 17 18 19 16 O 0.000000 17 O 2.548875 0.000000 18 H 3.276950 2.755792 0.000000 19 H 3.276936 2.755789 4.348718 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708172 -0.703236 -0.175838 2 6 0 0.708169 0.703234 -0.175839 3 6 0 1.908637 1.401343 -0.031047 4 6 0 3.106633 0.698923 0.101368 5 6 0 3.106636 -0.698916 0.101367 6 6 0 1.908643 -1.401341 -0.031048 7 6 0 -0.646942 -1.345721 -0.329469 8 6 0 -0.646947 1.345712 -0.329478 9 1 0 1.907970 2.488196 -0.020959 10 1 0 4.041016 1.241742 0.213235 11 1 0 4.041022 -1.241731 0.213233 12 1 0 1.907982 -2.488193 -0.020960 13 1 0 -0.866840 -1.668680 -1.352815 14 1 0 -0.866843 1.668656 -1.352830 15 16 0 -1.830549 -0.000002 0.083245 16 8 0 -2.964185 0.000000 -0.847119 17 8 0 -2.052320 0.000007 1.533063 18 1 0 -0.830742 -2.174358 0.360768 19 1 0 -0.830752 2.174360 0.360745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5039035 0.6686111 0.5988915 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 710.8585410570 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000001 -0.004654 0.000000 Ang= 0.53 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245902619 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057349 0.000092899 -0.000191036 2 6 0.000057376 -0.000093253 -0.000191192 3 6 -0.000233515 0.000035223 -0.000092612 4 6 -0.000004932 -0.000246878 0.000054625 5 6 -0.000005173 0.000247110 0.000054462 6 6 -0.000233762 -0.000035198 -0.000092545 7 6 0.000567909 -0.000692232 0.000580697 8 6 0.000568969 0.000693816 0.000579795 9 1 0.000002310 -0.000026161 0.000084398 10 1 -0.000055672 0.000012613 -0.000050050 11 1 -0.000055746 -0.000012481 -0.000050043 12 1 0.000002119 0.000026169 0.000084403 13 1 -0.000120569 0.000245946 0.000051578 14 1 -0.000120386 -0.000245973 0.000052087 15 16 0.002862911 0.000000011 -0.002051195 16 8 -0.002607956 -0.000000826 -0.002164100 17 8 -0.000706953 -0.000000071 0.003823089 18 1 0.000012798 0.000135810 -0.000241118 19 1 0.000012923 -0.000136523 -0.000241243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823089 RMS 0.000858134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003888094 RMS 0.000501217 Search for a local minimum. Step number 5 out of a maximum of 114 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 4 5 DE= -8.59D-05 DEPred=-9.00D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 1.0012D+00 1.2969D+00 Trust test= 9.54D-01 RLast= 4.32D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00119 0.00997 0.01235 0.01529 0.02086 Eigenvalues --- 0.02088 0.02094 0.02109 0.02114 0.02120 Eigenvalues --- 0.03153 0.04952 0.06063 0.06242 0.06589 Eigenvalues --- 0.07276 0.07741 0.07780 0.07936 0.09540 Eigenvalues --- 0.10509 0.12467 0.15999 0.16000 0.16000 Eigenvalues --- 0.16039 0.21834 0.22000 0.22443 0.22683 Eigenvalues --- 0.23234 0.23642 0.24626 0.29552 0.30709 Eigenvalues --- 0.32049 0.32475 0.32780 0.34223 0.34898 Eigenvalues --- 0.35091 0.35163 0.35166 0.39866 0.41501 Eigenvalues --- 0.44459 0.45623 0.45699 0.47064 0.77759 Eigenvalues --- 1.05506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.80396789D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23792 -1.56107 1.32314 Iteration 1 RMS(Cart)= 0.01943138 RMS(Int)= 0.00035452 Iteration 2 RMS(Cart)= 0.00023745 RMS(Int)= 0.00030067 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65784 -0.00003 -0.00128 0.00075 -0.00055 2.65729 R2 2.63848 -0.00027 0.00059 -0.00072 -0.00007 2.63842 R3 2.84887 -0.00019 -0.00037 -0.00031 -0.00075 2.84812 R4 2.63848 -0.00027 0.00059 -0.00072 -0.00006 2.63842 R5 2.84887 -0.00019 -0.00037 -0.00031 -0.00075 2.84812 R6 2.63623 -0.00003 -0.00002 -0.00029 -0.00037 2.63586 R7 2.05394 -0.00003 -0.00011 0.00004 -0.00007 2.05387 R8 2.64153 -0.00019 -0.00010 -0.00017 -0.00040 2.64113 R9 2.05298 -0.00005 -0.00006 -0.00005 -0.00012 2.05286 R10 2.63623 -0.00003 -0.00002 -0.00028 -0.00037 2.63586 R11 2.05298 -0.00005 -0.00006 -0.00005 -0.00012 2.05286 R12 2.05394 -0.00003 -0.00011 0.00004 -0.00007 2.05387 R13 2.07000 -0.00010 -0.00085 0.00052 -0.00034 2.06966 R14 3.47536 0.00026 0.00116 0.00082 0.00209 3.47745 R15 2.06737 -0.00026 -0.00123 0.00073 -0.00050 2.06687 R16 2.07000 -0.00010 -0.00085 0.00052 -0.00034 2.06966 R17 3.47535 0.00026 0.00117 0.00082 0.00210 3.47745 R18 2.06737 -0.00026 -0.00123 0.00073 -0.00050 2.06687 R19 2.77134 0.00339 0.00489 0.00051 0.00540 2.77674 R20 2.77163 0.00389 0.00548 0.00074 0.00622 2.77785 A1 2.09439 0.00004 -0.00008 0.00010 -0.00008 2.09431 A2 2.01106 0.00009 0.00226 0.00019 0.00321 2.01427 A3 2.17771 -0.00014 -0.00219 -0.00033 -0.00314 2.17457 A4 2.09439 0.00004 -0.00008 0.00010 -0.00008 2.09431 A5 2.01106 0.00009 0.00226 0.00019 0.00321 2.01427 A6 2.17772 -0.00014 -0.00220 -0.00032 -0.00314 2.17458 A7 2.09029 -0.00007 0.00030 -0.00033 0.00012 2.09041 A8 2.09487 0.00005 -0.00013 0.00020 0.00000 2.09487 A9 2.09802 0.00002 -0.00017 0.00012 -0.00012 2.09790 A10 2.09846 0.00003 -0.00021 0.00021 -0.00005 2.09841 A11 2.09070 -0.00006 0.00014 -0.00043 -0.00027 2.09043 A12 2.09399 0.00003 0.00008 0.00021 0.00032 2.09431 A13 2.09846 0.00003 -0.00021 0.00021 -0.00004 2.09842 A14 2.09399 0.00003 0.00008 0.00021 0.00031 2.09431 A15 2.09070 -0.00006 0.00014 -0.00043 -0.00027 2.09043 A16 2.09029 -0.00007 0.00030 -0.00033 0.00012 2.09041 A17 2.09487 0.00005 -0.00013 0.00020 0.00000 2.09487 A18 2.09802 0.00002 -0.00017 0.00013 -0.00012 2.09790 A19 1.98373 0.00000 0.00084 -0.00167 -0.00110 1.98264 A20 1.81707 -0.00002 0.00215 0.00023 0.00360 1.82067 A21 1.99273 0.00011 0.00028 0.00113 0.00104 1.99377 A22 1.87150 -0.00020 -0.00146 -0.00181 -0.00353 1.86797 A23 1.90963 0.00002 0.00066 -0.00010 0.00073 1.91036 A24 1.88024 0.00008 -0.00283 0.00227 -0.00101 1.87923 A25 1.98373 0.00000 0.00085 -0.00168 -0.00110 1.98264 A26 1.81707 -0.00002 0.00214 0.00024 0.00360 1.82067 A27 1.99273 0.00011 0.00028 0.00113 0.00104 1.99377 A28 1.87150 -0.00020 -0.00146 -0.00180 -0.00353 1.86797 A29 1.90962 0.00002 0.00066 -0.00010 0.00074 1.91036 A30 1.88024 0.00008 -0.00283 0.00227 -0.00101 1.87923 A31 1.64173 -0.00005 0.00352 0.00011 0.00519 1.64692 A32 1.93385 0.00008 -0.00133 -0.00008 -0.00187 1.93198 A33 1.89563 -0.00004 0.00009 0.00022 0.00000 1.89563 A34 1.93384 0.00008 -0.00134 -0.00006 -0.00186 1.93199 A35 1.89563 -0.00004 0.00008 0.00024 0.00001 1.89564 A36 2.10624 -0.00004 -0.00016 -0.00032 -0.00020 2.10604 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13446 0.00000 -0.00423 0.00496 0.00074 -3.13371 D3 3.13445 0.00000 0.00423 -0.00496 -0.00074 3.13371 D4 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D5 -0.00990 -0.00001 0.00180 -0.00241 -0.00057 -0.01048 D6 3.13087 -0.00003 0.00004 -0.00174 -0.00167 3.12920 D7 3.13956 -0.00001 -0.00278 0.00305 0.00021 3.13976 D8 -0.00286 -0.00004 -0.00454 0.00372 -0.00089 -0.00375 D9 1.72077 -0.00016 0.02241 -0.00172 0.02078 1.74156 D10 -0.30960 0.00010 0.02238 0.00113 0.02337 -0.28623 D11 -2.35504 -0.00003 0.02431 -0.00235 0.02176 -2.33329 D12 -1.42835 -0.00015 0.02683 -0.00695 0.02003 -1.40832 D13 2.82446 0.00010 0.02680 -0.00410 0.02261 2.84707 D14 0.77902 -0.00003 0.02874 -0.00758 0.02100 0.80002 D15 0.00990 0.00001 -0.00181 0.00241 0.00057 0.01048 D16 -3.13086 0.00003 -0.00005 0.00174 0.00167 -3.12920 D17 -3.13955 0.00001 0.00278 -0.00306 -0.00021 -3.13976 D18 0.00287 0.00004 0.00454 -0.00372 0.00088 0.00375 D19 -1.72076 0.00016 -0.02241 0.00171 -0.02080 -1.74156 D20 0.30961 -0.00010 -0.02239 -0.00114 -0.02338 0.28623 D21 2.35506 0.00003 -0.02432 0.00234 -0.02177 2.33329 D22 1.42836 0.00015 -0.02683 0.00694 -0.02003 1.40832 D23 -2.82446 -0.00010 -0.02681 0.00409 -0.02261 -2.84707 D24 -0.77901 0.00003 -0.02874 0.00757 -0.02101 -0.80001 D25 -0.00993 -0.00001 0.00181 -0.00241 -0.00057 -0.01050 D26 3.14072 -0.00002 -0.00059 -0.00054 -0.00112 3.13960 D27 3.13084 -0.00003 0.00005 -0.00174 -0.00167 3.12917 D28 -0.00170 -0.00004 -0.00236 0.00013 -0.00222 -0.00391 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13252 -0.00001 -0.00241 0.00188 -0.00054 -3.13307 D31 3.13252 0.00001 0.00241 -0.00188 0.00055 3.13306 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00993 0.00001 -0.00181 0.00241 0.00058 0.01050 D34 -3.13084 0.00003 -0.00005 0.00175 0.00167 -3.12917 D35 -3.14072 0.00002 0.00059 0.00054 0.00112 -3.13960 D36 0.00170 0.00004 0.00236 -0.00013 0.00222 0.00391 D37 0.41631 -0.00017 -0.03018 -0.00158 -0.03168 0.38463 D38 2.40719 -0.00008 -0.03045 -0.00162 -0.03186 2.37533 D39 -1.52440 -0.00010 -0.03170 -0.00193 -0.03372 -1.55812 D40 -1.69105 -0.00006 -0.03157 0.00108 -0.03056 -1.72161 D41 0.29983 0.00003 -0.03184 0.00105 -0.03074 0.26909 D42 2.65143 0.00001 -0.03309 0.00073 -0.03260 2.61883 D43 2.53828 -0.00002 -0.03015 0.00097 -0.02906 2.50922 D44 -1.75403 0.00007 -0.03042 0.00094 -0.02924 -1.78327 D45 0.59757 0.00004 -0.03167 0.00062 -0.03110 0.56647 D46 -0.41631 0.00017 0.03018 0.00158 0.03168 -0.38463 D47 -2.40719 0.00008 0.03045 0.00164 0.03188 -2.37532 D48 1.52440 0.00010 0.03171 0.00191 0.03371 1.55811 D49 1.69104 0.00006 0.03157 -0.00108 0.03057 1.72161 D50 -0.29984 -0.00003 0.03184 -0.00103 0.03076 -0.26908 D51 -2.65143 -0.00001 0.03310 -0.00076 0.03260 -2.61884 D52 -2.53829 0.00002 0.03016 -0.00097 0.02907 -2.50922 D53 1.75402 -0.00007 0.03042 -0.00092 0.02926 1.78327 D54 -0.59757 -0.00004 0.03169 -0.00064 0.03110 -0.56648 Item Value Threshold Converged? Maximum Force 0.003888 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.093924 0.001800 NO RMS Displacement 0.019435 0.001200 NO Predicted change in Energy=-6.563587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727776 -0.703097 -0.120669 2 6 0 0.727781 0.703081 -0.120831 3 6 0 1.925668 1.401090 0.044097 4 6 0 3.121209 0.698833 0.196059 5 6 0 3.121203 -0.698793 0.196218 6 6 0 1.925657 -1.401076 0.044417 7 6 0 -0.622281 -1.349804 -0.295733 8 6 0 -0.622271 1.349756 -0.296043 9 1 0 1.924716 2.487890 0.055614 10 1 0 4.053498 1.241926 0.322522 11 1 0 4.053488 -1.241865 0.322805 12 1 0 1.924697 -2.487874 0.056183 13 1 0 -0.815184 -1.692090 -1.318051 14 1 0 -0.815169 1.691809 -1.318440 15 16 0 -1.822493 0.000021 0.056055 16 8 0 -2.908777 -0.000096 -0.933432 17 8 0 -2.119658 0.000177 1.495680 18 1 0 -0.824082 -2.164615 0.405431 19 1 0 -0.824068 2.164730 0.404934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406178 0.000000 3 C 2.426869 1.396191 0.000000 4 C 2.791818 2.414318 1.394839 0.000000 5 C 2.414318 2.791817 2.421148 1.397626 0.000000 6 C 1.396191 2.426869 2.802166 2.421148 1.394839 7 C 1.507160 2.463250 3.764963 4.295636 3.831385 8 C 2.463247 1.507159 2.571055 3.831385 4.295635 9 H 3.412644 2.156230 1.086862 2.156860 3.406802 10 H 3.878139 3.398133 2.151863 1.086327 2.156738 11 H 3.398133 3.878138 3.404484 2.156738 1.086327 12 H 2.156230 3.412644 3.888983 3.406803 2.156860 13 H 2.189191 3.090457 4.351492 4.848116 4.332989 14 H 3.090454 2.189189 3.074607 4.332987 4.848113 15 S 2.651316 2.651316 4.001480 4.994810 4.994809 16 O 3.792006 3.792009 5.127450 6.174543 6.174540 17 O 3.348888 3.348894 4.520432 5.444614 5.444611 18 H 2.195696 3.302865 4.517294 4.879395 4.213987 19 H 3.302863 2.195696 2.876524 4.213987 4.879394 6 7 8 9 10 6 C 0.000000 7 C 2.571054 0.000000 8 C 3.764961 2.699560 0.000000 9 H 3.888983 4.619366 2.811789 0.000000 10 H 3.404484 5.381656 4.717740 2.481003 0.000000 11 H 2.151863 4.717739 5.381654 4.302805 2.483791 12 H 1.086862 2.811787 4.619363 4.975764 4.302806 13 H 3.074609 1.095219 3.214739 5.183266 5.916418 14 H 4.351488 3.214739 1.095219 3.166819 5.157429 15 S 4.001479 1.840188 1.840187 4.497896 6.011705 16 O 5.127444 2.730647 2.730654 5.525481 7.182848 17 O 4.520425 2.696988 2.696999 4.961801 6.405161 18 H 2.876523 1.093742 3.589373 5.415171 5.949974 19 H 4.517292 3.589373 1.093742 2.789672 4.964776 11 12 13 14 15 11 H 0.000000 12 H 2.481003 0.000000 13 H 5.157430 3.166819 0.000000 14 H 5.916414 5.183262 3.383900 0.000000 15 S 6.011704 4.497894 2.401266 2.401267 0.000000 16 O 7.182845 5.525472 2.719174 2.719185 1.469387 17 O 6.405157 4.961789 3.533058 3.533070 1.469975 18 H 4.964775 2.789670 1.787107 4.224195 2.409261 19 H 5.949973 5.415169 4.224195 1.787107 2.409260 16 17 18 19 16 O 0.000000 17 O 2.554074 0.000000 18 H 3.289932 2.748360 0.000000 19 H 3.289941 2.748376 4.329345 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711198 -0.703088 -0.163677 2 6 0 0.711200 0.703090 -0.163675 3 6 0 1.912831 1.401082 -0.028616 4 6 0 3.111792 0.698810 0.093378 5 6 0 3.111789 -0.698816 0.093376 6 6 0 1.912826 -1.401084 -0.028620 7 6 0 -0.642808 -1.349778 -0.305066 8 6 0 -0.642804 1.349783 -0.305063 9 1 0 1.912168 2.487881 -0.016953 10 1 0 4.046947 1.241891 0.196596 11 1 0 4.046943 -1.241900 0.196591 12 1 0 1.912159 -2.487883 -0.016960 13 1 0 -0.861167 -1.691946 -1.322290 14 1 0 -0.861159 1.691954 -1.322287 15 16 0 -1.833865 0.000004 0.076726 16 8 0 -2.944507 -0.000001 -0.885342 17 8 0 -2.095006 -0.000008 1.523318 18 1 0 -0.827047 -2.164671 0.400823 19 1 0 -0.827041 2.164675 0.400827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5010195 0.6664030 0.5968495 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 710.1848292528 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 0.001716 0.000001 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245918152 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045516 0.000002607 0.000209849 2 6 -0.000045485 -0.000003362 0.000210300 3 6 -0.000069909 0.000014967 -0.000044996 4 6 0.000067532 -0.000037591 0.000014966 5 6 0.000067499 0.000037409 0.000015056 6 6 -0.000069440 -0.000014837 -0.000044959 7 6 0.000104083 0.000000261 -0.000231314 8 6 0.000103498 0.000001104 -0.000231174 9 1 0.000001635 -0.000002363 0.000009633 10 1 -0.000004420 0.000005649 -0.000005317 11 1 -0.000004368 -0.000005672 -0.000005300 12 1 0.000001674 0.000002411 0.000009639 13 1 -0.000046080 0.000019776 0.000009617 14 1 -0.000046490 -0.000019816 0.000009806 15 16 0.000273841 -0.000003118 0.000052087 16 8 -0.000227821 0.000001039 -0.000171733 17 8 -0.000075568 0.000001322 0.000395391 18 1 0.000007616 0.000074619 -0.000100755 19 1 0.000007718 -0.000074406 -0.000100794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395391 RMS 0.000103092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402898 RMS 0.000061248 Search for a local minimum. Step number 6 out of a maximum of 114 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 3 4 5 6 DE= -1.55D-05 DEPred=-6.56D-06 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.6838D+00 4.5875D-01 Trust test= 2.37D+00 RLast= 1.53D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00993 0.01291 0.01530 0.02083 Eigenvalues --- 0.02086 0.02090 0.02109 0.02114 0.02114 Eigenvalues --- 0.03149 0.04781 0.05994 0.06237 0.06762 Eigenvalues --- 0.07312 0.07666 0.07767 0.07994 0.09513 Eigenvalues --- 0.10488 0.12524 0.15996 0.15999 0.16000 Eigenvalues --- 0.16029 0.21896 0.22000 0.22094 0.22635 Eigenvalues --- 0.23261 0.23731 0.24629 0.29591 0.30611 Eigenvalues --- 0.32049 0.32420 0.32780 0.34475 0.34898 Eigenvalues --- 0.35163 0.35163 0.35181 0.39938 0.41500 Eigenvalues --- 0.44469 0.45495 0.45623 0.47071 0.60052 Eigenvalues --- 0.77882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.69105039D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82996 0.62524 -1.12581 0.67061 Iteration 1 RMS(Cart)= 0.01138115 RMS(Int)= 0.00012599 Iteration 2 RMS(Cart)= 0.00008143 RMS(Int)= 0.00010826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65729 -0.00006 0.00009 0.00013 0.00021 2.65750 R2 2.63842 -0.00001 -0.00005 -0.00033 -0.00036 2.63806 R3 2.84812 -0.00005 0.00025 -0.00041 -0.00018 2.84794 R4 2.63842 -0.00001 -0.00006 -0.00032 -0.00036 2.63806 R5 2.84812 -0.00005 0.00025 -0.00041 -0.00018 2.84794 R6 2.63586 0.00007 0.00046 -0.00012 0.00032 2.63618 R7 2.05387 0.00000 -0.00004 0.00002 -0.00002 2.05385 R8 2.64113 -0.00001 -0.00010 0.00001 -0.00014 2.64099 R9 2.05286 0.00000 0.00006 -0.00007 -0.00001 2.05285 R10 2.63586 0.00007 0.00046 -0.00012 0.00032 2.63618 R11 2.05286 0.00000 0.00006 -0.00007 -0.00001 2.05285 R12 2.05387 0.00000 -0.00004 0.00002 -0.00002 2.05385 R13 2.06966 -0.00001 0.00015 -0.00002 0.00012 2.06979 R14 3.47745 0.00001 -0.00028 0.00026 0.00002 3.47747 R15 2.06687 -0.00012 -0.00014 -0.00026 -0.00040 2.06647 R16 2.06966 -0.00001 0.00015 -0.00002 0.00012 