Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2208. 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_DA_TST_B3LYP_OPT .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.01086 0.27172 -0.5924 C -2.13066 1.19743 -0.14286 C -0.58457 -0.60651 0.64608 C -1.56555 -1.55529 0.12419 C -2.71883 -1.13949 -0.45119 H -3.94806 0.55316 -1.06725 H -2.32817 2.26495 -0.24713 H -1.33681 -2.61446 0.2352 H -3.45791 -1.84878 -0.82418 C -0.88538 0.81541 0.51379 C 0.04295 1.76559 0.85102 H 0.86773 1.59237 1.53262 H -0.06663 2.80517 0.56494 C 0.63153 -1.04456 1.10541 H 0.88958 -2.09578 1.12493 H 1.24716 -0.46926 1.78909 S 1.98421 -0.16868 -0.60377 O 1.45901 1.18621 -0.55497 O 3.25523 -0.6505 -0.16654 Add virtual bond connecting atoms O18 and C11 Dist= 3.93D+00. Add virtual bond connecting atoms O18 and H12 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4587 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4611 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4594 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3718 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3543 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0893 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3705 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.0779 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.2074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.1829 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.8779 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 117.9391 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 121.3098 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.6883 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 116.9988 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 117.5107 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 120.4938 calculate D2E/DX2 analytically ! ! A9 A(10,3,14) 121.6145 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6101 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.0021 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3781 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.8247 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 117.6457 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 121.5296 calculate D2E/DX2 analytically ! ! A16 A(2,10,3) 118.1594 calculate D2E/DX2 analytically ! ! A17 A(2,10,11) 120.493 calculate D2E/DX2 analytically ! ! A18 A(3,10,11) 120.9024 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 124.0106 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 122.1128 calculate D2E/DX2 analytically ! ! A21 A(10,11,18) 95.843 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3422 calculate D2E/DX2 analytically ! ! A23 A(13,11,18) 99.0769 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 121.8307 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 123.0005 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 111.6066 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 128.7352 calculate D2E/DX2 analytically ! ! A28 A(11,18,17) 121.9187 calculate D2E/DX2 analytically ! ! A29 A(12,18,17) 107.4557 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 179.4906 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -1.1727 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) -0.3965 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,10) 178.9402 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.2685 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.7794 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) 179.623 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.3291 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,3) 1.6798 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 174.0921 calculate D2E/DX2 analytically ! ! D11 D(7,2,10,3) -178.9562 calculate D2E/DX2 analytically ! ! D12 D(7,2,10,11) -6.5438 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -0.5896 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) -179.4723 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -173.6179 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,8) 7.4995 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,2) -0.7862 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,11) -173.1662 calculate D2E/DX2 analytically ! ! D19 D(14,3,10,2) 172.159 calculate D2E/DX2 analytically ! ! D20 D(14,3,10,11) -0.2209 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) -1.9103 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) -158.8258 calculate D2E/DX2 analytically ! ! D23 D(10,3,14,15) -174.6477 calculate D2E/DX2 analytically ! ! D24 D(10,3,14,16) 28.4367 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,1) 1.1528 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -178.897 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,1) 179.9867 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.0631 calculate D2E/DX2 analytically ! ! D29 D(2,10,11,12) 165.2339 calculate D2E/DX2 analytically ! ! D30 D(2,10,11,13) -5.8178 calculate D2E/DX2 analytically ! ! D31 D(2,10,11,18) -110.3815 calculate D2E/DX2 analytically ! ! D32 D(3,10,11,12) -22.5636 calculate D2E/DX2 analytically ! ! D33 D(3,10,11,13) 166.3846 calculate D2E/DX2 analytically ! ! D34 D(3,10,11,18) 61.8209 calculate D2E/DX2 analytically ! ! D35 D(10,11,18,17) -56.7094 calculate D2E/DX2 analytically ! ! D36 D(13,11,18,17) 179.4083 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,11) -104.2243 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,12) -76.2586 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010860 0.271719 -0.592403 2 6 0 -2.130660 1.197428 -0.142862 3 6 0 -0.584573 -0.606513 0.646077 4 6 0 -1.565552 -1.555289 0.124194 5 6 0 -2.718831 -1.139486 -0.451189 6 1 0 -3.948059 0.553162 -1.067245 7 1 0 -2.328168 2.264954 -0.247132 8 1 0 -1.336814 -2.614455 0.235203 9 1 0 -3.457909 -1.848781 -0.824175 10 6 0 -0.885380 0.815406 0.513794 11 6 0 0.042948 1.765594 0.851016 12 1 0 0.867732 1.592373 1.532618 13 1 0 -0.066634 2.805169 0.564942 14 6 0 0.631533 -1.044556 1.105409 15 1 0 0.889579 -2.095775 1.124925 16 1 0 1.247158 -0.469258 1.789087 17 16 0 1.984213 -0.168678 -0.603772 18 8 0 1.459013 1.186209 -0.554970 19 8 0 3.255233 -0.650504 -0.166541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354170 0.000000 3 C 2.862166 2.503400 0.000000 4 C 2.437290 2.822785 1.461115 0.000000 5 C 1.448006 2.429440 2.458274 1.354256 0.000000 6 H 1.087670 2.138341 3.948842 3.397268 2.180730 7 H 2.135010 1.090639 3.476100 3.913275 3.432851 8 H 3.437639 3.911979 2.183235 1.089255 2.134628 9 H 2.179470 3.391927 3.458458 2.136950 1.090162 10 C 2.457017 1.458719 1.459396 2.496921 2.848568 11 C 3.693354 2.456660 2.462250 3.760825 4.214576 12 H 4.615552 3.457393 2.780332 4.220463 4.925645 13 H 4.052935 2.710354 3.451727 4.631912 4.860759 14 C 4.228732 3.770197 1.371780 2.459840 3.695531 15 H 4.875210 4.644816 2.149493 2.705782 4.052067 16 H 4.934699 4.233193 2.163458 3.444223 4.604032 17 S 5.014462 4.360145 2.890066 3.879878 4.804620 18 O 4.562615 3.613269 2.971971 4.138245 4.782678 19 O 6.347895 5.694142 3.925098 4.913566 6.000797 6 7 8 9 10 6 H 0.000000 7 H 2.495369 0.000000 8 H 4.306828 5.002406 0.000000 9 H 2.463465 4.304894 2.491502 0.000000 10 C 3.456654 2.182163 3.470641 3.937761 0.000000 11 C 4.591062 2.660353 4.633336 5.303392 1.370536 12 H 5.570556 3.719362 4.923486 6.008925 2.171424 13 H 4.775042 2.462891 5.576236 5.923651 2.152236 14 C 5.314677 4.641342 2.663875 4.592778 2.471941 15 H 5.935084 5.590384 2.453051 4.770812 3.463948 16 H 6.016166 4.940148 3.700451 5.556067 2.797222 17 S 5.993973 4.964513 4.208910 5.699826 3.232946 18 O 5.468053 3.949835 4.783939 5.784441 2.603062 19 O 7.358498 6.299266 5.010529 6.850885 4.444820 11 12 13 14 15 11 C 0.000000 12 H 1.083907 0.000000 13 H 1.083772 1.811163 0.000000 14 C 2.882376 2.681733 3.949674 0.000000 15 H 3.962572 3.710677 5.024657 1.082603 0.000000 16 H 2.706411 2.111886 3.734495 1.085070 1.792911 17 S 3.102632 2.985296 3.796792 2.349086 2.810751 18 O 2.077913 2.207398 2.490549 2.901361 3.730646 19 O 4.146291 3.690230 4.848870 2.942267 3.058269 16 17 18 19 16 H 0.000000 17 S 2.521780 0.000000 18 O 2.877509 1.453938 0.000000 19 O 2.808860 1.427872 2.598230 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010860 0.271719 -0.592403 2 6 0 -2.130660 1.197428 -0.142862 3 6 0 -0.584573 -0.606513 0.646077 4 6 0 -1.565552 -1.555289 0.124194 5 6 0 -2.718831 -1.139486 -0.451189 6 1 0 -3.948059 0.553162 -1.067245 7 1 0 -2.328168 2.264954 -0.247132 8 1 0 -1.336814 -2.614455 0.235203 9 1 0 -3.457909 -1.848781 -0.824175 10 6 0 -0.885380 0.815406 0.513794 11 6 0 0.042948 1.765594 0.851016 12 1 0 0.867732 1.592373 1.532618 13 1 0 -0.066634 2.805169 0.564942 14 6 0 0.631533 -1.044556 1.105409 15 1 0 0.889579 -2.095775 1.124925 16 1 0 1.247158 -0.469258 1.789087 17 16 0 1.984213 -0.168678 -0.603772 18 8 0 1.459013 1.186209 -0.554970 19 8 0 3.255233 -0.650504 -0.166541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116653 0.6907821 0.5918961 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 691.7781376871 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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) = -858.172153679 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 2.59D-01 1.36D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 3.23D-02 5.48D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.38D-04 2.63D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 7.04D-07 1.37D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.10D-09 4.55D-06. 52 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.52D-12 1.19D-07. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.54D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 329 with 60 vectors. 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 -- -89.01904 -19.16941 -19.14261 -10.23154 -10.22382 Alpha occ. eigenvalues -- -10.21390 -10.21035 -10.20907 -10.20884 -10.20548 Alpha occ. eigenvalues -- -10.20316 -8.05965 -6.02426 -6.02204 -6.01802 Alpha occ. eigenvalues -- -1.10141 -1.01753 -0.87461 -0.80072 -0.78703 Alpha occ. eigenvalues -- -0.71989 -0.67143 -0.61001 -0.60313 -0.57172 Alpha occ. eigenvalues -- -0.52320 -0.50327 -0.48483 -0.46910 -0.45221 Alpha occ. eigenvalues -- -0.44998 -0.43758 -0.43392 -0.42432 -0.40571 Alpha occ. eigenvalues -- -0.37863 -0.36944 -0.34871 -0.34374 -0.32425 Alpha occ. eigenvalues -- -0.30663 -0.27686 -0.25686 -0.20772 Alpha virt. eigenvalues -- -0.08413 -0.04293 0.00735 0.03726 0.07755 Alpha virt. eigenvalues -- 0.08765 0.09803 0.11072 0.13783 0.14177 Alpha virt. eigenvalues -- 0.15635 0.16394 0.17041 0.18756 0.21066 Alpha virt. eigenvalues -- 0.23449 0.27188 0.30382 0.31020 0.31798 Alpha virt. eigenvalues -- 0.32999 0.35863 0.39790 0.41958 0.46776 Alpha virt. eigenvalues -- 0.47129 0.48064 0.48823 0.50321 0.51443 Alpha virt. eigenvalues -- 0.54614 0.56254 0.56845 0.58372 0.59319 Alpha virt. eigenvalues -- 0.60856 0.61883 0.62875 0.63928 0.64994 Alpha virt. eigenvalues -- 0.65626 0.67649 0.69460 0.71882 0.76629 Alpha virt. eigenvalues -- 0.79873 0.80727 0.81281 0.82407 0.82736 Alpha virt. eigenvalues -- 0.82987 0.85142 0.86341 0.88121 0.90586 Alpha virt. eigenvalues -- 0.92456 0.94014 0.94906 0.96923 1.00181 Alpha virt. eigenvalues -- 1.01087 1.01284 1.04947 1.06773 1.08211 Alpha virt. eigenvalues -- 1.08951 1.11237 1.13807 1.17472 1.17787 Alpha virt. eigenvalues -- 1.19437 1.22743 1.26178 1.28058 1.32988 Alpha virt. eigenvalues -- 1.35595 1.37644 1.41738 1.43425 1.44771 Alpha virt. eigenvalues -- 1.45852 1.47576 1.49705 1.53251 1.62424 Alpha virt. eigenvalues -- 1.67376 1.69848 1.73915 1.78818 1.79600 Alpha virt. eigenvalues -- 1.81268 1.81616 1.85051 1.88332 1.90057 Alpha virt. eigenvalues -- 1.92858 1.94374 1.94949 1.96342 1.97931 Alpha virt. eigenvalues -- 1.99355 2.02841 2.06752 2.07081 2.11119 Alpha virt. eigenvalues -- 2.14989 2.17260 2.19742 2.21785 2.24261 Alpha virt. eigenvalues -- 2.26552 2.28542 2.31705 2.33788 2.34210 Alpha virt. eigenvalues -- 2.38449 2.51413 2.55803 2.59911 2.61395 Alpha virt. eigenvalues -- 2.65060 2.71400 2.75941 2.77735 2.80386 Alpha virt. eigenvalues -- 2.81892 2.83271 2.95458 3.14545 3.36290 Alpha virt. eigenvalues -- 3.76170 3.84863 3.96946 4.06831 4.12286 Alpha virt. eigenvalues -- 4.13469 4.22048 4.28015 4.36843 4.40438 Alpha virt. eigenvalues -- 4.71974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895387 0.567919 -0.036309 -0.026227 0.466978 0.358465 2 C 0.567919 4.997179 -0.017912 -0.058484 -0.023387 -0.036602 3 C -0.036309 -0.017912 4.717388 0.447308 -0.015126 0.000730 4 C -0.026227 -0.058484 0.447308 5.002268 0.564639 0.004460 5 C 0.466978 -0.023387 -0.015126 0.564639 4.880869 -0.041504 6 H 0.358465 -0.036602 0.000730 0.004460 -0.041504 0.582843 7 H -0.042089 0.354967 0.004544 0.000411 0.004548 -0.005610 8 H 0.004463 0.000390 -0.040199 0.356344 -0.043074 -0.000175 9 H -0.041286 0.004458 0.003571 -0.037153 0.356748 -0.004743 10 C -0.016761 0.434966 0.465725 -0.010765 -0.036515 0.003417 11 C 0.008166 -0.076142 -0.058202 0.011628 -0.000476 -0.000200 12 H -0.000198 0.004498 -0.010924 -0.000074 0.000007 0.000002 13 H 0.000149 -0.006141 0.003937 -0.000173 0.000021 -0.000013 14 C -0.000495 0.011946 0.414876 -0.084055 0.008387 0.000007 15 H 0.000017 -0.000155 -0.021702 -0.005225 0.000177 0.000000 16 H 0.000010 -0.000055 -0.020059 0.003818 -0.000199 0.000000 17 S -0.000056 0.000081 -0.041646 -0.001246 0.000362 0.000001 18 O 0.000009 -0.000628 -0.004751 -0.000243 0.000045 0.000000 19 O 0.000000 0.000000 0.002187 0.000014 0.000000 0.000000 7 8 9 10 11 12 1 C -0.042089 0.004463 -0.041286 -0.016761 0.008166 -0.000198 2 C 0.354967 0.000390 0.004458 0.434966 -0.076142 0.004498 3 C 0.004544 -0.040199 0.003571 0.465725 -0.058202 -0.010924 4 C 0.000411 0.356344 -0.037153 -0.010765 0.011628 -0.000074 5 C 0.004548 -0.043074 0.356748 -0.036515 -0.000476 0.000007 6 H -0.005610 -0.000175 -0.004743 0.003417 -0.000200 0.000002 7 H 0.589222 0.000016 -0.000181 -0.041339 -0.008775 -0.000012 8 H 0.000016 0.587297 -0.005654 0.004724 -0.000149 -0.000006 9 H -0.000181 -0.005654 0.581191 0.000772 0.000008 0.000000 10 C -0.041339 0.004724 0.000772 4.681222 0.487913 -0.019912 11 C -0.008775 -0.000149 0.000008 0.487913 5.306609 0.357022 12 H -0.000012 -0.000006 0.000000 -0.019912 0.357022 0.527802 13 H 0.006220 0.000002 0.000000 -0.021312 0.356880 -0.037042 14 C -0.000139 -0.009077 -0.000198 -0.075010 -0.050631 0.005316 15 H 0.000002 0.006323 -0.000014 0.003756 0.000390 -0.000074 16 H -0.000007 -0.000013 0.000002 -0.007045 0.007359 0.006312 17 S 0.000002 0.000047 -0.000001 -0.012090 0.004849 -0.002993 18 O -0.000001 -0.000005 0.000000 -0.020043 -0.007874 -0.013675 19 O 0.000000 0.000002 0.000000 0.000200 -0.000001 0.000043 13 14 15 16 17 18 1 C 0.000149 -0.000495 0.000017 0.000010 -0.000056 0.000009 2 C -0.006141 0.011946 -0.000155 -0.000055 0.000081 -0.000628 3 C 0.003937 0.414876 -0.021702 -0.020059 -0.041646 -0.004751 4 C -0.000173 -0.084055 -0.005225 0.003818 -0.001246 -0.000243 5 C 0.000021 0.008387 0.000177 -0.000199 0.000362 0.000045 6 H -0.000013 0.000007 0.000000 0.000000 0.000001 0.000000 7 H 0.006220 -0.000139 0.000002 -0.000007 0.000002 -0.000001 8 H 0.000002 -0.009077 0.006323 -0.000013 0.000047 -0.000005 9 H 0.000000 -0.000198 -0.000014 0.000002 -0.000001 0.000000 10 C -0.021312 -0.075010 0.003756 -0.007045 -0.012090 -0.020043 11 C 0.356880 -0.050631 0.000390 0.007359 0.004849 -0.007874 12 H -0.037042 0.005316 -0.000074 0.006312 -0.002993 -0.013675 13 H 0.516415 0.000461 0.000001 -0.000148 -0.000348 -0.001082 14 C 0.000461 5.612178 0.358283 0.340430 0.059456 -0.001413 15 H 0.000001 0.358283 0.513977 -0.033100 -0.007679 0.000708 16 H -0.000148 0.340430 -0.033100 0.522003 -0.014440 -0.003765 17 S -0.000348 0.059456 -0.007679 -0.014440 14.945177 0.102261 18 O -0.001082 -0.001413 0.000708 -0.003765 0.102261 8.435128 19 O -0.000004 -0.018941 0.000948 0.002309 0.219517 -0.016697 19 1 C 0.000000 2 C 0.000000 3 C 0.002187 4 C 0.000014 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000002 9 H 0.000000 10 C 0.000200 11 C -0.000001 12 H 0.000043 13 H -0.000004 14 C -0.018941 15 H 0.000948 16 H 0.002309 17 S 0.219517 18 O -0.016697 19 O 8.285725 Mulliken charges: 1 1 C -0.138141 2 C -0.156899 3 C 0.206563 4 C -0.167243 5 C -0.122499 6 H 0.138923 7 H 0.138220 8 H 0.138743 9 H 0.142481 10 C 0.178096 11 C -0.338374 12 H 0.183909 13 H 0.182176 14 C -0.571381 15 H 0.183367 16 H 0.196589 17 S 0.748746 18 O -0.467973 19 O -0.475302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000782 2 C -0.018680 3 C 0.206563 4 C -0.028500 5 C 0.019982 10 C 0.178096 11 C 0.027711 14 C -0.191425 17 S 0.748746 18 O -0.467973 19 O -0.475302 APT charges: 1 1 C -0.416313 2 C -0.614550 3 C -0.338641 4 C -0.629525 5 C -0.381786 6 H 0.766453 7 H 0.554314 8 H 0.502222 9 H 0.743865 10 C -0.383032 11 C -0.683352 12 H 0.420413 13 H 0.590741 14 C -0.878866 15 H 0.541246 16 H 0.439984 17 S -0.016059 18 O -0.337787 19 O 0.120674 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.350140 2 C -0.060236 3 C -0.338641 4 C -0.127304 5 C 0.362079 10 C -0.383032 11 C 0.327802 14 C 0.102364 17 S -0.016059 18 O -0.337787 19 O 0.120674 Electronic spatial extent (au): = 1934.6794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8204 Y= 0.2631 Z= 1.0148 Tot= 3.9616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8615 YY= -63.5620 ZZ= -69.8242 XY= 1.5665 XZ= 4.6831 YZ= 1.4397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7790 YY= 6.5205 ZZ= 0.2584 XY= 1.5665 XZ= 4.6831 YZ= 1.4397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.3971 YYY= 3.8975 ZZZ= -4.3274 XYY= -2.2802 XXY= 7.2047 XXZ= -12.8778 XZZ= 15.9461 YZZ= 1.4600 YYZ= 2.2764 XYZ= 0.2750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1775.3976 YYYY= -519.2513 ZZZZ= -248.6645 XXXY= 42.6464 XXXZ= 38.0086 YYYX= -6.3001 YYYZ= 0.8721 ZZZX= -3.8832 ZZZY= 0.5247 XXYY= -369.1608 XXZZ= -314.8894 YYZZ= -140.5391 XXYZ= 2.6455 YYXZ= 9.4287 ZZXY= 0.4454 N-N= 6.917781376871D+02 E-N=-3.400470766927D+03 KE= 8.528959388587D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 318.545 -24.584 232.597 10.253 2.808 115.275 Calling FoFJK, ICntrl= 100147 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 -0.004259125 -0.015445179 -0.001772046 2 6 0.014880225 0.005915494 0.006055145 3 6 -0.035172809 0.000858486 -0.001471776 4 6 0.019067132 0.004064345 0.008542665 5 6 -0.011360610 0.013424161 -0.005747970 6 1 0.001509100 0.002060063 0.000891825 7 1 -0.000453799 -0.002503543 -0.000199656 8 1 -0.001028386 0.001420974 -0.000908793 9 1 0.003052852 -0.000454965 0.001691811 10 6 -0.022455661 -0.008575751 -0.002295678 11 6 0.008268374 0.009468412 0.010626155 12 1 -0.004798705 -0.000542530 0.002780907 13 1 -0.004651602 0.000864942 0.000243172 14 6 0.019909819 -0.003109668 0.002608987 15 1 -0.003120152 -0.003816573 -0.002092403 16 1 -0.001559988 0.003566032 0.000636710 17 16 -0.048038553 -0.073622472 -0.056927665 18 8 0.002711891 0.065141555 0.001958827 19 8 0.067500000 0.001286217 0.035379784 ------------------------------------------------------------------- Cartesian Forces: Max 0.073622472 RMS 0.020949404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076472339 RMS 0.015884140 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02635 0.00249 0.01192 0.01375 0.01592 Eigenvalues --- 0.01831 0.01981 0.02037 0.02183 0.02220 Eigenvalues --- 0.02628 0.02705 0.02835 0.03217 0.03792 Eigenvalues --- 0.05073 0.08639 0.10890 0.11038 0.11395 Eigenvalues --- 0.11704 0.12312 0.12444 0.12714 0.14400 Eigenvalues --- 0.17359 0.18373 0.18701 0.19644 0.20879 Eigenvalues --- 0.23686 0.28255 0.30777 0.32226 0.35073 Eigenvalues --- 0.35337 0.35549 0.35625 0.35772 0.36249 Eigenvalues --- 0.36322 0.37168 0.37351 0.45691 0.53182 Eigenvalues --- 0.54250 0.54880 0.58631 0.67330 0.76689 Eigenvalues --- 0.98108 Eigenvectors required to have negative eigenvalues: R15 D24 D32 D22 D29 1 0.53734 -0.37540 0.32612 -0.29039 0.28196 D35 D36 D37 D38 R16 1 0.22171 0.19769 -0.18782 -0.14718 0.12364 RFO step: Lambda0=2.017178027D-03 Lambda=-3.95685734D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.05526597 RMS(Int)= 0.00430812 Iteration 2 RMS(Cart)= 0.00657786 RMS(Int)= 0.00010102 Iteration 3 RMS(Cart)= 0.00003470 RMS(Int)= 0.00009497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00556 0.00000 0.00750 0.00749 2.56650 R2 2.73634 -0.01052 0.00000 -0.01602 -0.01602 2.72031 R3 2.05540 -0.00116 0.00000 -0.00218 -0.00218 2.05322 R4 2.06101 -0.00235 0.00000 -0.00475 -0.00475 2.05626 R5 2.75658 -0.01025 0.00000 -0.01654 -0.01654 2.74004 R6 2.76111 -0.01453 0.00000 -0.02413 -0.02412 2.73698 R7 2.75786 -0.00682 0.00000 0.00994 0.00994 2.76780 R8 2.59229 0.01496 0.00000 0.01487 0.01487 2.60716 R9 2.55917 0.00776 0.00000 0.01099 0.01099 2.57016 R10 2.05839 -0.00169 0.00000 -0.00325 -0.00325 2.05514 R11 2.06011 -0.00235 0.00000 -0.00427 -0.00427 2.05584 R12 2.58994 0.01456 0.00000 -0.00058 -0.00058 2.58936 R13 2.04829 -0.00046 0.00000 -0.00883 -0.00874 2.03955 R14 2.04803 0.00124 0.00000 0.00225 0.00225 2.05028 R15 3.92669 0.03141 0.00000 0.22537 0.22536 4.15205 R16 4.17138 -0.00164 0.00000 0.07366 0.07363 4.24501 R17 2.04582 0.00292 0.00000 0.00433 0.00433 2.05015 R18 2.05049 0.00141 0.00000 -0.00147 -0.00147 2.04901 R19 2.74754 0.07516 0.00000 0.05041 0.05041 2.79795 R20 2.69829 0.07048 0.00000 0.05546 0.05546 2.75374 A1 2.09759 -0.00209 0.00000 -0.00318 -0.00318 2.09441 A2 2.12717 -0.00147 0.00000 -0.01137 -0.01137 2.11580 A3 2.05843 0.00356 0.00000 0.01455 0.01455 2.07297 A4 2.11725 -0.00137 0.00000 -0.00578 -0.00578 2.11148 A5 2.12386 0.00068 0.00000 0.00015 0.00014 2.12400 A6 2.04201 0.00069 0.00000 0.00561 0.00561 2.04762 A7 2.05095 0.00285 0.00000 -0.00225 -0.00225 2.04869 A8 2.10301 -0.00088 0.00000 -0.00754 -0.00755 2.09547 A9 2.12257 -0.00218 0.00000 0.01041 0.01041 2.13298 A10 2.12250 -0.00045 0.00000 0.00123 0.00124 2.12374 A11 2.04207 0.00121 0.00000 0.00736 0.00735 2.04943 A12 2.11845 -0.00076 0.00000 -0.00860 -0.00860 2.10985 A13 2.10879 -0.00118 0.00000 0.00191 0.00191 2.11070 A14 2.05331 0.00328 0.00000 0.01368 0.01368 2.06698 A15 2.12109 -0.00210 0.00000 -0.01559 -0.01559 2.10550 A16 2.06227 0.00020 0.00000 0.00210 0.00209 2.06436 A17 2.10300 -0.00860 0.00000 -0.01012 -0.01013 2.09287 A18 2.11015 0.00861 0.00000 0.00883 0.00882 2.11897 A19 2.16439 -0.00167 0.00000 0.00061 0.00052 2.16491 A20 2.13127 -0.01014 0.00000 -0.01825 -0.01845 2.11282 A21 1.67278 0.03889 0.00000 0.02067 0.02075 1.69353 A22 1.97820 0.01007 0.00000 0.02204 0.02186 2.00006 A23 1.72922 -0.01453 0.00000 0.01198 0.01219 1.74141 A24 2.12635 -0.00393 0.00000 -0.01709 -0.01738 2.10897 A25 2.14676 -0.00233 0.00000 -0.00157 -0.00185 2.14491 A26 1.94790 0.00556 0.00000 0.03503 0.03473 1.98264 A27 2.24685 -0.07647 0.00000 -0.14666 -0.14666 2.10020 A28 2.12788 0.02296 0.00000 -0.02129 -0.02128 2.10660 A29 1.87546 0.01330 0.00000 -0.00337 -0.00332 1.87213 D1 3.13270 0.00041 0.00000 0.00074 0.00072 3.13342 D2 -0.02047 -0.00001 0.00000 -0.00191 -0.00192 -0.02239 D3 -0.00692 0.00033 0.00000 0.00142 0.00141 -0.00552 D4 3.12310 -0.00009 0.00000 -0.00124 -0.00124 3.12186 D5 -0.00469 0.00013 0.00000 0.00062 0.00063 -0.00406 D6 3.13774 0.00017 0.00000 0.00076 0.00077 3.13852 D7 3.13501 0.00020 0.00000 -0.00006 -0.00007 3.13494 D8 -0.00574 0.00024 0.00000 0.00008 0.00008 -0.00567 D9 0.02932 -0.00045 0.00000 0.00112 0.00113 0.03045 D10 3.03848 0.00202 0.00000 0.00861 0.00859 3.04707 D11 -3.12338 -0.00087 0.00000 -0.00149 -0.00149 -3.12486 D12 -0.11421 0.00160 0.00000 0.00600 0.00597 -0.10824 D13 -0.01029 -0.00078 0.00000 -0.00226 -0.00227 -0.01256 D14 -3.13238 -0.00092 0.00000 -0.00167 -0.00168 -3.13406 D15 -3.03020 0.00131 0.00000 -0.00865 -0.00864 -3.03884 D16 0.13089 0.00117 0.00000 -0.00807 -0.00805 0.12284 D17 -0.01372 0.00083 0.00000 0.00094 0.00095 -0.01277 D18 -3.02232 -0.00029 0.00000 -0.00507 -0.00512 -3.02744 D19 3.00474 -0.00118 0.00000 0.00607 0.00611 3.01085 D20 -0.00386 -0.00230 0.00000 0.00006 0.00004 -0.00381 D21 -0.03334 -0.00133 0.00000 -0.00022 -0.00017 -0.03351 D22 -2.77203 -0.00039 0.00000 -0.05873 -0.05876 -2.83080 D23 -3.04818 0.00048 0.00000 -0.00592 -0.00588 -3.05406 D24 0.49631 0.00143 0.00000 -0.06443 -0.06447 0.43184 D25 0.02012 0.00027 0.00000 0.00153 0.00154 0.02166 D26 -3.12234 0.00024 0.00000 0.00140 0.00141 -3.12094 D27 3.14136 0.00044 0.00000 0.00110 0.00111 -3.14071 D28 -0.00110 0.00041 0.00000 0.00097 0.00097 -0.00013 D29 2.88388 -0.00650 0.00000 0.05242 0.05242 2.93630 D30 -0.10154 0.00709 0.00000 0.01392 0.01382 -0.08772 D31 -1.92652 0.00115 0.00000 -0.00963 -0.00953 -1.93605 D32 -0.39381 -0.00465 0.00000 0.05955 0.05954 -0.33427 D33 2.90396 0.00894 0.00000 0.02105 0.02094 2.92490 D34 1.07898 0.00300 0.00000 -0.00250 -0.00240 1.07658 D35 -0.98977 -0.01311 0.00000 0.01745 0.01761 -0.97216 D36 3.13127 -0.00939 0.00000 0.02824 0.02817 -3.12375 D37 -1.81906 0.00808 0.00000 0.03449 0.03488 -1.78418 D38 -1.33096 0.00495 0.00000 0.02082 0.02044 -1.31053 Item Value Threshold Converged? Maximum Force 0.076472 0.000450 NO RMS Force 0.015884 0.000300 NO Maximum Displacement 0.260318 0.001800 NO RMS Displacement 0.060431 0.001200 NO Predicted change in Energy=-1.875256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029980 0.275537 -0.580709 2 6 0 -2.138111 1.197417 -0.134348 3 6 0 -0.605879 -0.619722 0.646784 4 6 0 -1.586588 -1.552990 0.132063 5 6 0 -2.745034 -1.128506 -0.440310 6 1 0 -3.963404 0.575473 -1.048977 7 1 0 -2.333837 2.262651 -0.239172 8 1 0 -1.371769 -2.613919 0.236995 9 1 0 -3.478616 -1.844779 -0.804107 10 6 0 -0.900608 0.808788 0.513691 11 6 0 0.023554 1.762924 0.849964 12 1 0 0.874104 1.581467 1.489095 13 1 0 -0.115922 2.801236 0.567831 14 6 0 0.609564 -1.079819 1.109868 15 1 0 0.833716 -2.141214 1.123710 16 1 0 1.256820 -0.491127 1.750326 17 16 0 2.079439 -0.203149 -0.649820 18 8 0 1.555527 1.181201 -0.613663 19 8 0 3.380992 -0.512750 -0.072245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358136 0.000000 3 C 2.860855 2.501979 0.000000 4 C 2.436171 2.817781 1.448350 0.000000 5 C 1.439529 2.423198 2.452880 1.360071 0.000000 6 H 1.086516 2.134258 3.946780 3.402126 2.181386 7 H 2.133047 1.088127 3.475462 3.905805 3.421913 8 H 3.430343 3.905311 2.175163 1.087533 2.133318 9 H 2.178742 3.391237 3.443612 2.131038 1.087905 10 C 2.452813 1.449965 1.464657 2.488815 2.839918 11 C 3.685541 2.441610 2.472746 3.755426 4.205978 12 H 4.607755 3.443326 2.782997 4.209674 4.915762 13 H 4.023684 2.674796 3.456768 4.616496 4.834403 14 C 4.235719 3.779364 1.379651 2.450117 3.695774 15 H 4.865581 4.643375 2.148216 2.680904 