2.06979 R17 3.47745 0.00001 -0.00028 0.00026 0.00002 3.47747 R18 2.06687 -0.00012 -0.00014 -0.00026 -0.00040 2.06647 R19 2.77674 0.00028 0.00052 -0.00004 0.00048 2.77722 R20 2.77785 0.00040 0.00067 0.00004 0.00071 2.77856 A1 2.09431 0.00001 0.00009 0.00010 0.00016 2.09447 A2 2.01427 -0.00001 -0.00174 -0.00002 -0.00148 2.01279 A3 2.17457 0.00000 0.00163 -0.00009 0.00132 2.17589 A4 2.09431 0.00001 0.00009 0.00011 0.00016 2.09447 A5 2.01427 -0.00001 -0.00173 -0.00002 -0.00148 2.01279 A6 2.17458 0.00000 0.00163 -0.00009 0.00132 2.17589 A7 2.09041 0.00001 -0.00011 -0.00020 -0.00025 2.09016 A8 2.09487 0.00000 0.00010 0.00011 0.00018 2.09505 A9 2.09790 -0.00001 0.00000 0.00009 0.00006 2.09797 A10 2.09841 -0.00002 0.00002 0.00009 0.00009 2.09850 A11 2.09043 0.00000 0.00012 -0.00024 -0.00011 2.09032 A12 2.09431 0.00002 -0.00014 0.00015 0.00002 2.09433 A13 2.09842 -0.00002 0.00002 0.00009 0.00009 2.09850 A14 2.09431 0.00002 -0.00014 0.00015 0.00002 2.09433 A15 2.09043 0.00000 0.00012 -0.00024 -0.00011 2.09032 A16 2.09041 0.00001 -0.00011 -0.00020 -0.00025 2.09016 A17 2.09487 0.00000 0.00010 0.00011 0.00018 2.09505 A18 2.09790 -0.00001 0.00000 0.00009 0.00006 2.09797 A19 1.98264 0.00007 0.00041 0.00015 0.00045 1.98309 A20 1.82067 0.00002 -0.00247 -0.00007 -0.00211 1.81856 A21 1.99377 -0.00004 0.00088 0.00009 0.00084 1.99460 A22 1.86797 -0.00001 -0.00029 -0.00042 -0.00081 1.86716 A23 1.91036 -0.00001 -0.00011 0.00007 0.00003 1.91039 A24 1.87923 -0.00004 0.00149 0.00014 0.00146 1.88069 A25 1.98264 0.00007 0.00041 0.00015 0.00045 1.98309 A26 1.82067 0.00001 -0.00247 -0.00007 -0.00211 1.81856 A27 1.99377 -0.00004 0.00088 0.00009 0.00083 1.99460 A28 1.86797 -0.00001 -0.00029 -0.00042 -0.00081 1.86716 A29 1.91036 -0.00001 -0.00011 0.00007 0.00003 1.91039 A30 1.87923 -0.00004 0.00149 0.00014 0.00146 1.88069 A31 1.64692 -0.00007 -0.00347 -0.00029 -0.00320 1.64372 A32 1.93198 -0.00001 0.00166 -0.00059 0.00091 1.93289 A33 1.89563 0.00006 -0.00020 0.00069 0.00039 1.89602 A34 1.93199 -0.00002 0.00165 -0.00059 0.00090 1.93289 A35 1.89564 0.00006 -0.00021 0.00069 0.00038 1.89602 A36 2.10604 -0.00002 -0.00022 0.00003 -0.00009 2.10595 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13371 -0.00004 0.00004 -0.00015 -0.00012 -3.13383 D3 3.13371 0.00004 -0.00004 0.00015 0.00012 3.13383 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01048 0.00001 0.00015 -0.00031 -0.00015 -0.01063 D6 3.12920 0.00001 -0.00039 0.00007 -0.00030 3.12890 D7 3.13976 -0.00003 0.00023 -0.00047 -0.00026 3.13950 D8 -0.00375 -0.00004 -0.00030 -0.00009 -0.00042 -0.00416 D9 1.74156 -0.00006 -0.01413 -0.00111 -0.01520 1.72636 D10 -0.28623 -0.00009 -0.01247 -0.00063 -0.01317 -0.29940 D11 -2.33329 -0.00004 -0.01316 -0.00079 -0.01403 -2.34731 D12 -1.40832 -0.00001 -0.01419 -0.00095 -0.01509 -1.42341 D13 2.84707 -0.00005 -0.01254 -0.00047 -0.01305 2.83402 D14 0.80002 0.00001 -0.01322 -0.00064 -0.01391 0.78610 D15 0.01048 -0.00001 -0.00015 0.00031 0.00015 0.01063 D16 -3.12920 -0.00001 0.00039 -0.00008 0.00030 -3.12890 D17 -3.13976 0.00003 -0.00023 0.00047 0.00027 -3.13950 D18 0.00375 0.00004 0.00030 0.00009 0.00042 0.00416 D19 -1.74156 0.00006 0.01413 0.00111 0.01520 -1.72636 D20 0.28623 0.00009 0.01248 0.00063 0.01317 0.29940 D21 2.33329 0.00004 0.01316 0.00079 0.01403 2.34731 D22 1.40832 0.00001 0.01419 0.00095 0.01509 1.42341 D23 -2.84707 0.00005 0.01254 0.00047 0.01305 -2.83401 D24 -0.80001 -0.00001 0.01322 0.00063 0.01391 -0.78610 D25 -0.01050 0.00001 0.00015 -0.00031 -0.00015 -0.01065 D26 3.13960 0.00000 -0.00013 -0.00006 -0.00018 3.13942 D27 3.12917 0.00001 -0.00039 0.00008 -0.00030 3.12887 D28 -0.00391 0.00000 -0.00066 0.00032 -0.00033 -0.00424 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13307 -0.00001 -0.00027 0.00025 -0.00003 -3.13309 D31 3.13306 0.00001 0.00027 -0.00025 0.00003 3.13309 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01050 -0.00001 -0.00015 0.00031 0.00015 0.01065 D34 -3.12917 -0.00001 0.00039 -0.00007 0.00030 -3.12887 D35 -3.13960 0.00000 0.00013 0.00006 0.00018 -3.13942 D36 0.00391 0.00000 0.00066 -0.00032 0.00033 0.00424 D37 0.38463 0.00011 0.01687 0.00081 0.01771 0.40234 D38 2.37533 0.00006 0.01753 -0.00012 0.01749 2.39281 D39 -1.55812 0.00007 0.01847 0.00003 0.01847 -1.53965 D40 -1.72161 0.00003 0.01780 0.00087 0.01864 -1.70297 D41 0.26909 -0.00002 0.01846 -0.00005 0.01842 0.28751 D42 2.61883 -0.00001 0.01941 0.00009 0.01941 2.63823 D43 2.50922 0.00006 0.01730 0.00094 0.01828 2.52750 D44 -1.78327 0.00000 0.01796 0.00002 0.01806 -1.76521 D45 0.56647 0.00001 0.01890 0.00016 0.01904 0.58551 D46 -0.38463 -0.00011 -0.01687 -0.00081 -0.01771 -0.40234 D47 -2.37532 -0.00006 -0.01754 0.00012 -0.01750 -2.39282 D48 1.55811 -0.00007 -0.01847 -0.00003 -0.01846 1.53965 D49 1.72161 -0.00003 -0.01780 -0.00087 -0.01864 1.70297 D50 -0.26908 0.00002 -0.01847 0.00005 -0.01843 -0.28751 D51 -2.61884 0.00001 -0.01940 -0.00009 -0.01939 -2.63823 D52 -2.50922 -0.00006 -0.01730 -0.00094 -0.01828 -2.52750 D53 1.78327 -0.00001 -0.01797 -0.00001 -0.01807 1.76521 D54 -0.56648 -0.00001 -0.01890 -0.00016 -0.01903 -0.58551 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.050718 0.001800 NO RMS Displacement 0.011394 0.001200 NO Predicted change in Energy=-1.236179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727728 -0.703154 -0.123901 2 6 0 0.727733 0.703136 -0.124061 3 6 0 1.924692 1.401244 0.045509 4 6 0 3.119736 0.698797 0.201969 5 6 0 3.119732 -0.698757 0.202128 6 6 0 1.924683 -1.401231 0.045828 7 6 0 -0.622471 -1.347810 -0.304513 8 6 0 -0.622462 1.347759 -0.304821 9 1 0 1.923684 2.488031 0.057306 10 1 0 4.051530 1.241910 0.331903 11 1 0 4.051522 -1.241845 0.332186 12 1 0 1.923668 -2.488016 0.057874 13 1 0 -0.818267 -1.676197 -1.330901 14 1 0 -0.818256 1.675911 -1.331285 15 16 0 -1.819284 0.000020 0.066053 16 8 0 -2.921013 -0.000087 -0.906594 17 8 0 -2.094228 0.000186 1.510467 18 1 0 -0.823515 -2.171501 0.386082 19 1 0 -0.823502 2.171610 0.385585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406290 0.000000 3 C 2.426915 1.396002 0.000000 4 C 2.791659 2.414124 1.395006 0.000000 5 C 2.414124 2.791659 2.421291 1.397554 0.000000 6 C 1.396002 2.426914 2.802476 2.421292 1.395006 7 C 1.507063 2.462111 3.764021 4.295258 3.831715 8 C 2.462111 1.507063 2.571690 3.831715 4.295258 9 H 3.412742 2.156164 1.086852 2.157041 3.406922 10 H 3.877975 3.397913 2.151941 1.086321 2.156682 11 H 3.397913 3.877975 3.404631 2.156682 1.086321 12 H 2.156164 3.412742 3.889280 3.406923 2.157041 13 H 2.189467 3.083473 4.346145 4.847490 4.337442 14 H 3.083471 2.189466 3.081358 4.337442 4.847489 15 S 2.649115 2.649115 3.997651 4.990059 4.990059 16 O 3.797397 3.797397 5.133331 6.181262 6.181262 17 O 3.336057 3.336058 4.501198 5.420853 5.420853 18 H 2.196015 3.306079 4.520304 4.880753 4.213314 19 H 3.306079 2.196015 2.874315 4.213314 4.880753 6 7 8 9 10 6 C 0.000000 7 C 2.571690 0.000000 8 C 3.764021 2.695569 0.000000 9 H 3.889280 4.618170 2.813222 0.000000 10 H 3.404631 5.381261 4.718350 2.481119 0.000000 11 H 2.151941 4.718350 5.381260 4.302933 2.483755 12 H 1.086852 2.813221 4.618170 4.976047 4.302933 13 H 3.081358 1.095284 3.199295 5.175540 5.915674 14 H 4.346144 3.199294 1.095284 3.178987 5.164240 15 S 3.997650 1.840198 1.840198 4.494450 6.006615 16 O 5.133331 2.731695 2.731694 5.530906 7.189770 17 O 4.501198 2.697649 2.697650 4.944154 6.379752 18 H 2.874315 1.093530 3.592069 5.419081 5.951503 19 H 4.520304 3.592070 1.093530 2.784765 4.963181 11 12 13 14 15 11 H 0.000000 12 H 2.481120 0.000000 13 H 5.164240 3.178986 0.000000 14 H 5.915673 5.175538 3.352108 0.000000 15 S 6.006615 4.494450 2.400671 2.400671 0.000000 16 O 7.189770 5.530906 2.722301 2.722300 1.469642 17 O 6.379752 4.944154 3.537189 3.537189 1.470348 18 H 4.963180 2.784765 1.787005 4.213307 2.410287 19 H 5.951503 5.419081 4.213309 1.787005 2.410287 16 17 18 19 16 O 0.000000 17 O 2.554555 0.000000 18 H 3.284136 2.755934 0.000000 19 H 3.284135 2.755936 4.343111 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709831 -0.703145 -0.170677 2 6 0 0.709831 0.703145 -0.170677 3 6 0 1.910516 1.401238 -0.029809 4 6 0 3.108972 0.698777 0.097839 5 6 0 3.108971 -0.698777 0.097839 6 6 0 1.910516 -1.401238 -0.029809 7 6 0 -0.644315 -1.347785 -0.318899 8 6 0 -0.644314 1.347784 -0.318899 9 1 0 1.909790 2.488023 -0.017866 10 1 0 4.043616 1.241877 0.205431 11 1 0 4.043616 -1.241878 0.205430 12 1 0 1.909790 -2.488023 -0.017867 13 1 0 -0.864693 -1.676055 -1.340329 14 1 0 -0.864692 1.676054 -1.340329 15 16 0 -1.831888 0.000000 0.080444 16 8 0 -2.956648 0.000000 -0.865476 17 8 0 -2.072079 -0.000001 1.531041 18 1 0 -0.828723 -2.171555 0.376229 19 1 0 -0.828723 2.171556 0.376228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007291 0.6673799 0.5978822 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 710.3622169666 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000945 0.000000 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245930414 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020383 -0.000019137 0.000057682 2 6 -0.000020444 0.000019096 0.000057717 3 6 -0.000014713 0.000004521 -0.000006549 4 6 0.000027535 -0.000008497 0.000000153 5 6 0.000027534 0.000008444 0.000000151 6 6 -0.000014609 -0.000004513 -0.000006530 7 6 0.000042022 0.000026400 -0.000097214 8 6 0.000042038 -0.000026267 -0.000097302 9 1 0.000000881 -0.000000895 0.000004541 10 1 0.000000546 0.000002020 0.000002262 11 1 0.000000551 -0.000002041 0.000002267 12 1 0.000000910 0.000000900 0.000004545 13 1 -0.000019295 0.000010354 0.000016518 14 1 -0.000019316 -0.000010336 0.000016546 15 16 -0.000054578 -0.000000094 0.000116409 16 8 0.000010171 0.000000022 0.000044234 17 8 0.000011980 0.000000041 -0.000090382 18 1 -0.000000404 -0.000007193 -0.000012538 19 1 -0.000000425 0.000007176 -0.000012509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116409 RMS 0.000033289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090687 RMS 0.000015401 Search for a local minimum. Step number 7 out of a maximum of 114 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 3 4 5 6 7 DE= -1.23D-05 DEPred=-1.24D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 1.6838D+00 2.7689D-01 Trust test= 9.92D-01 RLast= 9.23D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00996 0.01300 0.01529 0.02080 Eigenvalues --- 0.02086 0.02089 0.02109 0.02114 0.02116 Eigenvalues --- 0.03152 0.04807 0.06000 0.06243 0.06767 Eigenvalues --- 0.07287 0.07626 0.07749 0.07958 0.09523 Eigenvalues --- 0.10506 0.12489 0.15995 0.15999 0.16000 Eigenvalues --- 0.16029 0.21862 0.22000 0.22049 0.22633 Eigenvalues --- 0.23247 0.23682 0.24627 0.29570 0.30603 Eigenvalues --- 0.32049 0.32514 0.32780 0.34515 0.34898 Eigenvalues --- 0.35163 0.35163 0.35202 0.39947 0.41501 Eigenvalues --- 0.44477 0.45538 0.45623 0.47072 0.63443 Eigenvalues --- 0.77862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.53305484D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27256 -0.28961 0.06420 -0.04247 -0.00468 Iteration 1 RMS(Cart)= 0.00612950 RMS(Int)= 0.00002535 Iteration 2 RMS(Cart)= 0.00002356 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65750 -0.00001 0.00016 0.00001 0.00018 2.65768 R2 2.63806 0.00001 -0.00015 0.00001 -0.00014 2.63792 R3 2.84794 -0.00001 0.00001 -0.00004 -0.00003 2.84791 R4 2.63806 0.00001 -0.00015 0.00001 -0.00014 2.63792 R5 2.84794 -0.00001 0.00001 -0.00004 -0.00003 2.84791 R6 2.63618 0.00003 0.00015 0.00002 0.00017 2.63635 R7 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R8 2.64099 0.00000 -0.00005 -0.00001 -0.00005 2.64095 R9 2.05285 0.00000 0.00001 -0.00001 0.00000 2.05285 R10 2.63618 0.00003 0.00015 0.00002 0.00017 2.63635 R11 2.05285 0.00000 0.00001 -0.00001 0.00000 2.05285 R12 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R13 2.06979 -0.00002 0.00012 -0.00011 0.00001 2.06980 R14 3.47747 0.00001 -0.00011 0.00010 -0.00001 3.47746 R15 2.06647 0.00000 -0.00004 0.00000 -0.00003 2.06644 R16 2.06979 -0.00002 0.00012 -0.00011 0.00001 2.06980 R17 3.47747 0.00001 -0.00011 0.00010 -0.00001 3.47746 R18 2.06647 0.00000 -0.00004 0.00000 -0.00003 2.06644 R19 2.77722 -0.00004 -0.00013 0.00002 -0.00011 2.77711 R20 2.77856 -0.00009 -0.00008 -0.00010 -0.00018 2.77838 A1 2.09447 0.00000 0.00006 -0.00001 0.00006 2.09453 A2 2.01279 -0.00001 -0.00080 0.00000 -0.00084 2.01196 A3 2.17589 0.00001 0.00074 0.00000 0.00078 2.17667 A4 2.09447 0.00000 0.00006 -0.00001 0.00006 2.09453 A5 2.01279 -0.00001 -0.00080 0.00000 -0.00084 2.01195 A6 2.17589 0.00001 0.00074 0.00000 0.00078 2.17667 A7 2.09016 0.00001 -0.00011 0.00001 -0.00010 2.09006 A8 2.09505 0.00000 0.00007 0.00000 0.00008 2.09513 A9 2.09797 -0.00001 0.00003 -0.00002 0.00002 2.09799 A10 2.09850 -0.00001 0.00004 -0.00001 0.00004 2.09854 A11 2.09032 0.00000 -0.00003 -0.00001 -0.00004 2.09028 A12 2.09433 0.00000 -0.00002 0.00001 0.00000 2.09433 A13 2.09850 -0.00001 0.00004 -0.00001 0.00004 2.09854 A14 2.09433 0.00000 -0.00002 0.00002 0.00000 2.09433 A15 2.09032 0.00000 -0.00003 -0.00001 -0.00004 2.09028 A16 2.09016 0.00001 -0.00011 0.00001 -0.00010 2.09006 A17 2.09505 0.00000 0.00008 0.00000 0.00008 2.09513 A18 2.09797 -0.00001 0.00003 -0.00002 0.00002 2.09799 A19 1.98309 0.00002 0.00011 0.00014 0.00026 1.98335 A20 1.81856 0.00001 -0.00107 0.00002 -0.00111 1.81745 A21 1.99460 -0.00002 0.00034 0.00002 0.00038 1.99499 A22 1.86716 -0.00001 -0.00018 -0.00022 -0.00038 1.86678 A23 1.91039 0.00000 -0.00005 -0.00001 -0.00007 1.91032 A24 1.88069 -0.00001 0.00082 0.00002 0.00087 1.88156 A25 1.98309 0.00002 0.00011 0.00014 0.00026 1.98335 A26 1.81856 0.00001 -0.00107 0.00002 -0.00111 1.81745 A27 1.99460 -0.00002 0.00034 0.00002 0.00038 1.99499 A28 1.86716 -0.00001 -0.00018 -0.00022 -0.00038 1.86678 A29 1.91039 0.00000 -0.00005 -0.00001 -0.00007 1.91032 A30 1.88069 -0.00001 0.00082 0.00002 0.00087 1.88156 A31 1.64372 -0.00003 -0.00160 -0.00006 -0.00175 1.64197 A32 1.93289 0.00000 0.00057 0.00006 0.00066 1.93354 A33 1.89602 0.00002 0.00007 0.00004 0.00013 1.89614 A34 1.93289 0.00000 0.00057 0.00006 0.00066 1.93354 A35 1.89602 0.00002 0.00007 0.00005 0.00013 1.89615 A36 2.10595 -0.00002 -0.00004 -0.00013 -0.00019 2.10576 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13383 -0.00001 0.00030 -0.00001 0.00029 -3.13354 D3 3.13383 0.00001 -0.00030 0.00001 -0.00029 3.13354 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01063 0.00000 -0.00016 -0.00005 -0.00021 -0.01084 D6 3.12890 0.00000 -0.00015 -0.00016 -0.00032 3.12858 D7 3.13950 -0.00001 0.00017 -0.00006 0.00012 3.13962 D8 -0.00416 -0.00001 0.00018 -0.00017 0.00001 -0.00415 D9 1.72636 -0.00002 -0.00772 -0.00020 -0.00793 1.71843 D10 -0.29940 -0.00003 -0.00691 -0.00002 -0.00692 -0.30632 D11 -2.34731 -0.00002 -0.00740 -0.00007 -0.00746 -2.35478 D12 -1.42341 -0.00001 -0.00805 -0.00019 -0.00824 -1.43165 D13 2.83402 -0.00002 -0.00723 0.00000 -0.00723 2.82678 D14 0.78610 0.00000 -0.00772 -0.00006 -0.00777 0.77833 D15 0.01063 0.00000 0.00016 0.00005 0.00021 0.01084 D16 -3.12890 0.00000 0.00015 0.00016 0.00032 -3.12858 D17 -3.13950 0.00001 -0.00017 0.00006 -0.00012 -3.13962 D18 0.00416 0.00001 -0.00018 0.00017 -0.00001 0.00415 D19 -1.72636 0.00002 0.00773 0.00020 0.00793 -1.71843 D20 0.29940 0.00003 0.00691 0.00002 0.00692 0.30632 D21 2.34731 0.00002 0.00740 0.00007 0.00746 2.35478 D22 1.42341 0.00001 0.00805 0.00018 0.00824 1.43165 D23 -2.83401 0.00002 0.00723 0.00000 0.00723 -2.82678 D24 -0.78610 0.00000 0.00772 0.00006 0.00777 -0.77833 D25 -0.01065 0.00000 -0.00016 -0.00005 -0.00021 -0.01086 D26 3.13942 0.00000 -0.00003 0.00006 0.00003 3.13945 D27 3.12887 0.00000 -0.00015 -0.00016 -0.00032 3.12855 D28 -0.00424 0.00000 -0.00002 -0.00006 -0.00008 -0.00432 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13309 0.00000 0.00013 0.00010 0.00024 -3.13285 D31 3.13309 0.00000 -0.00013 -0.00010 -0.00024 3.13285 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01065 0.00000 0.00016 0.00005 0.00021 0.01086 D34 -3.12887 0.00000 0.00015 0.00016 0.00032 -3.12855 D35 -3.13942 0.00000 0.00003 -0.00006 -0.00003 -3.13945 D36 0.00424 0.00000 0.00002 0.00006 0.00008 0.00432 D37 0.40234 0.00003 0.00931 0.00001 0.00931 0.41165 D38 2.39281 0.00003 0.00937 0.00006 0.00942 2.40223 D39 -1.53965 0.00002 0.00985 -0.00003 0.00983 -1.52982 D40 -1.70297 0.00000 0.00982 -0.00006 0.00976 -1.69321 D41 0.28751 0.00000 0.00987 -0.00001 0.00986 0.29737 D42 2.63823 -0.00001 0.01035 -0.00009 0.01027 2.64851 D43 2.52750 0.00001 0.00955 0.00006 0.00960 2.53709 D44 -1.76521 0.00001 0.00960 0.00011 0.00970 -1.75551 D45 0.58551 0.00000 0.01009 0.00002 0.01011 0.59562 D46 -0.40234 -0.00003 -0.00931 -0.00001 -0.00931 -0.41165 D47 -2.39282 -0.00003 -0.00937 -0.00006 -0.00941 -2.40223 D48 1.53965 -0.00002 -0.00985 0.00002 -0.00983 1.52982 D49 1.70297 0.00000 -0.00982 0.00006 -0.00976 1.69321 D50 -0.28751 0.00000 -0.00987 0.00001 -0.00986 -0.29737 D51 -2.63823 0.00001 -0.01035 0.00009 -0.01028 -2.64851 D52 -2.52750 -0.00001 -0.00955 -0.00006 -0.00960 -2.53709 D53 1.76521 -0.00001 -0.00960 -0.00011 -0.00970 1.75551 D54 -0.58551 0.00000 -0.01008 -0.00003 -0.01011 -0.59563 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.027999 0.001800 NO RMS Displacement 0.006133 0.001200 NO Predicted change in Energy=-1.477079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727718 -0.703201 -0.125919 2 6 0 0.727722 0.703183 -0.126080 3 6 0 1.924189 1.401324 0.046186 4 6 0 3.118961 0.698785 0.205106 5 6 0 3.118956 -0.698743 0.205266 6 6 0 1.924180 -1.401311 0.046506 7 6 0 -0.622642 -1.346709 -0.309268 8 6 0 -0.622634 1.346656 -0.309576 9 1 0 1.923137 2.488104 0.058278 10 1 0 4.050459 1.241895 0.337176 11 1 0 4.050450 -1.241829 0.337459 12 1 0 1.923121 -2.488088 0.058847 13 1 0 -0.820106 -1.667803 -1.337648 14 1 0 -0.820095 1.667516 -1.338030 15 16 0 -1.817534 0.000021 0.071338 16 8 0 -2.927529 -0.000087 -0.891777 17 8 0 -2.080320 0.000185 1.517915 18 1 0 -0.823169 -2.175130 0.375768 19 1 0 -0.823155 2.175236 0.375270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406384 0.000000 3 C 2.426972 1.395926 0.000000 4 C 2.791628 2.414068 1.395097 0.000000 5 C 2.414068 2.791628 2.421375 1.397528 0.000000 6 C 1.395926 2.426972 2.802635 2.421375 1.395097 7 C 1.507047 2.461524 3.763560 4.295139 3.831992 8 C 2.461523 1.507047 2.572132 3.831992 4.295139 9 H 3.412826 2.156142 1.086847 2.157131 3.406990 10 H 3.877945 3.397851 2.152003 1.086323 2.156658 11 H 3.397851 3.877945 3.404716 2.156658 1.086323 12 H 2.156142 3.412826 3.889433 3.406990 2.157131 13 H 2.189635 3.079812 4.343466 4.847378 4.340031 14 H 3.079812 2.189635 3.085127 4.340031 4.847378 15 S 2.647968 2.647969 3.995594 4.987498 4.987498 16 O 3.800229 3.800229 5.136428 6.184789 6.184788 17 O 3.328967 3.328968 4.490576 5.407775 5.407775 18 H 2.196250 3.307839 4.521905 4.881485 4.212973 19 H 3.307839 2.196250 2.873175 4.212973 4.881485 6 7 8 9 10 6 C 0.000000 7 C 2.572131 0.000000 8 C 3.763560 2.693365 0.000000 9 H 3.889433 4.617561 2.814102 0.000000 10 H 3.404716 5.381136 4.718798 2.481192 0.000000 11 H 2.152003 4.718798 5.381136 4.302999 2.483724 12 H 1.086847 2.814102 4.617561 4.976192 4.302999 13 H 3.085127 1.095289 3.191065 5.171611 5.915554 14 H 4.343465 3.191064 1.095289 3.185650 5.168149 15 S 3.995594 1.840192 1.840192 4.492588 6.003853 16 O 5.136427 2.732253 2.732255 5.533774 7.193410 17 O 4.490574 2.697693 2.697695 4.934364 6.365724 18 H 2.873175 1.093511 3.593451 5.421139 5.952293 19 H 4.521905 3.593451 1.093511 2.782174 4.962327 11 12 13 14 15 11 H 0.000000 12 H 2.481192 0.000000 13 H 5.168149 3.185649 0.000000 14 H 5.915553 5.171610 3.335320 0.000000 15 S 6.003853 4.492587 2.400363 2.400363 0.000000 16 O 7.193410 5.533773 2.724208 2.724210 1.469585 17 O 6.365723 4.934362 3.539007 3.539009 1.470253 18 H 4.962326 2.782173 1.786948 4.207499 2.410959 19 H 5.952293 5.421139 4.207499 1.786948 2.410959 16 17 18 19 16 O 0.000000 17 O 2.554287 0.000000 18 H 3.281130 2.759878 0.000000 19 H 3.281132 2.759882 4.350366 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709085 -0.703192 -0.174650 2 6 0 0.709085 0.703192 -0.174650 3 6 0 1.909269 1.401318 -0.030462 4 6 0 3.107445 0.698764 0.100264 5 6 0 3.107444 -0.698765 0.100263 6 6 0 1.909268 -1.401318 -0.030463 7 6 0 -0.645210 -1.346682 -0.326296 8 6 0 -0.645209 1.346683 -0.326296 9 1 0 1.908501 2.488096 -0.018223 10 1 0 4.041788 1.241861 0.210474 11 1 0 4.041787 -1.241863 0.210473 12 1 0 1.908500 -2.488096 -0.018225 13 1 0 -0.866780 -1.667659 -1.349790 14 1 0 -0.866779 1.667660 -1.349790 15 16 0 -1.830830 0.000001 0.082432 16 8 0 -2.963146 0.000000 -0.854338 17 8 0 -2.059557 -0.000002 1.534785 18 1 0 -0.829586 -2.175183 0.363167 19 1 0 -0.829585 2.175183 0.363167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5008127 0.6679280 0.5984432 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 710.4761628926 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000516 0.000000 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.245931750 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008056 -0.000009284 -0.000012079 2 6 -0.000008075 0.000009116 -0.000012012 3 6 -0.000001413 -0.000000854 0.000000446 4 6 -0.000000174 -0.000004592 0.000003178 5 6 -0.000000165 0.000004593 0.000003196 6 6 -0.000001395 0.000000889 0.000000448 7 6 0.000029141 -0.000010905 0.000009019 8 6 0.000029067 0.000011134 0.000009050 9 1 0.000000355 -0.000000116 -0.000000195 10 1 -0.000000513 0.000000725 -0.000001032 11 1 -0.000000506 -0.000000722 -0.000001030 12 1 0.000000348 0.000000124 -0.000000196 13 1 -0.000005633 0.000001891 -0.000001569 14 1 -0.000005698 -0.000001898 -0.000001554 15 16 -0.000035024 -0.000000591 0.000033885 16 8 0.000010660 0.000000190 -0.000005121 17 8 -0.000004645 0.000000244 -0.000025453 18 1 0.000000853 0.000000410 0.000000499 19 1 0.000000874 -0.000000354 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035024 RMS 0.000010281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023897 RMS 0.000004381 Search for a local minimum. Step number 8 out of a maximum of 114 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 4 5 6 7 8 DE= -1.34D-06 DEPred=-1.48D-06 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 1.6838D+00 1.4768D-01 Trust test= 9.05D-01 RLast= 4.92D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00997 0.01307 0.01529 0.02081 Eigenvalues --- 0.02086 0.02089 0.02109 0.02114 0.02116 Eigenvalues --- 0.03153 0.04826 0.06004 0.06247 0.06725 Eigenvalues --- 0.07273 0.07591 0.07740 0.07939 0.09534 Eigenvalues --- 0.10534 0.12471 0.15994 0.15999 0.16000 Eigenvalues --- 0.16028 0.21843 0.21977 0.22000 0.22630 Eigenvalues --- 0.23225 0.23655 0.24626 0.29558 0.30583 Eigenvalues --- 0.32049 0.32532 0.32780 0.34467 0.34898 Eigenvalues --- 0.35163 0.35163 0.35167 0.39949 0.41501 Eigenvalues --- 0.44471 0.45538 0.45623 0.47077 0.63969 Eigenvalues --- 0.77841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.59002470D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99122 -0.02755 0.03697 -0.01126 0.01062 Iteration 1 RMS(Cart)= 0.00105101 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65768 0.00001 -0.00003 0.00001 -0.00002 2.65766 R2 2.63792 0.00000 0.00003 0.00000 0.00002 2.63794 R3 2.84791 -0.00001 0.00000 -0.00003 -0.00004 2.84787 R4 2.63792 0.00000 0.00003 0.00000 0.00002 2.63794 R5 2.84791 -0.00001 0.00000 -0.00003 -0.00004 2.84787 R6 2.63635 0.00000 -0.00003 0.00001 -0.00002 2.63633 R7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R8 2.64095 0.00000 0.00001 -0.00001 0.00000 2.64094 R9 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R10 2.63635 0.00000 -0.00003 0.00001 -0.00002 2.63633 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R13 2.06980 0.00000 -0.00002 0.00002 -0.00001 2.06979 R14 3.47746 0.00002 0.00002 0.00008 0.00010 3.47755 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06980 0.00000 -0.00002 0.00002 -0.00001 2.06979 R17 3.47746 0.00002 0.00002 0.00008 0.00010 3.47755 R18 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R19 2.77711 0.00000 0.00002 -0.00001 0.00001 2.77712 R20 2.77838 -0.00002 0.00001 -0.00002 -0.00001 2.77836 A1 2.09453 0.00000 -0.00001 0.00000 -0.00002 2.09451 A2 2.01196 0.00000 0.00014 0.00000 0.00015 2.01210 A3 2.17667 0.00000 -0.00013 0.00000 -0.00013 2.17654 A4 2.09453 0.00000 -0.00001 0.00000 -0.00002 2.09451 A5 2.01195 0.00000 0.00014 0.00000 0.00015 2.01210 A6 2.17667 0.00000 -0.00013 0.00000 -0.00013 2.17654 A7 2.09006 0.00000 0.00002 0.00001 0.00003 2.09009 A8 2.09513 0.00000 -0.00001 0.00000 -0.00001 2.09512 A9 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09798 A10 2.09854 0.00000 -0.00001 0.00000 -0.00001 2.09853 A11 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A12 2.09433 0.00000 0.00000 0.00001 0.00001 2.09434 A13 2.09854 0.00000 -0.00001 0.00000 -0.00001 2.09853 A14 2.09433 0.00000 0.00000 0.00001 0.00001 2.09434 A15 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A16 2.09006 0.00000 0.00002 0.00001 0.00003 2.09009 A17 2.09513 0.00000 -0.00001 0.00000 -0.00001 2.09512 A18 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09798 A19 1.98335 0.00000 -0.00001 0.00002 0.00000 1.98335 A20 1.81745 0.00000 0.00018 0.00002 0.00022 1.81767 A21 1.99499 0.00000 -0.00006 0.00001 -0.00006 1.99493 A22 1.86678 0.00000 0.00004 -0.00007 -0.00004 1.86674 A23 1.91032 0.00000 0.00001 -0.00001 0.00000 1.91032 A24 1.88156 0.00000 -0.00015 0.00003 -0.00013 1.88143 A25 1.98335 0.00000 -0.00001 0.00002 0.00000 1.98335 A26 1.81745 0.00000 0.00018 0.00002 0.00022 1.81767 A27 1.99499 0.00000 -0.00006 0.00001 -0.00006 1.99493 A28 1.86678 0.00000 0.00004 -0.00007 -0.00004 1.86674 A29 1.91032 0.00000 0.00001 -0.00001 0.00000 1.91032 A30 1.88156 0.00000 -0.00015 0.00003 -0.00013 1.88143 A31 1.64197 -0.00001 0.00027 -0.00005 0.00024 1.64220 A32 1.93354 0.00000 -0.00010 -0.00005 -0.00016 1.93339 A33 1.89614 0.00000 -0.00001 0.00007 0.00006 1.89620 A34 1.93354 0.00000 -0.00010 -0.00005 -0.00016 1.93338 A35 1.89615 0.00000 -0.00001 0.00006 0.00005 1.89620 A36 2.10576 0.00000 0.00001 0.00001 0.00003 2.10579 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13354 0.00000 -0.00007 0.00005 -0.00002 -3.13356 D3 3.13354 0.00000 0.00007 -0.00005 0.00002 3.13356 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01084 0.00000 0.00003 0.00001 0.00004 -0.01080 D6 3.12858 0.00000 0.00003 0.00001 0.00004 3.12862 D7 3.13962 0.00000 -0.00004 0.00006 0.00001 3.13963 D8 -0.00415 0.00000 -0.00004 0.00006 0.00001 -0.00414 D9 1.71843 0.00000 0.00133 -0.00008 0.00126 1.71969 D10 -0.30632 0.00000 0.00118 -0.00001 0.00117 -0.30515 D11 -2.35478 0.00000 0.00128 -0.00006 0.00121 -2.35356 D12 -1.43165 0.00000 0.00141 -0.00012 0.00128 -1.43037 D13 2.82678 0.00000 0.00126 -0.00006 0.00119 2.82798 D14 0.77833 0.00000 0.00136 -0.00011 0.00124 0.77957 D15 0.01084 0.00000 -0.00003 -0.00001 -0.00004 0.01080 D16 -3.12858 0.00000 -0.00003 -0.00001 -0.00004 -3.12862 D17 -3.13962 0.00000 0.00004 -0.00006 -0.00001 -3.13963 D18 0.00415 0.00000 0.00004 -0.00006 -0.00001 0.00414 D19 -1.71843 0.00000 -0.00133 0.00008 -0.00126 -1.71968 D20 0.30632 0.00000 -0.00118 0.00001 -0.00117 0.30515 D21 2.35478 0.00000 -0.00128 0.00006 -0.00121 2.35356 D22 1.43165 0.00000 -0.00141 0.00013 -0.00128 1.43037 D23 -2.82678 0.00000 -0.00126 0.00006 -0.00119 -2.82798 D24 -0.77833 0.00000 -0.00136 0.00011 -0.00124 -0.77957 D25 -0.01086 0.00000 0.00003 0.00001 0.00004 -0.01082 D26 3.13945 0.00000 0.00001 -0.00004 -0.00003 3.13942 D27 3.12855 0.00000 0.00003 0.00001 0.00004 3.12859 D28 -0.00432 0.00000 0.00001 -0.00004 -0.00003 -0.00435 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13285 0.00000 -0.00003 -0.00004 -0.00007 -3.13293 D31 3.13285 0.00000 0.00003 0.00004 0.00007 3.13293 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01086 0.00000 -0.00003 -0.00001 -0.00004 0.01082 D34 -3.12855 0.00000 -0.00003 -0.00001 -0.00004 -3.12859 D35 -3.13945 0.00000 -0.00001 0.00004 0.00003 -3.13942 D36 0.00432 0.00000 -0.00001 0.00004 0.00003 0.00435 D37 0.41165 0.00000 -0.00160 0.00001 -0.00159 0.41006 D38 2.40223 -0.00001 -0.00161 -0.00009 -0.00170 2.40053 D39 -1.52982 -0.00001 -0.00169 -0.00005 -0.00175 -1.53157 D40 -1.69321 0.00000 -0.00169 0.00001 -0.00168 -1.69489 D41 0.29737 -0.00001 -0.00171 -0.00008 -0.00179 0.29558 D42 2.64851 0.00000 -0.00179 -0.00005 -0.00184 2.64666 D43 2.53709 0.00000 -0.00164 0.00004 -0.00160 2.53549 D44 -1.75551 0.00000 -0.00166 -0.00005 -0.00171 -1.75722 D45 0.59562 0.00000 -0.00174 -0.00002 -0.00176 0.59386 D46 -0.41165 0.00000 0.00160 -0.00001 0.00159 -0.41006 D47 -2.40223 0.00001 0.00161 0.00008 0.00169 -2.40054 D48 1.52982 0.00001 0.00169 0.00006 0.00175 1.53157 D49 1.69321 0.00000 0.00169 -0.00001 0.00168 1.69489 D50 -0.29737 0.00001 0.00171 0.00008 0.00179 -0.29558 D51 -2.64851 0.00000 0.00179 0.00005 0.00185 -2.64666 D52 -2.53709 0.00000 0.00164 -0.00004 0.00160 -2.53549 D53 1.75551 0.00000 0.00166 0.00005 0.00171 1.75722 D54 -0.59563 0.00000 0.00174 0.00002 0.00177 -0.59386 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004846 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-4.294396D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727730 -0.703196 -0.125590 2 6 0 0.727734 0.703177 -0.125750 3 6 0 1.924286 1.401306 0.046065 4 6 0 3.119110 0.698784 0.204581 5 6 0 3.119106 -0.698743 0.204741 6 6 0 1.924278 -1.401294 0.046385 7 6 0 -0.622584 -1.346895 -0.308445 8 6 0 -0.622576 1.346842 -0.308753 9 1 0 1.923246 2.488086 0.058118 10 1 0 4.050655 1.241904 0.336268 11 1 0 4.050648 -1.241838 0.336552 12 1 0 1.923231 -2.488071 0.058686 13 1 0 -0.819864 -1.669167 -1.336489 14 1 0 -0.819854 1.668880 -1.336871 15 16 0 -1.817874 0.000020 0.070490 16 8 0 -2.926386 -0.000085 -0.894341 17 8 0 -2.082855 0.000188 1.516662 18 1 0 -0.823166 -2.174550 0.377503 19 1 0 -0.823153 2.174655 0.377005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406373 0.000000 3 C 2.426962 1.395938 0.000000 4 C 2.791642 2.414087 1.395087 0.000000 5 C 2.414087 2.791642 2.421359 1.397527 0.000000 6 C 1.395938 2.426962 2.802600 2.421359 1.395087 7 C 1.507028 2.461612 3.763621 4.295146 3.831932 8 C 2.461612 1.507028 2.572036 3.831932 4.295146 9 H 3.412813 2.156144 1.086848 2.157115 3.406972 10 H 3.877959 3.397867 2.151993 1.086323 2.156663 11 H 3.397867 3.877959 3.404704 2.156663 1.086323 12 H 2.156144 3.412813 3.889398 3.406972 2.157115 13 H 2.189617 3.080416 4.343918 4.847433 4.339654 14 H 3.080416 2.189617 3.084545 4.339654 4.847433 15 S 2.648218 2.648218 3.995994 4.987992 4.987992 16 O 3.799724 3.799724 5.135882 6.184179 6.184179 17 O 3.330334 3.330333 4.492546 5.410178 5.410179 18 H 2.196193 3.307547 4.521625 4.881341 4.212999 19 H 3.307547 2.196193 2.873328 4.212999 4.881342 6 7 8 9 10 6 C 0.000000 7 C 2.572036 0.000000 8 C 3.763621 2.693738 0.000000 9 H 3.889398 4.617651 2.813937 0.000000 10 H 3.404704 5.381144 4.718703 2.481171 0.000000 11 H 2.151993 4.718703 5.381144 4.302988 2.483743 12 H 1.086848 2.813937 4.617651 4.976157 4.302988 13 H 3.084544 1.095286 3.192409 5.172266 5.915608 14 H 4.343918 3.192409 1.095286 3.184602 5.167549 15 S 3.995994 1.840243 1.840243 4.492950 6.004378 16 O 5.135883 2.732156 2.732154 5.533272 7.192777 17 O 4.492547 2.697784 2.697783 4.936176 6.368291 18 H 2.873328 1.093513 3.593242 5.420790 5.952142 19 H 4.521626 3.593242 1.093513 2.782559 4.962428 11 12 13 14 15 11 H 0.000000 12 H 2.481171 0.000000 13 H 5.167549 3.184602 0.000000 14 H 5.915608 5.172266 3.338047 0.000000 15 S 6.004378 4.492951 2.400376 2.400375 0.000000 16 O 7.192778 5.533274 2.723741 2.723739 1.469591 17 O 6.368292 4.936177 3.538695 3.538693 1.470247 18 H 4.962428 2.782559 1.786950 4.208449 2.410904 19 H 5.952143 5.420790 4.208449 1.786950 2.410904 16 17 18 19 16 O 0.000000 17 O 2.554307 0.000000 18 H 3.281679 2.759345 0.000000 19 H 3.281677 2.759343 4.349205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709233 -0.703187 -0.173989 2 6 0 0.709233 0.703186 -0.173989 3 6 0 1.909503 1.401300 -0.030347 4 6 0 3.107731 0.698764 0.099881 5 6 0 3.107731 -0.698763 0.099881 6 6 0 1.909503 -1.401300 -0.030347 7 6 0 -0.645015 -1.346869 -0.325037 8 6 0 -0.645016 1.346868 -0.325038 9 1 0 1.908746 2.488079 -0.018149 10 1 0 4.042121 1.241872 0.209635 11 1 0 4.042122 -1.241871 0.209635 12 1 0 1.908747 -2.488079 -0.018148 13 1 0 -0.866474 -1.669025 -1.348181 14 1 0 -0.866475 1.669023 -1.348182 15 16 0 -1.831042 -0.000001 0.082123 16 8 0 -2.961989 0.000000 -0.856311 17 8 0 -2.061859 0.000001 1.534139 18 1 0 -0.829372 -2.174603 0.365354 19 1 0 -0.829373 2.174602 0.365353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007875 