4.034748 16 H 4.939448 4.234233 2.168868 3.439665 4.606514 17 S 5.132258 4.473815 3.010921 3.984114 4.916881 18 O 4.674204 3.724643 3.082812 4.231406 4.884631 19 O 6.479235 5.778323 4.052602 5.079438 6.167886 6 7 8 9 10 6 H 0.000000 7 H 2.481500 0.000000 8 H 4.306102 4.993320 0.000000 9 H 2.480443 4.301239 2.472705 0.000000 10 C 3.446315 2.175929 3.466046 3.927357 0.000000 11 C 4.572947 2.644473 4.634588 5.293077 1.370230 12 H 5.554756 3.706994 4.920667 5.995340 2.167498 13 H 4.729821 2.420842 5.568707 5.897065 2.142081 14 C 5.320962 4.653561 2.653497 4.578392 2.490559 15 H 5.925649 5.593289 2.423609 4.732923 3.475992 16 H 6.018677 4.943098 3.702148 5.548139 2.805983 17 S 6.105860 5.072061 4.302219 5.797476 3.355362 18 O 5.569112 4.054248 4.867814 5.876684 2.728043 19 O 7.488550 6.355311 5.205697 7.025962 4.519058 11 12 13 14 15 11 C 0.000000 12 H 1.079282 0.000000 13 H 1.084962 1.821184 0.000000 14 C 2.914129 2.701155 3.985313 0.000000 15 H 3.996698 3.740788 5.063460 1.084894 0.000000 16 H 2.722562 2.123761 3.757974 1.084290 1.815062 17 S 3.215814 3.035233 3.915177 2.454706 2.907461 18 O 2.197168 2.246361 2.610399 2.996267 3.818104 19 O 4.159513 3.620499 4.860103 3.065905 3.251280 16 17 18 19 16 H 0.000000 17 S 2.553494 0.000000 18 O 2.911074 1.480613 0.000000 19 O 2.798989 1.457218 2.548514 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.048577 0.311254 -0.594007 2 6 0 -2.151624 1.216836 -0.125043 3 6 0 -0.641256 -0.627873 0.633730 4 6 0 -1.626668 -1.542806 0.095606 5 6 0 -2.777224 -1.097613 -0.476947 6 1 0 -3.975973 0.628012 -1.063176 7 1 0 -2.337050 2.285514 -0.212022 8 1 0 -1.422112 -2.607355 0.182899 9 1 0 -3.514635 -1.800549 -0.858580 10 6 0 -0.922224 0.805415 0.524347 11 6 0 0.008081 1.744926 0.884045 12 1 0 0.852473 1.544313 1.525610 13 1 0 -0.120099 2.789355 0.619691 14 6 0 0.566739 -1.107231 1.096763 15 1 0 0.781262 -2.170698 1.093040 16 1 0 1.214749 -0.536026 1.752121 17 16 0 2.056702 -0.212552 -0.636773 18 8 0 1.544985 1.175633 -0.579299 19 8 0 3.351350 -0.544280 -0.055974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104541 0.6577716 0.5697065 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 682.4193494328 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= 4.66D-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_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006318 0.005105 0.002810 Ang= -0.98 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) = -858.191209440 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0065 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 -0.001900991 -0.006400419 -0.000505846 2 6 0.006066090 0.002394510 0.002243068 3 6 -0.014562230 0.000764862 0.000456092 4 6 0.007600588 0.001534680 0.003177601 5 6 -0.004607814 0.005519066 -0.002230287 6 1 0.000624519 0.001045753 0.000339079 7 1 -0.000328013 -0.000891231 -0.000234813 8 1 -0.000536733 0.000406809 -0.000604234 9 1 0.001275275 -0.000450029 0.000683196 10 6 -0.009532396 -0.004284159 -0.000922402 11 6 0.002403468 0.005521492 0.005453176 12 1 -0.001504170 -0.000482962 0.003264340 13 1 -0.002463497 0.000320912 0.000867246 14 6 0.009444621 -0.000979068 -0.000573426 15 1 -0.001955140 -0.001427384 -0.000454715 16 1 -0.000996551 0.001628686 0.000428321 17 16 -0.013338938 -0.029930722 -0.022850909 18 8 0.000644450 0.023423640 -0.004826395 19 8 0.023667461 0.002285563 0.016290910 ------------------------------------------------------------------- Cartesian Forces: Max 0.029930722 RMS 0.008093121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029662201 RMS 0.006117501 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02192 0.00274 0.01194 0.01371 0.01591 Eigenvalues --- 0.01833 0.01986 0.02036 0.02183 0.02225 Eigenvalues --- 0.02627 0.02704 0.02834 0.03167 0.03794 Eigenvalues --- 0.05055 0.08657 0.10884 0.11018 0.11381 Eigenvalues --- 0.11703 0.12312 0.12445 0.12712 0.14397 Eigenvalues --- 0.17357 0.18319 0.18692 0.19618 0.20779 Eigenvalues --- 0.23671 0.28378 0.31351 0.32245 0.35087 Eigenvalues --- 0.35336 0.35537 0.35625 0.35770 0.36249 Eigenvalues --- 0.36321 0.37167 0.37350 0.45602 0.53182 Eigenvalues --- 0.54245 0.54866 0.58520 0.66921 0.76508 Eigenvalues --- 0.96315 Eigenvectors required to have negative eigenvalues: R15 D24 D32 D22 D29 1 0.52470 -0.37782 0.31866 -0.29002 0.27192 D35 D36 D37 D38 A29 1 0.24160 0.21175 -0.20653 -0.16616 0.13272 RFO step: Lambda0=3.987126275D-04 Lambda=-9.96557120D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.05098087 RMS(Int)= 0.00540246 Iteration 2 RMS(Cart)= 0.01118209 RMS(Int)= 0.00020213 Iteration 3 RMS(Cart)= 0.00005669 RMS(Int)= 0.00019614 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56650 0.00237 0.00000 0.00178 0.00179 2.56829 R2 2.72031 -0.00412 0.00000 -0.00502 -0.00502 2.71529 R3 2.05322 -0.00039 0.00000 -0.00075 -0.00075 2.05247 R4 2.05626 -0.00079 0.00000 -0.00199 -0.00199 2.05428 R5 2.74004 -0.00382 0.00000 -0.00219 -0.00219 2.73785 R6 2.73698 -0.00541 0.00000 -0.00896 -0.00897 2.72802 R7 2.76780 -0.00350 0.00000 0.00712 0.00711 2.77492 R8 2.60716 0.00578 0.00000 0.00512 0.00512 2.61228 R9 2.57016 0.00305 0.00000 0.00405 0.00405 2.57421 R10 2.05514 -0.00056 0.00000 -0.00117 -0.00117 2.05396 R11 2.05584 -0.00079 0.00000 -0.00172 -0.00172 2.05412 R12 2.58936 0.00670 0.00000 -0.00474 -0.00474 2.58462 R13 2.03955 0.00051 0.00000 -0.00097 -0.00102 2.03853 R14 2.05028 0.00040 0.00000 0.00125 0.00125 2.05153 R15 4.15205 0.01583 0.00000 0.24751 0.24735 4.39939 R16 4.24501 0.00066 0.00000 0.12804 0.12823 4.37324 R17 2.05015 0.00099 0.00000 0.00164 0.00164 2.05179 R18 2.04901 0.00054 0.00000 -0.00090 -0.00090 2.04811 R19 2.79795 0.02966 0.00000 0.01926 0.01926 2.81722 R20 2.75374 0.02711 0.00000 0.02886 0.02886 2.78261 A1 2.09441 -0.00083 0.00000 -0.00027 -0.00028 2.09413 A2 2.11580 -0.00082 0.00000 -0.00804 -0.00804 2.10776 A3 2.07297 0.00165 0.00000 0.00830 0.00830 2.08127 A4 2.11148 -0.00072 0.00000 -0.00409 -0.00408 2.10739 A5 2.12400 0.00026 0.00000 0.00087 0.00087 2.12487 A6 2.04762 0.00046 0.00000 0.00323 0.00323 2.05085 A7 2.04869 0.00133 0.00000 0.00003 0.00001 2.04871 A8 2.09547 0.00019 0.00000 -0.00344 -0.00344 2.09203 A9 2.13298 -0.00164 0.00000 0.00421 0.00421 2.13719 A10 2.12374 -0.00024 0.00000 0.00123 0.00122 2.12495 A11 2.04943 0.00078 0.00000 0.00504 0.00505 2.05447 A12 2.10985 -0.00053 0.00000 -0.00632 -0.00631 2.10353 A13 2.11070 -0.00056 0.00000 0.00002 0.00001 2.11071 A14 2.06698 0.00161 0.00000 0.00897 0.00897 2.07595 A15 2.10550 -0.00105 0.00000 -0.00898 -0.00898 2.09652 A16 2.06436 0.00005 0.00000 -0.00185 -0.00187 2.06248 A17 2.09287 -0.00307 0.00000 -0.00810 -0.00811 2.08476 A18 2.11897 0.00310 0.00000 0.01105 0.01104 2.13001 A19 2.16491 -0.00053 0.00000 0.00534 0.00478 2.16969 A20 2.11282 -0.00460 0.00000 -0.01509 -0.01512 2.09770 A21 1.69353 0.01590 0.00000 -0.02353 -0.02324 1.67029 A22 2.00006 0.00457 0.00000 0.01343 0.01342 2.01348 A23 1.74141 -0.00459 0.00000 0.04178 0.04175 1.78316 A24 2.10897 -0.00196 0.00000 -0.01201 -0.01201 2.09696 A25 2.14491 -0.00125 0.00000 -0.00750 -0.00750 2.13741 A26 1.98264 0.00272 0.00000 0.01928 0.01927 2.00191 A27 2.10020 -0.02505 0.00000 -0.04400 -0.04400 2.05619 A28 2.10660 0.00839 0.00000 -0.03645 -0.03735 2.06925 A29 1.87213 0.00419 0.00000 -0.05624 -0.05532 1.81681 D1 3.13342 0.00011 0.00000 -0.00388 -0.00389 3.12953 D2 -0.02239 -0.00018 0.00000 -0.00221 -0.00221 -0.02460 D3 -0.00552 0.00017 0.00000 0.00024 0.00022 -0.00529 D4 3.12186 -0.00012 0.00000 0.00192 0.00190 3.12376 D5 -0.00406 0.00004 0.00000 0.00371 0.00372 -0.00034 D6 3.13852 0.00018 0.00000 0.00370 0.00372 -3.14095 D7 3.13494 -0.00002 0.00000 -0.00034 -0.00035 3.13459 D8 -0.00567 0.00012 0.00000 -0.00035 -0.00036 -0.00602 D9 0.03045 0.00005 0.00000 -0.00588 -0.00587 0.02458 D10 3.04707 0.00094 0.00000 0.00468 0.00463 3.05170 D11 -3.12486 -0.00024 0.00000 -0.00432 -0.00430 -3.12917 D12 -0.10824 0.00065 0.00000 0.00624 0.00620 -0.10204 D13 -0.01256 -0.00040 0.00000 -0.01109 -0.01110 -0.02366 D14 -3.13406 -0.00053 0.00000 -0.00834 -0.00834 3.14079 D15 -3.03884 0.00083 0.00000 -0.01905 -0.01905 -3.05789 D16 0.12284 0.00069 0.00000 -0.01630 -0.01629 0.10656 D17 -0.01277 0.00024 0.00000 0.01216 0.01217 -0.00061 D18 -3.02744 -0.00021 0.00000 0.00289 0.00284 -3.02460 D19 3.01085 -0.00088 0.00000 0.01976 0.01979 3.03064 D20 -0.00381 -0.00132 0.00000 0.01049 0.01047 0.00665 D21 -0.03351 -0.00127 0.00000 -0.01614 -0.01614 -0.04965 D22 -2.83080 -0.00003 0.00000 -0.01894 -0.01894 -2.84974 D23 -3.05406 -0.00019 0.00000 -0.02418 -0.02419 -3.07825 D24 0.43184 0.00105 0.00000 -0.02699 -0.02699 0.40485 D25 0.02166 0.00025 0.00000 0.00324 0.00325 0.02491 D26 -3.12094 0.00011 0.00000 0.00326 0.00326 -3.11767 D27 -3.14071 0.00041 0.00000 0.00053 0.00054 -3.14017 D28 -0.00013 0.00027 0.00000 0.00055 0.00056 0.00043 D29 2.93630 -0.00283 0.00000 0.06278 0.06292 2.99921 D30 -0.08772 0.00302 0.00000 0.02192 0.02192 -0.06580 D31 -1.93605 -0.00058 0.00000 -0.00836 -0.00852 -1.94457 D32 -0.33427 -0.00215 0.00000 0.07268 0.07283 -0.26144 D33 2.92490 0.00370 0.00000 0.03181 0.03183 2.95673 D34 1.07658 0.00010 0.00000 0.00154 0.00139 1.07797 D35 -0.97216 -0.00612 0.00000 -0.09944 -0.09994 -1.07210 D36 -3.12375 -0.00466 0.00000 -0.08777 -0.08779 3.07164 D37 -1.78418 0.00527 0.00000 0.12873 0.12807 -1.65611 D38 -1.31053 0.00331 0.00000 0.08018 0.08084 -1.22968 Item Value Threshold Converged? Maximum Force 0.029662 0.000450 NO RMS Force 0.006118 0.000300 NO Maximum Displacement 0.263490 0.001800 NO RMS Displacement 0.058481 0.001200 NO Predicted change in Energy=-5.226962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.048597 0.282313 -0.558086 2 6 0 -2.150096 1.200724 -0.115005 3 6 0 -0.612957 -0.626076 0.636081 4 6 0 -1.594324 -1.550289 0.119611 5 6 0 -2.761221 -1.120251 -0.436313 6 1 0 -3.984646 0.594784 -1.011773 7 1 0 -2.349899 2.264948 -0.211126 8 1 0 -1.383228 -2.612900 0.207209 9 1 0 -3.491559 -1.840105 -0.796831 10 6 0 -0.905032 0.807734 0.513027 11 6 0 0.012222 1.766239 0.845554 12 1 0 0.902835 1.580599 1.425239 13 1 0 -0.164998 2.805157 0.585133 14 6 0 0.599941 -1.098746 1.101249 15 1 0 0.797581 -2.166171 1.121740 16 1 0 1.253213 -0.505029 1.730050 17 16 0 2.176100 -0.243671 -0.650667 18 8 0 1.597446 1.127642 -0.735303 19 8 0 3.451190 -0.408183 0.067187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359082 0.000000 3 C 2.860690 2.502823 0.000000 4 C 2.435696 2.816381 1.443605 0.000000 5 C 1.436871 2.421494 2.451382 1.362216 0.000000 6 H 1.086121 2.130007 3.946417 3.405144 2.183865 7 H 2.130586 1.087076 3.477463 3.903372 3.417523 8 H 3.426571 3.903285 2.173642 1.086911 2.130959 9 H 2.181255 3.392794 3.437071 2.126819 1.086995 10 C 2.453206 1.448809 1.468422 2.488006 2.839685 11 C 3.679790 2.432714 2.481512 3.755975 4.203212 12 H 4.607921 3.440500 2.791023 4.212236 4.917852 13 H 3.998354 2.646699 3.460726 4.607559 4.815865 14 C 4.239404 3.785437 1.382360 2.445875 3.696210 15 H 4.859010 4.642663 2.144149 2.665480 4.023251 16 H 4.935691 4.230406 2.166567 3.434320 4.602967 17 S 5.251922 4.592296 3.095286 4.064072 5.019111 18 O 4.725643 3.799234 3.137213 4.253186 4.913288 19 O 6.566200 5.830624 4.109550 5.173429 6.273324 6 7 8 9 10 6 H 0.000000 7 H 2.470401 0.000000 8 H 4.306104 4.990276 0.000000 9 H 2.493596 4.300918 2.459750 0.000000 10 C 3.443020 2.176122 3.467411 3.926437 0.000000 11 C 4.560364 2.635317 4.640218 5.289578 1.367721 12 H 5.549624 3.704903 4.929007 5.995791 2.167449 13 H 4.693141 2.387394 5.566171 5.878291 2.131326 14 C 5.324598 4.662437 2.650458 4.570853 2.499123 15 H 5.919835 5.596247 2.406629 4.709985 3.480451 16 H 6.013514 4.941999 3.703105 5.538991 2.804018 17 S 6.228017 5.193364 4.360965 5.890020 3.457313 18 O 5.614279 4.141227 4.874875 5.891459 2.814795 19 O 7.580353 6.393412 5.315259 7.141337 4.544656 11 12 13 14 15 11 C 0.000000 12 H 1.078744 0.000000 13 H 1.085623 1.829095 0.000000 14 C 2.935803 2.715806 4.011480 0.000000 15 H 4.019568 3.760515 5.092015 1.085762 0.000000 16 H 2.735151 2.136707 3.778821 1.083816 1.826756 17 S 3.310708 3.042786 4.037733 2.506919 2.955969 18 O 2.328058 2.314217 2.768360 3.053645 3.864920 19 O 4.142520 3.506233 4.865248 3.110592 3.353244 16 17 18 19 16 H 0.000000 17 S 2.566679 0.000000 18 O 2.976924 1.490806 0.000000 19 O 2.757824 1.472492 2.537542 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088011 0.327103 -0.568123 2 6 0 -2.184337 1.223937 -0.092554 3 6 0 -0.668357 -0.637964 0.614023 4 6 0 -1.654463 -1.537692 0.064407 5 6 0 -2.813852 -1.080973 -0.485917 6 1 0 -4.018274 0.661219 -1.018272 7 1 0 -2.374088 2.292288 -0.158537 8 1 0 -1.453350 -2.604282 0.121989 9 1 0 -3.548157 -1.783291 -0.872057 10 6 0 -0.946930 0.801424 0.531427 11 6 0 -0.023427 1.741414 0.897791 12 1 0 0.861702 1.530775 1.477332 13 1 0 -0.189745 2.789098 0.666979 14 6 0 0.537247 -1.135042 1.072665 15 1 0 0.725301 -2.204350 1.062944 16 1 0 1.191621 -0.565992 1.722767 17 16 0 2.132323 -0.243103 -0.643382 18 8 0 1.566386 1.135276 -0.691216 19 8 0 3.401189 -0.440159 0.077299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0173609 0.6351806 0.5547844 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.4695665564 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= 4.65D-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_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000083 0.002952 -0.000529 Ang= 0.34 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -858.196694337 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725176 -0.002059660 -0.000178090 2 6 0.002012816 0.000561677 0.001059810 3 6 -0.004611678 0.000471199 0.000520669 4 6 0.002235365 0.000526563 0.000849261 5 6 -0.001422328 0.001798241 -0.000541527 6 1 0.000191801 0.000305877 0.000055253 7 1 -0.000115465 -0.000200251 -0.000120222 8 1 -0.000093627 0.000099876 -0.000281161 9 1 0.000347629 -0.000154700 0.000163143 10 6 -0.004476622 -0.002622444 -0.000906626 11 6 0.000415231 0.004083597 0.002309138 12 1 -0.000428132 -0.000430627 0.002465275 13 1 -0.000862254 0.000214473 0.001243781 14 6 0.003228194 0.000046199 -0.000197246 15 1 -0.000660950 -0.000373278 -0.000044481 16 1 -0.000392561 0.000491892 0.000354048 17 16 -0.001134171 -0.010189809 -0.008071947 18 8 0.000687547 0.005919240 -0.004980225 19 8 0.005804382 0.001511935 0.006301147 ------------------------------------------------------------------- Cartesian Forces: Max 0.010189809 RMS 0.002716420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009694964 RMS 0.002138652 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02215 0.00650 0.01211 0.01364 0.01589 Eigenvalues --- 0.01831 0.01941 0.02034 0.02184 0.02218 Eigenvalues --- 0.02627 0.02705 0.02833 0.03061 0.03789 Eigenvalues --- 0.04986 0.08661 0.10820 0.11005 0.11374 Eigenvalues --- 0.11703 0.12311 0.12444 0.12710 0.14298 Eigenvalues --- 0.17349 0.18298 0.18684 0.19603 0.20757 Eigenvalues --- 0.23663 0.28290 0.31299 0.32243 0.35081 Eigenvalues --- 0.35330 0.35471 0.35620 0.35766 0.36246 Eigenvalues --- 0.36320 0.37165 0.37350 0.45497 0.53173 Eigenvalues --- 0.54242 0.54861 0.58513 0.66803 0.76500 Eigenvalues --- 0.95878 Eigenvectors required to have negative eigenvalues: R15 D24 D32 D22 D29 1 0.53429 -0.37322 0.30955 -0.28609 0.26213 D35 D36 D37 D38 A29 1 0.25318 0.22096 -0.20801 -0.16454 0.13673 RFO step: Lambda0=8.049159467D-07 Lambda=-3.39393602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06619313 RMS(Int)= 0.00512284 Iteration 2 RMS(Cart)= 0.00810798 RMS(Int)= 0.00028607 Iteration 3 RMS(Cart)= 0.00008128 RMS(Int)= 0.00028392 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56829 0.00086 0.00000 0.00084 0.00084 2.56914 R2 2.71529 -0.00127 0.00000 -0.00224 -0.00222 2.71307 R3 2.05247 -0.00010 0.00000 -0.00023 -0.00023 2.05224 R4 2.05428 -0.00016 0.00000 -0.00060 -0.00060 2.05368 R5 2.73785 -0.00138 0.00000 -0.00131 -0.00131 2.73654 R6 2.72802 -0.00158 0.00000 -0.00417 -0.00417 2.72384 R7 2.77492 -0.00177 0.00000 0.00181 0.00180 2.77672 R8 2.61228 0.00189 0.00000 0.00414 0.00414 2.61642 R9 2.57421 0.00102 0.00000 0.00204 0.00204 2.57626 R10 2.05396 -0.00014 0.00000 -0.00032 -0.00032 2.05364 R11 2.05412 -0.00019 0.00000 -0.00055 -0.00055 2.05357 R12 2.58462 0.00360 0.00000 0.00287 0.00287 2.58749 R13 2.03853 0.00053 0.00000 0.00331 0.00352 2.04205 R14 2.05153 0.00005 0.00000 0.00032 0.00032 2.05185 R15 4.39939 0.00780 0.00000 0.21608 0.21597 4.61536 R16 4.37324 0.00144 0.00000 0.15575 0.15577 4.52900 R17 2.05179 0.00025 0.00000 0.00075 0.00075 2.05254 R18 2.04811 0.00024 0.00000 -0.00029 -0.00029 2.04782 R19 2.81722 0.00969 0.00000 0.00914 0.00914 2.82636 R20 2.78261 0.00793 0.00000 0.01534 0.01534 2.79795 A1 2.09413 -0.00035 0.00000 -0.00003 -0.00004 2.09409 A2 2.10776 -0.00018 0.00000 -0.00329 -0.00328 2.10448 A3 2.08127 0.00053 0.00000 0.00328 0.00329 2.08456 A4 2.10739 -0.00018 0.00000 -0.00180 -0.00180 2.10560 A5 2.12487 -0.00003 0.00000 -0.00004 -0.00008 2.12480 A6 2.05085 0.00022 0.00000 0.00193 0.00193 2.05278 A7 2.04871 0.00038 0.00000 -0.00019 -0.00026 2.04845 A8 2.09203 0.00072 0.00000 0.00015 0.00015 2.09218 A9 2.13719 -0.00114 0.00000 0.00126 0.00127 2.13845 A10 2.12495 -0.00015 0.00000 0.00049 0.00045 2.12540 A11 2.05447 0.00026 0.00000 0.00206 0.00207 2.05654 A12 2.10353 -0.00011 0.00000 -0.00264 -0.00262 2.10091 A13 2.11071 -0.00017 0.00000 -0.00021 -0.00023 2.11049 A14 2.07595 0.00046 0.00000 0.00360 0.00361 2.07956 A15 2.09652 -0.00030 0.00000 -0.00339 -0.00338 2.09314 A16 2.06248 0.00031 0.00000 -0.00004 -0.00012 2.06237 A17 2.08476 -0.00015 0.00000 -0.00118 -0.00118 2.08358 A18 2.13001 -0.00013 0.00000 0.00252 0.00252 2.13253 A19 2.16969 -0.00093 0.00000 -0.00576 -0.00623 2.16346 A20 2.09770 -0.00106 0.00000 -0.00304 -0.00281 2.09489 A21 1.67029 0.00587 0.00000 -0.03558 -0.03538 1.63491 A22 2.01348 0.00183 0.00000 0.00865 0.00887 2.02235 A23 1.78316 -0.00131 0.00000 0.06101 0.06096 1.84412 A24 2.09696 -0.00060 0.00000 -0.00759 -0.00771 2.08925 A25 2.13741 -0.00047 0.00000 -0.00644 -0.00656 2.13086 A26 2.00191 0.00084 0.00000 0.00640 0.00627 2.00819 A27 2.05619 -0.00780 0.00000 -0.01687 -0.01687 2.03932 A28 2.06925 0.00300 0.00000 -0.04562 -0.04729 2.02196 A29 1.81681 0.00152 0.00000 -0.08682 -0.08506 1.73175 D1 3.12953 -0.00005 0.00000 -0.00662 -0.00662 3.12292 D2 -0.02460 -0.00005 0.00000 0.00121 0.00121 -0.02339 D3 -0.00529 0.00004 0.00000 -0.00194 -0.00194 -0.00723 D4 3.12376 0.00003 0.00000 0.00589 0.00588 3.12965 D5 -0.00034 0.00007 0.00000 0.00625 0.00626 0.00592 D6 -3.14095 0.00011 0.00000 0.00515 0.00516 -3.13579 D7 3.13459 -0.00002 0.00000 0.00162 0.00162 3.13621 D8 -0.00602 0.00002 0.00000 0.00052 0.00051 -0.00551 D9 0.02458 -0.00011 0.00000 -0.01696 -0.01696 0.00761 D10 3.05170 0.00021 0.00000 -0.00430 -0.00431 3.04739 D11 -3.12917 -0.00012 0.00000 -0.00940 -0.00939 -3.13855 D12 -0.10204 0.00020 0.00000 0.00327 0.00327 -0.09877 D13 -0.02366 -0.00028 0.00000 -0.01853 -0.01854 -0.04219 D14 3.14079 -0.00028 0.00000 -0.01377 -0.01376 3.12703 D15 -3.05789 0.00009 0.00000 -0.03105 -0.03105 -3.08894 D16 0.10656 0.00009 0.00000 -0.02628 -0.02627 0.08028 D17 -0.00061 0.00027 0.00000 0.02490 0.02491 0.02430 D18 -3.02460 -0.00006 0.00000 0.01215 0.01214 -3.01246 D19 3.03064 0.00002 0.00000 0.03768 0.03769 3.06833 D20 0.00665 -0.00031 0.00000 0.02493 0.02493 0.03158 D21 -0.04965 -0.00045 0.00000 -0.01193 -0.01191 -0.06156 D22 -2.84974 0.00022 0.00000 0.01383 0.01381 -2.83593 D23 -3.07825 -0.00017 0.00000 -0.02500 -0.02498 -3.10323 D24 0.40485 0.00050 0.00000 0.00075 0.00073 0.40558 D25 0.02491 0.00010 0.00000 0.00296 0.00297 0.02787 D26 -3.11767 0.00006 0.00000 0.00408 0.00408 -3.11359 D27 -3.14017 0.00011 0.00000 -0.00187 -0.00186 3.14115 D28 0.00043 0.00007 0.00000 -0.00075 -0.00075 -0.00032 D29 2.99921 -0.00097 0.00000 0.03267 0.03268 3.03190 D30 -0.06580 0.00153 0.00000 0.03493 0.03496 -0.03084 D31 -1.94457 -0.00037 0.00000 -0.01410 -0.01414 -1.95871 D32 -0.26144 -0.00061 0.00000 0.04566 0.04567 -0.21577 D33 2.95673 0.00189 0.00000 0.04792 0.04795 3.00468 D34 1.07797 -0.00001 0.00000 -0.00111 -0.00115 1.07682 D35 -1.07210 -0.00180 0.00000 -0.16023 -0.16091 -1.23301 D36 3.07164 -0.00222 0.00000 -0.16128 -0.16126 2.91038 D37 -1.65611 0.00330 0.00000 0.18431 0.18399 -1.47212 D38 -1.22968 0.00217 0.00000 0.11981 0.12014 -1.10955 Item Value Threshold Converged? Maximum Force 0.009695 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.307893 0.001800 NO RMS Displacement 0.068433 0.001200 NO Predicted change in Energy=-2.036231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.069291 0.290599 -0.529427 2 6 0 -2.163107 1.204786 -0.091926 3 6 0 -0.615320 -0.630635 0.615473 4 6 0 -1.599203 -1.547392 0.096673 5 6 0 -2.776640 -1.111762 -0.434787 6 1 0 -4.012645 0.610973 -0.961672 7 1 0 -2.366193 2.269220 -0.174283 8 1 0 -1.387075 -2.611076 0.164367 9 1 0 -3.508395 -1.830594 -0.793589 10 6 0 -0.904031 0.805600 0.501722 11 6 0 0.020219 1.763073 0.823949 12 1 0 0.938436 1.560671 1.356508 13 1 0 -0.181757 2.807798 0.607858 14 6 0 0.593479 -1.111723 1.089117 15 1 0 0.771433 -2.182746 1.120457 16 1 0 1.237057 -0.520540 1.729922 17 16 0 2.278171 -0.280358 -0.629819 18 8 0 1.605573 1.031174 -0.883685 19 8 0 3.483260 -0.258351 0.230117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359528 0.000000 3 C 2.860322 2.502964 0.000000 4 C 2.435441 2.815678 1.441396 0.000000 5 C 1.435694 2.420821 2.450679 1.363297 0.000000 6 H 1.085997 2.128347 3.945984 3.406367 2.184750 7 H 2.129651 1.086759 3.478279 3.902335 3.415752 8 H 3.425043 3.902399 2.172843 1.086740 2.130215 9 H 2.182213 3.393474 3.434420 2.125508 1.086704 10 C 2.452926 1.448115 1.469376 2.486745 2.839012 11 C 3.680337 2.432575 2.485400 3.756413 4.203750 12 H 4.607788 3.441538 2.786596 4.205574 4.914511 13 H 3.995943 2.642932 3.465668 4.608486 4.814922 14 C 4.242885 3.789438 1.384550 2.445937 3.698646 15 H 4.857027 4.642927 2.141761 2.659271 4.019279 16 H 4.930237 4.225754 2.164583 3.430204 4.598398 17 S 5.378795 4.713803 3.169501 4.143332 5.126440 18 O 4.746400 3.854864 3.153007 4.228558 4.898722 19 O 6.619228 5.841741 4.133455 5.245080 6.352696 6 7 8 9 10 6 H 0.000000 7 H 2.465880 0.000000 8 H 4.306179 4.989052 0.000000 9 H 2.498753 4.300772 2.454961 0.000000 10 C 3.441348 2.176484 3.467105 3.925565 0.000000 11 C 4.558483 2.635832 4.642058 5.289801 1.369242 12 H 5.548791 3.710247 4.922669 5.991486 2.166905 13 H 4.686700 2.381925 5.568991 5.877521 2.131136 14 C 5.328207 4.667612 2.650626 4.570200 2.502738 15 H 5.918405 5.598307 2.399319 4.701543 3.481411 16 H 6.007026 4.938843 3.702347 5.532058 2.802032 17 S 6.362308 5.317704 4.415542 5.992863 3.547690 18 O 5.634450 4.220300 4.829114 5.860931 2.875475 19 O 7.639677 6.385002 5.409233 7.239003 4.522619 11 12 13 14 15 11 C 0.000000 12 H 1.080605 0.000000 13 H 1.085790 1.835929 0.000000 14 C 2.943364 2.707800 4.024331 0.000000 15 H 4.027621 3.754568 5.106550 1.086159 0.000000 16 H 2.741601 2.135428 3.788126 1.083661 1.830623 17 S 3.374523 3.021552 4.137608 2.546389 2.992124 18 O 2.442343 2.396645 2.928420 3.083551 3.878357 19 O 4.053572 3.324715 4.793361 3.133202 3.442384 16 17 18 19 16 H 0.000000 17 S 2.590364 0.000000 18 O 3.061791 1.495645 0.000000 19 O 2.713593 1.480612 2.535574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.128004 0.348434 -0.524851 2 6 0 -2.212371 1.235298 -0.052195 3 6 0 -0.686880 -0.642728 0.588680 4 6 0 -1.680075 -1.528246 0.034567 5 6 0 -2.851455 -1.059725 -0.482093 6 1 0 -4.066817 0.695421 -0.946302 7 1 0 -2.403215 2.304307 -0.095136 8 1 0 -1.480153 -2.596062 0.062897 9 1 0 -3.590610 -1.756303 -0.868557 10 6 0 -0.959066 0.799946 0.528093 11 6 0 -0.024653 1.734152 0.887197 12 1 0 0.890166 1.501596 1.413249 13 1 0 -0.214349 2.788435 0.709881 14 6 0 0.515458 -1.154876 1.045919 15 1 0 0.681197 -2.228282 1.037594 16 1 0 1.164442 -0.595350 1.709297 17 16 0 2.212829 -0.279323 -0.638254 18 8 0 1.555641 1.048339 -0.844096 19 8 0 3.416404 -0.303105 0.223751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0361745 0.6171142 0.5444305 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.3539547910 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.64D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003985 0.001707 -0.000008 Ang= 0.50 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -858.198833649 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043386 0.000175937 -0.000011014 2 6 -0.000036586 0.000034070 0.000148314 3 6 0.001720335 -0.000640470 0.000106889 4 6 -0.000267488 -0.000111418 -0.000346767 5 6 0.000211268 -0.000161277 0.000178209 6 1 0.000010394 0.000019062 -0.000005893 7 1 -0.000018907 0.000012585 -0.000009895 8 1 0.000041802 0.000016733 -0.000088199 9 1 0.000008456 -0.000014989 0.000013988 10 6 -0.000239681 0.000703548 -0.000089575 11 6 -0.001723541 0.000570683 0.001471138 12 1 -0.000493680 0.000231368 0.000620844 13 1 0.000063939 0.000052022 0.000546114 14 6 -0.000940586 -0.000181468 0.001171803 15 1 -0.000014844 -0.000037195 -0.000149210 16 1 0.000230196 0.000125551 -0.000419571 17 16 -0.000017127 0.001050837 0.000095613 18 8 0.003261656 -0.002105103 -0.002891167 19 8 -0.001752219 0.000259524 -0.000341620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261656 RMS 0.000849370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002286090 RMS 0.000575529 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02342 0.00730 0.01217 0.01357 0.01576 Eigenvalues --- 0.01828 0.01903 0.02034 0.02184 0.02213 Eigenvalues --- 0.02627 0.02695 0.02832 0.03030 0.03785 Eigenvalues --- 0.04969 0.08658 0.10752 0.11009 0.11372 Eigenvalues --- 0.11703 0.12310 0.12444 0.12709 0.14219 Eigenvalues --- 0.17339 0.18297 0.18680 0.19595 0.20753 Eigenvalues --- 0.23654 0.28269 0.31279 0.32240 0.35076 Eigenvalues --- 0.35313 0.35413 0.35618 0.35763 0.36243 Eigenvalues --- 0.36319 0.37162 0.37350 0.45494 0.53151 Eigenvalues --- 0.54237 0.54859 0.58491 0.66799 0.76495 Eigenvalues --- 0.95669 Eigenvectors required to have negative eigenvalues: R15 D24 D32 D22 D29 1 0.59560 -0.37029 0.32284 -0.27740 0.27138 D35 R16 D36 D37 D38 1 0.18666 0.15573 0.15198 -0.14348 -0.11398 RFO step: Lambda0=2.968917178D-04 Lambda=-3.69073010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04056637 RMS(Int)= 0.00162823 Iteration 2 RMS(Cart)= 0.00241972 RMS(Int)= 0.00013337 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00013334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56914 -0.00006 0.00000 0.00306 0.00307 2.57220 R2 2.71307 0.00027 0.00000 -0.00492 -0.00492 2.70815 R3 2.05224 0.00000 0.00000 -0.00004 -0.00004 2.05220 R4 2.05368 0.00002 0.00000 0.00001 0.00001 2.05368 R5 2.73654 -0.00013 0.00000 -0.00543 -0.00543 2.73111 R6 2.72384 0.00023 0.00000 -0.00674 -0.00674 2.71710 R7 2.77672 0.00094 0.00000 -0.00728 -0.00728 2.76944 R8 2.61642 -0.00039 0.00000 0.00927 0.00927 2.62569 R9 2.57626 -0.00009 0.00000 0.00344 0.00343 2.57969 R10 2.05364 -0.00001 0.00000 -0.00001 -0.00001 2.05363 R11 2.05357 0.00000 0.00000 -0.00003 -0.00003 2.05354 R12 2.58749 -0.00052 0.00000 0.00874 0.00874 2.59623 R13 2.04205 -0.00069 0.00000 0.00077 0.00090 2.04295 R14 2.05185 -0.00007 0.00000 -0.00027 -0.00027 2.05157 R15 4.61536 0.00229 0.00000 -0.00456 -0.00457 4.61079 R16 4.52900 0.00138 0.00000 0.05102 0.05096 4.57997 R17 2.05254 0.00003 0.00000 0.00044 0.00044 2.05298 R18 2.04782 -0.00004 0.00000 0.00050 0.00050 2.04832 R19 2.82636 -0.00199 0.00000 0.00514 0.00514 2.83149 R20 2.79795 -0.00162 0.00000 -0.00020 -0.00020 2.79775 A1 2.09409 0.00003 0.00000 -0.00079 -0.00080 2.09329 A2 2.10448 -0.00003 0.00000 -0.00048 -0.00047 2.10401 A3 2.08456 0.00001 0.00000 0.00124 0.00124 2.08580 A4 2.10560 0.00007 0.00000 -0.00033 -0.00033 2.10527 A5 2.12480 -0.00017 0.00000 -0.00196 -0.00197 2.12283 A6 2.05278 0.00010 0.00000 0.00230 0.00230 2.05509 A7 2.04845 -0.00044 0.00000 0.00080 0.00077 2.04922 A8 2.09218 -0.00008 0.00000 0.00419 0.00419 2.09636 A9 2.13845 0.00054 0.00000 -0.00550 -0.00549 2.13296 A10 2.12540 0.00003 0.00000 -0.00102 -0.00104 2.12436 A11 2.05654 -0.00002 0.00000 0.00178 0.00178 2.05833 A12 2.10091 -0.00002 0.00000 -0.00083 -0.00083 2.10008 A13 2.11049 0.00021 0.00000 -0.00024 -0.00025 2.11023 A14 2.07956 -0.00009 0.00000 0.00096 0.00096 2.08052 A15 2.09314 -0.00013 0.00000 -0.00071 -0.00071 2.09243 A16 2.06237 0.00034 0.00000 0.00280 0.00278 2.06515 A17 2.08358 0.00046 0.00000 0.00211 0.00212 2.08569 A18 2.13253 -0.00079 0.00000 -0.00535 -0.00534 2.12719 A19 2.16346 -0.00045 0.00000 -0.00418 -0.00454 2.15892 A20 2.09489 0.00085 0.00000 0.00037 0.00016 2.09505 A21 1.63491 -0.00042 0.00000 -0.00940 -0.00939 1.62552 A22 2.02235 -0.00039 0.00000 0.00081 0.00047 2.02282 A23 1.84412 0.00039 0.00000 0.02193 0.02194 1.86607 A24 2.08925 -0.00008 0.00000 -0.00520 -0.00563 2.08362 A25 2.13086 0.00016 0.00000 -0.00735 -0.00777 2.12308 A26 2.00819 0.00008 0.00000 -0.00416 -0.00462 2.00356 A27 2.03932 -0.00107 0.00000 -0.00887 -0.00887 2.03045 A28 2.02196 -0.00168 0.00000 -0.02806 -0.02846 1.99350 A29 1.73175 -0.00099 0.00000 -0.05414 -0.05370 1.67805 D1 3.12292 -0.00006 0.00000 -0.00497 -0.00497 3.11795 D2 -0.02339 0.00001 0.00000 -0.00302 -0.00303 -0.02641 D3 -0.00723 -0.00003 0.00000 -0.00206 -0.00206 -0.00930 D4 3.12965 0.00004 0.00000 -0.00011 -0.00012 3.12953 D5 0.00592 0.00005 0.00000 0.00441 0.00440 0.01032 D6 -3.13579 0.00002 0.00000 0.00448 0.00448 -3.13132 D7 3.13621 0.00002 0.00000 0.00152 0.00151 3.13772 D8 -0.00551 -0.00002 0.00000 0.00160 0.00159 -0.00392 D9 0.00761 -0.00011 0.00000 -0.00616 -0.00615 0.00147 D10 3.04739 -0.00011 0.00000 -0.01118 -0.01118 3.03621 D11 -3.13855 -0.00004 0.00000 -0.00427 -0.00427 3.14037 D12 -0.09877 -0.00004 0.00000 -0.00930 -0.00930 -0.10808 D13 -0.04219 -0.00009 0.00000 -0.01287 -0.01286 -0.05506 D14 3.12703 -0.00003 0.00000 -0.00959 -0.00959 3.11744 D15 -3.08894 -0.00030 0.00000 -0.00669 -0.00667 -3.09560 D16 0.08028 -0.00024 0.00000 -0.00341 -0.00339 0.07689 D17 0.02430 0.00015 0.00000 0.01375 0.01375 0.03805 D18 -3.01246 0.00007 0.00000 0.01844 0.01844 -2.99402 D19 3.06833 0.00032 0.00000 0.00797 0.00799 3.07633 D20 0.03158 0.00025 0.00000 0.01267 0.01268 0.04426 D21 -0.06156 0.00019 0.00000 -0.00980 -0.00972 -0.07128 D22 -2.83593 -0.00033 0.00000 0.04494 0.04487 -2.79106 D23 -3.10323 0.00002 0.00000 -0.00368 -0.00361 -3.10683 D24 0.40558 -0.00050 0.00000 0.05106 0.05098 0.45657 D25 0.02787 0.00001 0.00000 0.00389 0.00389 0.03177 D26 -3.11359 0.00004 0.00000 0.00381 0.00381 -3.10978 D27 3.14115 -0.00006 0.00000 0.00057 0.00058 -3.14146 D28 -0.00032 -0.00003 0.00000 0.00049 0.00050 0.00018 D29 3.03190 0.00039 0.00000 -0.03648 -0.03649 2.99540 D30 -0.03084 0.00027 0.00000 0.01099 0.01097 -0.01987 D31 -1.95871 -0.00017 0.00000 -0.00917 -0.00916 -1.96786 D32 -0.21577 0.00046 0.00000 -0.04120 -0.04120 -0.25697 D33 3.00468 0.00034 0.00000 0.00627 0.00627 3.01095 D34 1.07682 -0.00010 0.00000 -0.01389 -0.01387 1.06295 D35 -1.23301 0.00142 0.00000 -0.08631 -0.08645 -1.31946 D36 2.91038 0.00057 0.00000 -0.08880 -0.08867 2.82171 D37 -1.47212 0.00088 0.00000 0.09421 0.09457 -1.37755 D38 -1.10955 0.00085 0.00000 0.06414 0.06379 -1.04576 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.193022 0.001800 NO RMS Displacement 0.040559 0.001200 NO Predicted change in Energy=-4.011387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.079809 0.294251 -0.509491 2 6 0 -2.164483 1.206006 -0.080986 3 6 0 -0.614288 -0.633199 0.597659 4 6 0 -1.599037 -1.545353 0.082304 5 6 0 -2.785552 -1.106068 -0.430286 6 1 0 -4.029385 0.618625 -0.924740 7 1 0 -2.367020 2.271082 -0.156112 8 1 0 -1.385677 -2.609492 0.137785 9 1 0 -3.520994 -1.823296 -0.784679 10 6 0 -0.899881 0.800105 0.488883 11 6 0 0.042479 1.752764 0.792041 12 1 0 0.952668 1.544048 1.336775 13 1 0 -0.157588 2.799816 0.586418 14 6 0 0.604690 -1.112375 1.061409 15 1 0 0.779043 -2.184228 1.092639 16 1 0 1.225938 -0.531009 1.732941 17 16 0 2.303510 -0.294041 -0.584977 18 8 0 1.581363 0.971884 -0.932867 19 8 0 3.457990 -0.160802 0.332260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361152 0.000000 3 C 2.857400 2.499268 0.000000 4 C 2.434553 2.813604 1.437826 0.000000 5 C 1.433092 2.419385 2.448400 1.365115 0.000000 6 H 1.085977 2.129506 3.943050 3.406396 2.183156 7 H 2.130917 1.086762 3.474923 3.900233 3.414013 8 H 3.423562 3.900311 2.170774 1.086735 2.131347 9 H 2.180454 3.392931 3.431636 2.126694 1.086686 10 C 2.450454 1.445242 1.465522 2.480988 2.834453 11 C 3.683738 2.435529 2.482328 3.751784 4.202947 12 H 4.607771 3.441067 2.782454 4.198725 4.911202 13 H 4.002279 2.648260 3.463278 4.605692 4.816203 14 C 4.245216 3.787912 1.389454 2.450006 3.703909 15 H 4.858026 4.640628 2.142911 2.661616 4.023440 16 H 4.924328 4.219301 2.164657 3.425489 4.593723 17 S 5.415894 4.739948 3.166576 4.152219 5.155761 18 O 4.729160 3.848620 3.120847 4.181148 4.862141 19 O 6.607452 5.800960 4.108168 5.249093 6.360568 6 7 8 9 10 6 H 0.000000 7 H 2.466751 0.000000 8 H 4.305682 4.986925 0.000000 9 H 2.498212 4.300080 2.455325 0.000000 10 C 3.438758 2.175383 3.461881 3.921024 0.000000 11 C 4.562202 2.640707 4.636482 5.288913 1.373866 12 H 5.549027 3.711821 4.915011 5.987756 2.168941 13 H 4.693825 2.390083 5.565078 5.879249 2.135265 14 C 5.330648 4.664890 2.656314 4.575447 2.499820 15 H 5.920032 5.595255 2.403874 4.705838 3.477003 16 H 6.000278 4.932502 3.699344 5.526461 2.799759 17 S 6.407336 5.345805 4.415179 6.025226 3.551344 18 O 5.621863 4.228592 4.772408 5.819711 2.864865 19 O 7.632060 6.331138 5.430931 7.260692 4.465301 11 12 13 14 15 11 C 0.000000 12 H 1.081083 0.000000 13 H 1.085645 1.836479 0.000000 14 C 2.932177 2.693231 4.013966 0.000000 15 H 4.016565 3.740292 5.096492 1.086390 0.000000 16 H 2.738884 2.130137 3.784581 1.083923 1.828342 17 S 3.346319 2.982696 4.123241 2.503247 2.951475 18 O 2.439927 2.423614 2.945083 3.045515 3.835027 19 O 3.941935 3.192523 4.679985 3.094910 3.442264 16 17 18 19 16 H 0.000000 17 S 2.567111 0.000000 18 O 3.080836 1.498362 0.000000 19 O 2.661018 1.480506 2.530860 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143330 0.363351 -0.482602 2 6 0 -2.211000 1.244177 -0.026928 3 6 0 -0.684216 -0.642748 0.568708 4 6 0 -1.686605 -1.519606 0.026786 5 6 0 -2.869997 -1.043239 -0.459216 6 1 0 -4.090860 0.717617 -0.877607 7 1 0 -2.397736 2.314273 -0.059757 8 1 0 -1.489179 -2.588176 0.039935 9 1 0 -3.618941 -1.735244 -0.834846 10 6 0 -0.948598 0.797801 0.516961 11 6 0 0.010465 1.723887 0.848730 12 1 0 0.921341 1.480819 1.377845 13 1 0 -0.175041 2.780929 0.684796 14 6 0 0.530663 -1.157590 1.004127 15 1 0 0.688791 -2.232353 0.993059 16 1 0 1.165686 -0.611751 1.692381 17 16 0 2.229635 -0.302496 -0.623311 18 8 0 1.524430 0.986527 -0.916902 19 8 0 3.392757 -0.221824 0.289124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0748178 0.6173275 0.5455217 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.6206512770 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.62D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003952 -0.001253 0.000756 Ang= 0.48 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -858.198668593 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150351 0.001070932 0.000083174 2 6 -0.000844752 0.000010762 -0.000667742 3 6 0.003797249 -0.001035273 0.000026093 4 6 -0.000942735 -0.000623535 -0.000633292 5 6 0.000590086 -0.000837572 0.000265364 6 1 -0.000021003 -0.000003370 0.000030992 7 1 -0.000006391 0.000000064 0.000007795 8 1 0.000014866 0.000018816 -0.000004274 9 1 -0.000016438 -0.000006213 0.000016941 10 6 0.001995708 0.002741702 0.000276374 11 6 -0.003484218 -0.001303803 0.002119034 12 1 0.000032262 0.000330576 -0.000609955 13 1 0.000300092 0.000040154 -0.000152134 14 6 -0.001549216 -0.000987417 0.001841164 15 1 -0.000068397 -0.000075269 -0.000089377 16 1 0.000288999 0.000070823 -0.000700485 17 16 -0.003256724 0.002628363 0.000717607 18 8 0.003388104 -0.001564042 -0.002219674 19 8 -0.000367843 -0.000475700 -0.000307606 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797249 RMS 0.001296642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003531713 RMS 0.001011339 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01374 0.00645 0.01215 0.01365 0.01578 Eigenvalues --- 0.01824 0.01903 0.02033 0.02184 0.02216 Eigenvalues --- 0.02628 0.02695 0.02835 0.03063 0.03780 Eigenvalues --- 0.04996 0.08660 0.10757 0.11017 0.11375 Eigenvalues --- 0.11703 0.12308 0.12444 0.12708 0.14196 Eigenvalues --- 0.17340 0.18325 0.18680 0.19611 0.20820 Eigenvalues --- 0.23662 0.28273 0.31288 0.32240 0.35075 Eigenvalues --- 0.35318 0.35426 0.35619 0.35763 0.36242 Eigenvalues --- 0.36319 0.37163 0.37350 0.45562 0.53149 Eigenvalues --- 0.54240 0.54858 0.58535 0.66886 0.76525 Eigenvalues --- 0.96040 Eigenvectors required to have negative eigenvalues: R15 D24 R16 D32 D29 1 0.65817 -0.32149 0.29564 0.28777 0.23798 D22 D19 D15 D33 D16 1 -0.22168 0.15853 -0.12734 0.11478 -0.10941 RFO step: Lambda0=6.180398029D-04 Lambda=-4.07072150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04161256 RMS(Int)= 0.00169194 Iteration 2 RMS(Cart)= 0.00238368 RMS(Int)= 0.00011875 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00011872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57220 -0.00050 0.00000 0.00274 0.00274 2.57494 R2 2.70815 0.00092 0.00000 -0.00464 -0.00463 2.70352 R3 2.05220 0.00001 0.00000 -0.00007 -0.00007 2.05213 R4 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R5 2.73111 0.00060 0.00000 -0.00419 -0.00420 2.72691 R6 2.71710 0.00098 0.00000 -0.00571 -0.00571 2.71139 R7 2.76944 0.00295 0.00000 -0.00832 -0.00833 2.76111 R8 2.62569 -0.00047 0.00000 0.00895 0.00895 2.63463 R9 2.57969 -0.00029 0.00000 0.00312 0.00313 2.58282 R10 2.05363 -0.00002 0.00000 -0.00007 -0.00007 2.05356 R11 2.05354 0.00001 0.00000 -0.00003 -0.00003 2.05351 R12 2.59623 -0.00266 0.00000 0.00605 0.00605 2.60228 R13 2.04295 -0.00098 0.00000 -0.00181 -0.00172 2.04123 R14 2.05157 0.00001 0.00000 -0.00011 -0.00011 2.05146 R15 4.61079 0.00009 0.00000 -0.11837 -0.11841 4.49238 R16 4.57997 0.00114 0.00000 -0.08314 -0.08313 4.49683 R17 2.05298 0.00006 0.00000 0.00018 0.00018 2.05316 R18 2.04832 -0.00023 0.00000 0.00082 0.00082 2.04914 R19 2.83149 -0.00347 0.00000 0.00751 0.00751 2.83901 R20 2.79775 -0.00052 0.00000 -0.00084 -0.00084 2.79691 A1 2.09329 0.00020 0.00000 -0.00094 -0.00097 2.09233 A2 2.10401 -0.00009 0.00000 -0.00034 -0.00033 2.10368 A3 2.08580 -0.00010 0.00000 0.00128 0.00130 2.08709 A4 2.10527 0.00005 0.00000 -0.00052 -0.00051 2.10476 A5 2.12283 -0.00010 0.00000 -0.00092 -0.00097 2.12185 A6 2.05509 0.00005 0.00000 0.00142 0.00144 2.05653 A7 2.04922 -0.00096 0.00000 0.00217 0.00207 2.05129 A8 2.09636 -0.00112 0.00000 0.00274 0.00269 2.09905 A9 2.13296 0.00213 0.00000 -0.00674 -0.00677 2.12619 A10 2.12436 0.00021 0.00000 -0.00086 -0.00088 2.12348 A11 2.05833 -0.00012 0.00000 0.00167 0.00167 2.06000 A12 2.10008 -0.00010 0.00000 -0.00067 -0.00066 2.09942 A13 2.11023 0.00044 0.00000 -0.00045 -0.00046 2.10977 A14 2.08052 -0.00022 0.00000 0.00100 0.00100 2.08152 A15 2.09243 -0.00022 0.00000 -0.00055 -0.00055 2.09188 A16 2.06515 0.00023 0.00000 0.00165 0.00159 2.06674 A17 2.08569 0.00005 0.00000 -0.00047 -0.00044 2.08525 A18 2.12719 -0.00028 0.00000 -0.00179 -0.00177 2.12541 A19 2.15892 -0.00014 0.00000 0.00270 0.00254 2.16146 A20 2.09505 0.00153 0.00000 -0.00540 -0.00534 2.08971 A21 1.62552 -0.00240 0.00000 0.02165 0.02172 1.64724 A22 2.02282 -0.00122 0.00000 0.00190 0.00198 2.02480 A23 1.86607 0.00034 0.00000 -0.02803 -0.02803 1.83804 A24 2.08362 -0.00017 0.00000 -0.00356 -0.00379 2.07983 A25 2.12308 0.00034 0.00000 -0.00658 -0.00681 2.11627 A26 2.00356 0.00006 0.00000 -0.00403 -0.00429 1.99928 A27 2.03045 0.00120 0.00000 -0.00143 -0.00143 2.02902 A28 1.99350 -0.00353 0.00000 0.03043 0.02978 2.02328 A29 1.67805 -0.00214 0.00000 0.04998 0.05067 1.72872 D1 3.11795 -0.00004 0.00000 0.00256 0.00256 3.12051 D2 -0.02641 0.00003 0.00000 -0.00481 -0.00481 -0.03122 D3 -0.00930 -0.00005 0.00000 0.00267 0.00267 -0.00662 D4 3.12953 0.00003 0.00000 -0.00470 -0.00469 3.12484 D5 0.01032 0.00007 0.00000 -0.00676 -0.00675 0.00358 D6 -3.13132 -0.00004 0.00000 -0.00336 -0.00334 -3.13466 D7 3.13772 0.00008 0.00000 -0.00688 -0.00688 3.13084 D8 -0.00392 -0.00003 0.00000 -0.00348 -0.00347 -0.00739 D9 0.00147 -0.00012 0.00000 0.02126 0.02126 0.02273 D10 3.03621 -0.00013 0.00000 0.01482 0.01482 3.05103 D11 3.14037 -0.00005 0.00000 0.01409 0.01410 -3.12872 D12 -0.10808 -0.00006 0.00000 0.00765 0.00765 -0.10042 D13 -0.05506 0.00002 0.00000 0.01545 0.01543 -0.03963 D14 3.11744 0.00016 0.00000 0.01024 0.01022 3.12766 D15 -3.09560 -0.00061 0.00000 0.03576 0.03581 -3.05979 D16 0.07689 -0.00048 0.00000 0.03055 0.03060 0.10749 D17 0.03805 0.00008 0.00000 -0.02583 -0.02585 0.01220 D18 -2.99402 0.00007 0.00000 -0.01932 -0.01934 -3.01336 D19 3.07633 0.00052 0.00000 -0.04600 -0.04597 3.03036 D20 0.04426 0.00051 0.00000 -0.03950 -0.03947 0.00479 D21 -0.07128 0.00027 0.00000 -0.01802 -0.01795 -0.08923 D22 -2.79106 -0.00038 0.00000 0.02197 0.02194 -2.76912 D23 -3.10683 -0.00019 0.00000 0.00274 0.00277 -3.10407 D24 0.45657 -0.00084 0.00000 0.04273 0.04266 0.49923 D25 0.03177 -0.00006 0.00000 0.00090 0.00093 0.03269 D26 -3.10978 0.00005 0.00000 -0.00252 -0.00250 -3.11228 D27 -3.14146 -0.00020 0.00000 0.00628 0.00629 -3.13517 D28 0.00018 -0.00009 0.00000 0.00286 0.00287 0.00305 D29 2.99540 0.00135 0.00000 -0.03244 -0.03243 2.96297 D30 -0.01987 -0.00020 0.00000 -0.02469 -0.02469 -0.04456 D31 -1.96786 0.00051 0.00000 -0.00370 -0.00372 -1.97158 D32 -0.25697 0.00137 0.00000 -0.03889 -0.03888 -0.29585 D33 3.01095 -0.00018 0.00000 -0.03115 -0.03114 2.97981 D34 1.06295 0.00052 0.00000 -0.01016 -0.01017 1.05278 D35 -1.31946 0.00295 0.00000 0.09911 0.09889 -1.22057 D36 2.82171 0.00217 0.00000 0.10365 0.10363 2.92534 D37 -1.37755 -0.00032 0.00000 -0.09833 -0.09838 -1.47593 D38 -1.04576 0.00043 0.00000 -0.06036 -0.06032 -1.10608 Item Value Threshold Converged? Maximum Force 0.003532 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.209805 0.001800 NO RMS Displacement 0.041063 0.001200 NO Predicted change in Energy= 1.123497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076821 0.287388 -0.518300 2 6 0 -2.160518 1.203319 -0.096231 3 6 0 -0.613089 -0.626774 0.596588 4 6 0 -1.596686 -1.543832 0.096381 5 6 0 -2.785164 -1.109790 -0.420519 6 1 0 -4.023658 0.609032 -0.941755 7 1 0 -2.361932 2.267709 -0.183147 8 1 0 -1.382740 -2.607323 0.160641 9 1 0 -3.520506 -1.831375 -0.766123 10 6 0 -0.904130 0.800975 0.488501 11 6 0 0.035009 1.758245 0.801490 12 1 0 0.924750 1.561120 1.381383 13 1 0 -0.160020 2.800359 0.568131 14 6 0 0.628036 -1.093471 1.027359 15 1 0 0.809515 -2.164250 1.058072 16 1 0 1.242909 -0.512652 1.705895 17 16 0 2.250714 -0.296366 -0.577105 18 8 0 1.592283 1.028230 -0.839659 19 8 0 3.446020 -0.271826 0.295375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362602 0.000000 3 C 2.854583 2.494749 0.000000 4 C 2.433516 2.811022 1.434805 0.000000 5 C 1.430640 2.417813 2.446573 1.366770 0.000000 6 H 1.085941 2.130582 3.940266 3.406280 2.181720 7 H 2.131916 1.086760 3.470514 3.897638 3.412179 8 H 3.422021 3.897680 2.169098 1.086699 2.132404 9 H 2.178860 3.392299 3.429448 2.127834 1.086671 10 C 2.449083 1.443018 1.461114 2.476189 2.831189 11 C 3.686293 2.436018 2.479987 3.750110 4.203845 12 H 4.609095 3.439511 2.787066 4.201142 4.913662 13 H 4.000386 2.644599 3.457069 4.599843 4.812284 14 C 4.245209 3.783349 1.394188 2.453351 3.707635 15 H 4.857889 4.636166 2.144902 2.664502 4.027386 16 H 4.924142 4.216103 2.165252 3.423035 4.593864 17 S 5.359745 4.683936 3.112570 4.100274 5.103553 18 O 4.738423 3.829733 3.108940 4.202523 4.889668 19 O 6.597139 5.810565 4.085717 5.204467 6.327902 6 7 8 9 10 6 H 0.000000 7 H 2.467394 0.000000 8 H 4.305190 4.984269 0.000000 9 H 2.497918 4.299377 2.455815 0.000000 10 C 3.437140 2.174305 3.457319 3.917750 0.000000 11 C 4.564250 2.640907 4.634532 5.290035 1.377066 12 H 5.548890 3.708004 4.918398 5.990084 2.172524 13 H 4.691415 2.386744 5.559147 5.875888 2.134848 14 C 5.330496 4.658622 2.661986 4.579463 2.495361 15 H 5.920301 5.589361 2.409912 4.710369 3.471823 16 H 6.000413 4.928870 3.697227 5.526303 2.795969 17 S 6.349840 5.292087 4.368842 5.974860 3.506097 18 O 5.632490 4.195608 4.802979 5.858614 2.836853 19 O 7.622499 6.356927 5.365596 7.217440 4.484641 11 12 13 14 15 11 C 0.000000 12 H 1.080172 0.000000 13 H 1.085585 1.836795 0.000000 14 C 2.921469 2.694481 3.999229 0.000000 15 H 4.006453 3.741149 5.082065 1.086484 0.000000 16 H 2.726526 2.122985 3.773428 1.084357 1.826275 17 S 3.321340 3.007343 4.088143 2.417181 2.870513 18 O 2.377266 2.379622 2.862321 2.986158 3.795528 19 O 4.001542 3.300895 4.745128 3.025216 3.333786 16 17 18 19 16 H 0.000000 17 S 2.504903 0.000000 18 O 2.996035 1.502339 0.000000 19 O 2.627025 1.480060 2.532743 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136275 0.335132 -0.490997 2 6 0 -2.208078 1.230018 -0.050189 3 6 0 -0.669358 -0.633255 0.569754 4 6 0 -1.665633 -1.526294 0.051504 5 6 0 -2.855497 -1.066740 -0.439507 6 1 0 -4.084537 0.677474 -0.894568 7 1 0 -2.401329 2.298200 -0.102046 8 1 0 -1.460069 -2.592976 0.080617 9 1 0 -3.600338 -1.771230 -0.799729 10 6 0 -0.949364 0.799487 0.508903 11 6 0 0.000928 1.738891 0.841735 12 1 0 0.894715 1.516613 1.406100 13 1 0 -0.187592 2.789302 0.642758 14 6 0 0.572012 -1.123203 0.973131 15 1 0 0.744715 -2.195864 0.968821 16 1 0 1.198528 -0.568758 1.662985 17 16 0 2.185273 -0.289938 -0.622433 18 8 0 1.535492 1.047494 -0.837097 19 8 0 3.389399 -0.302239 0.238094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0897667 0.6267388 0.5492492 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.4425459067 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= 4.59D-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_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000199 -0.001378 -0.001432 Ang= -0.23 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) = -858.198304049 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023952 0.000814585 -0.000077594 2 6 -0.000652011 0.000123368 -0.000307429 3 6 0.002208357 -0.000443723 -0.000095093 4 6 -0.000562930 -0.000640358 -0.000415719 5 6 0.000244228 -0.000592941 0.000187618 6 1 -0.000049788 -0.000027698 0.000073185 7 1 -0.000024511 0.000007255 0.000035660 8 1 0.000056165 0.000017458 -0.000058810 9 1 -0.000035706 0.000009129 -0.000007694 10 6 0.001202184 0.002258251 0.000070716 11 6 -0.002337371 -0.001103548 0.000592553 12 1 -0.000060924 0.000308429 0.000366705 13 1 0.000557780 0.000187751 0.000373223 14 6 0.000085969 -0.000771877 0.001181049 15 1 -0.000071181 -0.000099871 0.000213624 16 1 -0.000326286 -0.000376926 0.000195868 17 16 -0.001432813 0.000804645 -0.000617861 18 8 0.000510879 -0.000034687 -0.002886682 19 8 0.000664005 -0.000439239 0.001176679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886682 RMS 0.000816446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527814 RMS 0.000735345 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00822 0.00816 0.01229 0.01372 0.01592 Eigenvalues --- 0.01816 0.01907 0.02032 0.02184 0.02220 Eigenvalues --- 0.02629 0.02709 0.02835 0.03058 0.03749 Eigenvalues --- 0.05048 0.08666 0.10815 0.11020 0.11378 Eigenvalues --- 0.11703 0.12309 0.12444 0.12711 0.14217 Eigenvalues --- 0.17346 0.18376 0.18683 0.19651 0.20990 Eigenvalues --- 0.23714 0.28267 0.31321 0.32246 0.35078 Eigenvalues --- 0.35328 0.35465 0.35621 0.35766 0.36245 Eigenvalues --- 0.36320 0.37164 0.37350 0.45537 0.53162 Eigenvalues --- 0.54257 0.54873 0.58769 0.66849 0.76613 Eigenvalues --- 0.95992 Eigenvectors required to have negative eigenvalues: R15 D24 D32 D22 D29 1 0.67546 -0.38012 0.30812 -0.29248 0.24354 R16 D19 D33 D15 D21 1 0.20867 0.11751 0.09848 -0.08819 0.08807 RFO step: Lambda0=2.625668673D-04 Lambda=-3.44765811D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03752356 RMS(Int)= 0.00104931 Iteration 2 RMS(Cart)= 0.00168870 RMS(Int)= 0.00018525 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00018525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57494 -0.00028 0.00000 0.00288 0.00288 2.57783 R2 2.70352 0.00071 0.00000 -0.00295 -0.00296 2.70056 R3 2.05213 0.00001 0.00000 -0.00007 -0.00007 2.05206 R4 2.05368 0.00001 0.00000 0.00000 0.00000 2.05368 R5 2.72691 0.00052 0.00000 -0.00426 -0.00425 2.72266 R6 2.71139 0.00087 0.00000 -0.00310 -0.00310 2.70829 R7 2.76111 0.00253 0.00000 -0.00335 -0.00334 2.75777 R8 2.63463 0.00063 0.00000 0.01164 0.01164 2.64628 R9 2.58282 0.00006 0.00000 0.00396 0.00396 2.58678 R10 2.05356 -0.00001 0.00000 -0.00011 -0.00011 2.05346 R11 2.05351 0.00002 0.00000 0.00014 0.00014 2.05365 R12 2.60228 -0.00185 0.00000 0.00493 0.00493 2.60721 R13 2.04123 -0.00060 0.00000 0.00110 0.00125 2.04248 R14 2.05146 0.00000 0.00000 -0.00019 -0.00019 2.05126 R15 4.49238 0.00002 0.00000 -0.11026 -0.11025 4.38213 R16 4.49683 0.00162 0.00000 0.00301 0.00294 4.49977 R17 2.05316 0.00009 0.00000 0.00096 0.00096 2.05412 R18 2.04914 -0.00026 0.00000 -0.00015 -0.00015 2.04899 R19 2.83901 -0.00056 0.00000 0.01150 0.01150 2.85051 R20 2.79691 0.00122 0.00000 0.00367 0.00367 2.80058 A1 2.09233 0.00011 0.00000 -0.00122 -0.00123 2.09110 A2 2.10368 -0.00002 0.00000 0.00089 0.00089 2.10457 A3 2.08709 -0.00008 0.00000 0.00033 0.00033 2.08743 A4 2.10476 0.00002 0.00000 0.00052 0.00052 2.10528 A5 2.12185 -0.00005 0.00000 -0.00237 -0.00236 2.11950 A6 2.05653 0.00003 0.00000 0.00182 0.00182 2.05834 A7 2.05129 -0.00091 0.00000 -0.00174 -0.00175 2.04954 A8 2.09905 -0.00099 0.00000 0.00171 0.00170 2.10075 A9 2.12619 0.00197 0.00000 -0.00104 -0.00106 2.12513 A10 2.12348 0.00021 0.00000 -0.00108 -0.00110 2.12238 A11 2.06000 -0.00013 0.00000 0.00128 0.00128 2.06128 A12 2.09942 -0.00009 0.00000 -0.00035 -0.00035 2.09906 A13 2.10977 0.00037 0.00000 0.00122 0.00121 2.11098 A14 2.08152 -0.00022 0.00000 -0.00058 -0.00057 2.08095 A15 2.09188 -0.00015 0.00000 -0.00064 -0.00064 2.09125 A16 2.06674 0.00028 0.00000 0.00475 0.00472 2.07146 A17 2.08525 -0.00027 0.00000 0.00440 0.00434 2.08959 A18 2.12541 0.00000 0.00000 -0.01100 -0.01105 2.11437 A19 2.16146 -0.00034 0.00000 -0.00431 -0.00470 2.15676 A20 2.08971 0.00123 0.00000 0.00702 0.00678 2.09649 A21 1.64724 -0.00130 0.00000 0.00046 0.00047 1.64771 A22 2.02480 -0.00081 0.00000 -0.00812 -0.00848 2.01632 A23 1.83804 -0.00036 0.00000 -0.01188 -0.01184 1.82620 A24 2.07983 -0.00011 0.00000 -0.00943 -0.01016 2.06967 A25 2.11627 -0.00001 0.00000 -0.00855 -0.00928 2.10700 A26 1.99928 -0.00010 0.00000 -0.01016 -0.01099 1.98829 A27 2.02902 0.00107 0.00000 -0.00300 -0.00300 2.02601 A28 2.02328 -0.00195 0.00000 -0.03294 -0.03336 1.98992 A29 1.72872 -0.00123 0.00000 -0.06055 -0.06008 1.66864 D1 3.12051 -0.00012 0.00000 -0.00392 -0.00395 3.11656 D2 -0.03122 0.00006 0.00000 -0.00658 -0.00660 -0.03782 D3 -0.00662 -0.00010 0.00000 -0.00384 -0.00385 -0.01047 D4 3.12484 0.00007 0.00000 -0.00650 -0.00650 3.11833 D5 0.00358 0.00017 0.00000 0.00350 0.00350 0.00708 D6 -3.13466 -0.00002 0.00000 0.00254 0.00256 -3.13210 D7 3.13084 0.00016 0.00000 0.00342 0.00341 3.13425 D8 -0.00739 -0.00003 0.00000 0.00247 0.00246 -0.00493 D9 0.02273 -0.00035 0.00000 0.00023 0.00026 0.02299 D10 3.05103 -0.00031 0.00000 -0.01849 -0.01857 3.03246 D11 -3.12872 -0.00017 0.00000 -0.00237 -0.00233 -3.13106 D12 -0.10042 -0.00013 0.00000 -0.02109 -0.02117 -0.12159 D13 -0.03963 -0.00017 0.00000 -0.01232 -0.01232 -0.05195 D14 3.12766 0.00008 0.00000 -0.00564 -0.00563 3.12203 D15 -3.05979 -0.00097 0.00000 -0.00252 -0.00253 -3.06232 D16 0.10749 -0.00072 0.00000 0.00416 0.00416 0.11165 D17 0.01220 0.00039 0.00000 0.00900 0.00900 0.02120 D18 -3.01336 0.00036 0.00000 0.02710 0.02705 -2.98631 D19 3.03036 0.00098 0.00000 -0.00075 -0.00073 3.02963 D20 0.00479 0.00095 0.00000 0.01735 0.01732 0.02211 D21 -0.08923 0.00012 0.00000 -0.00353 -0.00335 -0.09258 D22 -2.76912 0.00070 0.00000 0.06884 0.06867 -2.70045 D23 -3.10407 -0.00050 0.00000 0.00673 0.00690 -3.09716 D24 0.49923 0.00008 0.00000 0.07910 0.07892 0.57815 D25 0.03269 -0.00009 0.00000 0.00630 0.00632 0.03901 D26 -3.11228 0.00011 0.00000 0.00726 0.00727 -3.10501 D27 -3.13517 -0.00034 0.00000 -0.00051 -0.00049 -3.13566 D28 0.00305 -0.00015 0.00000 0.00046 0.00046 0.00351 D29 2.96297 0.00095 0.00000 -0.04154 -0.04157 2.92141 D30 -0.04456 0.00026 0.00000 0.00904 0.00898 -0.03558 D31 -1.97158 0.00116 0.00000 0.02079 0.02080 -1.95078 D32 -0.29585 0.00101 0.00000 -0.05981 -0.05979 -0.35563 D33 2.97981 0.00033 0.00000 -0.00924 -0.00924 2.97057 D34 1.05278 0.00122 0.00000 0.00252 0.00258 1.05536 D35 -1.22057 0.00144 0.00000 -0.07204 -0.07217 -1.29274 D36 2.92534 0.00071 0.00000 -0.07658 -0.07647 2.84887 D37 -1.47593 0.00071 0.00000 0.06692 0.06730 -1.40863 D38 -1.10608 0.00083 0.00000 0.04509 0.04471 -1.06136 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.179892 0.001800 NO RMS Displacement 0.038029 0.001200 NO Predicted change in Energy=-4.086016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077360 0.291153 -0.507160 2 6 0 -2.152750 1.204586 -0.092938 3 6 0 -0.607436 -0.631607 0.588538 4 6 0 -1.592174 -1.544324 0.087337 5 6 0 -2.786326 -1.105098 -0.417507 6 1 0 -4.028939 0.615443 -0.917672 7 1 0 -2.350894 2.269846 -0.176637 8 1 0 -1.380272 -2.608527 0.145314 9 1 0 -3.526207 -1.824360 -0.758468 10 6 0 -0.896169 0.794812 0.480568 11 6 0 0.065596 1.741289 0.768122 12 1 0 0.939785 