0.6678196 0.5983370 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 710.4532462807 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.245931794 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003893 -0.000004978 0.000000871 2 6 -0.000003911 0.000005079 0.000000818 3 6 -0.000000897 -0.000000417 0.000001269 4 6 0.000001309 -0.000000903 -0.000000234 5 6 0.000001309 0.000000912 -0.000000252 6 6 -0.000000924 0.000000398 0.000001271 7 6 0.000010308 -0.000002282 -0.000003995 8 6 0.000010407 0.000002153 -0.000004058 9 1 0.000000143 0.000000156 0.000000018 10 1 -0.000000194 0.000000449 0.000000789 11 1 -0.000000201 -0.000000453 0.000000789 12 1 0.000000147 -0.000000163 0.000000021 13 1 -0.000003478 0.000001477 -0.000000208 14 1 -0.000003419 -0.000001464 -0.000000214 15 16 -0.000011384 0.000000453 0.000015670 16 8 0.000004325 -0.000000166 0.000002596 17 8 -0.000000609 -0.000000186 -0.000014152 18 1 0.000000492 -0.000001924 -0.000000503 19 1 0.000000471 0.000001860 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015670 RMS 0.000004166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013489 RMS 0.000001900 Search for a local minimum. Step number 9 out of a maximum of 114 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 4 5 6 7 8 9 DE= -4.32D-08 DEPred=-4.29D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.45D-03 DXMaxT set to 1.00D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00997 0.01286 0.01529 0.02081 Eigenvalues --- 0.02086 0.02090 0.02109 0.02114 0.02117 Eigenvalues --- 0.03152 0.04598 0.05992 0.06246 0.06598 Eigenvalues --- 0.07275 0.07561 0.07742 0.07942 0.09552 Eigenvalues --- 0.10540 0.12474 0.15991 0.15999 0.16000 Eigenvalues --- 0.16024 0.21422 0.21846 0.22000 0.22636 Eigenvalues --- 0.23195 0.23660 0.24626 0.29560 0.30442 Eigenvalues --- 0.32049 0.32563 0.32780 0.34462 0.34898 Eigenvalues --- 0.35163 0.35163 0.35166 0.39896 0.41501 Eigenvalues --- 0.44456 0.45542 0.45623 0.47082 0.63301 Eigenvalues --- 0.77698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.24311330D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.44582 -0.31100 -0.14743 0.01449 -0.00189 Iteration 1 RMS(Cart)= 0.00018384 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65766 0.00000 0.00001 0.00001 0.00002 2.65768 R2 2.63794 0.00000 0.00000 0.00000 -0.00001 2.63794 R3 2.84787 0.00000 -0.00002 0.00000 -0.00002 2.84785 R4 2.63794 0.00000 0.00000 0.00000 -0.00001 2.63794 R5 2.84787 0.00000 -0.00002 0.00000 -0.00002 2.84785 R6 2.63633 0.00000 0.00001 0.00000 0.00001 2.63634 R7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R8 2.64094 0.00000 -0.00001 0.00000 0.00000 2.64094 R9 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R10 2.63633 0.00000 0.00001 0.00000 0.00001 2.63634 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R13 2.06979 0.00000 0.00000 0.00001 0.00000 2.06979 R14 3.47755 0.00001 0.00004 0.00000 0.00005 3.47760 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06979 0.00000 0.00000 0.00001 0.00000 2.06979 R17 3.47755 0.00001 0.00004 0.00000 0.00005 3.47760 R18 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R19 2.77712 -0.00001 -0.00001 0.00000 -0.00001 2.77712 R20 2.77836 -0.00001 -0.00003 0.00000 -0.00003 2.77834 A1 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A2 2.01210 0.00000 -0.00002 0.00001 -0.00002 2.01208 A3 2.17654 0.00000 0.00002 0.00000 0.00002 2.17656 A4 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A5 2.01210 0.00000 -0.00002 0.00001 -0.00002 2.01208 A6 2.17654 0.00000 0.00002 0.00000 0.00002 2.17656 A7 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A8 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A9 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A10 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A11 2.09028 0.00000 0.00000 0.00000 -0.00001 2.09028 A12 2.09434 0.00000 0.00000 0.00000 0.00001 2.09434 A13 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A14 2.09434 0.00000 0.00000 0.00000 0.00001 2.09434 A15 2.09028 0.00000 0.00000 0.00000 -0.00001 2.09028 A16 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A17 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A18 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A19 1.98335 0.00000 0.00003 0.00000 0.00003 1.98338 A20 1.81767 0.00000 -0.00002 -0.00001 -0.00003 1.81764 A21 1.99493 0.00000 0.00002 0.00000 0.00002 1.99494 A22 1.86674 0.00000 -0.00006 -0.00001 -0.00007 1.86667 A23 1.91032 0.00000 -0.00001 0.00000 0.00000 1.91032 A24 1.88143 0.00000 0.00004 0.00001 0.00005 1.88148 A25 1.98335 0.00000 0.00003 0.00000 0.00003 1.98338 A26 1.81767 0.00000 -0.00002 -0.00001 -0.00003 1.81764 A27 1.99493 0.00000 0.00002 0.00000 0.00002 1.99494 A28 1.86674 0.00000 -0.00006 -0.00001 -0.00007 1.86667 A29 1.91032 0.00000 -0.00001 0.00000 0.00000 1.91032 A30 1.88143 0.00000 0.00004 0.00001 0.00005 1.88148 A31 1.64220 0.00000 -0.00008 0.00001 -0.00007 1.64214 A32 1.93339 0.00000 0.00000 -0.00001 -0.00001 1.93338 A33 1.89620 0.00000 0.00004 0.00000 0.00004 1.89624 A34 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A35 1.89620 0.00000 0.00004 0.00001 0.00004 1.89624 A36 2.10579 0.00000 -0.00001 0.00000 -0.00001 2.10578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13356 0.00000 0.00003 0.00000 0.00004 -3.13353 D3 3.13356 0.00000 -0.00003 0.00000 -0.00004 3.13353 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01080 0.00000 -0.00001 -0.00001 -0.00002 -0.01082 D6 3.12862 0.00000 -0.00002 0.00001 -0.00001 3.12861 D7 3.13963 0.00000 0.00003 -0.00001 0.00002 3.13965 D8 -0.00414 0.00000 0.00001 0.00001 0.00003 -0.00411 D9 1.71969 0.00000 -0.00028 -0.00002 -0.00030 1.71939 D10 -0.30515 0.00000 -0.00020 0.00000 -0.00020 -0.30536 D11 -2.35356 0.00000 -0.00025 -0.00001 -0.00026 -2.35382 D12 -1.43037 0.00000 -0.00031 -0.00002 -0.00033 -1.43070 D13 2.82798 0.00000 -0.00024 -0.00001 -0.00024 2.82774 D14 0.77957 0.00000 -0.00028 -0.00001 -0.00029 0.77928 D15 0.01080 0.00000 0.00001 0.00001 0.00002 0.01082 D16 -3.12862 0.00000 0.00002 -0.00001 0.00001 -3.12861 D17 -3.13963 0.00000 -0.00003 0.00001 -0.00002 -3.13965 D18 0.00414 0.00000 -0.00001 -0.00002 -0.00003 0.00411 D19 -1.71968 0.00000 0.00028 0.00002 0.00029 -1.71939 D20 0.30515 0.00000 0.00020 0.00000 0.00020 0.30536 D21 2.35356 0.00000 0.00025 0.00001 0.00026 2.35382 D22 1.43037 0.00000 0.00031 0.00002 0.00033 1.43070 D23 -2.82798 0.00000 0.00023 0.00001 0.00024 -2.82774 D24 -0.77957 0.00000 0.00028 0.00001 0.00029 -0.77928 D25 -0.01082 0.00000 -0.00001 -0.00001 -0.00002 -0.01084 D26 3.13942 0.00000 -0.00001 0.00001 0.00000 3.13941 D27 3.12859 0.00000 -0.00002 0.00001 -0.00001 3.12858 D28 -0.00435 0.00000 -0.00002 0.00003 0.00001 -0.00435 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13293 0.00000 0.00000 0.00002 0.00002 -3.13291 D31 3.13293 0.00000 0.00000 -0.00002 -0.00002 3.13291 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01082 0.00000 0.00001 0.00001 0.00002 0.01084 D34 -3.12859 0.00000 0.00002 -0.00001 0.00001 -3.12858 D35 -3.13942 0.00000 0.00001 -0.00001 0.00000 -3.13941 D36 0.00435 0.00000 0.00002 -0.00003 -0.00001 0.00435 D37 0.41006 0.00000 0.00027 0.00001 0.00027 0.41033 D38 2.40053 0.00000 0.00023 0.00000 0.00023 2.40077 D39 -1.53157 0.00000 0.00025 -0.00001 0.00024 -1.53133 D40 -1.69489 0.00000 0.00027 0.00001 0.00028 -1.69461 D41 0.29558 0.00000 0.00024 0.00000 0.00024 0.29583 D42 2.64666 0.00000 0.00026 0.00000 0.00026 2.64692 D43 2.53549 0.00000 0.00029 0.00001 0.00030 2.53579 D44 -1.75722 0.00000 0.00026 0.00000 0.00026 -1.75696 D45 0.59386 0.00000 0.00028 -0.00001 0.00027 0.59413 D46 -0.41006 0.00000 -0.00027 -0.00001 -0.00027 -0.41033 D47 -2.40054 0.00000 -0.00023 0.00000 -0.00023 -2.40077 D48 1.53157 0.00000 -0.00025 0.00000 -0.00024 1.53132 D49 1.69489 0.00000 -0.00027 -0.00001 -0.00028 1.69461 D50 -0.29558 0.00000 -0.00024 0.00000 -0.00024 -0.29582 D51 -2.64666 0.00000 -0.00026 0.00000 -0.00026 -2.64692 D52 -2.53549 0.00000 -0.00029 0.00000 -0.00030 -2.53579 D53 1.75722 0.00000 -0.00026 0.00000 -0.00026 1.75696 D54 -0.59386 0.00000 -0.00028 0.00000 -0.00027 -0.59414 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-1.739989D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.507 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3959 -DE/DX = 0.0 ! ! R5 R(2,8) 1.507 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3975 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(7,15) 1.8402 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0953 -DE/DX = 0.0 ! ! R17 R(8,15) 1.8402 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4696 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4702 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0068 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.285 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7064 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0068 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.285 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.7064 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7532 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0416 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.2051 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2371 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.7644 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9967 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2371 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9967 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.7644 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7532 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0416 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.2051 -DE/DX = 0.0 ! ! A19 A(1,7,13) 113.6376 -DE/DX = 0.0 ! ! A20 A(1,7,15) 104.1448 -DE/DX = 0.0 ! ! A21 A(1,7,18) 114.3009 -DE/DX = 0.0 ! ! A22 A(13,7,15) 106.9562 -DE/DX = 0.0 ! ! A23 A(13,7,18) 109.4533 -DE/DX = 0.0 ! ! A24 A(15,7,18) 107.7981 -DE/DX = 0.0 ! ! A25 A(2,8,14) 113.6376 -DE/DX = 0.0 ! ! A26 A(2,8,15) 104.1448 -DE/DX = 0.0 ! ! A27 A(2,8,19) 114.3009 -DE/DX = 0.0 ! ! A28 A(14,8,15) 106.9562 -DE/DX = 0.0 ! ! A29 A(14,8,19) 109.4533 -DE/DX = 0.0 ! ! A30 A(15,8,19) 107.7981 -DE/DX = 0.0 ! ! A31 A(7,15,8) 94.0914 -DE/DX = 0.0 ! ! A32 A(7,15,16) 110.7748 -DE/DX = 0.0 ! ! A33 A(7,15,17) 108.6443 -DE/DX = 0.0 ! ! A34 A(8,15,16) 110.7747 -DE/DX = 0.0 ! ! A35 A(8,15,17) 108.6442 -DE/DX = 0.0 ! ! A36 A(16,15,17) 120.6528 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5399 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5399 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6186 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2569 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8875 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.237 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 98.5307 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -17.4841 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -134.8492 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -81.954 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 162.0312 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 44.6661 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.6186 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.2569 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.8874 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.237 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -98.5307 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 17.4841 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 134.8492 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 81.954 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -162.0312 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -44.6661 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.6201 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.8753 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.2552 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2494 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.5035 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.5035 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6201 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.2552 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.8753 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.2494 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 23.4948 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 137.5405 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -87.7523 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -97.1102 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 16.9355 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 151.6427 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 145.273 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -100.6813 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 34.0258 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -23.4948 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -137.5406 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 87.7524 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 97.1102 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -16.9356 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -151.6426 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -145.273 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 100.6812 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -34.0258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727730 -0.703196 -0.125590 2 6 0 0.727734 0.703177 -0.125750 3 6 0 1.924286 1.401306 0.046065 4 6 0 3.119110 0.698784 0.204581 5 6 0 3.119106 -0.698743 0.204741 6 6 0 1.924278 -1.401294 0.046385 7 6 0 -0.622584 -1.346895 -0.308445 8 6 0 -0.622576 1.346842 -0.308753 9 1 0 1.923246 2.488086 0.058118 10 1 0 4.050655 1.241904 0.336268 11 1 0 4.050648 -1.241838 0.336552 12 1 0 1.923231 -2.488071 0.058686 13 1 0 -0.819864 -1.669167 -1.336489 14 1 0 -0.819854 1.668880 -1.336871 15 16 0 -1.817874 0.000020 0.070490 16 8 0 -2.926386 -0.000085 -0.894341 17 8 0 -2.082855 0.000188 1.516662 18 1 0 -0.823166 -2.174550 0.377503 19 1 0 -0.823153 2.174655 0.377005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406373 0.000000 3 C 2.426962 1.395938 0.000000 4 C 2.791642 2.414087 1.395087 0.000000 5 C 2.414087 2.791642 2.421359 1.397527 0.000000 6 C 1.395938 2.426962 2.802600 2.421359 1.395087 7 C 1.507028 2.461612 3.763621 4.295146 3.831932 8 C 2.461612 1.507028 2.572036 3.831932 4.295146 9 H 3.412813 2.156144 1.086848 2.157115 3.406972 10 H 3.877959 3.397867 2.151993 1.086323 2.156663 11 H 3.397867 3.877959 3.404704 2.156663 1.086323 12 H 2.156144 3.412813 3.889398 3.406972 2.157115 13 H 2.189617 3.080416 4.343918 4.847433 4.339654 14 H 3.080416 2.189617 3.084545 4.339654 4.847433 15 S 2.648218 2.648218 3.995994 4.987992 4.987992 16 O 3.799724 3.799724 5.135882 6.184179 6.184179 17 O 3.330334 3.330333 4.492546 5.410178 5.410179 18 H 2.196193 3.307547 4.521625 4.881341 4.212999 19 H 3.307547 2.196193 2.873328 4.212999 4.881342 6 7 8 9 10 6 C 0.000000 7 C 2.572036 0.000000 8 C 3.763621 2.693738 0.000000 9 H 3.889398 4.617651 2.813937 0.000000 10 H 3.404704 5.381144 4.718703 2.481171 0.000000 11 H 2.151993 4.718703 5.381144 4.302988 2.483743 12 H 1.086848 2.813937 4.617651 4.976157 4.302988 13 H 3.084544 1.095286 3.192409 5.172266 5.915608 14 H 4.343918 3.192409 1.095286 3.184602 5.167549 15 S 3.995994 1.840243 1.840243 4.492950 6.004378 16 O 5.135883 2.732156 2.732154 5.533272 7.192777 17 O 4.492547 2.697784 2.697783 4.936176 6.368291 18 H 2.873328 1.093513 3.593242 5.420790 5.952142 19 H 4.521626 3.593242 1.093513 2.782559 4.962428 11 12 13 14 15 11 H 0.000000 12 H 2.481171 0.000000 13 H 5.167549 3.184602 0.000000 14 H 5.915608 5.172266 3.338047 0.000000 15 S 6.004378 4.492951 2.400376 2.400375 0.000000 16 O 7.192778 5.533274 2.723741 2.723739 1.469591 17 O 6.368292 4.936177 3.538695 3.538693 1.470247 18 H 4.962428 2.782559 1.786950 4.208449 2.410904 19 H 5.952143 5.420790 4.208449 1.786950 2.410904 16 17 18 19 16 O 0.000000 17 O 2.554307 0.000000 18 H 3.281679 2.759345 0.000000 19 H 3.281677 2.759343 