1.540987 1.371339 13 1 0 -0.110812 2.786120 0.532580 14 6 0 0.642428 -1.100742 1.011303 15 1 0 0.815067 -2.173722 1.032865 16 1 0 1.224584 -0.547058 1.739440 17 16 0 2.231433 -0.283587 -0.539082 18 8 0 1.531464 1.010139 -0.873236 19 8 0 3.402949 -0.176631 0.362270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364127 0.000000 3 C 2.855270 2.494796 0.000000 4 C 2.434786 2.811272 1.433166 0.000000 5 C 1.429075 2.416899 2.446198 1.368863 0.000000 6 H 1.085903 2.132454 3.940874 3.407706 2.180484 7 H 2.133594 1.086759 3.470385 3.897850 3.411432 8 H 3.422569 3.897861 2.168395 1.086643 2.134024 9 H 2.177157 3.391729 3.428747 2.129387 1.086745 10 C 2.446809 1.440770 1.459347 2.471965 2.826462 11 C 3.688823 2.439372 2.473026 3.742583 4.200131 12 H 4.607418 3.438175 2.779718 4.192687 4.907712 13 H 4.013269 2.657449 3.454074 4.598416 4.816910 14 C 4.252049 3.787731 1.400349 2.458439 3.714549 15 H 4.857805 4.635551 2.144541 2.661761 4.026856 16 H 4.925092 4.222825 2.165184 3.414398 4.588162 17 S 5.339908 4.651318 3.074381 4.074534 5.086016 18 O 4.678911 3.770956 3.067085 4.147903 4.829620 19 O 6.555085 5.742888 4.042448 5.186273 6.306919 6 7 8 9 10 6 H 0.000000 7 H 2.470226 0.000000 8 H 4.305736 4.984404 0.000000 9 H 2.496142 4.299117 2.456985 0.000000 10 C 3.435330 2.173446 3.453906 3.913102 0.000000 11 C 4.568878 2.647898 4.625941 5.286339 1.379674 12 H 5.548371 3.708913 4.909610 5.983872 2.172781 13 H 4.708162 2.405722 5.555513 5.881178 2.141215 14 C 5.337406 4.661764 2.667333 4.586199 2.498416 15 H 5.920171 5.588515 2.407553 4.709308 3.470670 16 H 6.000929 4.938658 3.684585 5.517342 2.807662 17 S 6.335916 5.258241 4.349500 5.964270 3.461866 18 O 5.574571 4.140630 4.755039 5.798930 2.787930 19 O 7.582782 6.275538 5.370325 7.210011 4.409094 11 12 13 14 15 11 C 0.000000 12 H 1.080832 0.000000 13 H 1.085482 1.832383 0.000000 14 C 2.910157 2.682682 3.988013 0.000000 15 H 3.994885 3.732182 5.070264 1.086993 0.000000 16 H 2.742853 2.139284 3.788122 1.084277 1.820162 17 S 3.240332 2.940601 4.007203 2.365665 2.837203 18 O 2.318923 2.381177 2.797767 2.966091 3.779341 19 O 3.870537 3.167903 4.599285 2.982566 3.336945 16 17 18 19 16 H 0.000000 17 S 2.504960 0.000000 18 O 3.056978 1.508424 0.000000 19 O 2.603668 1.482001 2.537194 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130500 0.366246 -0.451398 2 6 0 -2.181921 1.244657 -0.016155 3 6 0 -0.656851 -0.645831 0.553255 4 6 0 -1.667197 -1.518667 0.032368 5 6 0 -2.862795 -1.037348 -0.428789 6 1 0 -4.083848 0.724469 -0.828213 7 1 0 -2.362569 2.315788 -0.049163 8 1 0 -1.473271 -2.587841 0.039454 9 1 0 -3.621829 -1.728179 -0.786049 10 6 0 -0.922070 0.788667 0.513625 11 6 0 0.061807 1.705042 0.823050 12 1 0 0.943712 1.463482 1.399323 13 1 0 -0.100398 2.762096 0.637047 14 6 0 0.592326 -1.154351 0.930005 15 1 0 0.746145 -2.230018 0.901119 16 1 0 1.198176 -0.643311 1.669897 17 16 0 2.165579 -0.296736 -0.614581 18 8 0 1.482546 1.022191 -0.877720 19 8 0 3.355932 -0.249591 0.266986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1206759 0.6361479 0.5569466 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.4194890285 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.62D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004061 -0.002762 0.002114 Ang= -0.61 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -858.198425637 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075633 -0.000424678 0.000030779 2 6 0.000124689 -0.000040498 0.000229981 3 6 -0.000726456 0.000390193 -0.001231187 4 6 0.000257331 0.000364319 0.000313202 5 6 -0.000253073 0.000189659 -0.000016273 6 1 0.000013781 0.000017032 -0.000039673 7 1 0.000017042 0.000006145 0.000003063 8 1 0.000034650 -0.000019039 -0.000097339 9 1 0.000023567 0.000001256 -0.000029324 10 6 0.000290703 -0.000662863 -0.000693593 11 6 0.000441358 0.000231007 0.000943040 12 1 0.000163916 0.000048243 -0.000111461 13 1 0.000018342 0.000021705 -0.000207806 14 6 0.000771843 -0.000612241 0.000592281 15 1 -0.000007265 -0.000086081 -0.000121313 16 1 0.000465677 0.000427337 -0.000151590 17 16 -0.001570045 -0.001016764 0.000463485 18 8 -0.000475348 0.000981598 -0.000558802 19 8 0.000333656 0.000183671 0.000682530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570045 RMS 0.000471754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003779383 RMS 0.000767416 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01453 0.00827 0.01236 0.01367 0.01592 Eigenvalues --- 0.01820 0.01908 0.02032 0.02184 0.02221 Eigenvalues --- 0.02631 0.02716 0.02836 0.03076 0.03755 Eigenvalues --- 0.05046 0.08667 0.10827 0.11018 0.11375 Eigenvalues --- 0.11702 0.12307 0.12444 0.12710 0.14199 Eigenvalues --- 0.17349 0.18374 0.18684 0.19649 0.20995 Eigenvalues --- 0.23697 0.28221 0.31319 0.32244 0.35079 Eigenvalues --- 0.35332 0.35501 0.35623 0.35766 0.36245 Eigenvalues --- 0.36320 0.37166 0.37350 0.45468 0.53155 Eigenvalues --- 0.54252 0.54871 0.58670 0.66804 0.76564 Eigenvalues --- 0.95979 Eigenvectors required to have negative eigenvalues: R15 D24 D32 D22 D29 1 0.67329 -0.36834 0.29538 -0.28109 0.24620 R16 D19 A29 D33 R8 1 0.18905 0.10833 0.10833 0.10109 -0.09640 RFO step: Lambda0=1.132557214D-04 Lambda=-1.00644734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00919522 RMS(Int)= 0.00009332 Iteration 2 RMS(Cart)= 0.00011531 RMS(Int)= 0.00004231 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57783 0.00015 0.00000 -0.00134 -0.00134 2.57648 R2 2.70056 -0.00022 0.00000 0.00155 0.00155 2.70211 R3 2.05206 0.00001 0.00000 0.00006 0.00006 2.05212 R4 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R5 2.72266 -0.00027 0.00000 0.00206 0.00206 2.72472 R6 2.70829 -0.00039 0.00000 0.00139 0.00140 2.70969 R7 2.75777 -0.00037 0.00000 0.00256 0.00257 2.76033 R8 2.64628 0.00128 0.00000 -0.00442 -0.00442 2.64185 R9 2.58678 0.00012 0.00000 -0.00167 -0.00167 2.58511 R10 2.05346 0.00002 0.00000 0.00009 0.00009 2.05355 R11 2.05365 -0.00001 0.00000 -0.00006 -0.00006 2.05359 R12 2.60721 -0.00020 0.00000 -0.00311 -0.00311 2.60410 R13 2.04248 -0.00047 0.00000 -0.00002 -0.00002 2.04246 R14 2.05126 0.00006 0.00000 0.00017 0.00017 2.05143 R15 4.38213 -0.00164 0.00000 0.06065 0.06065 4.44278 R16 4.49977 0.00034 0.00000 0.02199 0.02199 4.52177 R17 2.05412 0.00008 0.00000 -0.00022 -0.00022 2.05390 R18 2.04899 0.00037 0.00000 0.00019 0.00019 2.04918 R19 2.85051 0.00040 0.00000 -0.00451 -0.00451 2.84600 R20 2.80058 0.00069 0.00000 0.00022 0.00022 2.80080 A1 2.09110 0.00003 0.00000 0.00074 0.00073 2.09183 A2 2.10457 -0.00003 0.00000 -0.00035 -0.00034 2.10422 A3 2.08743 0.00000 0.00000 -0.00039 -0.00039 2.08704 A4 2.10528 0.00011 0.00000 0.00011 0.00011 2.10539 A5 2.11950 -0.00019 0.00000 0.00080 0.00080 2.12030 A6 2.05834 0.00008 0.00000 -0.00088 -0.00088 2.05746 A7 2.04954 0.00001 0.00000 0.00028 0.00028 2.04982 A8 2.10075 0.00023 0.00000 -0.00125 -0.00126 2.09949 A9 2.12513 -0.00025 0.00000 0.00191 0.00190 2.12703 A10 2.12238 0.00002 0.00000 0.00059 0.00059 2.12297 A11 2.06128 0.00000 0.00000 -0.00065 -0.00065 2.06063 A12 2.09906 -0.00002 0.00000 0.00012 0.00012 2.09918 A13 2.11098 -0.00007 0.00000 -0.00048 -0.00048 2.11050 A14 2.08095 0.00004 0.00000 0.00006 0.00006 2.08102 A15 2.09125 0.00003 0.00000 0.00042 0.00042 2.09167 A16 2.07146 0.00021 0.00000 -0.00184 -0.00185 2.06960 A17 2.08959 0.00112 0.00000 -0.00053 -0.00055 2.08904 A18 2.11437 -0.00135 0.00000 0.00353 0.00351 2.11788 A19 2.15676 0.00000 0.00000 0.00122 0.00113 2.15789 A20 2.09649 0.00091 0.00000 0.00127 0.00123 2.09771 A21 1.64771 -0.00378 0.00000 -0.00908 -0.00906 1.63865 A22 2.01632 -0.00072 0.00000 0.00080 0.00073 2.01705 A23 1.82620 0.00188 0.00000 0.00765 0.00766 1.83385 A24 2.06967 -0.00004 0.00000 0.00448 0.00429 2.07396 A25 2.10700 0.00018 0.00000 0.00655 0.00636 2.11336 A26 1.98829 0.00010 0.00000 0.00577 0.00555 1.99384 A27 2.02601 -0.00048 0.00000 -0.00047 -0.00047 2.02554 A28 1.98992 -0.00305 0.00000 -0.00568 -0.00572 1.98420 A29 1.66864 -0.00222 0.00000 -0.00297 -0.00292 1.66572 D1 3.11656 0.00000 0.00000 0.00046 0.00045 3.11701 D2 -0.03782 -0.00004 0.00000 0.00356 0.00356 -0.03426 D3 -0.01047 0.00002 0.00000 0.00056 0.00055 -0.00992 D4 3.11833 -0.00002 0.00000 0.00366 0.00366 3.12200 D5 0.00708 -0.00007 0.00000 0.00135 0.00135 0.00843 D6 -3.13210 0.00004 0.00000 0.00113 0.00114 -3.13097 D7 3.13425 -0.00009 0.00000 0.00125 0.00125 3.13550 D8 -0.00493 0.00002 0.00000 0.00104 0.00104 -0.00389 D9 0.02299 0.00019 0.00000 -0.00732 -0.00731 0.01568 D10 3.03246 -0.00007 0.00000 0.00275 0.00274 3.03520 D11 -3.13106 0.00014 0.00000 -0.00429 -0.00428 -3.13533 D12 -0.12159 -0.00011 0.00000 0.00578 0.00577 -0.11582 D13 -0.05195 0.00010 0.00000 -0.00148 -0.00148 -0.05343 D14 3.12203 -0.00002 0.00000 -0.00353 -0.00353 3.11850 D15 -3.06232 0.00019 0.00000 -0.00960 -0.00960 -3.07192 D16 0.11165 0.00007 0.00000 -0.01165 -0.01165 0.10001 D17 0.02120 -0.00021 0.00000 0.00610 0.00610 0.02730 D18 -2.98631 -0.00015 0.00000 -0.00379 -0.00380 -2.99011 D19 3.02963 -0.00026 0.00000 0.01409 0.01409 3.04372 D20 0.02211 -0.00020 0.00000 0.00420 0.00420 0.02631 D21 -0.09258 0.00004 0.00000 0.00851 0.00855 -0.08403 D22 -2.70045 -0.00049 0.00000 -0.02820 -0.02824 -2.72869 D23 -3.09716 0.00011 0.00000 0.00017 0.00021 -3.09695 D24 0.57815 -0.00041 0.00000 -0.03654 -0.03658 0.54157 D25 0.03901 0.00004 0.00000 -0.00234 -0.00233 0.03667 D26 -3.10501 -0.00007 0.00000 -0.00212 -0.00212 -3.10713 D27 -3.13566 0.00017 0.00000 -0.00026 -0.00025 -3.13591 D28 0.00351 0.00006 0.00000 -0.00004 -0.00004 0.00347 D29 2.92141 0.00043 0.00000 0.02111 0.02111 2.94252 D30 -0.03558 -0.00080 0.00000 -0.00105 -0.00106 -0.03663 D31 -1.95078 -0.00088 0.00000 -0.00469 -0.00469 -1.95548 D32 -0.35563 0.00029 0.00000 0.03101 0.03102 -0.32462 D33 2.97057 -0.00094 0.00000 0.00885 0.00885 2.97942 D34 1.05536 -0.00101 0.00000 0.00521 0.00521 1.06057 D35 -1.29274 0.00137 0.00000 -0.00450 -0.00455 -1.29729 D36 2.84887 0.00127 0.00000 -0.00457 -0.00454 2.84433 D37 -1.40863 0.00016 0.00000 0.00904 0.00903 -1.39960 D38 -1.06136 0.00064 0.00000 0.00567 0.00569 -1.05568 Item Value Threshold Converged? Maximum Force 0.003779 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.034875 0.001800 NO RMS Displacement 0.009192 0.001200 NO Predicted change in Energy= 6.684221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076945 0.291484 -0.507487 2 6 0 -2.155165 1.204980 -0.089456 3 6 0 -0.608003 -0.631226 0.590473 4 6 0 -1.591889 -1.544032 0.085661 5 6 0 -2.784398 -1.105506 -0.421276 6 1 0 -4.028242 0.615540 -0.918924 7 1 0 -2.355090 2.270126 -0.170323 8 1 0 -1.378430 -2.608092 0.141427 9 1 0 -3.522400 -1.824580 -0.766581 10 6 0 -0.895840 0.796712 0.481836 11 6 0 0.059859 1.745010 0.775657 12 1 0 0.944887 1.541517 1.361743 13 1 0 -0.120323 2.790781 0.546821 14 6 0 0.634185 -1.102833 1.025192 15 1 0 0.809055 -2.175318 1.047431 16 1 0 1.229424 -0.539899 1.735595 17 16 0 2.238656 -0.289183 -0.549157 18 8 0 1.540824 1.000720 -0.891691 19 8 0 3.403804 -0.177481 0.360033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363416 0.000000 3 C 2.855274 2.495530 0.000000 4 C 2.434407 2.811586 1.433905 0.000000 5 C 1.429894 2.417516 2.446482 1.367980 0.000000 6 H 1.085936 2.131636 3.940906 3.407162 2.181008 7 H 2.133022 1.086759 3.471163 3.898180 3.412063 8 H 3.422512 3.898223 2.168686 1.086692 2.133342 9 H 2.177909 3.392059 3.429198 2.128825 1.086715 10 C 2.447700 1.441859 1.460705 2.473969 2.828550 11 C 3.687647 2.438522 2.475244 3.744619 4.200939 12 H 4.607791 3.439413 2.779772 4.193356 4.908508 13 H 4.012439 2.657103 3.456858 4.600954 4.818253 14 C 4.250378 3.787997 1.398007 2.456172 3.712006 15 H 4.858382 4.637405 2.145013 2.662340 4.026724 16 H 4.926199 4.222661 2.166975 3.419119 4.591598 17 S 5.347386 4.663638 3.085323 4.080529 5.090561 18 O 4.687689 3.787564 3.078558 4.152695 4.833738 19 O 6.555351 5.745901 4.043956 5.186491 6.305991 6 7 8 9 10 6 H 0.000000 7 H 2.469311 0.000000 8 H 4.305537 4.984784 0.000000 9 H 2.496652 4.299390 2.456619 0.000000 10 C 3.436116 2.173861 3.455642 3.915167 0.000000 11 C 4.567262 2.646244 4.628220 5.287065 1.378028 12 H 5.548953 3.710518 4.909809 5.984732 2.171922 13 H 4.706582 2.404072 5.558328 5.882237 2.140552 14 C 5.335786 4.662819 2.664106 4.583510 2.498897 15 H 5.920716 5.590770 2.406912 4.709051 3.472683 16 H 6.002046 4.937358 3.690487 5.521877 2.806277 17 S 6.342654 5.272199 4.351730 5.966112 3.473785 18 O 5.582437 4.160519 4.755302 5.799501 2.804556 19 O 7.582870 6.279882 5.368930 7.207947 4.410309 11 12 13 14 15 11 C 0.000000 12 H 1.080824 0.000000 13 H 1.085572 1.832874 0.000000 14 C 2.915876 2.683727 3.994790 0.000000 15 H 4.000516 3.732573 5.077055 1.086875 0.000000 16 H 2.740470 2.133780 3.785291 1.084379 1.823424 17 S 3.261936 2.945647 4.031392 2.390592 2.854884 18 O 2.351016 2.392816 2.834263 2.986867 3.792479 19 O 3.879521 3.163013 4.611392 2.994913 3.346131 16 17 18 19 16 H 0.000000 17 S 2.510279 0.000000 18 O 3.061554 1.506037 0.000000 19 O 2.598355 1.482118 2.534889 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130738 0.363394 -0.456923 2 6 0 -2.186945 1.243664 -0.017285 3 6 0 -0.658965 -0.643940 0.557081 4 6 0 -1.666321 -1.518861 0.031888 5 6 0 -2.859916 -1.040445 -0.434823 6 1 0 -4.083447 0.719596 -0.837347 7 1 0 -2.370571 2.314308 -0.049665 8 1 0 -1.469576 -2.587570 0.038998 9 1 0 -3.615520 -1.732481 -0.796898 10 6 0 -0.924951 0.791691 0.513799 11 6 0 0.051202 1.711456 0.830217 12 1 0 0.942646 1.469339 1.391364 13 1 0 -0.115542 2.768704 0.648855 14 6 0 0.582510 -1.153128 0.949372 15 1 0 0.739963 -2.228222 0.923323 16 1 0 1.199060 -0.630289 1.672133 17 16 0 2.173034 -0.298953 -0.617647 18 8 0 1.490880 1.015179 -0.893093 19 8 0 3.355267 -0.244320 0.274548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1070924 0.6339361 0.5560807 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 678.4864486641 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= 4.60D-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_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001418 0.000673 -0.000297 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) = -858.198443310 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036325 0.000140694 0.000034503 2 6 -0.000122008 -0.000006554 -0.000164612 3 6 0.000677253 -0.000070207 -0.000336131 4 6 -0.000112803 -0.000076339 -0.000106860 5 6 0.000066654 -0.000106077 0.000029996 6 1 0.000003127 0.000006399 0.000000222 7 1 0.000003418 -0.000005473 -0.000006574 8 1 -0.000005042 0.000004240 0.000005776 9 1 0.000004982 -0.000005133 0.000006474 10 6 0.000528689 0.000324034 -0.000034855 11 6 -0.000455399 -0.000066599 0.000945828 12 1 0.000130005 0.000081163 -0.000154380 13 1 -0.000099667 -0.000034384 -0.000128571 14 6 0.000038684 -0.000380060 0.000332185 15 1 -0.000097733 -0.000020876 0.000057987 16 1 -0.000006233 0.000065327 -0.000204016 17 16 -0.001179452 0.000363863 0.000463403 18 8 0.000454681 -0.000171757 -0.000845497 19 8 0.000134520 -0.000042260 0.000105121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179452 RMS 0.000304664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827019 RMS 0.000379106 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01542 0.00724 0.01233 0.01377 0.01588 Eigenvalues --- 0.01819 0.01907 0.02032 0.02184 0.02220 Eigenvalues --- 0.02632 0.02722 0.02841 0.03055 0.03776 Eigenvalues --- 0.05070 0.08621 0.10819 0.11026 0.11377 Eigenvalues --- 0.11702 0.12305 0.12444 0.12712 0.14202 Eigenvalues --- 0.17296 0.18397 0.18666 0.19651 0.21062 Eigenvalues --- 0.23630 0.28200 0.31322 0.32244 0.35070 Eigenvalues --- 0.35330 0.35486 0.35622 0.35763 0.36239 Eigenvalues --- 0.36319 0.37165 0.37350 0.45590 0.53056 Eigenvalues --- 0.54229 0.54875 0.58428 0.66877 0.76416 Eigenvalues --- 0.94715 Eigenvectors required to have negative eigenvalues: R15 D24 D32 D29 D22 1 0.68125 -0.35049 0.31280 0.26989 -0.26395 R16 D19 R8 D33 R19 1 0.20777 0.10719 -0.09345 0.09101 -0.08635 RFO step: Lambda0=6.792109952D-06 Lambda=-3.40325145D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01016436 RMS(Int)= 0.00010110 Iteration 2 RMS(Cart)= 0.00017640 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57648 -0.00010 0.00000 0.00054 0.00054 2.57702 R2 2.70211 0.00011 0.00000 -0.00103 -0.00103 2.70108 R3 2.05212 0.00000 0.00000 -0.00001 -0.00001 2.05211 R4 2.05368 -0.00001 0.00000 -0.00001 -0.00001 2.05366 R5 2.72472 0.00009 0.00000 -0.00071 -0.00071 2.72400 R6 2.70969 0.00014 0.00000 -0.00155 -0.00155 2.70814 R7 2.76033 0.00056 0.00000 -0.00180 -0.00180 2.75854 R8 2.64185 0.00011 0.00000 0.00260 0.00260 2.64446 R9 2.58511 -0.00004 0.00000 0.00087 0.00087 2.58598 R10 2.05355 0.00000 0.00000 0.00000 0.00000 2.05355 R11 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R12 2.60410 -0.00053 0.00000 0.00113 0.00113 2.60523 R13 2.04246 -0.00031 0.00000 0.00005 0.00005 2.04252 R14 2.05143 0.00001 0.00000 0.00004 0.00004 2.05147 R15 4.44278 -0.00051 0.00000 -0.01126 -0.01126 4.43152 R16 4.52177 0.00042 0.00000 0.00316 0.00316 4.52492 R17 2.05390 0.00001 0.00000 0.00010 0.00010 2.05400 R18 2.04918 -0.00010 0.00000 -0.00007 -0.00007 2.04911 R19 2.84600 -0.00063 0.00000 0.00192 0.00192 2.84792 R20 2.80080 0.00017 0.00000 0.00117 0.00117 2.80197 A1 2.09183 0.00003 0.00000 -0.00019 -0.00019 2.09164 A2 2.10422 -0.00002 0.00000 -0.00002 -0.00002 2.10420 A3 2.08704 -0.00001 0.00000 0.00021 0.00021 2.08724 A4 2.10539 0.00000 0.00000 0.00002 0.00002 2.10541 A5 2.12030 -0.00001 0.00000 -0.00030 -0.00030 2.11999 A6 2.05746 0.00001 0.00000 0.00029 0.00029 2.05776 A7 2.04982 -0.00021 0.00000 0.00036 0.00036 2.05018 A8 2.09949 -0.00029 0.00000 0.00059 0.00059 2.10008 A9 2.12703 0.00051 0.00000 -0.00111 -0.00111 2.12592 A10 2.12297 0.00007 0.00000 -0.00021 -0.00021 2.12276 A11 2.06063 -0.00003 0.00000 0.00037 0.00037 2.06100 A12 2.09918 -0.00004 0.00000 -0.00017 -0.00017 2.09901 A13 2.11050 0.00007 0.00000 -0.00012 -0.00012 2.11038 A14 2.08102 -0.00003 0.00000 0.00020 0.00020 2.08121 A15 2.09167 -0.00004 0.00000 -0.00008 -0.00008 2.09159 A16 2.06960 0.00004 0.00000 0.00037 0.00037 2.06997 A17 2.08904 0.00001 0.00000 -0.00030 -0.00030 2.08874 A18 2.11788 -0.00006 0.00000 -0.00030 -0.00030 2.11758 A19 2.15789 0.00019 0.00000 0.00161 0.00161 2.15951 A20 2.09771 0.00030 0.00000 -0.00089 -0.00090 2.09681 A21 1.63865 -0.00183 0.00000 -0.00611 -0.00612 1.63253 A22 2.01705 -0.00038 0.00000 -0.00067 -0.00066 2.01639 A23 1.83385 0.00077 0.00000 -0.00008 -0.00008 1.83377 A24 2.07396 -0.00007 0.00000 -0.00179 -0.00181 2.07215 A25 2.11336 -0.00001 0.00000 -0.00218 -0.00220 2.11116 A26 1.99384 0.00009 0.00000 -0.00087 -0.00089 1.99294 A27 2.02554 0.00015 0.00000 -0.00178 -0.00178 2.02376 A28 1.98420 -0.00170 0.00000 -0.01293 -0.01294 1.97126 A29 1.66572 -0.00119 0.00000 -0.01814 -0.01813 1.64759 D1 3.11701 -0.00001 0.00000 -0.00104 -0.00104 3.11597 D2 -0.03426 -0.00001 0.00000 -0.00022 -0.00022 -0.03448 D3 -0.00992 -0.00001 0.00000 -0.00051 -0.00051 -0.01043 D4 3.12200 -0.00001 0.00000 0.00031 0.00031 3.12230 D5 0.00843 -0.00001 0.00000 0.00094 0.00093 0.00936 D6 -3.13097 -0.00001 0.00000 0.00084 0.00084 -3.13012 D7 3.13550 -0.00001 0.00000 0.00041 0.00041 3.13591 D8 -0.00389 -0.00001 0.00000 0.00032 0.00032 -0.00357 D9 0.01568 0.00004 0.00000 -0.00181 -0.00181 0.01387 D10 3.03520 -0.00006 0.00000 -0.00392 -0.00392 3.03128 D11 -3.13533 0.00005 0.00000 -0.00101 -0.00101 -3.13635 D12 -0.11582 -0.00006 0.00000 -0.00312 -0.00312 -0.11894 D13 -0.05343 0.00005 0.00000 -0.00250 -0.00250 -0.05593 D14 3.11850 0.00006 0.00000 -0.00208 -0.00208 3.11641 D15 -3.07192 -0.00010 0.00000 -0.00099 -0.00099 -3.07291 D16 0.10001 -0.00009 0.00000 -0.00058 -0.00058 0.09943 D17 0.02730 -0.00006 0.00000 0.00310 0.00310 0.03040 D18 -2.99011 0.00004 0.00000 0.00525 0.00525 -2.98486 D19 3.04372 0.00002 0.00000 0.00170 0.00170 3.04542 D20 0.02631 0.00013 0.00000 0.00384 0.00384 0.03015 D21 -0.08403 -0.00005 0.00000 -0.00161 -0.00160 -0.08563 D22 -2.72869 -0.00009 0.00000 0.00962 0.00962 -2.71907 D23 -3.09695 -0.00015 0.00000 -0.00015 -0.00014 -3.09709 D24 0.54157 -0.00019 0.00000 0.01108 0.01108 0.55265 D25 0.03667 -0.00001 0.00000 0.00049 0.00049 0.03716 D26 -3.10713 0.00000 0.00000 0.00058 0.00058 -3.10655 D27 -3.13591 -0.00002 0.00000 0.00007 0.00007 -3.13584 D28 0.00347 -0.00002 0.00000 0.00016 0.00016 0.00363 D29 2.94252 0.00053 0.00000 0.00012 0.00012 2.94264 D30 -0.03663 -0.00028 0.00000 -0.00023 -0.00022 -0.03686 D31 -1.95548 -0.00011 0.00000 0.00405 0.00405 -1.95143 D32 -0.32462 0.00043 0.00000 -0.00200 -0.00200 -0.32661 D33 2.97942 -0.00038 0.00000 -0.00234 -0.00234 2.97708 D34 1.06057 -0.00021 0.00000 0.00193 0.00193 1.06250 D35 -1.29729 0.00064 0.00000 -0.02109 -0.02109 -1.31837 D36 2.84433 0.00079 0.00000 -0.01789 -0.01790 2.82643 D37 -1.39960 -0.00012 0.00000 0.01834 0.01834 -1.38126 D38 -1.05568 0.00014 0.00000 0.01219 0.01219 -1.04349 Item Value Threshold Converged? Maximum Force 0.001827 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.049879 0.001800 NO RMS Displacement 0.010198 0.001200 NO Predicted change in Energy=-1.364682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075698 0.292747 -0.504804 2 6 0 -2.152440 1.205100 -0.086604 3 6 0 -0.606634 -0.632697 0.588912 4 6 0 -1.590211 -1.543930 0.082986 5 6 0 -2.783567 -1.103976 -0.421962 6 1 0 -4.027420 0.618162 -0.914165 7 1 0 -2.351561 2.270518 -0.165770 8 1 0 -1.377018 -2.608177 0.136134 9 1 0 -3.522027 -1.822250 -0.767936 10 6 0 -0.892770 0.794698 0.481435 11 6 0 0.066225 1.741806 0.771139 12 1 0 0.953123 1.538931 1.354660 13 1 0 -0.113200 2.787378 0.540710 14 6 0 0.637032 -1.104966 1.023120 15 1 0 0.809992 -2.177833 1.044411 16 1 0 1.226468 -0.545594 1.741083 17 16 0 2.230762 -0.289651 -0.538060 18 8 0 1.523520 0.989538 -0.905071 19 8 0 3.389392 -0.151086 0.376757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363703 0.000000 3 C 2.854634 2.494662 0.000000 4 C 2.434245 2.811055 1.433084 0.000000 5 C 1.429348 2.417151 2.446019 1.368441 0.000000 6 H 1.085932 2.131878 3.940263 3.407189 2.180640 7 H 2.133283 1.086752 3.470298 3.897633 3.411667 8 H 3.422232 3.897688 2.168183 1.086691 2.133653 9 H 2.177535 3.391877 3.428643 2.129189 1.086710 10 C 2.447406 1.441481 1.459754 2.472725 2.827756 11 C 3.687748 2.438494 2.474715 3.743447 4.200391 12 H 4.608902 3.439943 2.781219 4.194011 4.909602 13 H 4.011568 2.656243 3.455823 4.599055 4.816662 14 C 4.251178 3.788014 1.399386 2.457062 3.713323 15 H 4.858232 4.636749 2.145170 2.662170 4.027045 16 H 4.924982 4.221657 2.166875 3.417549 4.590309 17 S 5.338428 4.653016 3.072225 4.069244 5.081348 18 O 4.668890 3.772139 3.066135 4.134009 4.813231 19 O 6.539994 5.724146 4.030531 5.179069 6.296934 6 7 8 9 10 6 H 0.000000 7 H 2.469591 0.000000 8 H 4.305465 4.984229 0.000000 9 H 2.496481 4.299226 2.456845 0.000000 10 C 3.435826 2.173704 3.454459 3.914376 0.000000 11 C 4.567358 2.646323 4.626936 5.286474 1.378627 12 H 5.549882 3.710507 4.910485 5.985810 2.173413 13 H 4.705665 2.403439 5.556342 5.880590 2.140564 14 C 5.336606 4.662514 2.665105 4.584774 2.498488 15 H 5.920656 5.589972 2.406902 4.709292 3.471640 16 H 6.000667 4.936483 3.688936 5.520257 2.806112 17 S 6.334858 5.262200 4.341218 5.957876 3.460006 18 O 5.563357 4.147737 4.737169 5.777759 2.792636 19 O 7.567518 6.254362 5.367854 7.202140 4.386613 11 12 13 14 15 11 C 0.000000 12 H 1.080853 0.000000 13 H 1.085593 1.832533 0.000000 14 C 2.914348 2.683285 3.993233 0.000000 15 H 3.998930 3.732436 5.075364 1.086928 0.000000 16 H 2.742107 2.137588 3.787388 1.084344 1.822912 17 S 3.244387 2.925485 4.015721 2.375289 2.843947 18 O 2.345058 2.394487 2.828668 2.981732 3.787062 19 O 3.844739 3.122156 4.574888 2.983816 3.347651 16 17 18 19 16 H 0.000000 17 S 2.503719 0.000000 18 O 3.073597 1.507054 0.000000 19 O 2.587521 1.482739 2.534874 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127253 0.369754 -0.447693 2 6 0 -2.179383 1.246618 -0.009131 3 6 0 -0.654681 -0.645774 0.554316 4 6 0 -1.664545 -1.516620 0.029403 5 6 0 -2.859268 -1.034154 -0.431566 6 1 0 -4.080664 0.729394 -0.823079 7 1 0 -2.360407 2.317802 -0.037871 8 1 0 -1.469941 -2.585742 0.031920 9 1 0 -3.617429 -1.723552 -0.793316 10 6 0 -0.916592 0.789748 0.514792 11 6 0 0.065127 1.706329 0.825789 12 1 0 0.959396 1.462600 1.381776 13 1 0 -0.099532 2.763970 0.644697 14 6 0 0.588357 -1.158301 0.942199 15 1 0 0.741960 -2.233934 0.913340 16 1 0 1.201906 -0.641313 1.671639 17 16 0 2.165944 -0.303409 -0.614199 18 8 0 1.475277 1.002809 -0.910826 19 8 0 3.344603 -0.225343 0.282005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1132235 0.6370196 0.5588149 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.3974691696 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= 4.60D-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_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000779 0.000388 Ang= 0.10 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) = -858.198463039 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013200 0.000055195 0.000022563 2 6 -0.000009116 0.000003912 -0.000084600 3 6 0.000450781 -0.000041741 -0.000259746 4 6 -0.000095726 -0.000073996 -0.000047566 5 6 0.000027130 -0.000052159 0.000003566 6 1 0.000004140 0.000006666 -0.000003930 7 1 -0.000000218 -0.000003789 -0.000013922 8 1 -0.000013104 0.000001165 0.000022926 9 1 0.000002814 -0.000005866 0.000007141 10 6 0.000110795 0.000143723 0.000027630 11 6 -0.000060991 0.000073305 0.000297192 12 1 0.000099200 -0.000003499 -0.000036702 13 1 -0.000112988 -0.000032248 -0.000072013 14 6 0.000208695 -0.000145137 0.000106421 15 1 -0.000037873 -0.000025254 0.000030736 16 1 -0.000033614 0.000022661 -0.000015844 17 16 -0.000737336 0.000109671 0.000228333 18 8 0.000285676 -0.000010422 -0.000205216 19 8 -0.000075064 -0.000022185 -0.000006968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737336 RMS 0.000150137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001397492 RMS 0.000278675 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01549 0.00986 0.01232 0.01382 0.01582 Eigenvalues --- 0.01814 0.01904 0.02030 0.02184 0.02219 Eigenvalues --- 0.02632 0.02718 0.02845 0.03089 0.03782 Eigenvalues --- 0.05082 0.08502 0.10799 0.11030 0.11376 Eigenvalues --- 0.11702 0.12299 0.12444 0.12713 0.14180 Eigenvalues --- 0.17219 0.18412 0.18646 0.19649 0.21108 Eigenvalues --- 0.23537 0.28127 0.31319 0.32243 0.35062 Eigenvalues --- 0.35330 0.35487 0.35622 0.35761 0.36235 Eigenvalues --- 0.36319 0.37165 0.37350 0.45635 0.52902 Eigenvalues --- 0.54202 0.54872 0.58156 0.66878 0.76240 Eigenvalues --- 0.92999 Eigenvectors required to have negative eigenvalues: R15 D24 D32 D22 D29 1 0.68147 -0.35637 0.30490 -0.27077 0.25878 R16 