4.349205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709233 -0.703187 -0.173989 2 6 0 0.709233 0.703186 -0.173989 3 6 0 1.909503 1.401300 -0.030347 4 6 0 3.107731 0.698764 0.099881 5 6 0 3.107731 -0.698763 0.099881 6 6 0 1.909503 -1.401300 -0.030347 7 6 0 -0.645015 -1.346869 -0.325037 8 6 0 -0.645016 1.346868 -0.325038 9 1 0 1.908746 2.488079 -0.018149 10 1 0 4.042121 1.241872 0.209635 11 1 0 4.042122 -1.241871 0.209635 12 1 0 1.908747 -2.488079 -0.018148 13 1 0 -0.866474 -1.669025 -1.348181 14 1 0 -0.866475 1.669023 -1.348182 15 16 0 -1.831042 -0.000001 0.082123 16 8 0 -2.961989 0.000000 -0.856311 17 8 0 -2.061859 0.000001 1.534139 18 1 0 -0.829372 -2.174603 0.365354 19 1 0 -0.829373 2.174602 0.365353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007875 0.6678196 0.5983370 ********************************************************************** 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 -- -89.08994 -19.14048 -19.13874 -10.23472 -10.23472 Alpha occ. eigenvalues -- -10.22497 -10.22446 -10.21162 -10.21162 -10.20962 Alpha occ. eigenvalues -- -10.20908 -8.12028 -6.08436 -6.08365 -6.08354 Alpha occ. eigenvalues -- -1.09580 -0.99325 -0.89231 -0.82512 -0.78950 Alpha occ. eigenvalues -- -0.73268 -0.72843 -0.62339 -0.60431 -0.60364 Alpha occ. eigenvalues -- -0.52902 -0.49750 -0.49337 -0.48296 -0.46547 Alpha occ. eigenvalues -- -0.45039 -0.44856 -0.43343 -0.43064 -0.42495 Alpha occ. eigenvalues -- -0.37754 -0.37261 -0.36260 -0.32327 -0.31127 Alpha occ. eigenvalues -- -0.29592 -0.28628 -0.26663 -0.26301 Alpha virt. eigenvalues -- -0.02721 -0.02315 0.05472 0.06560 0.07515 Alpha virt. eigenvalues -- 0.08927 0.09562 0.09975 0.11190 0.11799 Alpha virt. eigenvalues -- 0.13942 0.16595 0.17039 0.17209 0.18820 Alpha virt. eigenvalues -- 0.22574 0.22858 0.29560 0.30120 0.30922 Alpha virt. eigenvalues -- 0.31825 0.36238 0.40718 0.42897 0.47510 Alpha virt. eigenvalues -- 0.47836 0.48743 0.49817 0.50119 0.51486 Alpha virt. eigenvalues -- 0.55205 0.56071 0.56294 0.56928 0.58831 Alpha virt. eigenvalues -- 0.59811 0.60129 0.60505 0.61418 0.62688 Alpha virt. eigenvalues -- 0.66372 0.67041 0.73977 0.74200 0.77656 Alpha virt. eigenvalues -- 0.79270 0.81319 0.81799 0.81931 0.83888 Alpha virt. eigenvalues -- 0.83997 0.85103 0.86187 0.86339 0.88320 Alpha virt. eigenvalues -- 0.90971 0.93411 0.93797 0.94812 0.95282 Alpha virt. eigenvalues -- 0.98664 1.01053 1.03303 1.05496 1.06982 Alpha virt. eigenvalues -- 1.08545 1.12501 1.13936 1.15119 1.18579 Alpha virt. eigenvalues -- 1.19232 1.21227 1.21670 1.22639 1.37000 Alpha virt. eigenvalues -- 1.40167 1.41821 1.43233 1.45549 1.46080 Alpha virt. eigenvalues -- 1.48277 1.48512 1.56866 1.64611 1.68948 Alpha virt. eigenvalues -- 1.74310 1.78199 1.78621 1.79735 1.81470 Alpha virt. eigenvalues -- 1.82266 1.82334 1.83568 1.87079 1.87757 Alpha virt. eigenvalues -- 1.89462 1.90177 1.90799 1.95566 2.00715 Alpha virt. eigenvalues -- 2.03865 2.05773 2.06212 2.07083 2.10598 Alpha virt. eigenvalues -- 2.13061 2.14750 2.16630 2.20001 2.21370 Alpha virt. eigenvalues -- 2.24833 2.25895 2.29884 2.31066 2.31797 Alpha virt. eigenvalues -- 2.36676 2.40849 2.45341 2.57608 2.62669 Alpha virt. eigenvalues -- 2.64322 2.72255 2.73327 2.74047 2.76661 Alpha virt. eigenvalues -- 2.76965 2.83564 2.91474 3.07113 3.39117 Alpha virt. eigenvalues -- 3.85644 3.92705 3.98204 4.07354 4.09473 Alpha virt. eigenvalues -- 4.16193 4.20363 4.29582 4.37400 4.39023 Alpha virt. eigenvalues -- 4.70035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784348 0.549054 -0.018662 -0.044118 -0.017184 0.504726 2 C 0.549054 4.784348 0.504726 -0.017184 -0.044118 -0.018662 3 C -0.018662 0.504726 4.981302 0.523064 -0.026196 -0.057002 4 C -0.044118 -0.017184 0.523064 4.862618 0.543250 -0.026196 5 C -0.017184 -0.044118 -0.026196 0.543250 4.862618 0.523064 6 C 0.504726 -0.018662 -0.057002 -0.026196 0.523064 4.981302 7 C 0.263245 -0.052127 0.013603 -0.000135 0.006915 -0.057945 8 C -0.052127 0.263245 -0.057945 0.006915 -0.000135 0.013603 9 H 0.005113 -0.041138 0.356705 -0.042715 0.004382 0.000621 10 H 0.001073 0.003618 -0.038687 0.358329 -0.040510 0.004235 11 H 0.003618 0.001073 0.004235 -0.040510 0.358329 -0.038687 12 H -0.041138 0.005113 0.000621 0.004382 -0.042715 0.356705 13 H -0.025076 -0.002316 -0.000221 0.000030 -0.000058 -0.002736 14 H -0.002316 -0.025076 -0.002736 -0.000058 0.000030 -0.000221 15 S -0.019222 -0.019222 -0.001690 -0.000149 -0.000149 -0.001690 16 O 0.001387 0.001387 -0.000034 0.000000 0.000000 -0.000034 17 O -0.000854 -0.000854 -0.000176 0.000002 0.000002 -0.000176 18 H -0.018894 0.000117 -0.000236 0.000029 0.000056 -0.002380 19 H 0.000117 -0.018894 -0.002380 0.000056 0.000029 -0.000236 7 8 9 10 11 12 1 C 0.263245 -0.052127 0.005113 0.001073 0.003618 -0.041138 2 C -0.052127 0.263245 -0.041138 0.003618 0.001073 0.005113 3 C 0.013603 -0.057945 0.356705 -0.038687 0.004235 0.000621 4 C -0.000135 0.006915 -0.042715 0.358329 -0.040510 0.004382 5 C 0.006915 -0.000135 0.004382 -0.040510 0.358329 -0.042715 6 C -0.057945 0.013603 0.000621 0.004235 -0.038687 0.356705 7 C 5.804138 -0.111786 -0.000196 0.000009 -0.000180 -0.008379 8 C -0.111786 5.804138 -0.008379 -0.000180 0.000009 -0.000196 9 H -0.000196 -0.008379 0.588677 -0.005079 -0.000179 0.000019 10 H 0.000009 -0.000180 -0.005079 0.581822 -0.005208 -0.000179 11 H -0.000180 0.000009 -0.000179 -0.005208 0.581822 -0.005079 12 H -0.008379 -0.000196 0.000019 -0.000179 -0.005079 0.588677 13 H 0.329673 0.000914 0.000002 0.000000 0.000001 0.000385 14 H 0.000914 0.329673 0.000385 0.000001 0.000000 0.000002 15 S 0.142026 0.142026 0.000125 0.000002 0.000002 0.000125 16 O -0.049697 -0.049697 0.000000 0.000000 0.000000 0.000000 17 O -0.053033 -0.053033 -0.000002 0.000000 0.000000 -0.000002 18 H 0.344105 0.003362 0.000002 0.000000 -0.000004 0.002088 19 H 0.003362 0.344105 0.002088 -0.000004 0.000000 0.000002 13 14 15 16 17 18 1 C -0.025076 -0.002316 -0.019222 0.001387 -0.000854 -0.018894 2 C -0.002316 -0.025076 -0.019222 0.001387 -0.000854 0.000117 3 C -0.000221 -0.002736 -0.001690 -0.000034 -0.000176 -0.000236 4 C 0.000030 -0.000058 -0.000149 0.000000 0.000002 0.000029 5 C -0.000058 0.000030 -0.000149 0.000000 0.000002 0.000056 6 C -0.002736 -0.000221 -0.001690 -0.000034 -0.000176 -0.002380 7 C 0.329673 0.000914 0.142026 -0.049697 -0.053033 0.344105 8 C 0.000914 0.329673 0.142026 -0.049697 -0.053033 0.003362 9 H 0.000002 0.000385 0.000125 0.000000 -0.000002 0.000002 10 H 0.000000 0.000001 0.000002 0.000000 0.000000 0.000000 11 H 0.000001 0.000000 0.000002 0.000000 0.000000 -0.000004 12 H 0.000385 0.000002 0.000125 0.000000 -0.000002 0.002088 13 H 0.512667 0.000645 -0.007661 0.001481 0.001577 -0.024455 14 H 0.000645 0.512667 -0.007661 0.001481 0.001577 -0.000122 15 S -0.007661 -0.007661 13.792222 0.437217 0.448016 -0.014154 16 O 0.001481 0.001481 0.437217 8.219976 -0.043591 0.000637 17 O 0.001577 0.001577 0.448016 -0.043591 8.218224 0.001144 18 H -0.024455 -0.000122 -0.014154 0.000637 0.001144 0.492231 19 H -0.000122 -0.024455 -0.014154 0.000637 0.001144 0.000000 19 1 C 0.000117 2 C -0.018894 3 C -0.002380 4 C 0.000056 5 C 0.000029 6 C -0.000236 7 C 0.003362 8 C 0.344105 9 H 0.002088 10 H -0.000004 11 H 0.000000 12 H 0.000002 13 H -0.000122 14 H -0.024455 15 S -0.014154 16 O 0.000637 17 O 0.001144 18 H 0.000000 19 H 0.492231 Mulliken charges: 1 1 C 0.126911 2 C 0.126911 3 C -0.178292 4 C -0.127609 5 C -0.127609 6 C -0.178292 7 C -0.574514 8 C -0.574514 9 H 0.139567 10 H 0.140757 11 H 0.140757 12 H 0.139567 13 H 0.215268 14 H 0.215268 15 S 1.123992 16 O -0.521150 17 O -0.519965 18 H 0.216472 19 H 0.216472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126911 2 C 0.126911 3 C -0.038724 4 C 0.013149 5 C 0.013149 6 C -0.038724 7 C -0.142774 8 C -0.142774 15 S 1.123992 16 O -0.521150 17 O -0.519965 Electronic spatial extent (au): = 1908.1047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9877 Y= 0.0000 Z= -1.5060 Tot= 5.2101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1491 YY= -59.5826 ZZ= -76.3925 XY= 0.0000 XZ= 2.0450 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4411 YY= 12.1255 ZZ= -4.6844 XY= 0.0000 XZ= 2.0450 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.1263 YYY= 0.0000 ZZZ= -6.1852 XYY= -5.5024 XXY= 0.0000 XXZ= 7.2374 XZZ= -2.8170 YZZ= 0.0000 YYZ= 1.0754 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1809.6621 YYYY= -438.9926 ZZZZ= -206.4078 XXXY= 0.0000 XXXZ= -6.3521 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.8932 ZZZY= 0.0000 XXYY= -347.0966 XXZZ= -378.5976 YYZZ= -112.8938 XXYZ= 0.0000 YYXZ= 0.9683 ZZXY= 0.0000 N-N= 7.104532462807D+02 E-N=-3.436327786154D+03 KE= 8.524609538822D+02 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|OHC15|24- Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.7277295319,-0.7031963249,-0.12 55899015|C,0.7277337934,0.7031767411,-0.1257504615|C,1.9242864899,1.40 13060611,0.0460647668|C,3.1191099188,0.6987844356,0.2045811083|C,3.119 105698,-0.6987430509,0.2047407328|C,1.92427802,-1.4012936259,0.0463847 796|C,-0.6225842067,-1.3468954396,-0.3084454502|C,-0.6225760007,1.3468 424225,-0.3087532483|H,1.9232457502,2.4880862697,0.0581179762|H,4.0506 55416,1.2419043602,0.3362682791|H,4.0506479324,-1.241838492,0.33655193 57|H,1.9232306883,-2.4880710411,0.0586861887|H,-0.8198642463,-1.669167 2697,-1.3364890848|H,-0.8198543262,1.6688800778,-1.3368705974|S,-1.817 8743527,0.000020491,0.0704904308|O,-2.9263859144,-0.0000849565,-0.8943 414014|O,-2.0828546609,0.0001879754,1.5166618579|H,-0.8231664743,-2.17 45498238,0.377502724|H,-0.8231530566,2.1746551899,0.3770053653||Versio n=EM64W-G09RevD.01|State=1-A|HF=-858.2459318|RMSD=3.023e-009|RMSF=4.16 6e-006|Dipole=1.9757302,-0.0000711,-0.546086|Quadrupole=-5.6027643,9.0 149763,-3.412212,0.0002234,1.4703963,-0.0014239|PG=C01 [X(C8H8O2S1)]|| @ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 24 minutes 10.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:20:28 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_breaksym.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7277295319,-0.7031963249,-0.1255899015 C,0,0.7277337934,0.7031767411,-0.1257504615 C,0,1.9242864899,1.4013060611,0.0460647668 C,0,3.1191099188,0.6987844356,0.2045811083 C,0,3.119105698,-0.6987430509,0.2047407328 C,0,1.92427802,-1.4012936259,0.0463847796 C,0,-0.6225842067,-1.3468954396,-0.3084454502 C,0,-0.6225760007,1.3468424225,-0.3087532483 H,0,1.9232457502,2.4880862697,0.0581179762 H,0,4.050655416,1.2419043602,0.3362682791 H,0,4.0506479324,-1.241838492,0.3365519357 H,0,1.9232306883,-2.4880710411,0.0586861887 H,0,-0.8198642463,-1.6691672697,-1.3364890848 H,0,-0.8198543262,1.6688800778,-1.3368705974 S,0,-1.8178743527,0.000020491,0.0704904308 O,0,-2.9263859144,-0.0000849565,-0.8943414014 O,0,-2.0828546609,0.0001879754,1.5166618579 H,0,-0.8231664743,-2.1745498238,0.377502724 H,0,-0.8231530566,2.1746551899,0.3770053653 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.507 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3959 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.507 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3951 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3975 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.8402 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.8402 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4696 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4702 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0068 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.285 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.7064 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0068 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.285 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.7064 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7532 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0416 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.2051 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2371 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.7644 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9967 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2371 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9967 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.7644 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7532 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.0416 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.2051 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 113.6376 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 104.1448 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 114.3009 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 106.9562 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 109.4533 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 107.7981 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 113.6376 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 104.1448 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 114.3009 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 106.9562 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 109.4533 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 107.7981 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 94.0914 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.7748 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 108.6443 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.7747 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 108.6442 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 120.6528 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5399 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5399 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6186 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.2569 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8875 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.237 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 98.5307 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -17.4841 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -134.8492 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -81.954 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 162.0312 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 44.6661 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.6186 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.2569 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.8874 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.237 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -98.5307 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 17.4841 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 134.8492 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 81.954 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -162.0312 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -44.6661 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.6201 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.8753 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.2552 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.2494 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.5035 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.5035 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.6201 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.2552 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.8753 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.2494 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 23.4948 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 137.5405 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -87.7523 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -97.1102 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 16.9355 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 151.6427 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 145.273 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -100.6813 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 34.0258 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -23.4948 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -137.5406 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 87.7524 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 97.1102 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -16.9356 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -151.6426 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -145.273 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 100.6812 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -34.0258 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727730 -0.703196 -0.125590 2 6 0 0.727734 0.703177 -0.125750 3 6 0 1.924286 1.401306 0.046065 4 6 0 3.119110 0.698784 0.204581 5 6 0 3.119106 -0.698743 0.204741 6 6 0 1.924278 -1.401294 0.046385 7 6 0 -0.622584 -1.346895 -0.308445 8 6 0 -0.622576 1.346842 -0.308753 9 1 0 1.923246 2.488086 0.058118 10 1 0 4.050655 1.241904 0.336268 11 1 0 4.050648 -1.241838 0.336552 12 1 0 1.923231 -2.488071 0.058686 13 1 0 -0.819864 -1.669167 -1.336489 14 1 0 -0.819854 1.668880 -1.336871 15 16 0 -1.817874 0.000020 0.070490 16 8 0 -2.926386 -0.000085 -0.894341 17 8 0 -2.082855 0.000188 1.516662 18 1 0 -0.823166 -2.174550 0.377503 19 1 0 -0.823153 2.174655 0.377005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406373 0.000000 3 C 2.426962 1.395938 0.000000 4 C 2.791642 2.414087 1.395087 0.000000 5 C 2.414087 2.791642 2.421359 1.397527 0.000000 6 C 1.395938 2.426962 2.802600 2.421359 1.395087 7 C 1.507028 2.461612 3.763621 4.295146 3.831932 8 C 2.461612 1.507028 2.572036 3.831932 4.295146 9 H 3.412813 2.156144 1.086848 2.157115 3.406972 10 H 3.877959 3.397867 2.151993 1.086323 2.156663 11 H 3.397867 3.877959 3.404704 2.156663 1.086323 12 H 2.156144 3.412813 3.889398 3.406972 2.157115 13 H 2.189617 3.080416 4.343918 4.847433 4.339654 14 H 3.080416 2.189617 3.084545 4.339654 4.847433 15 S 2.648218 2.648218 3.995994 4.987992 4.987992 16 O 3.799724 3.799724 5.135882 6.184179 6.184179 17 O 3.330334 3.330333 4.492546 5.410178 5.410179 18 H 2.196193 3.307547 4.521625 4.881341 4.212999 19 H 3.307547 2.196193 2.873328 4.212999 4.881342 6 7 8 9 10 6 C 0.000000 7 C 2.572036 0.000000 8 C 3.763621 2.693738 0.000000 9 H 3.889398 4.617651 2.813937 0.000000 10 H 3.404704 5.381144 4.718703 2.481171 0.000000 11 H 2.151993 4.718703 5.381144 4.302988 2.483743 12 H 1.086848 2.813937 4.617651 4.976157 4.302988 13 H 3.084544 1.095286 3.192409 5.172266 5.915608 14 H 4.343918 3.192409 1.095286 3.184602 5.167549 15 S 3.995994 1.840243 1.840243 4.492950 6.004378 16 O 5.135883 2.732156 2.732154 5.533272 7.192777 17 O 4.492547 2.697784 2.697783 4.936176 6.368291 18 H 2.873328 1.093513 3.593242 5.420790 5.952142 19 H 4.521626 3.593242 1.093513 2.782559 4.962428 11 12 13 14 15 11 H 0.000000 12 H 2.481171 0.000000 13 H 5.167549 3.184602 0.000000 14 H 5.915608 5.172266 3.338047 0.000000 15 S 6.004378 4.492951 2.400376 2.400375 0.000000 16 O 7.192778 5.533274 2.723741 2.723739 1.469591 17 O 6.368292 4.936177 3.538695 3.538693 1.470247 18 H 4.962428 2.782559 1.786950 4.208449 2.410904 19 H 5.952143 5.420790 4.208449 1.786950 2.410904 16 17 18 19 16 O 0.000000 17 O 2.554307 0.000000 18 H 3.281679 2.759345 0.000000 19 H 3.281677 2.759343 4.349205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709233 -0.703187 -0.173989 2 6 0 0.709233 0.703186 -0.173989 3 6 0 1.909503 1.401300 -0.030347 4 6 0 3.107731 0.698764 0.099881 5 6 0 3.107731 -0.698763 0.099881 6 6 0 1.909503 -1.401300 -0.030347 7 6 0 -0.645015 -1.346869 -0.325037 8 6 0 -0.645016 1.346868 -0.325038 9 1 0 1.908746 2.488079 -0.018149 10 1 0 4.042121 1.241872 0.209635 11 1 0 4.042122 -1.241871 0.209635 12 1 0 1.908747 -2.488079 -0.018148 13 1 0 -0.866474 -1.669025 -1.348181 14 1 0 -0.866475 1.669023 -1.348182 15 16 0 -1.831042 -0.000001 0.082123 16 8 0 -2.961989 0.000000 -0.856311 17 8 0 -2.061859 0.000001 1.534139 18 1 0 -0.829372 -2.174603 0.365354 19 1 0 -0.829373 2.174602 0.365353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007875 0.6678196 0.5983370 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 710.4532462807 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_Pro_B3_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.245931794 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0068 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 **** Warning!!: The largest alpha MO coefficient is 0.10865449D+02 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= 1.35D+02 6.44D+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= 1.93D+01 1.20D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.87D-01 9.10D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.10D-03 9.20D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 2.14D-06 3.17D-04. 50 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.07D-09 8.55D-06. 6 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.55D-12 2.18D-07. 2 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.08D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 343 with 60 vectors. Isotropic polarizability for W= 0.000000 97.36 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 -- -89.08994 -19.14048 -19.13874 -10.23472 -10.23472 Alpha occ. eigenvalues -- -10.22497 -10.22446 -10.21162 -10.21162 -10.20962 Alpha occ. eigenvalues -- -10.20908 -8.12028 -6.08436 -6.08365 -6.08354 Alpha occ. eigenvalues -- -1.09580 -0.99325 -0.89231 -0.82512 -0.78950 Alpha occ. eigenvalues -- -0.73268 -0.72843 -0.62339 -0.60431 -0.60364 Alpha occ. eigenvalues -- -0.52902 -0.49750 -0.49337 -0.48296 -0.46547 Alpha occ. eigenvalues -- -0.45039 -0.44856 -0.43343 -0.43064 -0.42495 Alpha occ. eigenvalues -- -0.37754 -0.37261 -0.36260 -0.32327 -0.31127 Alpha occ. eigenvalues -- -0.29592 -0.28628 -0.26663 -0.26301 Alpha virt. eigenvalues -- -0.02721 -0.02315 0.05472 0.06560 0.07515 Alpha virt. eigenvalues -- 0.08927 0.09562 0.09975 0.11190 0.11799 Alpha virt. eigenvalues -- 0.13942 0.16595 0.17039 0.17209 0.18820 Alpha virt. eigenvalues -- 0.22574 0.22858 0.29560 0.30120 0.30922 Alpha virt. eigenvalues -- 0.31825 0.36238 0.40718 0.42897 0.47510 Alpha virt. eigenvalues -- 0.47836 0.48743 0.49817 0.50119 0.51486 Alpha virt. eigenvalues -- 0.55205 0.56071 0.56294 0.56928 0.58831 Alpha virt. eigenvalues -- 0.59811 0.60129 0.60505 0.61418 0.62688 Alpha virt. eigenvalues -- 0.66372 0.67041 0.73977 0.74200 0.77656 Alpha virt. eigenvalues -- 0.79270 0.81319 0.81799 0.81931 0.83888 Alpha virt. eigenvalues -- 0.83997 0.85103 0.86187 0.86339 0.88320 Alpha virt. eigenvalues -- 0.90971 0.93411 0.93797 0.94812 0.95282 Alpha virt. eigenvalues -- 0.98664 1.01053 1.03303 1.05496 1.06982 Alpha virt. eigenvalues -- 1.08545 1.12501 1.13936 1.15119 1.18579 Alpha virt. eigenvalues -- 1.19232 1.21227 1.21670 1.22639 1.37000 Alpha virt. eigenvalues -- 1.40167 1.41821 1.43233 1.45549 1.46080 Alpha virt. eigenvalues -- 1.48277 1.48512 1.56866 1.64611 1.68948 Alpha virt. eigenvalues -- 1.74310 1.78199 1.78621 1.79735 1.81470 Alpha virt. eigenvalues -- 1.82266 1.82334 1.83568 1.87079 1.87757 Alpha virt. eigenvalues -- 1.89462 1.90177 1.90799 1.95566 2.00715 Alpha virt. eigenvalues -- 2.03865 2.05773 2.06212 2.07083 2.10598 Alpha virt. eigenvalues -- 2.13061 2.14750 2.16630 2.20001 2.21370 Alpha virt. eigenvalues -- 2.24833 2.25895 2.29884 2.31066 2.31797 Alpha virt. eigenvalues -- 2.36676 2.40849 2.45341 2.57608 2.62669 Alpha virt. eigenvalues -- 2.64322 2.72255 2.73327 2.74047 2.76661 Alpha virt. eigenvalues -- 2.76965 2.83564 2.91474 3.07113 3.39117 Alpha virt. eigenvalues -- 3.85644 3.92705 3.98204 4.07354 4.09473 Alpha virt. eigenvalues -- 4.16193 4.20363 4.29582 4.37400 4.39023 Alpha virt. eigenvalues -- 4.70035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784348 0.549054 -0.018662 -0.044118 -0.017184 0.504726 2 C 0.549054 4.784348 0.504726 -0.017184 -0.044118 -0.018662 3 C -0.018662 0.504726 4.981302 0.523064 -0.026196 -0.057002 4 C -0.044118 -0.017184 0.523064 4.862619 0.543250 -0.026196 5 C -0.017184 -0.044118 -0.026196 0.543250 4.862619 0.523064 6 C 0.504726 -0.018662 -0.057002 -0.026196 0.523064 4.981302 7 C 0.263245 -0.052127 0.013603 -0.000135 0.006915 -0.057945 8 C -0.052127 0.263245 -0.057945 0.006915 -0.000135 0.013603 9 H 0.005113 -0.041138 0.356705 -0.042715 0.004382 0.000621 10 H 0.001073 0.003618 -0.038687 0.358329 -0.040510 0.004235 11 H 0.003618 0.001073 0.004235 -0.040510 0.358329 -0.038687 12 H -0.041138 0.005113 0.000621 0.004382 -0.042715 0.356705 13 H -0.025076 -0.002316 -0.000221 0.000030 -0.000058 -0.002736 14 H -0.002316 -0.025076 -0.002736 -0.000058 0.000030 -0.000221 15 S -0.019222 -0.019222 -0.001690 -0.000149 -0.000149 -0.001690 16 O 0.001387 0.001387 -0.000034 0.000000 0.000000 -0.000034 17 O -0.000854 -0.000854 -0.000176 0.000002 0.000002 -0.000176 18 H -0.018894 0.000117 -0.000236 0.000029 0.000056 -0.002380 19 H 0.000117 -0.018894 -0.002380 0.000056 0.000029 -0.000236 7 8 9 10 11 12 1 C 0.263245 -0.052127 0.005113 0.001073 0.003618 -0.041138 2 C -0.052127 0.263245 -0.041138 0.003618 0.001073 0.005113 3 C 0.013603 -0.057945 0.356705 -0.038687 0.004235 0.000621 4 C -0.000135 0.006915 -0.042715 0.358329 -0.040510 0.004382 5 C 0.006915 -0.000135 0.004382 -0.040510 0.358329 -0.042715 6 C -0.057945 0.013603 0.000621 0.004235 -0.038687 0.356705 7 C 5.804138 -0.111786 -0.000196 0.000009 -0.000180 -0.008379 8 C -0.111786 5.804138 -0.008379 -0.000180 0.000009 -0.000196 9 H -0.000196 -0.008379 0.588677 -0.005079 -0.000179 0.000019 10 H 0.000009 -0.000180 -0.005079 0.581822 -0.005208 -0.000179 11 H -0.000180 0.000009 -0.000179 -0.005208 0.581822 -0.005079 12 H -0.008379 -0.000196 0.000019 -0.000179 -0.005079 0.588677 13 H 0.329673 0.000914 0.000002 0.000000 0.000001 0.000385 14 H 0.000914 0.329673 0.000385 0.000001 0.000000 0.000002 15 S 0.142026 0.142026 0.000125 0.000002 0.000002 0.000125 16 O -0.049697 -0.049697 0.000000 0.000000 0.000000 0.000000 17 O -0.053033 -0.053033 -0.000002 0.000000 0.000000 -0.000002 18 H 0.344105 0.003362 0.000002 0.000000 -0.000004 0.002088 19 H 0.003362 0.344105 0.002088 -0.000004 0.000000 0.000002 13 14 15 16 17 18 1 C -0.025076 -0.002316 -0.019222 0.001387 -0.000854 -0.018894 2 C -0.002316 -0.025076 -0.019222 0.001387 -0.000854 0.000117 3 C -0.000221 -0.002736 -0.001690 -0.000034 -0.000176 -0.000236 4 C 0.000030 -0.000058 -0.000149 0.000000 0.000002 0.000029 5 C -0.000058 0.000030 -0.000149 0.000000 0.000002 0.000056 6 C -0.002736 -0.000221 -0.001690 -0.000034 -0.000176 -0.002380 7 C 0.329673 0.000914 0.142026 -0.049697 -0.053033 0.344105 8 C 0.000914 0.329673 0.142026 -0.049697 -0.053033 0.003362 9 H 0.000002 0.000385 0.000125 0.000000 -0.000002 0.000002 10 H 0.000000 0.000001 0.000002 0.000000 0.000000 0.000000 11 H 0.000001 0.000000 0.000002 0.000000 0.000000 -0.000004 12 H 0.000385 0.000002 0.000125 0.000000 -0.000002 0.002088 13 H 0.512667 0.000645 -0.007661 0.001481 0.001577 -0.024455 14 H 0.000645 0.512667 -0.007661 0.001481 0.001577 -0.000122 15 S -0.007661 -0.007661 13.792222 0.437217 0.448016 -0.014154 16 O 0.001481 0.001481 0.437217 8.219976 -0.043591 0.000637 17 O 0.001577 0.001577 0.448016 -0.043591 8.218224 0.001144 18 H -0.024455 -0.000122 -0.014154 0.000637 0.001144 0.492231 19 H -0.000122 -0.024455 -0.014154 0.000637 0.001144 0.000000 19 1 C 0.000117 2 C -0.018894 3 C -0.002380 4 C 0.000056 5 C 0.000029 6 C -0.000236 7 C 0.003362 8 C 0.344105 9 H 0.002088 10 H -0.000004 11 H 0.000000 12 H 0.000002 13 H -0.000122 14 H -0.024455 15 S -0.014154 16 O 0.000637 17 O 0.001144 18 H 0.000000 19 H 0.492231 Mulliken charges: 1 1 C 0.126912 2 C 0.126912 3 C -0.178292 4 C -0.127609 5 C -0.127609 6 C -0.178292 7 C -0.574513 8 C -0.574513 9 H 0.139567 10 H 0.140757 11 H 0.140757 12 H 0.139567 13 H 0.215268 14 H 0.215268 15 S 1.123992 16 O -0.521150 17 O -0.519965 18 H 0.216472 19 H 0.216472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126912 2 C 0.126912 3 C -0.038724 4 C 0.013148 5 C 0.013148 6 C -0.038724 7 C -0.142774 8 C -0.142774 15 S 1.123992 16 O -0.521150 17 O -0.519965 APT charges: 1 1 C 0.005762 2 C 0.005762 3 C -0.012048 4 C -0.021609 5 C -0.021610 6 C -0.012048 7 C -0.105465 8 C -0.105466 9 H 0.026342 10 H 0.020238 11 H 0.020238 12 H 0.026342 13 H -0.007084 14 H -0.007084 15 S 1.687664 16 O -0.789718 17 O -0.742924 18 H 0.016355 19 H 0.016355 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005762 2 C 0.005762 3 C 0.014293 4 C -0.001371 5 C -0.001372 6 C 0.014293 7 C -0.096195 8 C -0.096195 15 S 1.687664 16 O -0.789718 17 O -0.742924 Electronic spatial extent (au): = 1908.1047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9877 Y= 0.0000 Z= -1.5060 Tot= 5.2101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1492 YY= -59.5826 ZZ= -76.3925 XY= 0.0000 XZ= 2.0450 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4411 YY= 12.1255 ZZ= -4.6844 XY= 0.0000 XZ= 2.0450 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.1263 YYY= 0.0000 ZZZ= -6.1852 XYY= -5.5023 XXY= 0.0000 XXZ= 7.2374 XZZ= -2.8170 YZZ= 0.0000 YYZ= 1.0754 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1809.6622 YYYY= -438.9926 ZZZZ= -206.4078 XXXY= 0.0000 XXXZ= -6.3521 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.8932 ZZZY= 0.0000 XXYY= -347.0966 XXZZ= -378.5976 YYZZ= -112.8938 XXYZ= 0.0000 YYXZ= 0.9683 ZZXY= 0.0000 N-N= 7.104532462807D+02 E-N=-3.436327785471D+03 KE= 8.524609542546D+02 Exact polarizability: 130.929 0.000 102.674 6.128 0.000 58.477 Approx polarizability: 193.479 0.000 175.788 13.907 0.000 102.425 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 --- -2.7273 -0.0015 0.0014 0.0016 1.7177 2.9654 Low frequencies --- 57.0255 147.4569 238.1151 Diagonal vibrational polarizability: 17.0839443 7.5033144 34.5819804 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 -- 57.0255 147.4569 238.1151 Red. masses -- 5.4474 4.2612 4.0635 Frc consts -- 0.0104 0.0546 0.1357 IR Inten -- 3.8895 0.3034 6.6944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 0.01 -0.02 -0.05 -0.02 0.00 0.25 2 6 -0.02 0.00 -0.11 -0.01 -0.02 0.05 -0.02 0.00 0.25 3 6 -0.04 0.00 0.03 -0.03 -0.01 0.23 -0.01 0.00 0.14 4 6 -0.05 0.00 0.18 -0.02 0.00 0.15 0.02 0.00 -0.15 5 6 -0.05 0.00 0.18 0.02 0.00 -0.15 0.02 0.00 -0.15 6 6 -0.04 0.00 0.03 0.03 -0.01 -0.23 -0.01 0.00 0.14 7 6 -0.02 0.02 -0.21 0.00 -0.03 0.10 0.00 0.03 -0.06 8 6 -0.02 -0.02 -0.21 0.00 -0.03 -0.10 0.00 -0.03 -0.06 9 1 -0.04 0.00 0.04 -0.06 -0.01 0.39 -0.01 0.00 0.13 10 1 -0.07 0.00 0.30 -0.04 0.00 0.29 0.05 0.00 -0.39 11 1 -0.07 0.00 0.30 0.04 0.00 -0.29 0.05 0.00 -0.39 12 1 -0.04 0.00 0.04 0.06 -0.01 -0.39 -0.01 0.00 0.13 13 1 -0.03 0.19 -0.26 -0.09 -0.17 0.17 0.22 0.19 -0.16 14 1 -0.03 -0.19 -0.26 0.09 -0.17 -0.17 0.22 -0.19 -0.16 15 16 0.03 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.07 16 8 -0.15 0.00 0.20 0.00 -0.15 0.00 -0.09 0.00 0.02 17 8 0.30 0.00 0.03 0.00 0.24 0.00 0.12 0.00 -0.06 18 1 -0.02 -0.08 -0.34 0.06 0.06 0.23 -0.16 -0.08 -0.23 19 1 -0.02 0.08 -0.34 -0.06 0.06 -0.23 -0.16 0.08 -0.23 4 5 6 A A A Frequencies -- 246.6151 301.4485 315.3384 Red. masses -- 4.8771 3.9247 3.4473 Frc consts -- 0.1748 0.2101 0.2020 IR Inten -- 2.2552 2.6275 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.02 -0.08 0.00 0.01 0.02 -0.15 -0.02 2 6 -0.02 -0.12 -0.02 -0.08 0.00 0.01 -0.02 -0.15 0.02 3 6 -0.10 -0.01 0.03 -0.10 0.01 0.00 -0.10 -0.04 -0.03 4 6 -0.05 0.10 0.04 -0.11 0.00 0.00 -0.04 0.08 -0.04 5 6 0.05 0.10 -0.04 -0.11 0.00 0.00 0.04 0.08 0.04 6 6 0.10 -0.01 -0.03 -0.10 -0.01 0.00 0.10 -0.04 0.03 7 6 -0.02 -0.14 0.13 -0.04 -0.07 0.12 -0.02 -0.07 -0.16 8 6 0.02 -0.14 -0.13 -0.04 0.07 0.12 0.02 -0.07 0.16 9 1 -0.22 -0.01 0.04 -0.11 0.01 0.01 -0.23 -0.04 -0.04 10 1 -0.09 0.17 0.07 -0.11 -0.01 0.00 -0.08 0.16 -0.08 11 1 0.09 0.17 -0.07 -0.11 0.01 0.00 0.08 0.16 0.08 12 1 0.22 -0.01 -0.04 -0.11 -0.01 0.01 0.23 -0.04 0.04 13 1 -0.03 -0.35 0.20 -0.02 -0.38 0.22 -0.04 0.21 -0.24 14 1 0.03 -0.35 -0.20 -0.02 0.38 0.22 0.04 0.21 0.24 15 16 0.00 0.00 0.00 0.08 0.00 -0.07 0.00 0.01 0.00 16 8 0.00 0.37 0.00 0.09 0.00 -0.08 0.00 0.01 0.00 17 8 0.00 -0.10 0.00 0.29 0.00 -0.04 0.00 0.22 0.00 18 1 -0.02 0.01 0.31 -0.05 0.16 0.39 -0.12 -0.22 -0.37 19 1 0.02 0.01 -0.31 -0.05 -0.16 0.39 0.12 -0.22 0.37 7 8 9 A A A Frequencies -- 350.1288 431.7716 460.5981 Red. masses -- 4.2870 2.8902 5.3896 Frc consts -- 0.3096 0.3175 0.6737 IR Inten -- 1.0699 3.6803 27.2462 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 