D19 R8 D33 A29 1 0.20321 0.10571 -0.09481 0.09413 0.08890 RFO step: Lambda0=5.770640463D-07 Lambda=-1.24850035D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362216 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57702 -0.00001 0.00000 -0.00007 -0.00007 2.57695 R2 2.70108 0.00010 0.00000 0.00010 0.00010 2.70118 R3 2.05211 0.00000 0.00000 -0.00001 -0.00001 2.05211 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72400 0.00000 0.00000 0.00021 0.00021 2.72421 R6 2.70814 0.00011 0.00000 0.00008 0.00008 2.70822 R7 2.75854 0.00030 0.00000 0.00032 0.00032 2.75886 R8 2.64446 0.00021 0.00000 0.00017 0.00017 2.64462 R9 2.58598 0.00002 0.00000 0.00004 0.00004 2.58602 R10 2.05355 0.00000 0.00000 -0.00001 -0.00001 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05359 R12 2.60523 -0.00030 0.00000 -0.00020 -0.00020 2.60503 R13 2.04252 -0.00014 0.00000 0.00032 0.00032 2.04284 R14 2.05147 0.00000 0.00000 0.00001 0.00001 2.05149 R15 4.43152 -0.00055 0.00000 0.00646 0.00645 4.43797 R16 4.52492 0.00027 0.00000 0.00543 0.00543 4.53036 R17 2.05400 0.00002 0.00000 0.00005 0.00005 2.05405 R18 2.04911 -0.00002 0.00000 -0.00007 -0.00007 2.04905 R19 2.84792 -0.00040 0.00000 -0.00045 -0.00045 2.84747 R20 2.80197 -0.00006 0.00000 0.00027 0.00027 2.80224 A1 2.09164 0.00002 0.00000 -0.00001 -0.00001 2.09163 A2 2.10420 -0.00002 0.00000 -0.00001 -0.00001 2.10419 A3 2.08724 0.00000 0.00000 0.00003 0.00003 2.08727 A4 2.10541 0.00003 0.00000 -0.00006 -0.00006 2.10535 A5 2.11999 -0.00007 0.00000 0.00008 0.00008 2.12007 A6 2.05776 0.00004 0.00000 -0.00002 -0.00002 2.05774 A7 2.05018 -0.00015 0.00000 -0.00002 -0.00002 2.05016 A8 2.10008 -0.00002 0.00000 0.00007 0.00007 2.10014 A9 2.12592 0.00018 0.00000 0.00006 0.00006 2.12598 A10 2.12276 0.00001 0.00000 -0.00001 -0.00001 2.12276 A11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 A12 2.09901 -0.00001 0.00000 -0.00001 -0.00001 2.09900 A13 2.11038 0.00006 0.00000 0.00005 0.00005 2.11043 A14 2.08121 -0.00002 0.00000 0.00002 0.00002 2.08123 A15 2.09159 -0.00004 0.00000 -0.00008 -0.00008 2.09152 A16 2.06997 0.00012 0.00000 -0.00011 -0.00011 2.06986 A17 2.08874 0.00031 0.00000 -0.00026 -0.00026 2.08848 A18 2.11758 -0.00044 0.00000 0.00036 0.00036 2.11794 A19 2.15951 -0.00004 0.00000 0.00057 0.00056 2.16007 A20 2.09681 0.00035 0.00000 -0.00058 -0.00058 2.09623 A21 1.63253 -0.00140 0.00000 -0.00412 -0.00412 1.62841 A22 2.01639 -0.00024 0.00000 0.00046 0.00046 2.01685 A23 1.83377 0.00062 0.00000 0.00201 0.00201 1.83577 A24 2.07215 -0.00002 0.00000 -0.00048 -0.00048 2.07167 A25 2.11116 -0.00004 0.00000 -0.00060 -0.00060 2.11056 A26 1.99294 0.00004 0.00000 0.00020 0.00020 1.99314 A27 2.02376 0.00003 0.00000 -0.00072 -0.00072 2.02305 A28 1.97126 -0.00105 0.00000 -0.00605 -0.00605 1.96521 A29 1.64759 -0.00069 0.00000 -0.00636 -0.00636 1.64123 D1 3.11597 -0.00002 0.00000 -0.00040 -0.00040 3.11557 D2 -0.03448 -0.00002 0.00000 0.00025 0.00025 -0.03423 D3 -0.01043 -0.00001 0.00000 -0.00016 -0.00016 -0.01059 D4 3.12230 -0.00001 0.00000 0.00050 0.00050 3.12280 D5 0.00936 -0.00001 0.00000 0.00020 0.00020 0.00956 D6 -3.13012 -0.00001 0.00000 -0.00004 -0.00004 -3.13016 D7 3.13591 -0.00002 0.00000 -0.00004 -0.00004 3.13587 D8 -0.00357 -0.00002 0.00000 -0.00028 -0.00028 -0.00385 D9 0.01387 0.00006 0.00000 -0.00090 -0.00090 0.01297 D10 3.03128 -0.00007 0.00000 -0.00094 -0.00094 3.03034 D11 -3.13635 0.00006 0.00000 -0.00026 -0.00026 -3.13661 D12 -0.11894 -0.00007 0.00000 -0.00030 -0.00030 -0.11924 D13 -0.05593 0.00004 0.00000 -0.00068 -0.00068 -0.05661 D14 3.11641 0.00005 0.00000 -0.00029 -0.00029 3.11613 D15 -3.07291 -0.00005 0.00000 -0.00154 -0.00154 -3.07446 D16 0.09943 -0.00003 0.00000 -0.00115 -0.00115 0.09828 D17 0.03040 -0.00006 0.00000 0.00109 0.00109 0.03149 D18 -2.98486 0.00001 0.00000 0.00117 0.00117 -2.98369 D19 3.04542 0.00000 0.00000 0.00197 0.00197 3.04739 D20 0.03015 0.00008 0.00000 0.00205 0.00205 0.03221 D21 -0.08563 -0.00002 0.00000 0.00005 0.00005 -0.08558 D22 -2.71907 0.00003 0.00000 0.00196 0.00196 -2.71712 D23 -3.09709 -0.00008 0.00000 -0.00085 -0.00085 -3.09794 D24 0.55265 -0.00003 0.00000 0.00106 0.00106 0.55371 D25 0.03716 0.00000 0.00000 0.00003 0.00003 0.03719 D26 -3.10655 0.00000 0.00000 0.00027 0.00027 -3.10628 D27 -3.13584 -0.00001 0.00000 -0.00037 -0.00037 -3.13621 D28 0.00363 -0.00001 0.00000 -0.00013 -0.00013 0.00350 D29 2.94264 0.00032 0.00000 0.00443 0.00443 2.94707 D30 -0.03686 -0.00018 0.00000 0.00097 0.00097 -0.03589 D31 -1.95143 -0.00011 0.00000 0.00137 0.00137 -1.95006 D32 -0.32661 0.00023 0.00000 0.00435 0.00435 -0.32226 D33 2.97708 -0.00027 0.00000 0.00089 0.00089 2.97797 D34 1.06250 -0.00021 0.00000 0.00130 0.00129 1.06380 D35 -1.31837 0.00074 0.00000 -0.00477 -0.00477 -1.32314 D36 2.82643 0.00072 0.00000 -0.00317 -0.00316 2.82326 D37 -1.38126 -0.00007 0.00000 0.00552 0.00552 -1.37574 D38 -1.04349 0.00018 0.00000 0.00389 0.00390 -1.03959 Item Value Threshold Converged? Maximum Force 0.001397 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.015036 0.001800 NO RMS Displacement 0.003625 0.001200 NO Predicted change in Energy=-5.954818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074450 0.293166 -0.504415 2 6 0 -2.151532 1.205375 -0.085279 3 6 0 -0.605182 -0.632701 0.588827 4 6 0 -1.588380 -1.543723 0.081662 5 6 0 -2.781805 -1.103590 -0.423029 6 1 0 -4.026191 0.618698 -0.913635 7 1 0 -2.350927 2.270794 -0.163697 8 1 0 -1.375005 -2.607971 0.133984 9 1 0 -3.520009 -1.821790 -0.769707 10 6 0 -0.891459 0.794897 0.482093 11 6 0 0.067254 1.742205 0.771571 12 1 0 0.956773 1.539082 1.351317 13 1 0 -0.113594 2.787749 0.542094 14 6 0 0.637979 -1.105201 1.024512 15 1 0 0.810290 -2.178202 1.045732 16 1 0 1.225345 -0.546400 1.744560 17 16 0 2.225029 -0.291789 -0.536992 18 8 0 1.518400 0.984988 -0.912508 19 8 0 3.381435 -0.146869 0.379887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363664 0.000000 3 C 2.854767 2.494822 0.000000 4 C 2.434349 2.811147 1.433128 0.000000 5 C 1.429403 2.417154 2.446073 1.368463 0.000000 6 H 1.085929 2.131832 3.940392 3.407286 2.180703 7 H 2.133211 1.086751 3.470476 3.897720 3.411653 8 H 3.422319 3.897779 2.168226 1.086688 2.133662 9 H 2.177599 3.391886 3.428667 2.129164 1.086712 10 C 2.447526 1.441591 1.459926 2.472891 2.827880 11 C 3.687568 2.438317 2.475024 3.743584 4.200327 12 H 4.609426 3.440455 2.781679 4.194462 4.910090 13 H 4.010586 2.655315 3.455911 4.598766 4.815946 14 C 4.251491 3.788372 1.399473 2.457222 3.713528 15 H 4.858170 4.636827 2.144970 2.661881 4.026809 16 H 4.924530 4.221413 2.166563 3.417153 4.589787 17 S 5.331765 4.647562 3.064928 4.061054 5.073499 18 O 4.662556 3.768458 3.062764 4.127328 4.805570 19 O 6.531009 5.714776 4.021543 5.170996 6.288522 6 7 8 9 10 6 H 0.000000 7 H 2.469481 0.000000 8 H 4.305541 4.984315 0.000000 9 H 2.496580 4.299214 2.456782 0.000000 10 C 3.435934 2.173790 3.454636 3.914502 0.000000 11 C 4.567108 2.646079 4.627166 5.286402 1.378521 12 H 5.550409 3.711004 4.910921 5.986299 2.173781 13 H 4.704503 2.402300 5.556214 5.879824 2.140125 14 C 5.336920 4.662911 2.665232 4.584930 2.498754 15 H 5.920583 5.590132 2.406553 4.708963 3.471737 16 H 6.000173 4.936370 3.688611 5.519650 2.806022 17 S 6.328396 5.257904 4.333031 5.949833 3.454261 18 O 5.556677 4.145565 4.730359 5.769224 2.790783 19 O 7.558586 6.245043 5.361084 7.194224 4.376642 11 12 13 14 15 11 C 0.000000 12 H 1.081022 0.000000 13 H 1.085601 1.832948 0.000000 14 C 2.915034 2.683405 3.994077 0.000000 15 H 3.999607 3.732698 5.076207 1.086955 0.000000 16 H 2.743282 2.139160 3.788830 1.084309 1.823022 17 S 3.241213 2.919978 4.014616 2.370372 2.839904 18 O 2.348473 2.397363 2.833588 2.982629 3.787069 19 O 3.834816 3.108873 4.566566 2.976658 3.343718 16 17 18 19 16 H 0.000000 17 S 2.503932 0.000000 18 O 3.080754 1.506817 0.000000 19 O 2.582767 1.482884 2.534223 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124817 0.369711 -0.446065 2 6 0 -2.177242 1.246697 -0.007233 3 6 0 -0.651455 -0.645477 0.554719 4 6 0 -1.661027 -1.516406 0.029261 5 6 0 -2.856090 -1.034124 -0.431087 6 1 0 -4.078463 0.729175 -0.821012 7 1 0 -2.358728 2.317815 -0.035471 8 1 0 -1.466066 -2.585460 0.031194 9 1 0 -3.614036 -1.723667 -0.793013 10 6 0 -0.913761 0.790159 0.515620 11 6 0 0.067642 1.707224 0.825714 12 1 0 0.964729 1.463696 1.377563 13 1 0 -0.098685 2.764736 0.645347 14 6 0 0.591357 -1.157950 0.943712 15 1 0 0.744487 -2.233683 0.915053 16 1 0 1.203083 -0.641256 1.674837 17 16 0 2.161419 -0.305024 -0.613877 18 8 0 1.470793 0.998930 -0.919226 19 8 0 3.338374 -0.220178 0.284187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1116722 0.6386204 0.5602809 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.7306808078 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= 4.60D-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_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000486 -0.000251 -0.000070 Ang= 0.06 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) = -858.198470212 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005861 -0.000011476 0.000014282 2 6 0.000024546 -0.000001105 -0.000047520 3 6 0.000066418 0.000008491 -0.000159213 4 6 0.000014215 0.000018872 -0.000006549 5 6 -0.000001040 0.000007519 -0.000015275 6 1 0.000002195 0.000001334 -0.000002833 7 1 0.000002683 -0.000000961 -0.000005913 8 1 -0.000011659 -0.000001200 0.000024999 9 1 -0.000001183 -0.000000801 0.000006568 10 6 0.000002355 -0.000023386 0.000074831 11 6 0.000023979 0.000048845 0.000151458 12 1 -0.000002557 0.000027654 -0.000066467 13 1 -0.000073669 -0.000020654 -0.000035392 14 6 0.000067669 -0.000062422 0.000002105 15 1 -0.000001691 -0.000010495 0.000020035 16 1 0.000020889 0.000007955 -0.000033278 17 16 -0.000282470 -0.000003165 0.000230859 18 8 0.000144104 0.000027337 -0.000054173 19 8 0.000011075 -0.000012342 -0.000098523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282470 RMS 0.000067186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000517578 RMS 0.000099697 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01434 0.01202 0.01353 0.01557 0.01569 Eigenvalues --- 0.01801 0.01906 0.02030 0.02184 0.02221 Eigenvalues --- 0.02629 0.02704 0.02850 0.03225 0.03783 Eigenvalues --- 0.05096 0.08185 0.10740 0.11035 0.11375 Eigenvalues --- 0.11702 0.12291 0.12443 0.12714 0.14243 Eigenvalues --- 0.17069 0.18431 0.18621 0.19654 0.21161 Eigenvalues --- 0.23395 0.28040 0.31315 0.32243 0.35046 Eigenvalues --- 0.35330 0.35478 0.35621 0.35758 0.36228 Eigenvalues --- 0.36317 0.37164 0.37351 0.45747 0.52507 Eigenvalues --- 0.54157 0.54869 0.57744 0.66835 0.75956 Eigenvalues --- 0.89903 Eigenvectors required to have negative eigenvalues: R15 D24 D32 D22 D29 1 0.66912 -0.36267 0.28973 -0.27685 0.24395 R16 D35 A29 D37 D36 1 0.18929 0.12340 0.12170 -0.11540 0.11004 RFO step: Lambda0=2.238405382D-08 Lambda=-2.27018720D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116391 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57695 0.00000 0.00000 0.00007 0.00007 2.57702 R2 2.70118 -0.00001 0.00000 -0.00024 -0.00024 2.70094 R3 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72421 -0.00001 0.00000 -0.00004 -0.00004 2.72418 R6 2.70822 -0.00001 0.00000 -0.00045 -0.00045 2.70777 R7 2.75886 0.00006 0.00000 -0.00036 -0.00036 2.75850 R8 2.64462 0.00010 0.00000 0.00056 0.00056 2.64518 R9 2.58602 0.00001 0.00000 0.00018 0.00018 2.58620 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R12 2.60503 -0.00005 0.00000 0.00018 0.00018 2.60521 R13 2.04284 -0.00008 0.00000 -0.00011 -0.00011 2.04273 R14 2.05149 0.00000 0.00000 0.00002 0.00002 2.05150 R15 4.43797 -0.00017 0.00000 0.00259 0.00259 4.44056 R16 4.53036 0.00004 0.00000 0.00083 0.00083 4.53119 R17 2.05405 0.00001 0.00000 0.00005 0.00005 2.05410 R18 2.04905 -0.00001 0.00000 0.00004 0.00004 2.04909 R19 2.84747 -0.00008 0.00000 0.00015 0.00015 2.84762 R20 2.80224 -0.00005 0.00000 0.00010 0.00010 2.80234 A1 2.09163 0.00000 0.00000 -0.00006 -0.00006 2.09157 A2 2.10419 0.00000 0.00000 -0.00002 -0.00002 2.10417 A3 2.08727 0.00000 0.00000 0.00007 0.00007 2.08734 A4 2.10535 0.00000 0.00000 -0.00004 -0.00004 2.10531 A5 2.12007 -0.00001 0.00000 0.00002 0.00002 2.12010 A6 2.05774 0.00000 0.00000 0.00001 0.00001 2.05775 A7 2.05016 -0.00003 0.00000 0.00016 0.00016 2.05032 A8 2.10014 -0.00003 0.00000 0.00009 0.00009 2.10023 A9 2.12598 0.00006 0.00000 -0.00028 -0.00028 2.12570 A10 2.12276 0.00002 0.00000 0.00002 0.00002 2.12277 A11 2.06101 -0.00001 0.00000 0.00006 0.00006 2.06107 A12 2.09900 -0.00001 0.00000 -0.00008 -0.00008 2.09891 A13 2.11043 0.00001 0.00000 -0.00006 -0.00006 2.11037 A14 2.08123 0.00000 0.00000 0.00008 0.00008 2.08131 A15 2.09152 0.00000 0.00000 -0.00001 -0.00001 2.09150 A16 2.06986 0.00002 0.00000 -0.00007 -0.00007 2.06980 A17 2.08848 0.00005 0.00000 -0.00039 -0.00039 2.08810 A18 2.11794 -0.00008 0.00000 0.00042 0.00042 2.11836 A19 2.16007 0.00006 0.00000 0.00071 0.00071 2.16078 A20 2.09623 0.00006 0.00000 -0.00072 -0.00072 2.09551 A21 1.62841 -0.00052 0.00000 -0.00168 -0.00168 1.62673 A22 2.01685 -0.00009 0.00000 0.00026 0.00026 2.01711 A23 1.83577 0.00029 0.00000 0.00115 0.00115 1.83693 A24 2.07167 0.00000 0.00000 -0.00034 -0.00034 2.07133 A25 2.11056 0.00002 0.00000 -0.00049 -0.00049 2.11006 A26 1.99314 -0.00001 0.00000 -0.00040 -0.00040 1.99274 A27 2.02305 0.00005 0.00000 -0.00005 -0.00005 2.02299 A28 1.96521 -0.00037 0.00000 -0.00159 -0.00159 1.96362 A29 1.64123 -0.00023 0.00000 -0.00121 -0.00121 1.64002 D1 3.11557 0.00000 0.00000 -0.00007 -0.00007 3.11550 D2 -0.03423 -0.00001 0.00000 0.00014 0.00014 -0.03409 D3 -0.01059 0.00000 0.00000 0.00008 0.00008 -0.01051 D4 3.12280 -0.00001 0.00000 0.00028 0.00028 3.12308 D5 0.00956 -0.00001 0.00000 -0.00024 -0.00024 0.00933 D6 -3.13016 -0.00001 0.00000 -0.00035 -0.00035 -3.13051 D7 3.13587 -0.00001 0.00000 -0.00038 -0.00038 3.13549 D8 -0.00385 -0.00001 0.00000 -0.00049 -0.00049 -0.00435 D9 0.01297 0.00005 0.00000 0.00021 0.00021 0.01318 D10 3.03034 -0.00001 0.00000 -0.00007 -0.00007 3.03026 D11 -3.13661 0.00004 0.00000 0.00041 0.00041 -3.13620 D12 -0.11924 -0.00002 0.00000 0.00012 0.00012 -0.11912 D13 -0.05661 0.00003 0.00000 0.00037 0.00037 -0.05623 D14 3.11613 0.00003 0.00000 0.00052 0.00052 3.11665 D15 -3.07446 0.00002 0.00000 0.00061 0.00061 -3.07384 D16 0.09828 0.00002 0.00000 0.00076 0.00076 0.09904 D17 0.03149 -0.00006 0.00000 -0.00046 -0.00046 0.03103 D18 -2.98369 -0.00001 0.00000 -0.00010 -0.00010 -2.98379 D19 3.04739 -0.00006 0.00000 -0.00067 -0.00067 3.04672 D20 0.03221 -0.00001 0.00000 -0.00032 -0.00032 0.03189 D21 -0.08558 -0.00002 0.00000 -0.00108 -0.00108 -0.08666 D22 -2.71712 -0.00003 0.00000 0.00175 0.00175 -2.71537 D23 -3.09794 -0.00002 0.00000 -0.00086 -0.00086 -3.09880 D24 0.55371 -0.00003 0.00000 0.00196 0.00196 0.55567 D25 0.03719 0.00001 0.00000 -0.00003 -0.00003 0.03716 D26 -3.10628 0.00000 0.00000 0.00008 0.00008 -3.10620 D27 -3.13621 0.00001 0.00000 -0.00018 -0.00018 -3.13639 D28 0.00350 0.00000 0.00000 -0.00007 -0.00007 0.00343 D29 2.94707 0.00010 0.00000 0.00205 0.00205 2.94912 D30 -0.03589 -0.00008 0.00000 0.00009 0.00009 -0.03580 D31 -1.95006 -0.00012 0.00000 -0.00002 -0.00002 -1.95008 D32 -0.32226 0.00005 0.00000 0.00171 0.00171 -0.32055 D33 2.97797 -0.00014 0.00000 -0.00025 -0.00025 2.97772 D34 1.06380 -0.00017 0.00000 -0.00036 -0.00036 1.06344 D35 -1.32314 0.00020 0.00000 -0.00055 -0.00055 -1.32369 D36 2.82326 0.00025 0.00000 0.00054 0.00054 2.82381 D37 -1.37574 -0.00015 0.00000 -0.00081 -0.00081 -1.37656 D38 -1.03959 -0.00006 0.00000 -0.00081 -0.00081 -1.04040 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.004530 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-1.123945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074053 0.293210 -0.504485 2 6 0 -2.151292 1.205420 -0.084878 3 6 0 -0.604838 -0.632470 0.588638 4 6 0 -1.587723 -1.543428 0.081426 5 6 0 -2.781282 -1.103402 -0.423305 6 1 0 -4.025645 0.618781 -0.914016 7 1 0 -2.350754 2.270834 -0.163186 8 1 0 -1.374320 -2.607672 0.133745 9 1 0 -3.519378 -1.821696 -0.770006 10 6 0 -0.891283 0.794950 0.482593 11 6 0 0.067020 1.742742 0.772299 12 1 0 0.957635 1.540275 1.350483 13 1 0 -0.115026 2.788057 0.542685 14 6 0 0.638943 -1.104734 1.023762 15 1 0 0.811048 -2.177790 1.045235 16 1 0 1.225209 -0.546440 1.745129 17 16 0 2.222632 -0.293550 -0.535494 18 8 0 1.516990 0.983101 -0.913614 19 8 0 3.380086 -0.147471 0.379964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363703 0.000000 3 C 2.854615 2.494591 0.000000 4 C 2.434277 2.810949 1.432889 0.000000 5 C 1.429276 2.417039 2.445958 1.368560 0.000000 6 H 1.085927 2.131856 3.940243 3.407273 2.180631 7 H 2.133224 1.086749 3.470250 3.897518 3.411522 8 H 3.422214 3.897583 2.168052 1.086689 2.133700 9 H 2.177532 3.391827 3.428515 2.129239 1.086709 10 C 2.447560 1.441573 1.459734 2.472645 2.827805 11 C 3.687501 2.438109 2.475229 3.743580 4.200336 12 H 4.609836 3.440613 2.782544 4.195066 4.910687 13 H 4.009572 2.654233 3.455725 4.598190 4.815133 14 C 4.251603 3.788313 1.399771 2.457335 3.713750 15 H 4.858136 4.636672 2.145047 2.661850 4.026879 16 H 4.924371 4.221220 2.166551 3.416794 4.589583 17 S 5.329176 4.645554 3.061556 4.057289 5.070266 18 O 4.660581 3.767296 3.060880 4.124645 4.803023 19 O 6.529346 5.713364 4.019750 5.168844 6.286612 6 7 8 9 10 6 H 0.000000 7 H 2.469470 0.000000 8 H 4.305499 4.984116 0.000000 9 H 2.496592 4.299153 2.456786 0.000000 10 C 3.435953 2.173780 3.454396 3.914425 0.000000 11 C 4.566930 2.645684 4.627236 5.286415 1.378617 12 H 5.550692 3.710842 4.911611 5.986900 2.174222 13 H 4.703261 2.400886 5.555802 5.878996 2.139781 14 C 5.337028 4.662789 2.665367 4.585115 2.498651 15 H 5.920563 5.589949 2.406542 4.708980 3.471553 16 H 6.000021 4.936214 3.688195 5.519356 2.805862 17 S 6.325866 5.256476 4.329099 5.946504 3.452217 18 O 5.554595 4.144978 4.727608 5.766499 2.790085 19 O 7.556875 6.243856 5.358879 7.192222 4.375304 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.085609 1.833057 0.000000 14 C 2.915211 2.684099 3.994212 0.000000 15 H 3.999830 3.733453 5.076397 1.086982 0.000000 16 H 2.743749 2.140496 3.789588 1.084329 1.822822 17 S 3.240906 2.918911 4.015398 2.365876 2.835777 18 O 2.349845 2.397802 2.835869 2.980511 3.785059 19 O 3.834480 3.107839 4.567232 2.974002 3.341367 16 17 18 19 16 H 0.000000 17 S 2.502009 0.000000 18 O 3.081160 1.506898 0.000000 19 O 2.581927 1.482936 2.534297 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124222 0.368450 -0.445900 2 6 0 -2.177089 1.246145 -0.007409 3 6 0 -0.650249 -0.644754 0.554950 4 6 0 -1.659235 -1.516433 0.030266 5 6 0 -2.854747 -1.035105 -0.430204 6 1 0 -4.077964 0.727281 -0.821206 7 1 0 -2.359120 2.317153 -0.036244 8 1 0 -1.463773 -2.585396 0.032898 9 1 0 -3.612360 -1.725331 -0.791516 10 6 0 -0.913356 0.790534 0.515591 11 6 0 0.067311 1.708731 0.825091 12 1 0 0.965699 1.466687 1.375363 13 1 0 -0.100728 2.765840 0.643902 14 6 0 0.593486 -1.156157 0.943470 15 1 0 0.746884 -2.231904 0.915784 16 1 0 1.204057 -0.639226 1.675423 17 16 0 2.159481 -0.305886 -0.612829 18 8 0 1.469145 0.997518 -0.921565 19 8 0 3.337631 -0.218692 0.283531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1120187 0.6391540 0.5607037 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.8763077472 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= 4.60D-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_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000448 -0.000102 -0.000134 Ang= 0.05 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) = -858.198471623 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008239 0.000006246 0.000003158 2 6 0.000011245 0.000004618 -0.000017174 3 6 0.000075163 0.000016368 -0.000089690 4 6 -0.000017174 -0.000019090 -0.000009388 5 6 0.000001426 -0.000005788 -0.000003206 6 1 -0.000000321 0.000000230 0.000001629 7 1 -0.000000142 -0.000000551 -0.000002408 8 1 -0.000005478 -0.000000135 0.000012880 9 1 -0.000000045 -0.000000730 0.000001491 10 6 -0.000026173 0.000014714 0.000063556 11 6 0.000016510 0.000018368 -0.000045914 12 1 -0.000007562 0.000004274 0.000002634 13 1 -0.000033115 -0.000008446 -0.000005205 14 6 0.000065593 -0.000033375 0.000024116 15 1 0.000003135 -0.000003999 0.000009205 16 1 0.000000070 0.000005171 0.000005495 17 16 -0.000125351 -0.000027365 0.000040929 18 8 0.000075446 0.000038685 0.000056240 19 8 -0.000024988 -0.000009195 -0.000048347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125351 RMS 0.000033023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000248305 RMS 0.000052974 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01367 0.01036 0.01371 0.01480 0.01620 Eigenvalues --- 0.01859 0.02006 0.02179 0.02183 0.02310 Eigenvalues --- 0.02533 0.02653 0.02851 0.03399 0.03818 Eigenvalues --- 0.05079 0.07824 0.10650 0.11039 0.11375 Eigenvalues --- 0.11702 0.12288 0.12443 0.12715 0.14241 Eigenvalues --- 0.16854 0.18453 0.18598 0.19668 0.21243 Eigenvalues --- 0.23266 0.27892 0.31313 0.32244 0.35025 Eigenvalues --- 0.35330 0.35464 0.35621 0.35755 0.36222 Eigenvalues --- 0.36314 0.37164 0.37351 0.45805 0.51809 Eigenvalues --- 0.54107 0.54875 0.57202 0.66741 0.75507 Eigenvalues --- 0.85936 Eigenvectors required to have negative eigenvalues: R15 D24 D22 D32 D29 1 0.64067 -0.39546 -0.29922 0.25830 0.21219 R16 D35 A29 D37 D36 1 0.19295 0.14299 0.13918 -0.11923 0.11817 RFO step: Lambda0=1.360602857D-08 Lambda=-1.08050258D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146930 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57702 0.00001 0.00000 0.00003 0.00003 2.57706 R2 2.70094 0.00002 0.00000 -0.00005 -0.00005 2.70089 R3 2.05211 0.00000 0.00000 0.00000 0.00000 2.05210 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72418 -0.00001 0.00000 -0.00002 -0.00002 2.72416 R6 2.70777 0.00003 0.00000 -0.00009 -0.00009 2.70768 R7 2.75850 0.00004 0.00000 -0.00005 -0.00005 2.75845 R8 2.64518 0.00008 0.00000 0.00031 0.00031 2.64550 R9 2.58620 0.00001 0.00000 0.00009 0.00009 2.58629 R10 2.05354 0.00000 0.00000 -0.00001 -0.00001 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.60521 -0.00006 0.00000 0.00002 0.00002 2.60522 R13 2.04273 -0.00002 0.00000 0.00003 0.00003 2.04276 R14 2.05150 0.00000 0.00000 -0.00001 -0.00001 2.05150 R15 4.44056 -0.00012 0.00000 0.00134 0.00134 4.44191 R16 4.53119 0.00004 0.00000 0.00008 0.00008 4.53127 R17 2.05410 0.00000 0.00000 0.00003 0.00003 2.05413 R18 2.04909 0.00001 0.00000 0.00007 0.00007 2.04915 R19 2.84762 -0.00004 0.00000 0.00006 0.00006 2.84768 R20 2.80234 -0.00005 0.00000 -0.00002 -0.00002 2.80232 A1 2.09157 0.00000 0.00000 -0.00002 -0.00002 2.09155 A2 2.10417 0.00000 0.00000 -0.00001 -0.00001 2.10417 A3 2.08734 0.00000 0.00000 0.00002 0.00002 2.08736 A4 2.10531 0.00001 0.00000 -0.00001 -0.00001 2.10530 A5 2.12010 -0.00002 0.00000 -0.00001 -0.00001 2.12008 A6 2.05775 0.00001 0.00000 0.00003 0.00003 2.05778 A7 2.05032 -0.00003 0.00000 0.00004 0.00004 2.05036 A8 2.10023 0.00002 0.00000 0.00008 0.00008 2.10031 A9 2.12570 0.00001 0.00000 -0.00016 -0.00016 2.12554 A10 2.12277 0.00000 0.00000 -0.00003 -0.00003 2.12275 A11 2.06107 0.00000 0.00000 0.00005 0.00005 2.06112 A12 2.09891 0.00000 0.00000 -0.00002 -0.00002 2.09889 A13 2.11037 0.00001 0.00000 0.00002 0.00002 2.11039 A14 2.08131 -0.00001 0.00000 0.00001 0.00001 2.08132 A15 2.09150 -0.00001 0.00000 -0.00003 -0.00003 2.09147 A16 2.06980 0.00004 0.00000 0.00002 0.00002 2.06982 A17 2.08810 0.00009 0.00000 -0.00004 -0.00004 2.08805 A18 2.11836 -0.00013 0.00000 0.00003 0.00003 2.11839 A19 2.16078 -0.00003 0.00000 -0.00001 -0.00001 2.16076 A20 2.09551 0.00008 0.00000 -0.00016 -0.00016 2.09535 A21 1.62673 -0.00025 0.00000 -0.00026 -0.00026 1.62647 A22 2.01711 -0.00004 0.00000 0.00025 0.00025 2.01736 A23 1.83693 0.00012 0.00000 0.00034 0.00034 1.83727 A24 2.07133 0.00001 0.00000 -0.00028 -0.00028 2.07105 A25 2.11006 -0.00001 0.00000 -0.00044 -0.00044 2.10963 A26 1.99274 0.00000 0.00000 -0.00039 -0.00039 1.99235 A27 2.02299 0.00002 0.00000 0.00010 0.00010 2.02310 A28 1.96362 -0.00011 0.00000 0.00059 0.00058 1.96420 A29 1.64002 -0.00004 0.00000 0.00146 0.00146 1.64148 D1 3.11550 0.00000 0.00000 0.00011 0.00011 3.11561 D2 -0.03409 -0.00001 0.00000 0.00016 0.00016 -0.03393 D3 -0.01051 0.00000 0.00000 0.00018 0.00018 -0.01033 D4 3.12308 -0.00001 0.00000 0.00023 0.00023 3.12332 D5 0.00933 0.00000 0.00000 -0.00046 -0.00046 0.00886 D6 -3.13051 0.00000 0.00000 -0.00053 -0.00053 -3.13105 D7 3.13549 0.00000 0.00000 -0.00054 -0.00054 3.13495 D8 -0.00435 0.00000 0.00000 -0.00061 -0.00061 -0.00495 D9 0.01318 0.00002 0.00000 0.00060 0.00060 0.01379 D10 3.03026 -0.00002 0.00000 0.00068 0.00068 3.03095 D11 -3.13620 0.00002 0.00000 0.00066 0.00066 -3.13554 D12 -0.11912 -0.00002 0.00000 0.00074 0.00074 -0.11838 D13 -0.05623 0.00001 0.00000 0.00078 0.00078 -0.05545 D14 3.11665 0.00002 0.00000 0.00081 0.00081 3.11746 D15 -3.07384 -0.00001 0.00000 0.00114 0.00114 -3.07270 D16 0.09904 0.00000 0.00000 0.00117 0.00117 0.10020 D17 0.03103 -0.00002 0.00000 -0.00105 -0.00105 0.02998 D18 -2.98379 0.00000 0.00000 -0.00113 -0.00113 -2.98492 D19 3.04672 0.00000 0.00000 -0.00140 -0.00140 3.04532 D20 0.03189 0.00002 0.00000 -0.00147 -0.00147 0.03042 D21 -0.08666 0.00000 0.00000 -0.00106 -0.00106 -0.08772 D22 -2.71537 0.00001 0.00000 0.00145 0.00145 -2.71392 D23 -3.09880 -0.00001 0.00000 -0.00070 -0.00070 -3.09950 D24 0.55567 -0.00001 0.00000 0.00181 0.00181 0.55748 D25 0.03716 0.00000 0.00000 -0.00003 -0.00003 0.03713 D26 -3.10620 0.00000 0.00000 0.00004 0.00004 -3.10616 D27 -3.13639 0.00000 0.00000 -0.00005 -0.00005 -3.13645 D28 0.00343 0.00000 0.00000 0.00002 0.00002 0.00345 D29 2.94912 0.00004 0.00000 0.00072 0.00072 2.94984 D30 -0.03580 -0.00002 0.00000 0.00005 0.00005 -0.03575 D31 -1.95008 -0.00003 0.00000 -0.00014 -0.00014 -1.95023 D32 -0.32055 0.00002 0.00000 0.00080 0.00080 -0.31975 D33 2.97772 -0.00004 0.00000 0.00014 0.00014 2.97786 D34 1.06344 -0.00005 0.00000 -0.00006 -0.00006 1.06338 D35 -1.32369 0.00019 0.00000 0.00279 0.00279 -1.32091 D36 2.82381 0.00017 0.00000 0.00296 0.00296 2.82677 D37 -1.37656 -0.00006 0.00000 -0.00293 -0.00293 -1.37949 D38 -1.04040 0.00000 0.00000 -0.00203 -0.00203 -1.04243 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008710 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-5.334262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073801 0.293015 -0.505061 2 6 0 -2.151329 1.205462 -0.085280 3 6 0 -0.604614 -0.632031 0.588667 4 6 0 -1.587371 -1.543268 0.081842 5 6 0 -2.780946 -1.103515 -0.423210 6 1 0 -4.025167 0.618368 -0.915284 7 1 0 -2.350886 2.270828 -0.163996 8 1 0 -1.373964 -2.607482 0.134698 9 1 0 -3.518984 -1.822030 -0.769580 10 6 0 -0.891526 0.795284 0.482836 11 6 0 0.066197 1.743395 0.773456 12 1 0 0.956865 1.540944 1.351597 13 1 0 -0.116328 2.788672 0.544061 14 6 0 0.639845 -1.103798 1.022924 15 1 0 0.811917 -2.176865 1.044850 16 1 0 1.225348 -0.545696 1.745114 17 16 0 2.220989 -0.294551 -0.536221 18 8 0 1.517724 0.984066 -0.912248 19 8 0 3.380000 -0.152080 0.377812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363719 0.000000 3 C 2.854617 2.494576 0.000000 4 C 2.434310 2.810960 1.432842 0.000000 5 C 1.429252 2.417021 2.445938 1.368605 0.000000 6 H 1.085926 2.131867 3.940247 3.407313 2.180620 7 H 2.133231 1.086749 3.470239 3.897527 3.411500 8 H 3.422225 3.897593 2.168039 1.086686 2.133724 9 H 2.177516 3.391822 3.428482 2.129262 1.086709 10 C 2.447557 1.441563 1.459708 2.472615 2.827766 11 C 3.687519 2.438077 2.475234 3.743631 4.200372 12 H 4.609856 3.440644 2.782463 4.194971 4.910635 13 H 4.009439 2.654025 3.455665 4.598186 4.815072 14 C 4.251705 3.788331 1.399937 2.457491 3.713908 15 H 4.858121 4.636611 2.145035 2.661844 4.026902 16 H 4.924369 4.221237 2.166468 3.416579 4.589464 17 S 5.327383 4.644410 3.059951 4.055232 5.068190 18 O 4.661057 3.767604 3.060855 4.125197 4.803719 19 O 6.529099 5.714278 4.018951 5.166990 6.285230 6 7 8 9 10 6 H 0.000000 7 H 2.469468 0.000000 8 H 4.305514 4.984125 0.000000 9 H 2.496596 4.299147 2.456780 0.000000 10 C 3.435949 2.173787 3.454383 3.914385 0.000000 11 C 4.566923 2.645617 4.627333 5.286468 1.378625 12 H 5.550724 3.710925 4.911522 5.986837 2.174237 13 H 4.703076 2.400574 5.555871 5.878970 2.139690 14 C 5.337120 4.662762 2.665603 4.585280 2.498661 15 H 5.920544 5.589866 2.406633 4.709010 3.471491 16 H 6.000056 4.936290 3.687930 5.519185 2.805839 17 S 6.323889 5.255641 4.327063 5.944320 3.451662 18 O 5.554943 4.145091 4.728337 5.767405 2.790409 19 O 7.556599 6.245566 5.356144 7.190357 4.376582 11 12 13 14 15 11 C 0.000000 12 H 1.080982 0.000000 13 H 1.085606 1.833216 0.000000 14 C 2.915101 2.683875 3.994049 0.000000 15 H 3.999774 3.733257 5.076316 1.086997 0.000000 16 H 2.743663 2.140328 3.789542 1.084366 1.822637 17 S 3.242161 2.920772 4.017004 2.363436 2.833439 18 O 2.350556 2.397847 2.836823 2.979049 3.784161 19 O 3.838054 3.112262 4.571649 2.971596 3.337626 16 17 18 19 16 H 0.000000 17 S 2.501772 0.000000 18 O 3.080133 1.506930 0.000000 19 O 2.582048 1.482923 2.534394 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123933 0.366680 -0.446968 2 6 0 -2.177612 1.245362 -0.008645 3 6 0 -0.649573 -0.644030 0.555451 4 6 0 -1.657885 -1.516842 0.031485 5 6 0 -2.853613 -1.036671 -0.429765 6 1 0 -4.077602 0.724598 -0.823323 7 1 0 -2.360314 2.316226 -0.038521 8 1 0 -1.461839 -2.585692 0.035290 9 1 0 -3.610744 -1.727739 -0.790478 10 6 0 -0.913903 0.790988 0.515460 11 6 0 0.065674 1.710172 0.825523 12 1 0 0.964162 1.468936 1.376021 13 1 0 -0.103377 2.767049 0.643937 14 6 0 0.595047 -1.154028 0.943585 15 1 0 0.748997 -2.229739 0.916983 16 1 0 1.204485 -0.636572 1.676164 17 16 0 2.158243 -0.305703 -0.612882 18 8 0 1.469711 0.998994 -0.920334 19 8 0 3.337680 -0.220944 0.281995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1115044 0.6393737 0.5608175 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.9179637236 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= 4.60D-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_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 -0.000008 -0.000144 Ang= 0.03 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) = -858.198472297 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000517 -0.000003303 -0.000005261 2 6 0.000005920 0.000001501 -0.000004157 3 6 0.000024848 0.000020652 -0.000095156 4 6 0.000000832 0.000004315 -0.000003033 5 6 -0.000006262 0.000001174 0.000005323 6 1 -0.000004530 -0.000001253 0.000009876 7 1 -0.000001308 -0.000000113 0.000003773 8 1 0.000001458 0.000000094 0.000000937 9 1 0.000001399 0.000000624 -0.000004338 10 6 -0.000021425 -0.000009813 0.000062302 11 6 0.000059821 -0.000003514 -0.000086549 12 1 -0.000035317 0.000021909 0.000009668 13 1 -0.000011425 -0.000002536 -0.000000425 14 6 -0.000003842 -0.000047310 0.000067666 15 1 0.000009271 -0.000003025 -0.000004838 16 1 0.000024503 0.000014343 -0.000031560 17 16 -0.000056550 -0.000032025 0.000050525 18 8 0.000001289 0.000041010 0.000058826 19 8 0.000010801 -0.000002733 -0.000033581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095156 RMS 0.000029573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114807 RMS 0.000025545 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01506 0.00813 0.01315 0.01394 0.01550 Eigenvalues --- 0.01845 0.01999 0.02167 0.02177 0.02271 Eigenvalues --- 0.02492 0.02649 0.02854 0.03207 0.03839 Eigenvalues --- 0.05068 0.07698 0.10612 0.11043 0.11376 Eigenvalues --- 0.11703 0.12287 0.12443 0.12715 0.14306 Eigenvalues --- 0.16770 0.18470 0.18591 0.19686 0.21325 Eigenvalues --- 0.23238 0.27910 0.31309 0.32245 0.35012 Eigenvalues --- 0.35330 0.35458 0.35621 0.35754 0.36218 Eigenvalues --- 0.36313 0.37164 0.37351 0.45826 0.51299 Eigenvalues --- 0.54090 0.54870 0.56979 0.66660 0.75217 Eigenvalues --- 0.84331 Eigenvectors required to have negative eigenvalues: R15 D24 D22 D32 D29 1 0.66192 -0.39505 -0.29945 0.26903 0.22044 R16 D19 D15 D33 A29 1 0.21474 0.12523 -0.10186 0.09740 0.09649 RFO step: Lambda0=9.123725630D-08 Lambda=-6.57232503D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150122 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57706 0.00000 0.00000 -0.00004 -0.00004 2.57701 R2 2.70089 0.00000 0.00000 0.00006 0.00006 2.70095 R3 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72416 0.00000 0.00000 0.00009 0.00009 2.72425 R6 2.70768 0.00000 0.00000 0.00008 0.00008 2.70776 R7 2.75845 0.00002 0.00000 0.00008 0.00008 2.75853 R8 2.64550 0.00005 0.00000 -0.00016 -0.00016 2.64534 R9 2.58629 0.00000 0.00000 -0.00006 -0.00006 2.58623 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.60522 -0.00001 0.00000 -0.00009 -0.00009 2.60514 R13 2.04276 -0.00003 0.00000 -0.00009 -0.00009 2.04267 R14 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R15 4.44191 -0.00009 0.00000 0.00077 0.00077 4.44268 R16 4.53127 0.00000 0.00000 -0.00057 -0.00057 4.53071 R17 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R18 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R19 2.84768 0.00001 0.00000 -0.00009 -0.00009 2.84760 R20 2.80232 -0.00001 0.00000 -0.00009 -0.00009 2.80223 A1 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A2 2.10417 0.00000 0.00000 0.00001 0.00001 2.10418 A3 2.08736 0.00000 0.00000 0.00000 0.00000 2.08736 A4 2.10530 0.00000 0.00000 -0.00001 -0.00001 2.10529 A5 2.12008 0.00000 0.00000 0.00006 0.00006 2.12014 A6 2.05778 0.00000 0.00000 -0.00005 -0.00005 2.05773 A7 2.05036 -0.00001 0.00000 0.00000 0.00000 2.05036 A8 2.10031 -0.00001 0.00000 -0.00010 -0.00010 2.10021 A9 2.12554 0.00003 0.00000 0.00013 0.00013 2.12567 A10 2.12275 0.00001 0.00000 0.00004 0.00004 2.12279 A11 2.06112 0.00000 0.00000 -0.00004 -0.00004 2.06108 A12 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A13 2.11039 0.00000 0.00000 -0.00001 -0.00001 2.11038 A14 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A15 2.09147 0.00000 0.00000 0.00001 0.00001 2.09148 A16 2.06982 0.00001 0.00000 -0.00007 -0.00007 2.06975 A17 2.08805 0.00001 0.00000 -0.00015 -0.00015 2.08790 A18 2.11839 -0.00002 0.00000 0.00025 0.00025 2.11863 A19 2.16076 0.00001 0.00000 0.00007 0.00007 2.16083 A20 2.09535 0.00002 0.00000 -0.00016 -0.00016 2.09519 A21 1.62647 -0.00011 0.00000 0.00057 0.00057 1.62704 A22 2.01736 -0.00003 0.00000 0.00011 0.00011 2.01747 A23 1.83727 0.00008 0.00000 -0.00008 -0.00008 1.83719 A24 2.07105 0.00001 0.00000 0.00027 0.00027 2.07132 A25 2.10963 0.00001 0.00000 0.00022 0.00022 2.10985 A26 1.99235 0.00000 0.00000 0.00013 0.00013 1.99248 A27 2.02310 0.00001 0.00000 0.00023 0.00023 2.02332 A28 1.96420 -0.00005 0.00000 0.00163 0.00163 1.96583 A29 1.64148 -0.00002 0.00000 0.00258 0.00258 1.64406 D1 3.11561 0.00000 0.00000 0.00010 0.00010 3.11571 D2 -0.03393 -0.00001 0.00000 -0.00009 -0.00009 -0.03402 D3 -0.01033 0.00000 0.00000 0.00001 0.00001 -0.01032 D4 3.12332 -0.00001 0.00000 -0.00018 -0.00018 3.12314 D5 0.00886 0.00000 0.00000 -0.00004 -0.00004 0.00882 D6 -3.13105 0.00000 0.00000 0.00003 0.00003 -3.13102 D7 3.13495 0.00000 0.00000 0.00004 0.00004 3.13500 D8 -0.00495 0.00001 0.00000 0.00012 0.00012 -0.00484 D9 0.01379 0.00001 0.00000 0.00033 0.00033 0.01411 D10 3.03095 0.00000 0.00000 0.00054 0.00054 3.03148 D11 -3.13554 0.00000 0.00000 0.00014 0.00014 -3.13541 D12 -0.11838 -0.00001 0.00000 0.00035 0.00035 -0.11804 D13 -0.05545 0.00001 0.00000 0.00030 0.00030 -0.05515 D14 3.11746 0.00000 0.00000 0.00018 0.00018 3.11763 D15 -3.07270 0.00000 0.00000 0.00006 0.00006 -3.07264 D16 0.10020 0.00000 0.00000 -0.00006 -0.00006 0.10015 D17 0.02998 -0.00001 0.00000 -0.00042 -0.00042 0.02957 D18 -2.98492 0.00000 0.00000 -0.00060 -0.00060 -2.98552 D19 3.04532 -0.00001 0.00000 -0.00020 -0.00020 3.04513 D20 0.03042 0.00000 0.00000 -0.00038 -0.00038 0.03004 D21 -0.08772 0.00001 0.00000 -0.00002 -0.00002 -0.08773 D22 -2.71392 -0.00004 0.00000 -0.00141 -0.00141 -2.71532 D23 -3.09950 0.00001 0.00000 -0.00025 -0.00025 -3.09975 D24 0.55748 -0.00004 0.00000 -0.00164 -0.00164 0.55584 D25 0.03713 0.00000 0.00000 -0.00007 -0.00007 0.03706 D26 -3.10616 0.00000 0.00000 -0.00014 -0.00014 -3.10630 D27 -3.13645 0.00000 0.00000 0.00005 0.00005 -3.13639 D28 0.00345 0.00000 0.00000 -0.00002 -0.00002 0.00343 D29 2.94984 -0.00002 0.00000 -0.00023 -0.00023 2.94961 D30 -0.03575 -0.00002 0.00000 -0.00038 -0.00038 -0.03613 D31 -1.95023 -0.00004 0.00000 -0.00061 -0.00061 -1.95084 D32 -0.31975 -0.00003 0.00000 -0.00004 -0.00004 -0.31978 D33 2.97786 -0.00003 0.00000 -0.00019 -0.00019 2.97766 D34 1.06338 -0.00006 0.00000 -0.00042 -0.00042 1.06296 D35 -1.32091 0.00006 0.00000 0.00337 0.00337 -1.31754 D36 2.82677 0.00005 0.00000 0.00336 0.00336 2.83013 D37 -1.37949 -0.00005 0.00000 -0.00368 -0.00368 -1.38317 D38 -1.04243 -0.00003 0.00000 -0.00257 -0.00257 -1.04501 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008397 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-2.829771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073856 0.292836 -0.505401 2 6 0 -2.151577 1.205426 -0.085583 3 6 0 -0.604691 -0.631776 0.588848 4 6 0 -1.587362 -1.543200 0.082066 5 6 0 -2.780872 -1.103679 -0.423255 6 1 0 -4.025202 0.618019 -0.915805 7 1 0 -2.351271 2.270757 -0.164435 8 1 0 -1.373822 -2.607379 0.135104 9 1 0 -3.518753 -1.822325 -0.769688 10 6 0 -0.891839 0.795533 0.482999 11 6 0 0.065282 1.744022 0.774152 12 1 0 0.955691 1.542033 1.352766 13 1 0 -0.117659 2.789160 0.544456 14 6 0 0.639646 -1.103476 1.023263 15 1 0 0.811958 -2.176494 1.045473 16 1 0 1.225850 -0.544806 1.744443 17 16 0 2.220991 -0.294970 -0.537279 18 8 0 1.519609 0.985562 -0.910101 19 8 0 3.381846 -0.156524 0.374953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363696 0.000000 3 C 2.854657 2.494599 0.000000 4 C 2.434300 2.810942 1.432887 0.000000 5 C 1.429281 2.417024 2.445978 1.368574 0.000000 6 H 1.085926 2.131851 3.940288 3.407298 2.180644 7 H 2.133203 1.086749 3.470256 3.897511 3.411505 8 H 3.422223 3.897575 2.168053 1.086687 2.133698 9 H 2.177542 3.391821 3.428525 2.129241 1.086709 10 C 2.447619 1.441610 1.459749 2.472685 2.827853 11 C 3.687463 2.437969 2.475402 3.743801 4.200450 12 H 4.609830 3.440533 2.782770 4.195291 4.910799 13 H 4.009107 2.653674 3.455716 4.598171 4.814911 14 C 4.251659 3.788337 1.399854 2.457392 3.713807 15 H 4.858225 4.636724 2.145123 2.661945 4.026974 16 H 4.924522 4.221294 2.166528 3.416789 4.589670 17 S 5.327471 4.644843 3.060405 4.055271 5.068101 18 O 4.663001 3.769055 3.061908 4.127021 4.805839 19 O 6.530930 5.717147 4.020460 5.167367 6.285964 6 7 8 9 10 6 H 0.000000 7 H 2.469442 0.000000 8 H 4.305510 4.984109 0.000000 9 H 2.496622 4.299147 2.456764 0.000000 10 C 3.436005 2.173798 3.454439 3.914471 0.000000 11 C 4.566826 2.645397 4.627537 5.286547 1.378580 12 H 5.550632 3.710652 4.911920 5.987017 2.174195 13 H 4.702671 2.400061 5.555912 5.878793 2.139552 14 C 5.337072 4.662795 2.665447 4.585161 2.498713 15 H 5.920645 5.589985 2.406672 4.709066 3.471634 16 H 6.000219 4.936294 3.688153 5.519435 2.805772 17 S 6.323904 5.256191 4.326895 5.944030 3.452517 18 O 5.556982 4.146258 4.730077 5.769665 2.791401 19 O 7.558462 6.249101 5.355428 7.190506 4.379780 11 12 13 14 15 11 C 0.000000 12 H 1.080936 0.000000 13 H 1.085607 1.833241 0.000000 14 C 2.915509 2.684618 3.994419 0.000000 15 H 4.000198 3.733969 5.076704 1.086992 0.000000 16 H 2.743559 2.140395 3.789501 1.084365 1.822709 17 S 3.244136 2.923668 4.018867 2.364239 2.833833 18 O 2.350965 2.397547 2.837137 2.979314 3.784658 19 O 3.843310 3.118885 4.577371 2.972657 3.336795 16 17 18 19 16 H 0.000000 17 S 2.501795 0.000000 18 O 3.078136 1.506882 0.000000 19 O 2.583522 1.482875 2.534492 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124204 0.365369 -0.448139 2 6 0 -2.178544 1.244721 -0.009807 3 6 0 -0.649740 -0.643605 0.555884 4 6 0 -1.657476 -1.517187 0.031969 5 6 0 -2.853204 -1.037869 -0.430073 6 1 0 -4.077893 0.722618 -0.825081 7 1 0 -2.361797 2.315476 -0.040247 8 1 0 -1.460875 -2.585933 0.036387 9 1 0 -3.609807 -1.729491 -0.790830 10 6 0 -0.914857 0.791294 0.515298 11 6 0 0.063685 1.711336 0.825879 12 1 0 0.961868 1.471092 1.377216 13 1 0 -0.106152 2.767963 0.643574 14 6 0 0.594850 -1.152916 0.944717 15 1 0 0.749477 -2.228542 0.918818 16 1 0 1.204567 -0.634364 1.676288 17 16 0 2.158321 -0.305210 -0.613032 18 8 0 1.471343 1.000858 -0.917898 19 8 0 3.339208 -0.223648 0.280150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1107807 0.6391551 0.5605741 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.8431025405 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= 4.60D-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_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000069 -0.000096 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) = -858.198472649 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002897 0.000007123 -0.000004044 2 6 -0.000003035 -0.000001719 -0.000005544 3 6 0.000055401 0.000003536 -0.000048534 4 6 -0.000008365 -0.000006931 -0.000012294 5 6 0.000002961 -0.000007255 0.000006709 6 1 -0.000003085 -0.000000742 0.000006853 7 1 -0.000001446 -0.000000477 0.000003555 8 1 0.000000843 0.000000266 0.000000787 9 1 0.000000988 0.000000108 -0.000002144 10 6 -0.000008306 0.000020750 0.000039879 11 6 0.000016944 -0.000011712 -0.000057910 12 1 -0.000013989 0.000012823 0.000019836 13 1 0.000000520 0.000001351 0.000009858 14 6 -0.000019924 -0.000023097 0.000048830 15 1 0.000002977 0.000001550 -0.000005027 16 1 0.000012167 0.000013542 -0.000020134 17 16 -0.000024536 -0.000000913 0.000002713 18 8 -0.000009004 -0.000002014 0.000016633 19 8 -0.000004008 -0.000006190 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057910 RMS 0.000017694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095602 RMS 0.000019030 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01526 0.00791 0.01312 0.01397 0.01546 Eigenvalues --- 0.01847 0.02002 0.02162 0.02180 0.02357 Eigenvalues --- 0.02504 0.02656 0.02857 0.03280 0.03895 Eigenvalues --- 0.05093 0.07738 0.10612 0.11047 0.11377 Eigenvalues --- 0.11703 0.12286 0.12443 0.12716 0.14315 Eigenvalues --- 0.16728 0.18482 0.18582 0.19686 0.21325 Eigenvalues --- 0.23329 0.27917 0.31310 0.32246 0.35010 Eigenvalues --- 0.35331 0.35455 0.35620 0.35754 0.36217 Eigenvalues --- 0.36313 0.37164 0.37352 0.45969 0.50992 Eigenvalues --- 0.54080 0.54874 0.56851 0.66689 0.74959 Eigenvalues --- 0.83650 Eigenvectors required to have negative eigenvalues: R15 D24 D22 D32 R16 1 0.65210 -0.40537 -0.30709 0.26205 0.22269 D29 D19 D15 D33 R8 1 0.21687 0.13294 -0.10761 0.10091 -0.10015 RFO step: Lambda0=3.582249033D-09 Lambda=-1.12227267D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050068 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57701 0.00000 0.00000 -0.00001 -0.00001 2.57700 R2 2.70095 0.00001 0.00000 0.00003 0.00003 2.70098 R3 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72425 0.00000 0.00000 0.00002 0.00002 2.72427 R6 2.70776 0.00001 0.00000 0.00005 0.00005 2.70782 R7 2.75853 0.00001 0.00000 0.00003 0.00003 2.75856 R8 2.64534 0.00001 0.00000 -0.00008 -0.00008 2.64526 R9 2.58623 0.00000 0.00000 -0.00003 -0.00003 2.58620 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.60514 -0.00003 0.00000 -0.00002 -0.00002 2.60511 R13 2.04267 -0.00001 0.00000 0.00001 0.00001 2.04268 R14 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R15 4.44268 -0.00005 0.00000 -0.00019 -0.00019 4.44249 R16 4.53071 0.00002 0.00000 0.00012 0.00012 4.53083 R17 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05410 R18 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04915 R19 2.84760 -0.00001 0.00000 -0.00001 -0.00001 2.84759 R20 2.80223 0.00000 0.00000 -0.00001 -0.00001 2.80221 A1 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A2 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A3 2.08736 0.00000 0.00000 -0.00001 -0.00001 2.08735 A4 2.10529 0.00000 0.00000 0.00000 0.00000 2.10528 A5 2.12014 -0.00001 0.00000 0.00002 0.00002 2.12016 A6 2.05773 0.00000 0.00000 -0.00001 -0.00001 2.05772 A7 2.05036 -0.00001 0.00000 0.00000 0.00000 2.05036 A8 2.10021 0.00000 0.00000 -0.00004 -0.00004 2.10018 A9 2.12567 0.00000 0.00000 0.00005 0.00005 2.12571 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.06108 0.00000 0.00000 -0.00001 -0.00001 2.06107 A12 2.09889 0.00000 0.00000 0.00001 0.00001 2.09891 A13 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A14 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A15 2.09148 0.00000 0.00000 0.00000 0.00000 2.09149 A16 2.06975 0.00001 0.00000 -0.00002 -0.00002 2.06973 A17 2.08790 0.00004 0.00000 0.00000 0.00000 2.08790 A18 2.11863 -0.00005 0.00000 0.00000 0.00000 2.11864 A19 2.16083 -0.00001 0.00000 -0.00001 -0.00001 2.16082 A20 2.09519 0.00003 0.00000 -0.00001 -0.00001 2.09519 A21 1.62704 -0.00010 0.00000 0.00011 0.00011 1.62715 A22 2.01747 -0.00002 0.00000 -0.00003 -0.00003 2.01745 A23 1.83719 0.00005 0.00000 0.00000 0.00000 1.83719 A24 2.07132 0.00001 0.00000 0.00011 0.00011 2.07142 A25 2.10985 0.00000 0.00000 0.00007 0.00007 2.10992 A26 1.99248 0.00000 0.00000 0.00010 0.00010 1.99258 A27 2.02332 0.00002 0.00000 0.00008 0.00008 2.02341 A28 1.96583 -0.00003 0.00000 0.00052 0.00052 1.96635 A29 1.64406 -0.00001 0.00000 0.00079 0.00079 1.64485 D1 3.11571 0.00000 0.00000 0.00005 0.00005 3.11576 D2 -0.03402 0.00000 0.00000 -0.00007 -0.00007 -0.03409 D3 -0.01032 0.00000 0.00000 -0.00003 -0.00003 -0.01034 D4 3.12314 -0.00001 0.00000 -0.00015 -0.00015 3.12299 D5 0.00882 0.00000 0.00000 0.00001 0.00001 0.00883 D6 -3.13102 0.00000 0.00000 0.00003 0.00003 -3.13099 D7 3.13500 0.00000 0.00000 0.00009 0.00009 3.13509 D8 -0.00484 0.00000 0.00000 0.00011 0.00011 -0.00473 D9 0.01411 0.00001 0.00000 0.00013 0.00013 0.01425 D10 3.03148 -0.00001 0.00000 0.00000 0.00000 3.03148 D11 -3.13541 0.00000 0.00000 0.00002 0.00002 -3.13539 D12 -0.11804 -0.00001 0.00000 -0.00011 -0.00011 -0.11815 D13 -0.05515 0.00000 0.00000 0.00009 0.00009 -0.05506 D14 3.11763 0.00000 0.00000 0.00010 0.00010 3.11773 D15 -3.07264 -0.00001 0.00000 -0.00003 -0.00003 -3.07267 D16 0.10015 0.00000 0.00000 -0.00003 -0.00003 0.10012 D17 0.02957 0.00000 0.00000 -0.00014 -0.00014 0.02943 D18 -2.98552 0.00000 0.00000 -0.00001 -0.00001 -2.98553 D19 3.04513 0.00000 0.00000 -0.00002 -0.00002 3.04511 D20 0.03004 0.00001 0.00000 0.00012 0.00012 0.03015 D21 -0.08773 0.00001 0.00000 -0.00005 -0.00005 -0.08779 D22 -2.71532 -0.00002 0.00000 -0.00067 -0.00067 -2.71600 D23 -3.09975 0.00000 0.00000 -0.00018 -0.00018 -3.09993 D24 0.55584 -0.00003 0.00000 -0.00080 -0.00080 0.55504 D25 0.03706 0.00000 0.00000 -0.00003 -0.00003 0.03703 D26 -3.10630 0.00000 0.00000 -0.00004 -0.00004 -3.10634 D27 -3.13639 0.00000 0.00000 -0.00004 -0.00004 -3.13643 D28 0.00343 0.00000 0.00000 -0.00005 -0.00005 0.00338 D29 2.94961 0.00000 0.00000 -0.00032 -0.00032 2.94929 D30 -0.03613 -0.00001 0.00000 0.00001 0.00001 -0.03612 D31 -1.95084 -0.00002 0.00000 -0.00007 -0.00007 -1.95090 D32 -0.31978 -0.00001 0.00000 -0.00045 -0.00045 -0.32024 D33 2.97766 -0.00002 0.00000 -0.00013 -0.00013 2.97754 D34 1.06296 -0.00003 0.00000 -0.00020 -0.00020 1.06276 D35 -1.31754 0.00005 0.00000 0.00102 0.00102 -1.31652 D36 2.83013 0.00003 0.00000 0.00098 0.00098 2.83111 D37 -1.38317 0.00000 0.00000 -0.00089 -0.00089 -1.38406 D38 -1.04501 0.00001 0.00000 -0.00056 -0.00056 -1.04557 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003078 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-5.432190D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073807 0.292774 -0.505523 2 6 0 -2.151635 1.205433 -0.085643 3 6 0 -0.604641 -0.631644 0.588910 4 6 0 -1.587232 -1.543162 0.082063 5 6 0 -2.780720 -1.103734 -0.423354 6 1 0 -4.025178 0.617877 -0.915932 7 1 0 -2.351430 2.270746 -0.164473 8 1 0 -1.373619 -2.607323 0.135154 9 1 0 -3.518514 -1.822430 -0.769867 10 6 0 -0.891927 0.795659 0.483114 11 6 0 0.065083 1.744223 0.774328 12 1 0 0.955297 1.542385 1.353301 13 1 0 -0.117913 2.789335 0.544560 14 6 0 0.639627 -1.103291 1.023446 15 1 0 0.812046 -2.176280 1.045793 16 1 0 1.226081 -0.544329 1.744190 17 16 0 2.220618 -0.295263 -0.537688 18 8 0 1.519842 0.985898 -0.909475 19 8 0 3.381992 -0.158153 0.374073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363689 0.000000 3 C 2.854665 2.494607 0.000000 4 C 2.434302 2.810952 1.432914 0.000000 5 C 1.429296 2.417033 2.445990 1.368560 0.000000 6 H 1.085926 2.131846 3.940295 3.407296 2.180654 7 H 2.133194 1.086749 3.470263 3.897522 3.411514 8 H 3.422232 3.897585 2.168070 1.086687 2.133693 9 H 2.177552 3.391825 3.428542 2.129232 1.086709 10 C 2.447631 1.441619 1.459767 2.472726 2.827883 11 C 3.687458 2.437967 2.475410 3.743831 4.200464 12 H 4.609819 3.440512 2.782823 4.195366 4.910832 13 H 4.009089 2.653663 3.455716 4.598188 4.814913 14 C 4.251627 3.788328 1.399813 2.457354 3.713759 15 H 4.858258 4.636760 2.145145 2.661982 4.026999 16 H 4.924529 4.221247 2.166527 3.416879 4.589732 17 S 5.327077 4.644677 3.060141 4.054758 5.067551 18 O 4.663175 3.769169 3.061867 4.127130 4.806007 19 O 6.531030 5.717668 4.020397 5.166886 6.285621 6 7 8 9 10 6 H 0.000000 7 H 2.469433 0.000000 8 H 4.305515 4.984120 0.000000 9 H 2.496626 4.299149 2.456765 0.000000 10 C 3.436015 2.173799 3.454474 3.914501 0.000000 11 C 4.566822 2.645394 4.627565 5.286560 1.378566 12 H 5.550609 3.710605 4.912006 5.987053 2.174180 13 H 4.702657 2.400054 5.555927 5.878791 2.139537 14 C 5.337041 4.662800 2.665395 4.585114 2.498725 15 H 5.920677 5.590024 2.406698 4.709096 3.471679 16 H 6.000225 4.936216 3.688276 5.519530 2.805679 17 S 6.323516 5.256169 4.326300 5.943381 3.452547 18 O 5.557223 4.146397 4.730180 5.769855 2.791437 19 O 7.558604 6.249937 5.354564 7.189951 4.380414 11 12 13 14 15 11 C 0.000000 12 H 1.080939 0.000000 13 H 1.085606 1.833228 0.000000 14 C 2.915561 2.684782 3.994463 0.000000 15 H 4.000249 3.734107 5.076751 1.086984 0.000000 16 H 2.743359 2.140209 3.789294 1.084361 1.822758 17 S 3.244568 2.924692 4.019295 2.364229 2.833674 18 O 2.350866 2.397612 2.837048 2.979206 3.784629 19 O 3.844623 3.120827 4.578874 2.972463 3.335966 16 17 18 19 16 H 0.000000 17 S 2.501620 0.000000 18 O 3.077308 1.506879 0.000000 19 O 2.583467 1.482868 2.534551 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124153 0.364797 -0.448479 2 6 0 -2.178786 1.244462 -0.010169 3 6 0 -0.649578 -0.643375 0.556098 4 6 0 -1.657044 -1.517321 0.032195 5 6 0 -2.852804 -1.038385 -0.430120 6 1 0 -4.077904 0.721731 -0.825563 7 1 0 -2.362326 2.315162 -0.040790 8 1 0 -1.460180 -2.586016 0.036870 9 1 0 -3.609174 -1.730255 -0.790893 10 6 0 -0.915081 0.791464 0.515292 11 6 0 0.063167 1.711808 0.825845 12 1 0 0.961166 1.471960 1.377659 13 1 0 -0.106900 2.768351 0.643267 14 6 0 0.595008 -1.152348 0.945237 15 1 0 0.749937 -2.227930 0.919678 16 1 0 1.204826 -0.633252 1.676333 17 16 0 2.158070 -0.305093 -0.613152 18 8 0 1.471521 1.001375 -0.917255 19 8 0 3.339364 -0.224485 0.279565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1104995 0.6391898 0.5605840 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.8428855667 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= 4.60D-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_DA_TST_B3LYP_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000006 -0.000046 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) = -858.198472720 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001527 0.000000696 -0.000001958 2 6 -0.000001183 -0.000000197 0.000000024 3 6 0.000018944 -0.000000877 -0.000024883 4 6 -0.000001491 0.000000245 -0.000004421 5 6 -0.000000769 -0.000002267 0.000003523 6 1 -0.000001597 -0.000000591 0.000003432 7 1 -0.000000832 -0.000000202 0.000002139 8 1 0.000001136 0.000000053 -0.000000712 9 1 0.000000497 0.000000041 -0.000001228 10 6 -0.000003795 0.000007932 0.000014242 11 6 0.000014781 -0.000006134 -0.000026474 12 1 -0.000010519 0.000008967 0.000009448 13 1 0.000001760 0.000001604 0.000006693 14 6 -0.000009878 -0.000012021 0.000023948 15 1 0.000001163 -0.000000178 -0.000001446 16 1 0.000005215 0.000005433 -0.000010172 17 16 -0.000006976 0.000000996 0.000007923 18 8 -0.000010274 -0.000002816 0.000002038 19 8 0.000002291 -0.000000682 -0.000002118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026474 RMS 0.000008205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035267 RMS 0.000006497 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01531 0.01013 0.01303 0.01402 0.01527 Eigenvalues --- 0.01837 0.01989 0.02136 0.02181 0.02298 Eigenvalues --- 0.02503 0.02654 0.02859 0.03219 0.03882 Eigenvalues --- 0.05107 0.07739 0.10590 0.11051 0.11378 Eigenvalues --- 0.11703 0.12286 0.12443 0.12717 0.14322 Eigenvalues --- 0.16676 0.18494 0.18576 0.19695 0.21357 Eigenvalues --- 0.23401 0.27907 0.31310 0.32246 0.35005 Eigenvalues --- 0.35331 0.35454 0.35620 0.35752 0.36215 Eigenvalues --- 0.36313 0.37165 0.37352 0.45987 0.50639 Eigenvalues --- 0.54070 0.54879 0.56705 0.66671 0.74722 Eigenvalues --- 0.83212 Eigenvectors required to have negative eigenvalues: R15 D24 D22 D32 R16 1 0.65728 -0.39755 -0.29732 0.26691 0.23152 D29 D19 D15 D33 D16 1 0.21834 0.13989 -0.11307 0.10587 -0.10079 RFO step: Lambda0=8.565371806D-10 Lambda=-2.62658916D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016113 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 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R2 2.70098 0.00000 0.00000 0.00000 0.00000 2.70098 R3 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72427 0.00000 0.00000 0.00000 