0.02 0.00 -0.17 -0.02 -0.15 0.06 2 6 0.06 0.00 -0.01 0.02 0.00 -0.17 0.02 -0.15 -0.06 3 6 0.10 -0.02 -0.04 -0.02 -0.01 0.21 -0.07 -0.06 -0.02 4 6 0.11 0.00 0.04 0.02 0.00 -0.09 -0.03 0.07 0.05 5 6 0.11 0.00 0.04 0.02 0.00 -0.09 0.03 0.07 -0.05 6 6 0.10 0.02 -0.04 -0.02 0.01 0.21 0.07 -0.06 0.02 7 6 0.02 -0.04 0.10 0.01 -0.03 -0.01 -0.15 0.13 0.05 8 6 0.02 0.04 0.10 0.01 0.03 -0.01 0.15 0.13 -0.05 9 1 0.11 -0.02 -0.07 -0.06 -0.01 0.57 -0.21 -0.06 -0.02 10 1 0.09 0.02 0.09 0.02 0.00 -0.12 -0.08 0.13 0.12 11 1 0.09 -0.02 0.09 0.02 0.00 -0.12 0.08 0.13 -0.12 12 1 0.11 0.02 -0.07 -0.06 0.01 0.57 0.21 -0.06 0.02 13 1 0.09 -0.39 0.19 -0.11 -0.16 0.06 -0.15 0.14 0.04 14 1 0.09 0.39 0.19 -0.11 0.16 0.06 0.15 0.14 -0.04 15 16 -0.09 0.00 -0.12 0.01 0.00 0.00 0.00 0.19 0.00 16 8 -0.30 0.00 0.12 -0.01 0.00 0.03 0.00 -0.20 0.00 17 8 0.03 0.00 -0.10 -0.04 0.00 -0.01 0.00 -0.22 0.00 18 1 0.02 0.18 0.36 0.12 0.06 0.12 -0.42 0.20 0.06 19 1 0.02 -0.18 0.36 0.12 -0.06 0.12 0.42 0.20 -0.06 10 11 12 A A A Frequencies -- 506.0860 527.0086 561.3801 Red. masses -- 3.1201 11.3736 6.3883 Frc consts -- 0.4708 1.8612 1.1862 IR Inten -- 1.2096 41.8153 4.9827 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.20 0.01 0.00 0.06 -0.20 -0.03 0.02 2 6 -0.01 0.02 -0.20 0.01 0.00 0.06 0.20 -0.03 -0.02 3 6 -0.01 -0.01 -0.08 -0.11 0.11 -0.03 0.19 0.11 -0.02 4 6 -0.04 -0.03 0.20 -0.22 0.00 -0.01 0.18 0.16 0.08 5 6 0.04 -0.03 -0.20 -0.22 0.00 -0.01 -0.18 0.16 -0.08 6 6 0.01 -0.01 0.08 -0.11 -0.11 -0.03 -0.19 0.11 0.02 7 6 0.05 0.01 0.01 0.16 -0.06 -0.01 -0.25 -0.11 -0.02 8 6 -0.05 0.01 -0.01 0.16 0.06 -0.01 0.25 -0.11 0.02 9 1 0.03 -0.01 -0.06 -0.14 0.11 -0.14 0.02 0.11 -0.04 10 1 -0.08 -0.02 0.44 -0.16 -0.10 -0.05 0.28 -0.02 0.17 11 1 0.08 -0.02 -0.44 -0.16 0.10 -0.05 -0.28 -0.02 -0.17 12 1 -0.03 -0.01 0.06 -0.14 -0.11 -0.14 -0.02 0.11 0.04 13 1 0.24 0.24 -0.11 0.23 -0.15 0.00 -0.25 -0.03 -0.04 14 1 -0.24 0.24 0.11 0.23 0.15 0.00 0.25 -0.03 0.04 15 16 0.00 -0.03 0.00 0.30 0.00 -0.09 0.00 -0.10 0.00 16 8 0.00 0.04 0.00 -0.03 0.00 0.41 0.00 -0.01 0.00 17 8 0.00 0.03 0.00 -0.32 0.00 -0.23 0.00 0.03 0.00 18 1 -0.05 -0.15 -0.21 0.10 0.02 0.06 -0.23 -0.15 -0.06 19 1 0.05 -0.15 0.21 0.10 -0.02 0.06 0.23 -0.15 0.06 13 14 15 A A A Frequencies -- 623.3777 686.9266 713.2020 Red. masses -- 6.3308 4.0766 3.3553 Frc consts -- 1.4495 1.1334 1.0055 IR Inten -- 3.6481 5.2360 1.7720 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 -0.02 0.02 0.01 -0.03 -0.02 0.00 0.20 2 6 0.18 0.00 -0.02 0.02 -0.01 -0.03 0.02 0.00 -0.20 3 6 -0.01 0.28 0.00 0.03 0.02 0.00 -0.02 -0.01 0.16 4 6 -0.20 0.02 -0.03 0.05 0.01 -0.01 0.03 0.01 -0.17 5 6 -0.20 -0.02 -0.03 0.05 -0.01 -0.01 -0.03 0.01 0.17 6 6 -0.01 -0.28 0.00 0.03 -0.02 0.00 0.02 -0.01 -0.16 7 6 0.15 0.17 0.06 -0.18 0.28 0.07 -0.02 0.03 0.09 8 6 0.15 -0.17 0.06 -0.18 -0.28 0.07 0.02 0.03 -0.09 9 1 -0.04 0.28 0.09 0.03 0.02 0.15 -0.05 -0.01 0.36 10 1 -0.08 -0.20 0.06 0.03 0.01 0.13 0.04 0.00 -0.25 11 1 -0.08 0.20 0.06 0.03 -0.01 0.13 -0.04 0.00 0.25 12 1 -0.04 -0.28 0.09 0.03 -0.02 0.15 0.05 -0.01 -0.36 13 1 0.19 0.13 0.06 -0.22 0.24 0.09 0.15 0.31 -0.04 14 1 0.19 -0.13 0.06 -0.22 -0.24 0.09 -0.15 0.31 0.04 15 16 -0.12 0.00 0.01 0.08 0.00 -0.04 0.00 -0.05 0.00 16 8 -0.07 0.00 -0.11 0.03 0.00 0.07 0.00 0.02 0.00 17 8 0.08 0.00 0.06 -0.01 0.00 -0.09 0.00 0.00 0.00 18 1 0.26 0.12 0.03 -0.33 0.32 0.07 -0.16 -0.15 -0.18 19 1 0.26 -0.12 0.03 -0.33 -0.32 0.07 0.16 -0.15 0.18 16 17 18 A A A Frequencies -- 761.7384 781.8945 790.1038 Red. masses -- 1.2546 3.5605 4.8610 Frc consts -- 0.4289 1.2825 1.7879 IR Inten -- 35.5128 4.2094 26.9443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.03 -0.10 0.03 -0.04 -0.04 0.09 2 6 0.01 0.01 -0.03 0.03 0.10 0.03 0.04 -0.04 -0.09 3 6 0.01 0.04 0.05 0.09 0.21 -0.01 0.08 0.01 0.03 4 6 0.00 0.00 0.06 0.02 0.02 -0.03 0.13 0.04 -0.02 5 6 0.00 0.00 0.06 0.02 -0.02 -0.03 -0.13 0.04 0.02 6 6 0.01 -0.04 0.05 0.09 -0.21 -0.01 -0.08 0.01 -0.03 7 6 -0.03 0.00 -0.02 -0.15 -0.16 -0.03 0.18 -0.19 -0.07 8 6 -0.03 0.00 -0.02 -0.15 0.16 -0.03 -0.18 -0.19 0.07 9 1 0.08 0.05 -0.38 0.17 0.22 0.19 0.01 0.02 0.18 10 1 0.08 -0.02 -0.55 0.08 -0.14 0.27 0.20 -0.09 0.04 11 1 0.08 0.02 -0.55 0.08 0.14 0.27 -0.20 -0.09 -0.04 12 1 0.08 -0.05 -0.38 0.17 -0.22 0.19 -0.01 0.02 -0.18 13 1 -0.11 -0.07 0.02 -0.19 -0.09 -0.05 0.39 -0.28 -0.09 14 1 -0.11 0.07 0.02 -0.19 0.09 -0.05 -0.39 -0.28 0.09 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.21 0.00 16 8 0.01 0.00 0.00 0.02 0.00 0.01 0.00 -0.07 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 18 1 -0.02 0.07 0.06 -0.33 -0.13 -0.04 0.17 -0.13 -0.01 19 1 -0.02 -0.07 0.06 -0.33 0.13 -0.04 -0.17 -0.13 0.01 19 20 21 A A A Frequencies -- 864.0182 882.1571 922.3824 Red. masses -- 3.3531 1.5384 1.6922 Frc consts -- 1.4748 0.7054 0.8483 IR Inten -- 1.6435 3.8626 4.4963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.06 0.01 -0.02 0.00 0.01 0.00 -0.09 2 6 0.03 0.08 -0.06 -0.01 -0.02 0.00 -0.01 0.00 0.09 3 6 -0.04 0.13 -0.04 0.01 -0.05 -0.09 0.01 0.03 -0.05 4 6 -0.16 -0.10 -0.06 0.05 0.03 -0.05 -0.01 -0.01 -0.02 5 6 0.16 -0.10 0.06 -0.05 0.03 0.05 0.01 -0.01 0.02 6 6 0.04 0.13 0.04 -0.01 -0.05 0.09 -0.01 0.03 0.05 7 6 -0.11 -0.11 -0.09 0.02 0.06 -0.03 0.00 -0.05 0.11 8 6 0.11 -0.11 0.09 -0.02 0.06 0.03 0.00 -0.05 -0.11 9 1 0.10 0.12 0.40 -0.12 -0.06 0.55 0.00 0.03 0.23 10 1 -0.24 -0.02 0.16 0.02 0.02 0.32 -0.02 -0.03 0.17 11 1 0.24 -0.02 -0.16 -0.02 0.02 -0.32 0.02 -0.03 -0.17 12 1 -0.10 0.12 -0.40 0.12 -0.06 -0.55 0.00 0.03 -0.23 13 1 -0.09 -0.29 -0.03 -0.01 -0.10 0.03 -0.13 0.40 0.00 14 1 0.09 -0.29 0.03 0.01 -0.10 -0.03 0.13 0.40 0.00 15 16 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 16 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 1 -0.16 0.04 0.09 0.04 0.17 0.11 0.13 -0.37 -0.24 19 1 0.16 0.04 -0.09 -0.04 0.17 -0.11 -0.13 -0.37 0.24 22 23 24 A A A Frequencies -- 924.4415 958.5981 992.6702 Red. masses -- 1.5974 1.4719 1.2734 Frc consts -- 0.8043 0.7969 0.7393 IR Inten -- 2.3801 1.7930 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 2 6 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.00 3 6 0.00 0.00 -0.05 0.01 0.00 -0.09 -0.01 0.00 0.05 4 6 -0.01 0.00 0.05 0.00 0.00 0.06 0.01 0.00 -0.10 5 6 -0.01 0.00 0.05 0.00 0.00 0.06 -0.01 0.00 0.10 6 6 0.00 0.00 -0.05 0.01 0.00 -0.09 0.01 0.00 -0.05 7 6 0.00 -0.04 0.12 0.00 0.02 -0.07 0.00 0.00 0.00 8 6 0.00 0.04 0.12 0.00 -0.02 -0.07 0.00 0.00 0.00 9 1 -0.03 -0.01 0.27 -0.07 0.00 0.51 0.04 0.00 -0.36 10 1 0.03 0.00 -0.32 0.04 0.00 -0.32 -0.07 0.00 0.59 11 1 0.03 0.00 -0.32 0.04 0.00 -0.32 0.07 0.00 -0.59 12 1 -0.03 0.01 0.27 -0.07 0.00 0.51 -0.04 0.00 0.36 13 1 0.02 0.37 -0.02 0.07 -0.23 -0.01 0.01 -0.01 0.00 14 1 0.02 -0.37 -0.02 0.07 0.23 -0.01 -0.01 -0.01 0.00 15 16 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.00 -0.06 -0.02 0.00 0.04 0.00 0.00 0.00 18 1 -0.05 -0.32 -0.23 -0.03 0.18 0.12 -0.01 0.00 0.00 19 1 -0.05 0.32 -0.23 -0.03 -0.18 0.12 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1061.9281 1101.7485 1118.6019 Red. masses -- 2.2985 3.4484 1.6492 Frc consts -- 1.5272 2.4663 1.2158 IR Inten -- 4.8115 126.0524 2.5180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.03 0.01 0.04 0.01 -0.07 -0.05 2 6 -0.04 -0.02 0.00 -0.03 -0.01 0.04 -0.01 -0.07 0.05 3 6 -0.09 0.10 -0.01 0.04 0.01 -0.01 -0.02 0.12 -0.01 4 6 0.14 0.14 0.01 -0.02 -0.02 0.00 0.01 -0.05 0.00 5 6 0.14 -0.14 0.01 -0.02 0.02 0.00 -0.01 -0.05 0.00 6 6 -0.09 -0.10 -0.01 0.04 -0.01 -0.01 0.02 0.12 0.01 7 6 0.01 0.00 0.00 -0.03 0.02 -0.03 0.05 0.02 0.02 8 6 0.01 0.00 0.00 -0.03 -0.02 -0.03 -0.05 0.02 -0.02 9 1 -0.54 0.11 -0.06 0.18 0.01 0.08 -0.16 0.13 0.01 10 1 0.05 0.33 0.01 0.03 -0.09 0.00 0.18 -0.33 0.04 11 1 0.05 -0.33 0.01 0.03 0.09 0.00 -0.18 -0.33 -0.04 12 1 -0.54 -0.11 -0.06 0.18 -0.01 0.08 0.16 0.13 -0.01 13 1 0.01 0.00 0.00 -0.16 -0.10 0.04 0.27 0.03 -0.03 14 1 0.01 0.00 0.00 -0.16 0.10 0.04 -0.27 0.03 0.03 15 16 -0.01 0.00 0.00 -0.13 0.00 0.05 0.00 -0.02 0.00 16 8 0.02 0.00 0.01 0.18 0.00 0.13 0.00 0.01 0.00 17 8 0.01 0.00 -0.03 0.06 0.00 -0.25 0.00 0.01 0.00 18 1 0.16 -0.04 -0.01 0.57 -0.10 0.00 -0.44 0.11 0.00 19 1 0.16 0.04 -0.01 0.57 0.10 0.00 0.44 0.11 0.00 28 29 30 A A A Frequencies -- 1139.7174 1142.1962 1192.7094 Red. masses -- 1.3526 1.4533 1.7246 Frc consts -- 1.0352 1.1171 1.4455 IR Inten -- 75.0622 0.0600 0.4000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 -0.05 -0.07 0.05 0.11 0.08 0.04 2 6 0.01 0.00 -0.05 0.05 -0.07 -0.05 -0.11 0.08 -0.04 3 6 -0.01 0.00 0.01 -0.02 0.07 0.01 -0.05 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.07 0.01 0.01 5 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.07 0.01 -0.01 6 6 -0.01 0.00 0.01 0.02 0.07 -0.01 0.05 -0.02 0.00 7 6 -0.01 0.00 0.01 0.02 0.04 -0.02 0.02 -0.06 -0.02 8 6 -0.01 0.00 0.01 -0.02 0.04 0.02 -0.02 -0.06 0.02 9 1 -0.03 0.00 -0.06 -0.24 0.08 -0.06 -0.08 -0.01 -0.03 10 1 0.00 0.01 0.00 0.10 -0.22 0.00 0.19 -0.19 0.02 11 1 0.00 -0.01 0.00 -0.10 -0.22 0.00 -0.19 -0.19 -0.02 12 1 -0.03 0.00 -0.06 0.24 0.08 0.06 0.08 -0.01 0.03 13 1 0.56 -0.10 -0.08 -0.34 0.01 0.06 -0.54 0.11 0.04 14 1 0.56 0.10 -0.08 0.34 0.01 -0.06 0.54 0.11 -0.04 15 16 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.09 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.39 0.05 -0.03 0.49 -0.01 0.03 -0.28 0.06 0.04 19 1 -0.39 -0.05 -0.03 -0.49 -0.01 -0.03 0.28 0.06 -0.04 31 32 33 A A A Frequencies -- 1196.3999 1224.6884 1229.9640 Red. masses -- 1.1111 1.6154 1.6302 Frc consts -- 0.9370 1.4275 1.4530 IR Inten -- 0.5549 3.4367 26.1636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.04 -0.08 0.01 0.11 0.00 0.02 2 6 -0.02 0.01 0.00 0.04 -0.08 -0.01 0.11 0.00 0.02 3 6 0.03 0.01 0.00 0.06 0.03 0.01 -0.01 -0.04 0.00 4 6 -0.02 0.05 0.00 -0.04 0.01 0.00 -0.03 0.00 0.00 5 6 -0.02 -0.05 0.00 0.04 0.01 0.00 -0.03 0.00 0.00 6 6 0.03 -0.01 0.00 -0.06 0.03 -0.01 -0.01 0.04 0.00 7 6 0.00 0.01 0.00 0.11 0.00 -0.01 0.05 -0.04 -0.02 8 6 0.00 -0.01 0.00 -0.11 0.00 0.01 0.05 0.04 -0.02 9 1 0.36 0.01 0.04 0.45 0.03 0.04 -0.24 -0.05 -0.01 10 1 -0.29 0.52 -0.03 -0.14 0.19 -0.02 -0.16 0.21 -0.01 11 1 -0.29 -0.52 -0.03 0.14 0.19 0.02 -0.16 -0.21 -0.01 12 1 0.36 -0.01 0.04 -0.45 0.03 -0.04 -0.24 0.05 -0.01 13 1 0.05 -0.01 0.00 -0.35 0.15 0.05 -0.40 0.08 0.04 14 1 0.05 0.01 0.00 0.35 0.15 -0.05 -0.40 -0.08 0.04 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.01 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.07 18 1 0.03 -0.01 -0.01 -0.20 0.13 0.07 -0.40 0.12 0.06 19 1 0.03 0.01 -0.01 0.20 0.13 -0.07 -0.40 -0.12 0.06 34 35 36 A A A Frequencies -- 1270.5306 1329.2414 1331.2805 Red. masses -- 3.1808 9.8938 1.4929 Frc consts -- 3.0252 10.2997 1.5589 IR Inten -- 18.2270 172.9374 0.0783 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.14 0.01 -0.01 0.02 -0.02 -0.10 0.06 -0.01 2 6 0.16 -0.14 0.01 -0.01 -0.02 -0.02 0.10 0.06 0.01 3 6 0.07 -0.05 0.01 0.01 0.00 0.00 0.04 -0.02 0.00 4 6 -0.08 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.08 -0.04 -0.01 -0.01 -0.01 0.00 0.01 -0.04 0.00 6 6 0.07 0.05 0.01 0.01 0.00 0.00 -0.04 -0.02 0.00 7 6 -0.18 -0.03 0.00 -0.05 0.01 -0.03 0.06 -0.02 0.00 8 6 -0.18 0.03 0.00 -0.05 -0.01 -0.03 -0.06 -0.02 0.00 9 1 -0.35 -0.06 -0.05 0.01 0.00 -0.01 -0.57 -0.03 -0.07 10 1 -0.13 0.11 -0.02 0.02 -0.02 0.00 -0.18 0.24 -0.02 11 1 -0.13 -0.11 -0.02 0.02 0.02 0.00 0.18 0.24 0.02 12 1 -0.35 0.06 -0.05 0.01 0.00 -0.01 0.57 -0.03 0.07 13 1 0.21 -0.16 -0.04 0.47 -0.19 -0.07 -0.09 0.11 0.00 14 1 0.21 0.16 -0.04 0.47 0.19 -0.07 0.09 0.11 0.00 15 16 0.02 0.00 -0.02 0.14 0.00 0.35 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.30 0.00 -0.26 0.00 0.00 0.00 17 8 -0.01 0.00 0.05 0.05 0.00 -0.37 0.00 0.00 0.00 18 1 0.32 -0.24 -0.10 -0.08 0.07 0.05 -0.19 0.07 0.04 19 1 0.32 0.24 -0.10 -0.08 -0.07 0.05 0.19 0.07 -0.04 37 38 39 A A A Frequencies -- 1353.8435 1474.6855 1482.0397 Red. masses -- 5.2089 1.1154 1.1320 Frc consts -- 5.6252 1.4292 1.4649 IR Inten -- 0.0743 4.2399 1.2750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.23 -0.02 -0.02 0.00 -0.01 0.02 0.02 0.00 2 6 -0.17 -0.23 -0.02 0.02 0.00 0.01 0.02 -0.02 0.00 3 6 0.22 0.01 0.03 -0.01 -0.02 0.00 -0.02 0.01 0.00 4 6 -0.10 0.21 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 5 6 -0.10 -0.21 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 6 6 0.22 -0.01 0.03 0.01 -0.02 0.00 -0.02 -0.01 0.00 7 6 0.08 -0.03 0.00 -0.02 -0.05 -0.01 -0.03 -0.06 -0.01 8 6 0.08 0.03 0.00 0.02 -0.05 0.01 -0.03 0.06 -0.01 9 1 -0.03 0.01 0.00 0.04 -0.02 0.00 0.05 0.01 0.01 10 1 0.19 -0.28 0.02 0.05 -0.11 0.01 0.00 0.01 0.00 11 1 0.19 0.28 0.02 -0.05 -0.11 -0.01 0.00 -0.01 0.00 12 1 -0.03 -0.01 0.00 -0.04 -0.02 0.00 0.05 -0.01 0.01 13 1 -0.15 0.19 -0.02 0.14 0.44 -0.19 0.13 0.45 -0.19 14 1 -0.15 -0.19 -0.02 -0.14 0.44 0.19 0.13 -0.45 -0.19 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.13 0.08 0.14 0.26 0.38 0.14 0.26 0.39 19 1 -0.33 -0.13 0.08 -0.14 0.26 -0.38 0.14 -0.26 0.39 40 41 42 A A A Frequencies -- 1506.3676 1530.4961 1636.1759 Red. masses -- 2.2976 2.4250 5.8845 Frc consts -- 3.0718 3.3468 9.2816 IR Inten -- 7.5557 18.9339 0.7001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 -0.02 0.08 0.15 0.01 0.09 -0.27 0.01 2 6 0.13 0.05 0.02 0.08 -0.15 0.01 0.09 0.27 0.01 3 6 -0.02 -0.09 0.00 -0.17 0.00 -0.02 -0.03 -0.16 0.00 4 6 -0.13 0.11 -0.01 0.05 0.07 0.01 -0.08 0.33 -0.01 5 6 0.13 0.11 0.01 0.05 -0.07 0.01 -0.08 -0.33 -0.01 6 6 0.02 -0.09 0.00 -0.17 0.00 -0.02 -0.03 0.16 0.00 7 6 0.05 0.01 0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 8 6 -0.05 0.01 -0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 9 1 0.08 -0.12 0.01 0.56 0.00 0.07 0.10 -0.17 0.01 10 1 0.24 -0.55 0.02 0.19 -0.16 0.02 0.31 -0.33 0.03 11 1 -0.24 -0.55 -0.02 0.19 0.16 0.02 0.31 0.33 0.03 12 1 -0.08 -0.12 -0.01 0.56 0.00 0.07 0.10 0.17 0.01 13 1 -0.07 -0.12 0.07 -0.09 -0.09 0.04 0.07 0.05 -0.03 14 1 0.07 -0.12 -0.07 -0.09 0.09 0.04 0.07 -0.05 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 -0.07 -0.13 -0.13 -0.07 -0.09 0.14 0.04 0.07 19 1 0.13 -0.07 0.13 -0.13 0.07 -0.09 0.14 -0.04 0.07 43 44 45 A A A Frequencies -- 1665.6116 3080.9640 3081.7762 Red. masses -- 6.1335 1.0593 1.0595 Frc consts -- 10.0254 5.9245 5.9286 IR Inten -- 0.0735 2.3409 5.3702 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.25 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.19 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 -0.01 0.01 0.04 0.03 -0.02 -0.04 -0.03 8 6 0.03 0.00 0.01 -0.01 0.04 -0.03 -0.02 0.04 -0.03 9 1 -0.44 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.02 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.44 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 -0.01 0.00 -0.12 -0.16 -0.56 0.12 0.17 0.56 14 1 0.01 -0.01 0.00 0.12 -0.16 0.56 0.12 -0.17 0.56 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.01 0.01 -0.06 -0.28 0.25 0.06 0.28 -0.25 19 1 -0.06 -0.01 -0.01 0.06 -0.28 -0.25 0.06 -0.28 -0.25 46 47 48 A A A Frequencies -- 3143.1326 3143.2098 3186.2634 Red. masses -- 1.1066 1.1057 1.0859 Frc consts -- 6.4411 6.4363 6.4954 IR Inten -- 0.5502 0.0775 2.