0.00000 2.72427 R6 2.70782 0.00000 0.00000 0.00001 0.00001 2.70783 R7 2.75856 0.00001 0.00000 0.00002 0.00002 2.75858 R8 2.64526 0.00000 0.00000 -0.00004 -0.00004 2.64522 R9 2.58620 0.00000 0.00000 -0.00001 -0.00001 2.58619 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.60511 -0.00001 0.00000 0.00000 0.00000 2.60511 R13 2.04268 -0.00001 0.00000 -0.00001 -0.00001 2.04267 R14 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R15 4.44249 -0.00002 0.00000 -0.00015 -0.00015 4.44235 R16 4.53083 0.00001 0.00000 0.00025 0.00025 4.53108 R17 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R18 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04914 R19 2.84759 0.00000 0.00000 0.00000 0.00000 2.84759 R20 2.80221 0.00000 0.00000 0.00000 0.00000 2.80221 A1 2.09155 0.00000 0.00000 0.00000 0.00000 2.09156 A2 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A3 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A4 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A5 2.12016 0.00000 0.00000 0.00001 0.00001 2.12017 A6 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05771 A7 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A8 2.10018 0.00000 0.00000 -0.00001 -0.00001 2.10017 A9 2.12571 0.00001 0.00000 0.00003 0.00003 2.12574 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12279 A11 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06106 A12 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A13 2.11038 0.00000 0.00000 -0.00001 -0.00001 2.11037 A14 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A15 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A16 2.06973 0.00000 0.00000 -0.00001 -0.00001 2.06971 A17 2.08790 0.00000 0.00000 -0.00002 -0.00002 2.08788 A18 2.11864 -0.00001 0.00000 0.00002 0.00002 2.11866 A19 2.16082 0.00000 0.00000 0.00002 0.00002 2.16084 A20 2.09519 0.00001 0.00000 -0.00002 -0.00002 2.09516 A21 1.62715 -0.00004 0.00000 0.00001 0.00001 1.62716 A22 2.01745 -0.00001 0.00000 -0.00004 -0.00004 2.01741 A23 1.83719 0.00002 0.00000 0.00005 0.00005 1.83725 A24 2.07142 0.00000 0.00000 0.00006 0.00006 2.07148 A25 2.10992 0.00000 0.00000 0.00003 0.00003 2.10995 A26 1.99258 0.00000 0.00000 0.00006 0.00006 1.99264 A27 2.02341 0.00000 0.00000 0.00002 0.00002 2.02342 A28 1.96635 -0.00001 0.00000 0.00015 0.00015 1.96650 A29 1.64485 -0.00001 0.00000 0.00021 0.00021 1.64506 D1 3.11576 0.00000 0.00000 0.00000 0.00000 3.11576 D2 -0.03409 0.00000 0.00000 -0.00006 -0.00006 -0.03415 D3 -0.01034 0.00000 0.00000 -0.00003 -0.00003 -0.01038 D4 3.12299 0.00000 0.00000 -0.00009 -0.00009 3.12291 D5 0.00883 0.00000 0.00000 0.00006 0.00006 0.00889 D6 -3.13099 0.00000 0.00000 0.00007 0.00007 -3.13091 D7 3.13509 0.00000 0.00000 0.00008 0.00008 3.13517 D8 -0.00473 0.00000 0.00000 0.00010 0.00010 -0.00463 D9 0.01425 0.00000 0.00000 0.00001 0.00001 0.01425 D10 3.03148 0.00000 0.00000 -0.00005 -0.00005 3.03143 D11 -3.13539 0.00000 0.00000 -0.00005 -0.00005 -3.13543 D12 -0.11815 0.00000 0.00000 -0.00011 -0.00011 -0.11825 D13 -0.05506 0.00000 0.00000 -0.00005 -0.00005 -0.05511 D14 3.11773 0.00000 0.00000 -0.00003 -0.00003 3.11770 D15 -3.07267 0.00000 0.00000 -0.00018 -0.00018 -3.07285 D16 0.10012 0.00000 0.00000 -0.00016 -0.00016 0.09996 D17 0.02943 0.00000 0.00000 0.00004 0.00004 0.02947 D18 -2.98553 0.00000 0.00000 0.00011 0.00011 -2.98542 D19 3.04511 0.00000 0.00000 0.00017 0.00017 3.04528 D20 0.03015 0.00001 0.00000 0.00023 0.00023 0.03039 D21 -0.08779 0.00000 0.00000 0.00000 0.00000 -0.08779 D22 -2.71600 -0.00001 0.00000 -0.00035 -0.00035 -2.71635 D23 -3.09993 0.00000 0.00000 -0.00014 -0.00014 -3.10007 D24 0.55504 -0.00001 0.00000 -0.00048 -0.00048 0.55456 D25 0.03703 0.00000 0.00000 0.00000 0.00000 0.03703 D26 -3.10634 0.00000 0.00000 -0.00002 -0.00002 -3.10636 D27 -3.13643 0.00000 0.00000 -0.00002 -0.00002 -3.13645 D28 0.00338 0.00000 0.00000 -0.00004 -0.00004 0.00335 D29 2.94929 0.00000 0.00000 -0.00028 -0.00028 2.94901 D30 -0.03612 0.00000 0.00000 0.00002 0.00002 -0.03610 D31 -1.95090 -0.00001 0.00000 -0.00004 -0.00004 -1.95094 D32 -0.32024 -0.00001 0.00000 -0.00034 -0.00034 -0.32058 D33 2.97754 -0.00001 0.00000 -0.00004 -0.00004 2.97749 D34 1.06276 -0.00001 0.00000 -0.00010 -0.00010 1.06265 D35 -1.31652 0.00000 0.00000 0.00018 0.00018 -1.31633 D36 2.83111 0.00000 0.00000 0.00019 0.00019 2.83130 D37 -1.38406 0.00000 0.00000 -0.00030 -0.00030 -1.38435 D38 -1.04557 0.00000 0.00000 -0.00024 -0.00024 -1.04581 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.270466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3637 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4293 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4416 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4329 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4598 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3998 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3686 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0867 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3786 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0809 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R15 R(11,18) 2.3509 -DE/DX = 0.0 ! ! R16 R(12,18) 2.3976 -DE/DX = 0.0 ! ! R17 R(14,15) 1.087 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0844 -DE/DX = 0.0 ! ! R19 R(17,18) 1.5069 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4829 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8373 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.5605 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.5963 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6238 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.4762 -DE/DX = 0.0 ! ! A6 A(7,2,10) 117.8984 -DE/DX = 0.0 ! ! A7 A(4,3,10) 117.4771 -DE/DX = 0.0 ! ! A8 A(4,3,14) 120.3314 -DE/DX = 0.0 ! ! A9 A(10,3,14) 121.7945 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6268 -DE/DX = 0.0 ! ! A11 A(3,4,8) 118.0905 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2584 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.9158 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.2506 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.8335 -DE/DX = 0.0 ! ! A16 A(2,10,3) 118.5866 -DE/DX = 0.0 ! ! A17 A(2,10,11) 119.6279 -DE/DX = 0.0 ! ! A18 A(3,10,11) 121.3891 -DE/DX = 0.0 ! ! A19 A(10,11,12) 123.806 -DE/DX = 0.0 ! ! A20 A(10,11,13) 120.0453 -DE/DX = 0.0 ! ! A21 A(10,11,18) 93.2291 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.5912 -DE/DX = 0.0 ! ! A23 A(13,11,18) 105.2635 -DE/DX = 0.0 ! ! A24 A(3,14,15) 118.6838 -DE/DX = 0.0 ! ! A25 A(3,14,16) 120.8893 -DE/DX = 0.0 ! ! A26 A(15,14,16) 114.1663 -DE/DX = 0.0 ! ! A27 A(18,17,19) 115.9327 -DE/DX = 0.0 ! ! A28 A(11,18,17) 112.6635 -DE/DX = 0.0 ! ! A29 A(12,18,17) 94.2429 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 178.5198 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -1.9532 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -0.5927 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) 178.9343 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.5061 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -179.3923 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.6272 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.2712 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) 0.8162 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 173.6912 -DE/DX = 0.0 ! ! D11 D(7,2,10,3) -179.6444 -DE/DX = 0.0 ! ! D12 D(7,2,10,11) -6.7694 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -3.1547 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 178.6329 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -176.0512 -DE/DX = 0.0 ! ! D16 D(14,3,4,8) 5.7365 -DE/DX = 0.0 ! ! D17 D(4,3,10,2) 1.686 -DE/DX = 0.0 ! ! D18 D(4,3,10,11) -171.058 -DE/DX = 0.0 ! ! D19 D(14,3,10,2) 174.4718 -DE/DX = 0.0 ! ! D20 D(14,3,10,11) 1.7277 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) -5.0298 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) -155.6151 -DE/DX = 0.0 ! ! D23 D(10,3,14,15) -177.6132 -DE/DX = 0.0 ! ! D24 D(10,3,14,16) 31.8015 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) 2.1218 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -177.9804 -DE/DX = 0.0 ! ! D27 D(8,4,5,1) -179.7041 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.1937 -DE/DX = 0.0 ! ! D29 D(2,10,11,12) 168.9818 -DE/DX = 0.0 ! ! D30 D(2,10,11,13) -2.0696 -DE/DX = 0.0 ! ! D31 D(2,10,11,18) -111.7784 -DE/DX = 0.0 ! ! D32 D(3,10,11,12) -18.3484 -DE/DX = 0.0 ! ! D33 D(3,10,11,13) 170.6002 -DE/DX = 0.0 ! ! D34 D(3,10,11,18) 60.8914 -DE/DX = 0.0 ! ! D35 D(10,11,18,17) -75.4309 -DE/DX = 0.0 ! ! D36 D(13,11,18,17) 162.2107 -DE/DX = 0.0 ! ! D37 D(19,17,18,11) -79.3005 -DE/DX = 0.0 ! ! D38 D(19,17,18,12) -59.9066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073807 0.292774 -0.505523 2 6 0 -2.151635 1.205433 -0.085643 3 6 0 -0.604641 -0.631644 0.588910 4 6 0 -1.587232 -1.543162 0.082063 5 6 0 -2.780720 -1.103734 -0.423354 6 1 0 -4.025178 0.617877 -0.915932 7 1 0 -2.351430 2.270746 -0.164473 8 1 0 -1.373619 -2.607323 0.135154 9 1 0 -3.518514 -1.822430 -0.769867 10 6 0 -0.891927 0.795659 0.483114 11 6 0 0.065083 1.744223 0.774328 12 1 0 0.955297 1.542385 1.353301 13 1 0 -0.117913 2.789335 0.544560 14 6 0 0.639627 -1.103291 1.023446 15 1 0 0.812046 -2.176280 1.045793 16 1 0 1.226081 -0.544329 1.744190 17 16 0 2.220618 -0.295263 -0.537688 18 8 0 1.519842 0.985898 -0.909475 19 8 0 3.381992 -0.158153 0.374073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363689 0.000000 3 C 2.854665 2.494607 0.000000 4 C 2.434302 2.810952 1.432914 0.000000 5 C 1.429296 2.417033 2.445990 1.368560 0.000000 6 H 1.085926 2.131846 3.940295 3.407296 2.180654 7 H 2.133194 1.086749 3.470263 3.897522 3.411514 8 H 3.422232 3.897585 2.168070 1.086687 2.133693 9 H 2.177552 3.391825 3.428542 2.129232 1.086709 10 C 2.447631 1.441619 1.459767 2.472726 2.827883 11 C 3.687458 2.437967 2.475410 3.743831 4.200464 12 H 4.609819 3.440512 2.782823 4.195366 4.910832 13 H 4.009089 2.653663 3.455716 4.598188 4.814913 14 C 4.251627 3.788328 1.399813 2.457354 3.713759 15 H 4.858258 4.636760 2.145145 2.661982 4.026999 16 H 4.924529 4.221247 2.166527 3.416879 4.589732 17 S 5.327077 4.644677 3.060141 4.054758 5.067551 18 O 4.663175 3.769169 3.061867 4.127130 4.806007 19 O 6.531030 5.717668 4.020397 5.166886 6.285621 6 7 8 9 10 6 H 0.000000 7 H 2.469433 0.000000 8 H 4.305515 4.984120 0.000000 9 H 2.496626 4.299149 2.456765 0.000000 10 C 3.436015 2.173799 3.454474 3.914501 0.000000 11 C 4.566822 2.645394 4.627565 5.286560 1.378566 12 H 5.550609 3.710605 4.912006 5.987053 2.174180 13 H 4.702657 2.400054 5.555927 5.878791 2.139537 14 C 5.337041 4.662800 2.665395 4.585114 2.498725 15 H 5.920677 5.590024 2.406698 4.709096 3.471679 16 H 6.000225 4.936216 3.688276 5.519530 2.805679 17 S 6.323516 5.256169 4.326300 5.943381 3.452547 18 O 5.557223 4.146397 4.730180 5.769855 2.791437 19 O 7.558604 6.249937 5.354564 7.189951 4.380414 11 12 13 14 15 11 C 0.000000 12 H 1.080939 0.000000 13 H 1.085606 1.833228 0.000000 14 C 2.915561 2.684782 3.994463 0.000000 15 H 4.000249 3.734107 5.076751 1.086984 0.000000 16 H 2.743359 2.140209 3.789294 1.084361 1.822758 17 S 3.244568 2.924692 4.019295 2.364229 2.833674 18 O 2.350866 2.397612 2.837048 2.979206 3.784629 19 O 3.844623 3.120827 4.578874 2.972463 3.335966 16 17 18 19 16 H 0.000000 17 S 2.501620 0.000000 18 O 3.077308 1.506879 0.000000 19 O 2.583467 1.482868 2.534551 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124153 0.364797 -0.448479 2 6 0 -2.178786 1.244462 -0.010169 3 6 0 -0.649578 -0.643375 0.556098 4 6 0 -1.657044 -1.517321 0.032195 5 6 0 -2.852804 -1.038385 -0.430120 6 1 0 -4.077904 0.721731 -0.825563 7 1 0 -2.362326 2.315162 -0.040790 8 1 0 -1.460180 -2.586016 0.036870 9 1 0 -3.609174 -1.730255 -0.790893 10 6 0 -0.915081 0.791464 0.515292 11 6 0 0.063167 1.711808 0.825845 12 1 0 0.961166 1.471960 1.377659 13 1 0 -0.106900 2.768351 0.643267 14 6 0 0.595008 -1.152348 0.945237 15 1 0 0.749937 -2.227930 0.919678 16 1 0 1.204826 -0.633252 1.676333 17 16 0 2.158070 -0.305093 -0.613152 18 8 0 1.471521 1.001375 -0.917255 19 8 0 3.339364 -0.224485 0.279565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1104995 0.6391898 0.5605840 ********************************************************************** 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 -- -89.02116 -19.15552 -19.13428 -10.23363 -10.22966 Alpha occ. eigenvalues -- -10.22210 -10.21690 -10.21412 -10.21136 -10.21007 Alpha occ. eigenvalues -- -10.20976 -8.06053 -6.02471 -6.02346 -6.01945 Alpha occ. eigenvalues -- -1.06535 -0.97477 -0.88139 -0.80294 -0.79137 Alpha occ. eigenvalues -- -0.71898 -0.67635 -0.61536 -0.60477 -0.57981 Alpha occ. eigenvalues -- -0.52479 -0.50627 -0.48451 -0.44696 -0.44322 Alpha occ. eigenvalues -- -0.44154 -0.43422 -0.42685 -0.42602 -0.40845 Alpha occ. eigenvalues -- -0.38149 -0.37152 -0.35709 -0.32056 -0.30251 Alpha occ. eigenvalues -- -0.29288 -0.28445 -0.26767 -0.21478 Alpha virt. eigenvalues -- -0.10196 -0.05204 0.00611 0.02750 0.08171 Alpha virt. eigenvalues -- 0.09290 0.09759 0.10699 0.10868 0.14076 Alpha virt. eigenvalues -- 0.15263 0.15628 0.16339 0.18800 0.20681 Alpha virt. eigenvalues -- 0.23547 0.26602 0.29664 0.30284 0.31660 Alpha virt. eigenvalues -- 0.33143 0.37602 0.38646 0.42176 0.45157 Alpha virt. eigenvalues -- 0.46912 0.47969 0.48368 0.50414 0.51901 Alpha virt. eigenvalues -- 0.54987 0.55711 0.57117 0.57378 0.58961 Alpha virt. eigenvalues -- 0.60396 0.61068 0.61807 0.63954 0.64443 Alpha virt. eigenvalues -- 0.64965 0.67257 0.68182 0.70906 0.74085 Alpha virt. eigenvalues -- 0.78408 0.80305 0.81170 0.81850 0.82252 Alpha virt. eigenvalues -- 0.83305 0.84980 0.85301 0.87715 0.90112 Alpha virt. eigenvalues -- 0.91643 0.92614 0.93834 0.96735 0.99866 Alpha virt. eigenvalues -- 1.01345 1.01892 1.02246 1.05111 1.05665 Alpha virt. eigenvalues -- 1.07743 1.10466 1.12223 1.16175 1.17589 Alpha virt. eigenvalues -- 1.19661 1.22086 1.24478 1.27743 1.31672 Alpha virt. eigenvalues -- 1.32458 1.35630 1.38061 1.42056 1.43538 Alpha virt. eigenvalues -- 1.46355 1.46993 1.47214 1.51699 1.67116 Alpha virt. eigenvalues -- 1.68573 1.72914 1.74607 1.79543 1.81093 Alpha virt. eigenvalues -- 1.82687 1.83366 1.85215 1.88126 1.89641 Alpha virt. eigenvalues -- 1.90882 1.91589 1.93183 1.96080 1.96332 Alpha virt. eigenvalues -- 1.99462 2.02821 2.04479 2.06151 2.07662 Alpha virt. eigenvalues -- 2.09422 2.14783 2.18047 2.20075 2.22190 Alpha virt. eigenvalues -- 2.23885 2.27056 2.30492 2.31644 2.33451 Alpha virt. eigenvalues -- 2.36624 2.49062 2.53937 2.59330 2.61384 Alpha virt. eigenvalues -- 2.63529 2.70053 2.71156 2.75540 2.78837 Alpha virt. eigenvalues -- 2.79901 2.81577 2.94317 3.12835 3.36855 Alpha virt. eigenvalues -- 3.69060 3.89965 3.96104 4.06347 4.11480 Alpha virt. eigenvalues -- 4.11867 4.21563 4.26748 4.36263 4.40335 Alpha virt. eigenvalues -- 4.71196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888439 0.560173 -0.036055 -0.026259 0.475216 0.359389 2 C 0.560173 5.010433 -0.020767 -0.058706 -0.024261 -0.036462 3 C -0.036055 -0.020767 4.718345 0.453441 -0.015464 0.000769 4 C -0.026259 -0.058706 0.453441 5.008753 0.554265 0.004273 5 C 0.475216 -0.024261 -0.015464 0.554265 4.881947 -0.041090 6 H 0.359389 -0.036462 0.000769 0.004273 -0.041090 0.576963 7 H -0.041787 0.356003 0.004592 0.000403 0.004578 -0.005584 8 H 0.004516 0.000375 -0.039153 0.356388 -0.043051 -0.000171 9 H -0.041207 0.004419 0.003642 -0.037092 0.357673 -0.004662 10 C -0.016073 0.435758 0.452372 -0.014768 -0.036589 0.003450 11 C 0.007997 -0.076156 -0.058306 0.011473 -0.000400 -0.000209 12 H -0.000215 0.004807 -0.011556 -0.000132 0.000011 0.000002 13 H 0.000179 -0.007070 0.004479 -0.000185 0.000017 -0.000014 14 C -0.000470 0.011351 0.403309 -0.077547 0.007850 0.000008 15 H 0.000015 -0.000166 -0.022685 -0.005360 0.000178 0.000000 16 H 0.000011 -0.000037 -0.018729 0.003321 -0.000204 0.000000 17 S -0.000018 0.000253 -0.032030 -0.001314 0.000111 0.000000 18 O -0.000034 -0.001060 0.000551 -0.000259 0.000054 0.000000 19 O 0.000000 0.000000 0.001561 -0.000008 0.000000 0.000000 7 8 9 10 11 12 1 C -0.041787 0.004516 -0.041207 -0.016073 0.007997 -0.000215 2 C 0.356003 0.000375 0.004419 0.435758 -0.076156 0.004807 3 C 0.004592 -0.039153 0.003642 0.452372 -0.058306 -0.011556 4 C 0.000403 0.356388 -0.037092 -0.014768 0.011473 -0.000132 5 C 0.004578 -0.043051 0.357673 -0.036589 -0.000400 0.000011 6 H -0.005584 -0.000171 -0.004662 0.003450 -0.000209 0.000002 7 H 0.581901 0.000017 -0.000180 -0.040457 -0.009202 0.000025 8 H 0.000017 0.584464 -0.005782 0.005009 -0.000152 -0.000005 9 H -0.000180 -0.005782 0.576772 0.000807 0.000008 0.000000 10 C -0.040457 0.005009 0.000807 4.660944 0.500032 -0.016750 11 C -0.009202 -0.000152 0.000008 0.500032 5.268799 0.350331 12 H 0.000025 -0.000005 0.000000 -0.016750 0.350331 0.514054 13 H 0.006725 0.000002 0.000000 -0.023316 0.355978 -0.035243 14 C -0.000130 -0.009989 -0.000203 -0.077512 -0.038678 0.002511 15 H 0.000002 0.006756 -0.000014 0.003777 0.000378 -0.000031 16 H -0.000005 0.000044 0.000002 -0.004871 0.004136 0.005780 17 S -0.000001 0.000014 0.000000 -0.002089 -0.008420 0.001489 18 O 0.000007 -0.000004 0.000000 -0.009768 0.029163 -0.009096 19 O 0.000000 0.000001 0.000000 0.000341 -0.000890 0.003374 13 14 15 16 17 18 1 C 0.000179 -0.000470 0.000015 0.000011 -0.000018 -0.000034 2 C -0.007070 0.011351 -0.000166 -0.000037 0.000253 -0.001060 3 C 0.004479 0.403309 -0.022685 -0.018729 -0.032030 0.000551 4 C -0.000185 -0.077547 -0.005360 0.003321 -0.001314 -0.000259 5 C 0.000017 0.007850 0.000178 -0.000204 0.000111 0.000054 6 H -0.000014 0.000008 0.000000 0.000000 0.000000 0.000000 7 H 0.006725 -0.000130 0.000002 -0.000005 -0.000001 0.000007 8 H 0.000002 -0.009989 0.006756 0.000044 0.000014 -0.000004 9 H 0.000000 -0.000203 -0.000014 0.000002 0.000000 0.000000 10 C -0.023316 -0.077512 0.003777 -0.004871 -0.002089 -0.009768 11 C 0.355978 -0.038678 0.000378 0.004136 -0.008420 0.029163 12 H -0.035243 0.002511 -0.000031 0.005780 0.001489 -0.009096 13 H 0.520371 0.000331 0.000000 -0.000119 0.000064 0.000327 14 C 0.000331 5.614794 0.352305 0.340991 0.075870 -0.009721 15 H 0.000000 0.352305 0.522692 -0.028963 -0.005704 0.000482 16 H -0.000119 0.340991 -0.028963 0.506841 -0.022054 -0.002725 17 S 0.000064 0.075870 -0.005704 -0.022054 14.747551 0.180641 18 O 0.000327 -0.009721 0.000482 -0.002725 0.180641 8.370068 19 O -0.000015 -0.020480 0.000674 0.006615 0.245535 -0.039665 19 1 C 0.000000 2 C 0.000000 3 C 0.001561 4 C -0.000008 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000001 9 H 0.000000 10 C 0.000341 11 C -0.000890 12 H 0.003374 13 H -0.000015 14 C -0.020480 15 H 0.000674 16 H 0.006615 17 S 0.245535 18 O -0.039665 19 O 8.337516 Mulliken charges: 1 1 C -0.133817 2 C -0.158886 3 C 0.211688 4 C -0.170687 5 C -0.120842 6 H 0.143337 7 H 0.143093 8 H 0.140721 9 H 0.145817 10 C 0.179704 11 C -0.335882 12 H 0.190644 13 H 0.177489 14 C -0.574590 15 H 0.175664 16 H 0.209966 17 S 0.820104 18 O -0.508961 19 O -0.534560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009520 2 C -0.015793 3 C 0.211688 4 C -0.029966 5 C 0.024975 10 C 0.179704 11 C 0.032252 14 C -0.188961 17 S 0.820104 18 O -0.508961 19 O -0.534560 Electronic spatial extent (au): = 2020.6803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8013 Y= -0.6511 Z= 0.6952 Tot= 4.8948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6638 YY= -62.2890 ZZ= -71.0206 XY= -1.6060 XZ= 1.7825 YZ= 3.0447 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6726 YY= 7.7021 ZZ= -1.0295 XY= -1.6060 XZ= 1.7825 YZ= 3.0447 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.3515 YYY= 4.5759 ZZZ= -3.3275 XYY= -1.5652 XXY= -0.2720 XXZ= -21.7578 XZZ= 14.7865 YZZ= 0.2539 YYZ= 2.5114 XYZ= 2.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1913.7831 YYYY= -492.4657 ZZZZ= -239.6351 XXXY= 13.2123 XXXZ= 5.0129 YYYX= -5.7597 YYYZ= 4.4157 ZZZX= -1.8083 ZZZY= 0.5148 XXYY= -378.8211 XXZZ= -344.1570 YYZZ= -137.0000 XXYZ= 8.3584 YYXZ= 9.1056 ZZXY= -0.2314 N-N= 6.798428855667D+02 E-N=-3.376456457188D+03 KE= 8.524850626372D+02 1|1| IMPERIAL COLLEGE-CHWS-128|FTS|RB3LYP|6-31G(d)|C8H8O2S1|OHC15|24-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-3.0738066584 ,0.2927742482,-0.5055233923|C,-2.1516348946,1.2054332789,-0.0856433755 |C,-0.6046414345,-0.631644242,0.5889100575|C,-1.5872321103,-1.54316205 49,0.0820633858|C,-2.7807202291,-1.1037340594,-0.4233542329|H,-4.02517 77821,0.6178768608,-0.9159323727|H,-2.3514301045,2.2707462473,-0.16447 31522|H,-1.3736189267,-2.6073231217,0.1351538398|H,-3.5185140678,-1.82 24304657,-0.769867366|C,-0.8919265144,0.7956590244,0.4831143293|C,0.06 50827057,1.7442227429,0.7743283054|H,0.9552967655,1.5423846381,1.35330 10167|H,-0.1179131072,2.789335066,0.5445601135|C,0.6396267902,-1.10329 11215,1.0234456439|H,0.8120463088,-2.1762804866,1.0457927559|H,1.22608 11412,-0.544329349,1.7441900003|S,2.2206175614,-0.2952632196,-0.537688 0403|O,1.5198417329,0.9858978225,-0.909474533|O,3.3819918242,-0.158152 8088,0.3740730168||Version=EM64W-G09RevD.01|State=1-A|HF=-858.1984727| RMSD=6.560e-009|RMSF=8.205e-006|Dipole=-1.8898682,-0.2760543,0.2465587 |Quadrupole=-4.9714408,5.8613175,-0.8898767,-1.3580235,1.2605118,1.983 8621|PG=C01 [X(C8H8O2S1)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 1 hours 7 minutes 5.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 14:30:21 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_DA_TST_B3LYP_OPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0738066584,0.2927742482,-0.5055233923 C,0,-2.1516348946,1.2054332789,-0.0856433755 C,0,-0.6046414345,-0.631644242,0.5889100575 C,0,-1.5872321103,-1.5431620549,0.0820633858 C,0,-2.7807202291,-1.1037340594,-0.4233542329 H,0,-4.0251777821,0.6178768608,-0.9159323727 H,0,-2.3514301045,2.2707462473,-0.1644731522 H,0,-1.3736189267,-2.6073231217,0.1351538398 H,0,-3.5185140678,-1.8224304657,-0.769867366 C,0,-0.8919265144,0.7956590244,0.4831143293 C,0,0.0650827057,1.7442227429,0.7743283054 H,0,0.9552967655,1.5423846381,1.3533010167 H,0,-0.1179131072,2.789335066,0.5445601135 C,0,0.6396267902,-1.1032911215,1.0234456439 H,0,0.8120463088,-2.1762804866,1.0457927559 H,0,1.2260811412,-0.544329349,1.7441900003 S,0,2.2206175614,-0.2952632196,-0.5376880403 O,0,1.5198417329,0.9858978225,-0.909474533 O,0,3.3819918242,-0.1581528088,0.3740730168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3637 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4293 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4416 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4329 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4598 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3998 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3686 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0867 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3786 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.3509 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.3976 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.087 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0844 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.5069 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4829 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.8373 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.5605 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.5963 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6238 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.4762 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 117.8984 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 117.4771 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 120.3314 calculate D2E/DX2 analytically ! ! A9 A(10,3,14) 121.7945 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6268 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 118.0905 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2584 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.9158 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 119.2506 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 119.8335 calculate D2E/DX2 analytically ! ! A16 A(2,10,3) 118.5866 calculate D2E/DX2 analytically ! ! A17 A(2,10,11) 119.6279 calculate D2E/DX2 analytically ! ! A18 A(3,10,11) 121.3891 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 123.806 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 120.0453 calculate D2E/DX2 analytically ! ! A21 A(10,11,18) 93.2291 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.5912 calculate D2E/DX2 analytically ! ! A23 A(13,11,18) 105.2635 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 118.6838 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 120.8893 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 114.1663 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 115.9327 calculate D2E/DX2 analytically ! ! A28 A(11,18,17) 112.6635 calculate D2E/DX2 analytically ! ! A29 A(12,18,17) 94.2429 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 178.5198 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -1.9532 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) -0.5927 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,10) 178.9343 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.5061 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -179.3923 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) 179.6272 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.2712 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,3) 0.8162 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 173.6912 calculate D2E/DX2 analytically ! ! D11 D(7,2,10,3) -179.6444 calculate D2E/DX2 analytically ! ! D12 D(7,2,10,11) -6.7694 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -3.1547 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 178.6329 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -176.0512 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,8) 5.7365 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,2) 1.686 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,11) -171.058 calculate D2E/DX2 analytically ! ! D19 D(14,3,10,2) 174.4718 calculate D2E/DX2 analytically ! ! D20 D(14,3,10,11) 1.7277 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) -5.0298 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) -155.6151 calculate D2E/DX2 analytically ! ! D23 D(10,3,14,15) -177.6132 calculate D2E/DX2 analytically ! ! D24 D(10,3,14,16) 31.8015 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,1) 2.1218 