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 6 0.00 -0.03 0.06 0.00 0.03 -0.06 0.00 0.00 0.00 8 6 0.00 0.03 0.06 0.00 0.03 0.06 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.50 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 -0.25 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 -0.25 0.05 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.50 -0.01 13 1 -0.08 -0.11 -0.34 0.08 0.11 0.35 0.00 0.00 0.00 14 1 -0.08 0.11 -0.34 -0.08 0.11 -0.34 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.45 -0.38 -0.10 -0.45 0.38 0.00 0.01 -0.01 19 1 0.10 -0.46 -0.38 0.10 -0.45 -0.38 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 3191.9130 3202.1219 3213.8545 Red. masses -- 1.0892 1.0932 1.0974 Frc consts -- 6.5383 6.6044 6.6786 IR Inten -- 1.9452 22.5929 20.0954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.02 0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.03 -0.01 5 6 0.02 -0.01 0.00 0.04 -0.02 0.00 -0.05 0.03 -0.01 6 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.64 0.01 0.00 0.50 0.01 0.00 0.29 0.00 10 1 -0.25 -0.15 -0.03 0.43 0.25 0.05 0.55 0.32 0.06 11 1 -0.25 0.15 -0.03 -0.43 0.25 -0.05 0.55 -0.32 0.06 12 1 0.00 -0.64 0.01 0.00 0.50 -0.01 0.00 -0.29 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.01 0.00 0.01 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 721.669162702.438283016.26221 X 0.99999 0.00000 0.00505 Y 0.00000 1.00000 0.00000 Z -0.00505 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12002 0.03205 0.02872 Rotational constants (GHZ): 2.50079 0.66782 0.59834 Zero-point vibrational energy 384455.5 (Joules/Mol) 91.88708 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.05 212.16 342.59 354.82 433.72 (Kelvin) 453.70 503.76 621.22 662.70 728.14 758.25 807.70 896.90 988.33 1026.14 1095.97 1124.97 1136.78 1243.13 1269.23 1327.10 1330.06 1379.21 1428.23 1527.88 1585.17 1609.42 1639.80 1643.36 1716.04 1721.35 1762.05 1769.64 1828.01 1912.48 1915.41 1947.88 2121.74 2132.32 2167.32 2202.04 2354.09 2396.44 4432.81 4433.98 4522.26 4522.37 4584.32 4592.45 4607.13 4624.01 Zero-point correction= 0.146431 (Hartree/Particle) Thermal correction to Energy= 0.155227 Thermal correction to Enthalpy= 0.156171 Thermal correction to Gibbs Free Energy= 0.112160 Sum of electronic and zero-point Energies= -858.099500 Sum of electronic and thermal Energies= -858.090705 Sum of electronic and thermal Enthalpies= -858.089761 Sum of electronic and thermal Free Energies= -858.133772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.406 35.180 92.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.154 Vibrational 95.629 29.218 21.210 Vibration 1 0.596 1.975 4.558 Vibration 2 0.617 1.905 2.705 Vibration 3 0.656 1.782 1.817 Vibration 4 0.661 1.768 1.755 Vibration 5 0.693 1.671 1.409 Vibration 6 0.703 1.644 1.334 Vibration 7 0.727 1.575 1.166 Vibration 8 0.793 1.401 0.853 Vibration 9 0.818 1.337 0.764 Vibration 10 0.861 1.237 0.643 Vibration 11 0.882 1.190 0.594 Vibration 12 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.257103D-51 -51.589893 -118.790119 Total V=0 0.580391D+16 15.763721 36.297309 Vib (Bot) 0.345911D-65 -65.461035 -150.729604 Vib (Bot) 1 0.362246D+01 0.559004 1.287153 Vib (Bot) 2 0.137611D+01 0.138653 0.319260 Vib (Bot) 3 0.824176D+00 -0.083980 -0.193371 Vib (Bot) 4 0.792664D+00 -0.100911 -0.232356 Vib (Bot) 5 0.630361D+00 -0.200410 -0.461462 Vib (Bot) 6 0.597781D+00 -0.223458 -0.514530 Vib (Bot) 7 0.526904D+00 -0.278269 -0.640738 Vib (Bot) 8 0.402985D+00 -0.394711 -0.908855 Vib (Bot) 9 0.369094D+00 -0.432863 -0.996704 Vib (Bot) 10 0.322995D+00 -0.490804 -1.130118 Vib (Bot) 11 0.304310D+00 -0.516683 -1.189707 Vib (Bot) 12 0.276486D+00 -0.558328 -1.285597 Vib (V=0) 0.780870D+02 1.892579 4.357824 Vib (V=0) 1 0.415680D+01 0.618760 1.424746 Vib (V=0) 2 0.196413D+01 0.293170 0.675049 Vib (V=0) 3 0.146398D+01 0.165536 0.381162 Vib (V=0) 4 0.143719D+01 0.157513 0.362687 Vib (V=0) 5 0.130458D+01 0.115472 0.265884 Vib (V=0) 6 0.127932D+01 0.106980 0.246330 Vib (V=0) 7 0.122638D+01 0.088625 0.204066 Vib (V=0) 8 0.114218D+01 0.057735 0.132940 Vib (V=0) 9 0.112147D+01 0.049789 0.114644 Vib (V=0) 10 0.109525D+01 0.039514 0.090985 Vib (V=0) 11 0.108532D+01 0.035560 0.081879 Vib (V=0) 12 0.107135D+01 0.029933 0.068922 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.868216D+06 5.938628 13.674196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003894 -0.000004953 0.000000874 2 6 -0.000003918 0.000005051 0.000000820 3 6 -0.000000959 -0.000000396 0.000001263 4 6 0.000001328 -0.000000849 -0.000000231 5 6 0.000001323 0.000000854 -0.000000250 6 6 -0.000000987 0.000000381 0.000001265 7 6 0.000010320 -0.000002281 -0.000003988 8 6 0.000010418 0.000002151 -0.000004052 9 1 0.000000153 0.000000148 0.000000019 10 1 -0.000000179 0.000000452 0.000000789 11 1 -0.000000186 -0.000000454 0.000000789 12 1 0.000000157 -0.000000154 0.000000021 13 1 -0.000003476 0.000001480 -0.000000197 14 1 -0.000003417 -0.000001466 -0.000000204 15 16 -0.000011360 0.000000453 0.000015636 16 8 0.000004319 -0.000000166 0.000002606 17 8 -0.000000606 -0.000000186 -0.000014142 18 1 0.000000493 -0.000001917 -0.000000512 19 1 0.000000472 0.000001853 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015636 RMS 0.000004162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013481 RMS 0.000001899 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 --- 0.00145 0.00689 0.01100 0.01673 0.01753 Eigenvalues --- 0.01971 0.02164 0.02494 0.02750 0.02766 Eigenvalues --- 0.02931 0.03248 0.04519 0.04570 0.05598 Eigenvalues --- 0.05827 0.06438 0.06613 0.07797 0.10253 Eigenvalues --- 0.11129 0.11487 0.11679 0.12423 0.12572 Eigenvalues --- 0.12661 0.15415 0.16278 0.17728 0.19257 Eigenvalues --- 0.19293 0.20862 0.23006 0.27754 0.27813 Eigenvalues --- 0.31031 0.33957 0.33975 0.34786 0.34816 Eigenvalues --- 0.35847 0.35988 0.36090 0.36320 0.38610 Eigenvalues --- 0.41913 0.46009 0.47477 0.51028 0.58454 Eigenvalues --- 0.59821 Angle between quadratic step and forces= 77.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018935 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65766 0.00000 0.00000 0.00002 0.00002 2.65768 R2 2.63794 0.00000 0.00000 0.00000 0.00000 2.63794 R3 2.84787 0.00000 0.00000 -0.00002 -0.00002 2.84785 R4 2.63794 0.00000 0.00000 0.00000 0.00000 2.63794 R5 2.84787 0.00000 0.00000 -0.00002 -0.00002 2.84785 R6 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R7 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R8 2.64094 0.00000 0.00000 0.00000 0.00000 2.64094 R9 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R10 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R13 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R14 3.47755 0.00001 0.00000 0.00005 0.00005 3.47761 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R17 3.47755 0.00001 0.00000 0.00005 0.00005 3.47761 R18 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R19 2.77712 -0.00001 0.00000 -0.00001 -0.00001 2.77712 R20 2.77836 -0.00001 0.00000 -0.00003 -0.00003 2.77834 A1 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A2 2.01210 0.00000 0.00000 -0.00002 -0.00002 2.01208 A3 2.17654 0.00000 0.00000 0.00002 0.00002 2.17656 A4 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A5 2.01210 0.00000 0.00000 -0.00002 -0.00002 2.01208 A6 2.17654 0.00000 0.00000 0.00002 0.00002 2.17656 A7 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A8 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A9 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A10 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A11 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A12 2.09434 0.00000 0.00000 0.00001 0.00001 2.09434 A13 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A14 2.09434 0.00000 0.00000 0.00001 0.00001 2.09434 A15 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A16 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A17 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A18 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A19 1.98335 0.00000 0.00000 0.00003 0.00003 1.98338 A20 1.81767 0.00000 0.00000 -0.00003 -0.00003 1.81764 A21 1.99493 0.00000 0.00000 0.00002 0.00002 1.99494 A22 1.86674 0.00000 0.00000 -0.00008 -0.00008 1.86666 A23 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A24 1.88143 0.00000 0.00000 0.00006 0.00006 1.88149 A25 1.98335 0.00000 0.00000 0.00003 0.00003 1.98338 A26 1.81767 0.00000 0.00000 -0.00003 -0.00003 1.81764 A27 1.99493 0.00000 0.00000 0.00002 0.00002 1.99494 A28 1.86674 0.00000 0.00000 -0.00008 -0.00008 1.86666 A29 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A30 1.88143 0.00000 0.00000 0.00006 0.00006 1.88149 A31 1.64220 0.00000 0.00000 -0.00007 -0.00007 1.64213 A32 1.93339 0.00000 0.00000 -0.00001 -0.00001 1.93338 A33 1.89620 0.00000 0.00000 0.00004 0.00004 1.89624 A34 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A35 1.89620 0.00000 0.00000 0.00005 0.00005 1.89624 A36 2.10579 0.00000 0.00000 -0.00001 -0.00001 2.10578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13356 0.00000 0.00000 0.00004 0.00004 -3.13352 D3 3.13356 0.00000 0.00000 -0.00004 -0.00004 3.13352 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01080 0.00000 0.00000 -0.00002 -0.00002 -0.01081 D6 3.12862 0.00000 0.00000 -0.00001 -0.00001 3.12861 D7 3.13963 0.00000 0.00000 0.00003 0.00003 3.13966 D8 -0.00414 0.00000 0.00000 0.00004 0.00004 -0.00410 D9 1.71969 0.00000 0.00000 -0.00031 -0.00031 1.71938 D10 -0.30515 0.00000 0.00000 -0.00021 -0.00021 -0.30536 D11 -2.35356 0.00000 0.00000 -0.00027 -0.00027 -2.35383 D12 -1.43037 0.00000 0.00000 -0.00035 -0.00035 -1.43072 D13 2.82798 0.00000 0.00000 -0.00025 -0.00025 2.82773 D14 0.77957 0.00000 0.00000 -0.00031 -0.00031 0.77926 D15 0.01080 0.00000 0.00000 0.00002 0.00002 0.01081 D16 -3.12862 0.00000 0.00000 0.00001 0.00001 -3.12861 D17 -3.13963 0.00000 0.00000 -0.00003 -0.00003 -3.13966 D18 0.00414 0.00000 0.00000 -0.00004 -0.00004 0.00410 D19 -1.71968 0.00000 0.00000 0.00030 0.00030 -1.71938 D20 0.30515 0.00000 0.00000 0.00021 0.00021 0.30536 D21 2.35356 0.00000 0.00000 0.00027 0.00027 2.35383 D22 1.43037 0.00000 0.00000 0.00035 0.00035 1.43072 D23 -2.82798 0.00000 0.00000 0.00025 0.00025 -2.82773 D24 -0.77957 0.00000 0.00000 0.00031 0.00031 -0.77926 D25 -0.01082 0.00000 0.00000 -0.00002 -0.00002 -0.01084 D26 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D27 3.12859 0.00000 0.00000 -0.00001 -0.00001 3.12858 D28 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00434 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13293 0.00000 0.00000 0.00002 0.00002 -3.13291 D31 3.13293 0.00000 0.00000 -0.00002 -0.00002 3.13291 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.01082 0.00000 0.00000 0.00002 0.00002 0.01084 D34 -3.12859 0.00000 0.00000 0.00001 0.00001 -3.12858 D35 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D36 0.00435 0.00000 0.00000 -0.00001 -0.00001 0.00434 D37 0.41006 0.00000 0.00000 0.00028 0.00028 0.41034 D38 2.40053 0.00000 0.00000 0.00023 0.00023 2.40077 D39 -1.53157 0.00000 0.00000 0.00025 0.00025 -1.53132 D40 -1.69489 0.00000 0.00000 0.00029 0.00029 -1.69460 D41 0.29558 0.00000 0.00000 0.00024 0.00024 0.29582 D42 2.64666 0.00000 0.00000 0.00026 0.00026 2.64692 D43 2.53549 0.00000 0.00000 0.00031 0.00031 2.53580 D44 -1.75722 0.00000 0.00000 0.00026 0.00026 -1.75696 D45 0.59386 0.00000 0.00000 0.00028 0.00028 0.59414 D46 -0.41006 0.00000 0.00000 -0.00028 -0.00028 -0.41034 D47 -2.40054 0.00000 0.00000 -0.00023 -0.00023 -2.40077 D48 1.53157 0.00000 0.00000 -0.00025 -0.00025 1.53132 D49 1.69489 0.00000 0.00000 -0.00029 -0.00029 1.69460 D50 -0.29558 0.00000 0.00000 -0.00024 -0.00024 -0.29582 D51 -2.64666 0.00000 0.00000 -0.00026 -0.00026 -2.64692 D52 -2.53549 0.00000 0.00000 -0.00030 -0.00030 -2.53580 D53 1.75722 0.00000 0.00000 -0.00026 -0.00026 1.75696 D54 -0.59386 0.00000 0.00000 -0.00028 -0.00028 -0.59414 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.203646D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.507 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3959 -DE/DX = 0.0 ! ! R5 R(2,8) 1.507 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3975 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(7,15) 1.8402 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0953 -DE/DX = 0.0 ! ! R17 R(8,15) 1.8402 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4696 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4702 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0068 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.285 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.7064 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0068 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.285 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.7064 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7532 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0416 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.2051 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2371 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.7644 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9967 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2371 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9967 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.7644 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7532 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0416 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.2051 -DE/DX = 0.0 ! ! A19 A(1,7,13) 113.6376 -DE/DX = 0.0 ! ! A20 A(1,7,15) 104.1448 -DE/DX = 0.0 ! ! A21 A(1,7,18) 114.3009 -DE/DX = 0.0 ! ! A22 A(13,7,15) 106.9562 -DE/DX = 0.0 ! ! A23 A(13,7,18) 109.4533 -DE/DX = 0.0 ! ! A24 A(15,7,18) 107.7981 -DE/DX = 0.0 ! ! A25 A(2,8,14) 113.6376 -DE/DX = 0.0 ! ! A26 A(2,8,15) 104.1448 -DE/DX = 0.0 ! ! A27 A(2,8,19) 114.3009 -DE/DX = 0.0 ! ! A28 A(14,8,15) 106.9562 -DE/DX = 0.0 ! ! A29 A(14,8,19) 109.4533 -DE/DX = 0.0 ! ! A30 A(15,8,19) 107.7981 -DE/DX = 0.0 ! ! A31 A(7,15,8) 94.0914 -DE/DX = 0.0 ! ! A32 A(7,15,16) 110.7748 -DE/DX = 0.0 ! ! A33 A(7,15,17) 108.6443 -DE/DX = 0.0 ! ! A34 A(8,15,16) 110.7747 -DE/DX = 0.0 ! ! A35 A(8,15,17) 108.6442 -DE/DX = 0.0 ! ! A36 A(16,15,17) 120.6528 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5399 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5399 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6186 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.2569 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8875 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.237 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 98.5307 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -17.4841 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -134.8492 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -81.954 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 162.0312 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 44.6661 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.6186 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.2569 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.8874 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.237 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -98.5307 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 17.4841 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 134.8492 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 81.954 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -162.0312 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -44.6661 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.6201 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.8753 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.2552 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2494 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.5035 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.5035 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6201 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.2552 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.8753 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.2494 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 23.4948 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 137.5405 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -87.7523 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -97.1102 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 16.9355 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 151.6427 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 145.273 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -100.6813 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 34.0258 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -23.4948 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -137.5406 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 87.7524 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 97.1102 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -16.9356 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -151.6426 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -145.273 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 100.6812 -DE/DX = 0.0 ! ! 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SHAKESPEARE Job cpu time: 0 days 0 hours 26 minutes 57.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:47:25 2018.