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -177.9804 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,1) -179.7041 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.1937 calculate D2E/DX2 analytically ! ! D29 D(2,10,11,12) 168.9818 calculate D2E/DX2 analytically ! ! D30 D(2,10,11,13) -2.0696 calculate D2E/DX2 analytically ! ! D31 D(2,10,11,18) -111.7784 calculate D2E/DX2 analytically ! ! D32 D(3,10,11,12) -18.3484 calculate D2E/DX2 analytically ! ! D33 D(3,10,11,13) 170.6002 calculate D2E/DX2 analytically ! ! D34 D(3,10,11,18) 60.8914 calculate D2E/DX2 analytically ! ! D35 D(10,11,18,17) -75.4309 calculate D2E/DX2 analytically ! ! D36 D(13,11,18,17) 162.2107 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,11) -79.3005 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,12) -59.9066 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073807 0.292774 -0.505523 2 6 0 -2.151635 1.205433 -0.085643 3 6 0 -0.604641 -0.631644 0.588910 4 6 0 -1.587232 -1.543162 0.082063 5 6 0 -2.780720 -1.103734 -0.423354 6 1 0 -4.025178 0.617877 -0.915932 7 1 0 -2.351430 2.270746 -0.164473 8 1 0 -1.373619 -2.607323 0.135154 9 1 0 -3.518514 -1.822430 -0.769867 10 6 0 -0.891927 0.795659 0.483114 11 6 0 0.065083 1.744223 0.774328 12 1 0 0.955297 1.542385 1.353301 13 1 0 -0.117913 2.789335 0.544560 14 6 0 0.639627 -1.103291 1.023446 15 1 0 0.812046 -2.176280 1.045793 16 1 0 1.226081 -0.544329 1.744190 17 16 0 2.220618 -0.295263 -0.537688 18 8 0 1.519842 0.985898 -0.909475 19 8 0 3.381992 -0.158153 0.374073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363689 0.000000 3 C 2.854665 2.494607 0.000000 4 C 2.434302 2.810952 1.432914 0.000000 5 C 1.429296 2.417033 2.445990 1.368560 0.000000 6 H 1.085926 2.131846 3.940295 3.407296 2.180654 7 H 2.133194 1.086749 3.470263 3.897522 3.411514 8 H 3.422232 3.897585 2.168070 1.086687 2.133693 9 H 2.177552 3.391825 3.428542 2.129232 1.086709 10 C 2.447631 1.441619 1.459767 2.472726 2.827883 11 C 3.687458 2.437967 2.475410 3.743831 4.200464 12 H 4.609819 3.440512 2.782823 4.195366 4.910832 13 H 4.009089 2.653663 3.455716 4.598188 4.814913 14 C 4.251627 3.788328 1.399813 2.457354 3.713759 15 H 4.858258 4.636760 2.145145 2.661982 4.026999 16 H 4.924529 4.221247 2.166527 3.416879 4.589732 17 S 5.327077 4.644677 3.060141 4.054758 5.067551 18 O 4.663175 3.769169 3.061867 4.127130 4.806007 19 O 6.531030 5.717668 4.020397 5.166886 6.285621 6 7 8 9 10 6 H 0.000000 7 H 2.469433 0.000000 8 H 4.305515 4.984120 0.000000 9 H 2.496626 4.299149 2.456765 0.000000 10 C 3.436015 2.173799 3.454474 3.914501 0.000000 11 C 4.566822 2.645394 4.627565 5.286560 1.378566 12 H 5.550609 3.710605 4.912006 5.987053 2.174180 13 H 4.702657 2.400054 5.555927 5.878791 2.139537 14 C 5.337041 4.662800 2.665395 4.585114 2.498725 15 H 5.920677 5.590024 2.406698 4.709096 3.471679 16 H 6.000225 4.936216 3.688276 5.519530 2.805679 17 S 6.323516 5.256169 4.326300 5.943381 3.452547 18 O 5.557223 4.146397 4.730180 5.769855 2.791437 19 O 7.558604 6.249937 5.354564 7.189951 4.380414 11 12 13 14 15 11 C 0.000000 12 H 1.080939 0.000000 13 H 1.085606 1.833228 0.000000 14 C 2.915561 2.684782 3.994463 0.000000 15 H 4.000249 3.734107 5.076751 1.086984 0.000000 16 H 2.743359 2.140209 3.789294 1.084361 1.822758 17 S 3.244568 2.924692 4.019295 2.364229 2.833674 18 O 2.350866 2.397612 2.837048 2.979206 3.784629 19 O 3.844623 3.120827 4.578874 2.972463 3.335966 16 17 18 19 16 H 0.000000 17 S 2.501620 0.000000 18 O 3.077308 1.506879 0.000000 19 O 2.583467 1.482868 2.534551 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124153 0.364797 -0.448479 2 6 0 -2.178786 1.244462 -0.010169 3 6 0 -0.649578 -0.643375 0.556098 4 6 0 -1.657044 -1.517321 0.032195 5 6 0 -2.852804 -1.038385 -0.430120 6 1 0 -4.077904 0.721731 -0.825563 7 1 0 -2.362326 2.315162 -0.040790 8 1 0 -1.460180 -2.586016 0.036870 9 1 0 -3.609174 -1.730255 -0.790893 10 6 0 -0.915081 0.791464 0.515292 11 6 0 0.063167 1.711808 0.825845 12 1 0 0.961166 1.471960 1.377659 13 1 0 -0.106900 2.768351 0.643267 14 6 0 0.595008 -1.152348 0.945237 15 1 0 0.749937 -2.227930 0.919678 16 1 0 1.204826 -0.633252 1.676333 17 16 0 2.158070 -0.305093 -0.613152 18 8 0 1.471521 1.001375 -0.917255 19 8 0 3.339364 -0.224485 0.279565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1104995 0.6391898 0.5605840 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.8428855667 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= 4.60D-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_DA_TST_B3LYP_OPT.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) = -858.198472720 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239624. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 4.96D+02 1.46D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 7.09D+01 1.25D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.08D+00 1.67D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 5.10D-03 1.45D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 9.10D-06 4.61D-04. 51 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.07D-08 1.22D-05. 5 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.01D-11 3.12D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 8.95D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 60 vectors. Isotropic polarizability for W= 0.000000 122.43 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 -- -89.02116 -19.15552 -19.13428 -10.23363 -10.22966 Alpha occ. eigenvalues -- -10.22210 -10.21690 -10.21412 -10.21136 -10.21007 Alpha occ. eigenvalues -- -10.20976 -8.06053 -6.02471 -6.02346 -6.01945 Alpha occ. eigenvalues -- -1.06535 -0.97477 -0.88139 -0.80294 -0.79137 Alpha occ. eigenvalues -- -0.71898 -0.67635 -0.61536 -0.60477 -0.57981 Alpha occ. eigenvalues -- -0.52479 -0.50627 -0.48451 -0.44696 -0.44322 Alpha occ. eigenvalues -- -0.44154 -0.43422 -0.42685 -0.42602 -0.40845 Alpha occ. eigenvalues -- -0.38149 -0.37152 -0.35709 -0.32056 -0.30251 Alpha occ. eigenvalues -- -0.29288 -0.28445 -0.26767 -0.21478 Alpha virt. eigenvalues -- -0.10196 -0.05204 0.00611 0.02750 0.08171 Alpha virt. eigenvalues -- 0.09290 0.09759 0.10699 0.10868 0.14076 Alpha virt. eigenvalues -- 0.15263 0.15628 0.16339 0.18800 0.20681 Alpha virt. eigenvalues -- 0.23547 0.26602 0.29664 0.30284 0.31660 Alpha virt. eigenvalues -- 0.33143 0.37602 0.38646 0.42176 0.45157 Alpha virt. eigenvalues -- 0.46912 0.47969 0.48368 0.50414 0.51901 Alpha virt. eigenvalues -- 0.54987 0.55711 0.57117 0.57378 0.58961 Alpha virt. eigenvalues -- 0.60396 0.61068 0.61807 0.63954 0.64443 Alpha virt. eigenvalues -- 0.64965 0.67257 0.68182 0.70906 0.74085 Alpha virt. eigenvalues -- 0.78408 0.80305 0.81170 0.81850 0.82252 Alpha virt. eigenvalues -- 0.83305 0.84980 0.85301 0.87715 0.90112 Alpha virt. eigenvalues -- 0.91643 0.92614 0.93834 0.96735 0.99866 Alpha virt. eigenvalues -- 1.01345 1.01892 1.02246 1.05111 1.05665 Alpha virt. eigenvalues -- 1.07743 1.10466 1.12223 1.16175 1.17589 Alpha virt. eigenvalues -- 1.19661 1.22086 1.24478 1.27743 1.31672 Alpha virt. eigenvalues -- 1.32458 1.35630 1.38061 1.42056 1.43538 Alpha virt. eigenvalues -- 1.46355 1.46993 1.47214 1.51699 1.67116 Alpha virt. eigenvalues -- 1.68573 1.72914 1.74607 1.79543 1.81093 Alpha virt. eigenvalues -- 1.82687 1.83366 1.85215 1.88126 1.89641 Alpha virt. eigenvalues -- 1.90882 1.91589 1.93183 1.96080 1.96332 Alpha virt. eigenvalues -- 1.99462 2.02821 2.04479 2.06151 2.07662 Alpha virt. eigenvalues -- 2.09422 2.14783 2.18047 2.20075 2.22190 Alpha virt. eigenvalues -- 2.23885 2.27056 2.30492 2.31644 2.33451 Alpha virt. eigenvalues -- 2.36624 2.49062 2.53937 2.59330 2.61384 Alpha virt. eigenvalues -- 2.63529 2.70053 2.71156 2.75540 2.78837 Alpha virt. eigenvalues -- 2.79901 2.81577 2.94317 3.12835 3.36855 Alpha virt. eigenvalues -- 3.69060 3.89965 3.96104 4.06347 4.11480 Alpha virt. eigenvalues -- 4.11867 4.21563 4.26748 4.36263 4.40335 Alpha virt. eigenvalues -- 4.71196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888439 0.560173 -0.036055 -0.026259 0.475216 0.359389 2 C 0.560173 5.010434 -0.020767 -0.058706 -0.024261 -0.036462 3 C -0.036055 -0.020767 4.718344 0.453441 -0.015464 0.000769 4 C -0.026259 -0.058706 0.453441 5.008753 0.554265 0.004273 5 C 0.475216 -0.024261 -0.015464 0.554265 4.881947 -0.041090 6 H 0.359389 -0.036462 0.000769 0.004273 -0.041090 0.576963 7 H -0.041787 0.356003 0.004592 0.000403 0.004578 -0.005584 8 H 0.004516 0.000375 -0.039153 0.356388 -0.043051 -0.000171 9 H -0.041207 0.004419 0.003642 -0.037092 0.357673 -0.004662 10 C -0.016073 0.435758 0.452372 -0.014768 -0.036589 0.003450 11 C 0.007997 -0.076156 -0.058306 0.011473 -0.000400 -0.000209 12 H -0.000215 0.004807 -0.011556 -0.000132 0.000011 0.000002 13 H 0.000179 -0.007070 0.004479 -0.000185 0.000017 -0.000014 14 C -0.000470 0.011351 0.403309 -0.077547 0.007850 0.000008 15 H 0.000015 -0.000166 -0.022685 -0.005360 0.000178 0.000000 16 H 0.000011 -0.000037 -0.018729 0.003321 -0.000204 0.000000 17 S -0.000018 0.000253 -0.032030 -0.001314 0.000111 0.000000 18 O -0.000034 -0.001060 0.000551 -0.000259 0.000054 0.000000 19 O 0.000000 0.000000 0.001561 -0.000008 0.000000 0.000000 7 8 9 10 11 12 1 C -0.041787 0.004516 -0.041207 -0.016073 0.007997 -0.000215 2 C 0.356003 0.000375 0.004419 0.435758 -0.076156 0.004807 3 C 0.004592 -0.039153 0.003642 0.452372 -0.058306 -0.011556 4 C 0.000403 0.356388 -0.037092 -0.014768 0.011473 -0.000132 5 C 0.004578 -0.043051 0.357673 -0.036589 -0.000400 0.000011 6 H -0.005584 -0.000171 -0.004662 0.003450 -0.000209 0.000002 7 H 0.581901 0.000017 -0.000180 -0.040457 -0.009202 0.000025 8 H 0.000017 0.584464 -0.005782 0.005009 -0.000152 -0.000005 9 H -0.000180 -0.005782 0.576772 0.000807 0.000008 0.000000 10 C -0.040457 0.005009 0.000807 4.660945 0.500032 -0.016750 11 C -0.009202 -0.000152 0.000008 0.500032 5.268800 0.350331 12 H 0.000025 -0.000005 0.000000 -0.016750 0.350331 0.514054 13 H 0.006725 0.000002 0.000000 -0.023316 0.355978 -0.035243 14 C -0.000130 -0.009989 -0.000203 -0.077512 -0.038678 0.002511 15 H 0.000002 0.006756 -0.000014 0.003777 0.000378 -0.000031 16 H -0.000005 0.000044 0.000002 -0.004871 0.004136 0.005780 17 S -0.000001 0.000014 0.000000 -0.002089 -0.008420 0.001489 18 O 0.000007 -0.000004 0.000000 -0.009768 0.029163 -0.009096 19 O 0.000000 0.000001 0.000000 0.000341 -0.000890 0.003374 13 14 15 16 17 18 1 C 0.000179 -0.000470 0.000015 0.000011 -0.000018 -0.000034 2 C -0.007070 0.011351 -0.000166 -0.000037 0.000253 -0.001060 3 C 0.004479 0.403309 -0.022685 -0.018729 -0.032030 0.000551 4 C -0.000185 -0.077547 -0.005360 0.003321 -0.001314 -0.000259 5 C 0.000017 0.007850 0.000178 -0.000204 0.000111 0.000054 6 H -0.000014 0.000008 0.000000 0.000000 0.000000 0.000000 7 H 0.006725 -0.000130 0.000002 -0.000005 -0.000001 0.000007 8 H 0.000002 -0.009989 0.006756 0.000044 0.000014 -0.000004 9 H 0.000000 -0.000203 -0.000014 0.000002 0.000000 0.000000 10 C -0.023316 -0.077512 0.003777 -0.004871 -0.002089 -0.009768 11 C 0.355978 -0.038678 0.000378 0.004136 -0.008420 0.029163 12 H -0.035243 0.002511 -0.000031 0.005780 0.001489 -0.009096 13 H 0.520371 0.000331 0.000000 -0.000119 0.000064 0.000327 14 C 0.000331 5.614792 0.352305 0.340991 0.075870 -0.009721 15 H 0.000000 0.352305 0.522692 -0.028963 -0.005704 0.000482 16 H -0.000119 0.340991 -0.028963 0.506842 -0.022054 -0.002725 17 S 0.000064 0.075870 -0.005704 -0.022054 14.747551 0.180641 18 O 0.000327 -0.009721 0.000482 -0.002725 0.180641 8.370068 19 O -0.000015 -0.020480 0.000674 0.006615 0.245536 -0.039665 19 1 C 0.000000 2 C 0.000000 3 C 0.001561 4 C -0.000008 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000001 9 H 0.000000 10 C 0.000341 11 C -0.000890 12 H 0.003374 13 H -0.000015 14 C -0.020480 15 H 0.000674 16 H 0.006615 17 S 0.245536 18 O -0.039665 19 O 8.337516 Mulliken charges: 1 1 C -0.133817 2 C -0.158887 3 C 0.211688 4 C -0.170687 5 C -0.120842 6 H 0.143337 7 H 0.143093 8 H 0.140721 9 H 0.145817 10 C 0.179704 11 C -0.335883 12 H 0.190644 13 H 0.177490 14 C -0.574589 15 H 0.175663 16 H 0.209965 17 S 0.820103 18 O -0.508961 19 O -0.534560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009520 2 C -0.015793 3 C 0.211688 4 C -0.029966 5 C 0.024975 10 C 0.179704 11 C 0.032251 14 C -0.188960 17 S 0.820103 18 O -0.508961 19 O -0.534560 APT charges: 1 1 C -0.070160 2 C 0.021457 3 C 0.246604 4 C -0.165629 5 C 0.168615 6 H 0.021397 7 H 0.024682 8 H 0.021636 9 H 0.020815 10 C -0.118513 11 C 0.101731 12 H 0.044708 13 H 0.042505 14 C -0.336581 15 H 0.035757 16 H 0.049800 17 S 1.025158 18 O -0.424416 19 O -0.709565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048764 2 C 0.046138 3 C 0.246604 4 C -0.143993 5 C 0.189430 10 C -0.118513 11 C 0.188944 14 C -0.251024 17 S 1.025158 18 O -0.424416 19 O -0.709565 Electronic spatial extent (au): = 2020.6803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8013 Y= -0.6511 Z= 0.6952 Tot= 4.8948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6638 YY= -62.2890 ZZ= -71.0206 XY= -1.6060 XZ= 1.7825 YZ= 3.0446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6726 YY= 7.7021 ZZ= -1.0295 XY= -1.6060 XZ= 1.7825 YZ= 3.0446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.3515 YYY= 4.5759 ZZZ= -3.3275 XYY= -1.5652 XXY= -0.2720 XXZ= -21.7578 XZZ= 14.7865 YZZ= 0.2539 YYZ= 2.5114 XYZ= 2.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1913.7830 YYYY= -492.4658 ZZZZ= -239.6351 XXXY= 13.2123 XXXZ= 5.0129 YYYX= -5.7597 YYYZ= 4.4157 ZZZX= -1.8083 ZZZY= 0.5147 XXYY= -378.8211 XXZZ= -344.1570 YYZZ= -137.0000 XXYZ= 8.3584 YYXZ= 9.1056 ZZXY= -0.2314 N-N= 6.798428855667D+02 E-N=-3.376456448692D+03 KE= 8.524850594747D+02 Exact polarizability: 185.232 -5.952 117.196 9.124 3.527 64.860 Approx polarizability: 367.019 -24.953 233.694 13.758 3.514 117.127 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 --- -198.6440 -1.9855 0.0009 0.0025 0.0025 2.3328 Low frequencies --- 2.5386 69.0428 92.4677 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 61.7424916 12.6815510 15.5604501 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 -- -198.6440 69.0428 92.4677 Red. masses -- 7.3821 8.2191 7.2049 Frc consts -- 0.1716 0.0231 0.0363 IR Inten -- 25.3606 2.4767 1.6642 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.05 0.09 0.16 -0.20 -0.05 0.19 2 6 0.08 -0.01 -0.03 0.02 0.03 0.14 -0.13 -0.02 -0.01 3 6 0.03 0.00 -0.07 0.00 -0.07 -0.09 -0.04 0.01 -0.16 4 6 0.02 0.01 0.03 -0.06 0.01 -0.11 -0.09 -0.01 -0.01 5 6 -0.01 0.02 0.06 -0.08 0.08 0.02 -0.18 -0.04 0.19 6 1 0.01 0.01 0.08 -0.07 0.14 0.27 -0.28 -0.07 0.35 7 1 0.11 -0.01 -0.06 0.05 0.03 0.23 -0.15 -0.02 -0.01 8 1 0.01 0.01 0.02 -0.09 0.00 -0.20 -0.08 -0.01 -0.02 9 1 -0.03 0.01 0.10 -0.12 0.13 0.02 -0.24 -0.06 0.35 10 6 0.05 -0.05 -0.09 0.06 -0.05 -0.01 -0.06 0.01 -0.15 11 6 0.25 -0.10 -0.28 0.12 -0.10 -0.09 -0.08 0.03 -0.14 12 1 0.04 -0.08 0.06 0.20 -0.15 -0.24 -0.09 0.05 -0.12 13 1 0.37 -0.11 -0.46 0.13 -0.09 -0.02 -0.11 0.03 -0.14 14 6 0.22 0.06 -0.30 -0.04 -0.15 -0.07 -0.02 0.03 -0.19 15 1 0.18 0.05 -0.28 -0.09 -0.15 -0.16 -0.01 0.03 -0.18 16 1 0.02 -0.07 -0.03 -0.05 -0.22 -0.02 -0.04 0.03 -0.17 17 16 -0.14 -0.01 0.13 0.09 -0.02 0.04 0.16 0.04 0.01 18 8 -0.22 0.08 0.24 -0.07 -0.19 -0.29 0.27 0.11 0.07 19 8 -0.05 0.01 0.03 -0.10 0.37 0.26 0.08 -0.16 0.13 4 5 6 A A A Frequencies -- 113.9739 191.0554 230.3761 Red. masses -- 4.6749 10.5993 4.9305 Frc consts -- 0.0358 0.2280 0.1542 IR Inten -- 7.6449 0.5770 12.7382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.12 0.12 -0.05 -0.04 0.01 0.01 -0.08 2 6 -0.13 0.00 0.18 0.10 -0.02 -0.05 0.02 0.03 -0.13 3 6 0.07 0.10 -0.06 0.09 0.00 0.01 0.05 0.04 -0.12 4 6 0.18 0.06 -0.18 0.08 -0.03 0.11 -0.01 0.03 0.05 5 6 0.12 -0.01 -0.11 0.08 -0.06 0.10 -0.05 0.01 0.14 6 1 -0.12 -0.11 0.23 0.15 -0.06 -0.11 0.03 0.00 -0.15 7 1 -0.25 -0.01 0.32 0.10 -0.03 -0.12 0.05 0.03 -0.22 8 1 0.30 0.08 -0.33 0.08 -0.03 0.20 -0.03 0.02 0.13 9 1 0.20 -0.05 -0.21 0.06 -0.07 0.18 -0.11 -0.02 0.31 10 6 -0.04 0.08 0.03 0.09 0.01 0.02 -0.02 0.03 -0.01 11 6 -0.07 0.13 -0.04 0.01 0.04 0.13 -0.15 0.05 0.30 12 1 0.02 0.17 -0.16 0.08 0.03 0.01 -0.16 -0.01 0.29 13 1 -0.15 0.12 0.00 -0.06 0.05 0.22 -0.20 0.07 0.46 14 6 0.10 0.16 -0.03 0.12 0.01 -0.14 0.14 0.07 -0.26 15 1 0.12 0.17 -0.01 0.14 0.01 -0.20 0.10 0.06 -0.25 16 1 -0.03 0.15 0.08 0.21 -0.01 -0.20 0.06 0.00 -0.15 17 16 -0.06 -0.10 0.06 -0.13 0.06 -0.12 0.02 -0.07 0.05 18 8 0.01 -0.09 -0.07 0.14 0.16 -0.22 -0.07 -0.15 -0.02 19 8 -0.02 -0.09 0.02 -0.46 -0.19 0.35 0.07 0.08 -0.03 7 8 9 A A A Frequencies -- 290.2374 357.4554 387.8854 Red. masses -- 4.3588 10.4300 2.6056 Frc consts -- 0.2163 0.7852 0.2310 IR Inten -- 3.6624 48.3390 2.8281 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.18 -0.03 -0.02 0.05 0.03 0.00 0.00 2 6 -0.12 -0.01 0.19 -0.04 0.04 -0.05 0.04 -0.03 0.01 3 6 -0.07 0.01 0.13 0.05 0.10 0.03 0.05 -0.01 0.02 4 6 -0.11 0.01 0.22 0.10 0.08 -0.01 0.02 0.03 0.00 5 6 0.02 0.02 -0.13 0.07 -0.01 0.01 0.02 0.00 0.02 6 1 0.11 0.02 -0.38 -0.08 -0.09 0.11 0.04 0.02 -0.01 7 1 -0.17 -0.01 0.30 -0.08 0.03 -0.08 0.05 -0.03 -0.02 8 1 -0.15 0.00 0.32 0.18 0.09 -0.06 0.02 0.03 0.00 9 1 0.11 0.01 -0.30 0.13 -0.05 -0.02 0.02 -0.01 0.04 10 6 -0.11 0.00 0.18 -0.02 0.10 -0.02 0.05 0.02 0.03 11 6 -0.01 0.00 -0.09 -0.03 0.10 -0.01 -0.10 0.21 -0.07 12 1 0.04 0.03 -0.16 -0.15 0.12 0.21 -0.01 0.44 -0.11 13 1 0.01 -0.02 -0.21 0.09 0.08 -0.24 -0.33 0.16 -0.22 14 6 0.08 0.04 -0.20 -0.04 -0.04 0.03 -0.03 -0.25 -0.05 15 1 0.07 0.04 -0.28 -0.23 -0.07 0.17 -0.20 -0.27 -0.33 16 1 0.12 -0.04 -0.18 0.25 0.02 -0.27 0.08 -0.49 0.03 17 16 0.07 -0.02 -0.02 0.22 -0.01 -0.26 -0.03 0.01 0.04 18 8 0.03 -0.02 -0.03 -0.36 -0.18 0.31 0.00 0.00 0.02 19 8 0.03 0.00 0.03 -0.13 -0.07 0.21 0.02 0.00 -0.02 10 11 12 A A A Frequencies -- 418.9831 473.0912 488.1962 Red. masses -- 2.5534 3.1777 7.3913 Frc consts -- 0.2641 0.4190 1.0379 IR Inten -- 2.2405 3.6709 19.0948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.01 -0.07 0.03 0.01 -0.12 0.04 0.12 2 6 -0.09 0.02 -0.04 0.00 0.01 -0.14 0.00 0.01 -0.11 3 6 -0.04 0.15 0.01 -0.03 -0.01 0.18 0.00 -0.04 0.16 4 6 0.06 0.05 0.03 0.09 0.06 -0.14 0.01 0.04 0.06 5 6 0.03 -0.10 0.01 -0.03 0.04 0.11 0.06 0.07 -0.09 6 1 -0.04 -0.17 -0.01 0.00 0.01 -0.19 -0.18 0.00 0.25 7 1 -0.22 0.00 -0.09 0.21 0.04 -0.49 0.09 0.02 -0.14 8 1 0.20 0.08 0.08 0.19 0.08 -0.49 0.01 0.04 -0.13 9 1 0.08 -0.15 0.02 0.03 0.00 0.06 0.20 0.06 -0.35 10 6 -0.03 0.15 0.00 -0.14 -0.04 0.22 -0.03 -0.05 -0.05 11 6 0.15 -0.04 0.05 -0.03 -0.08 -0.04 -0.09 -0.02 0.02 12 1 0.06 -0.34 0.07 -0.05 -0.08 0.00 -0.22 0.03 0.26 13 1 0.44 0.02 0.16 0.11 -0.10 -0.28 -0.01 -0.05 -0.23 14 6 -0.12 -0.08 -0.05 0.07 0.00 -0.01 0.10 -0.02 -0.03 15 1 -0.36 -0.11 -0.27 0.09 0.01 -0.22 0.03 -0.04 0.11 16 1 0.03 -0.36 0.03 0.07 -0.14 0.09 0.25 0.03 -0.19 17 16 -0.02 -0.02 0.01 0.02 0.02 0.01 -0.06 -0.19 -0.09 18 8 0.05 0.01 -0.01 -0.01 0.00 -0.07 0.29 0.04 0.21 19 8 0.01 0.04 -0.02 0.02 -0.04 0.01 -0.15 0.30 -0.05 13 14 15 A A A Frequencies -- 505.9477 518.0646 596.8501 Red. masses -- 4.0803 3.8536 6.2916 Frc consts -- 0.6154 0.6094 1.3205 IR Inten -- 7.3136 3.7626 2.1658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.12 0.04 -0.08 0.18 0.24 0.07 0.13 2 6 -0.04 0.03 -0.11 0.16 -0.06 -0.08 0.02 0.30 0.00 3 6 0.04 -0.02 0.12 -0.18 0.00 0.11 -0.15 -0.05 -0.04 4 6 0.00 0.05 0.16 -0.12 -0.07 -0.01 0.11 -0.28 0.04 5 6 0.12 0.09 -0.14 -0.07 -0.11 -0.14 0.26 0.03 0.10 6 1 -0.28 -0.04 0.38 0.05 0.04 0.29 0.17 -0.20 0.07 7 1 -0.03 0.04 0.03 0.12 -0.07 -0.26 0.05 0.31 -0.06 8 1 -0.07 0.04 0.14 0.07 -0.04 -0.18 0.14 -0.28 -0.01 9 1 0.27 0.05 -0.38 -0.01 0.00 -0.47 0.12 0.25 -0.02 10 6 0.00 -0.03 -0.20 0.09 0.05 0.07 -0.16 0.00 -0.04 11 6 -0.07 -0.08 0.04 0.07 0.13 0.07 -0.15 -0.08 -0.08 12 1 -0.21 -0.22 0.21 0.00 0.29 0.27 -0.14 -0.06 -0.11 13 1 0.05 -0.05 0.13 0.04 0.08 -0.19 -0.17 -0.09 -0.10 14 6 0.09 -0.08 0.00 -0.08 0.10 -0.12 -0.17 0.03 -0.11 15 1 -0.01 -0.10 -0.11 0.03 0.12 -0.05 -0.19 0.03 -0.14 16 1 0.20 -0.22 0.01 -0.07 0.21 -0.21 -0.14 0.00 -0.12 17 16 0.01 0.07 0.05 0.02 0.01 0.01 0.00 0.00 0.01 18 8 -0.08 -0.01 -0.12 -0.02 -0.02 -0.05 0.00 -0.01 0.01 19 8 0.06 -0.11 0.01 0.03 -0.02 0.00 0.01 0.01 -0.01 16 17 18 A A A Frequencies -- 701.3156 759.4380 765.5618 Red. masses -- 1.1082 3.5013 3.3173 Frc consts -- 0.3212 1.1898 1.1455 IR Inten -- 12.7405 3.1081 0.4745 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.05 0.01 0.02 -0.10 0.08 -0.01 -0.05 2 6 0.00 0.01 0.01 -0.12 0.12 0.05 0.07 -0.13 0.12 3 6 0.00 -0.01 0.01 -0.06 -0.11 0.21 -0.09 0.09 0.12 4 6 0.02 -0.01 -0.04 -0.03 -0.14 -0.08 0.05 0.16 0.00 5 6 0.00 0.00 0.01 -0.09 -0.04 0.10 -0.01 0.01 0.12 6 1 -0.07 -0.01 0.19 0.02 -0.06 -0.21 0.18 0.11 -0.17 7 1 -0.13 -0.01 0.32 -0.25 0.10 0.13 0.14 -0.13 0.22 8 1 -0.06 -0.02 0.11 0.10 -0.13 -0.57 0.33 0.22 -0.39 9 1 -0.10 -0.01 0.22 -0.07 0.06 -0.15 0.16 -0.04 -0.13 10 6 -0.01 0.00 0.00 0.07 0.10 -0.19 0.07 -0.11 -0.18 11 6 -0.01 0.01 0.03 0.07 0.10 0.02 -0.09 -0.09 -0.02 12 1 -0.29 0.09 0.54 0.03 -0.04 0.03 -0.18 -0.03 0.15 13 1 0.26 -0.06 -0.55 0.14 0.16 0.26 -0.26 -0.11 0.07 14 6 0.00 -0.01 0.00 0.11 -0.05 0.01 -0.11 0.07 -0.06 15 1 0.00 -0.01 0.04 0.26 -0.03 0.01 -0.34 0.04 0.01 16 1 0.03 0.03 -0.05 0.22 0.01 -0.12 0.03 -0.01 -0.13 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 767.2636 836.5751 875.1860 Red. masses -- 1.3453 1.3062 1.4952 Frc consts -- 0.4666 0.5386 0.6748 IR Inten -- 16.2422 4.1548 0.9343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.02 -0.01 0.06 -0.04 0.00 0.04 2 6 -0.04 0.01 0.05 -0.01 0.01 0.07 -0.03 -0.02 0.07 3 6 0.05 -0.01 -0.10 0.01 0.01 -0.03 -0.04 -0.01 0.09 4 6 -0.01 -0.01 0.05 -0.02 -0.01 0.00 0.05 0.00 -0.10 5 6 0.00 0.01 0.03 -0.03 -0.02 -0.02 0.05 0.02 -0.06 6 1 0.14 0.00 -0.41 0.21 0.05 -0.36 0.08 0.01 -0.27 7 1 0.11 0.02 -0.30 0.13 0.02 -0.27 0.19 0.00 -0.40 8 1 0.10 0.01 -0.23 -0.05 -0.02 0.09 -0.24 -0.05 0.53 9 1 0.17 0.02 -0.33 -0.02 0.03 -0.15 -0.14 -0.03 0.43 10 6 -0.01 0.01 0.01 0.00 0.00 -0.06 0.03 0.00 -0.05 11 6 0.01 0.01 0.01 -0.02 0.01 0.01 0.01 0.01 0.00 12 1 -0.11 0.03 0.23 -0.18 -0.03 0.25 -0.02 0.00 0.04 13 1 0.14 -0.01 -0.20 0.09 0.00 -0.14 -0.02 0.02 0.09 14 6 0.00 -0.06 -0.02 0.03 0.04 0.07 -0.02 -0.01 -0.04 15 1 -0.13 -0.09 0.47 0.14 0.07 -0.49 -0.04 -0.01 0.13 16 1 0.08 0.19 -0.26 -0.14 -0.26 0.44 0.15 0.11 -0.27 17 16 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.01 18 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 882.7106 934.0577 962.0729 Red. masses -- 3.2202 1.5450 1.2827 Frc consts -- 1.4783 0.7942 0.6995 IR Inten -- 6.0556 130.3004 19.3641 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.06 0.08 0.01 0.01 0.03 0.01 0.01 -0.03 2 6 0.05 0.10 0.02 0.01 0.00 -0.01 0.00 -0.02 0.01 3 6 0.06 0.07 0.03 0.04 0.01 -0.01 0.02 0.01 -0.04 4 6 -0.07 0.09 -0.04 -0.01 0.03 -0.01 -0.01 -0.01 0.01 5 6 -0.16 -0.13 -0.10 -0.02 -0.03 0.01 0.00 0.01 0.01 6 1 0.23 0.10 0.20 0.08 0.06 -0.12 -0.06 0.01 0.16 7 1 -0.05 0.08 -0.08 -0.03 -0.01 0.10 0.06 -0.01 -0.08 8 1 0.01 0.10 0.10 -0.02 0.02 0.07 0.00 -0.01 -0.06 9 1 -0.33 -0.01 0.02 0.06 -0.04 -0.13 0.02 0.01 -0.04 10 6 -0.10 0.04 0.00 0.02 0.01 -0.03 -0.02 0.01 0.05 11 6 -0.12 -0.05 -0.07 -0.05 -0.03 0.05 0.03 0.00 -0.10 12 1 -0.19 -0.32 -0.09 0.17 -0.10 -0.36 -0.29 -0.04 0.42 13 1 0.03 0.00 0.15 0.21 -0.07 -0.36 -0.15 0.07 0.44 14 6 0.14 -0.05 0.03 -0.05 0.00 0.04 -0.05 -0.01 0.06 15 1 -0.21 -0.12 0.41 0.30 0.07 -0.37 0.28 0.06 -0.35 16 1 0.37 -0.09 -0.13 0.34 0.15 -0.41 0.32 0.11 -0.36 17 16 0.00 0.00 0.01 -0.02 0.05 0.02 0.00 -0.01 0.01 18 8 0.00 0.02 -0.01 0.04 -0.11 0.04 0.00 0.01 -0.01 19 8 0.01 0.00 0.00 -0.03 -0.01 -0.03 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 974.0470 987.1561 996.8116 Red. masses -- 1.3576 1.7179 1.7307 Frc consts -- 0.7589 0.9863 1.0132 IR Inten -- 6.4527 2.0003 0.9155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.07 -0.04 0.03 -0.01 0.08 -0.08 0.02 2 6 0.04 0.01 -0.10 -0.05 0.14 0.00 -0.04 0.07 0.00 3 6 -0.01 0.00 0.01 0.02 0.04 0.00 -0.03 -0.06 0.01 4 6 0.03 0.01 -0.07 0.01 0.00 0.00 -0.01 0.17 0.01 5 6 -0.02 0.00 0.06 -0.04 -0.10 -0.03 0.01 0.01 0.01 6 1 0.19 0.01 -0.44 -0.06 -0.03 -0.03 0.02 -0.23 0.03 7 1 -0.26 -0.02 0.54 0.01 0.15 -0.04 -0.16 0.05 -0.15 8 1 -0.19 -0.03 0.39 0.15 0.03 0.06 -0.01 0.17 0.04 9 1 0.14 0.03 -0.34 -0.01 -0.16 0.00 0.08 -0.07 0.02 10 6 -0.01 0.00 0.02 0.05 -0.06 0.00 0.00 0.00 -0.02 11 6 0.02 0.00 -0.03 0.07 -0.10 0.04 0.02 -0.03 0.00 12 1 -0.05 0.03 0.09 0.21 0.55 0.11 0.02 0.13 0.07 13 1 -0.11 0.01 0.16 -0.55 -0.23 -0.17 -0.13 -0.05 -0.01 14 6 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 -0.10 -0.03 15 1 -0.01 -0.01 0.05 -0.13 0.01 -0.12 0.63 0.00 0.02 16 1 0.01 0.02 -0.03 0.23 -0.08 -0.09 -0.48 0.33 0.05 17 16 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.01 0.03 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1000.7891 1019.9018 1057.2872 Red. masses -- 1.3009 3.7434 1.7806 Frc consts -- 0.7677 2.2942 1.1728 IR Inten -- 0.9688 44.7827 1.9626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 -0.03 0.04 -0.01 -0.09 0.12 -0.03 2 6 0.02 0.00 -0.05 0.00 0.03 -0.01 0.05 0.05 0.02 3 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.01 0.00 0.01 4 6 -0.03 0.00 0.07 0.01 -0.01 -0.01 0.07 -0.02 0.03 5 6 0.04 0.01 -0.10 -0.02 -0.05 0.00 -0.04 -0.15 -0.02 6 1 0.19 0.03 -0.44 -0.01 0.07 -0.02 -0.02 0.38 0.01 7 1 -0.14 -0.01 0.30 0.02 0.04 0.05 0.35 0.11 0.17 8 1 0.20 0.04 -0.42 0.04 -0.01 0.11 0.38 0.04 0.20 9 1 -0.24 -0.04 0.58 0.04 -0.09 -0.06 0.13 -0.36 0.01 10 6 0.00 0.00 0.00 0.02 -0.01 0.04 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.05 -0.02 -0.10 -0.05 0.03 -0.02 12 1 -0.04 0.00 0.06 -0.26 0.08 0.46 -0.10 -0.21 -0.04 13 1 -0.03 0.00 0.05 -0.25 0.00 0.32 0.20 0.08 0.06 14 6 -0.01 -0.01 0.01 0.04 0.02 -0.06 -0.03 -0.05 -0.03 15 1 0.07 0.01 -0.04 -0.23 -0.04 0.26 0.28 0.00 0.04 16 1 0.01 0.03 -0.03 -0.32 -0.09 0.33 -0.28 0.16 0.03 17 16 0.00 0.00 0.00 0.01 0.14 0.03 0.00 -0.02 0.00 18 8 0.00 -0.01 0.00 0.12 -0.25 0.06 -0.02 0.03 -0.01 19 8 0.00 0.00 0.00 -0.15 -0.02 -0.11 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1187.7193 1202.5560 1216.6155 Red. masses -- 1.3720 1.0999 12.8363 Frc consts -- 1.1403 0.9371 11.1943 IR Inten -- 1.3274 4.2365 242.4286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.02 0.03 0.01 0.01 0.00 0.00 2 6 -0.03 -0.09 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.06 0.01 0.01 -0.04 0.00 -0.02 0.00 -0.01 4 6 0.05 -0.07 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.01 5 6 -0.02 0.03 0.00 0.03 -0.02 0.01 0.02 -0.01 0.01 6 1 0.16 0.51 0.10 0.16 0.49 0.10 0.07 0.22 0.05 7 1 -0.40 -0.16 -0.19 -0.34 -0.07 -0.16 -0.07 -0.01 -0.03 8 1 0.34 -0.02 0.15 -0.40 -0.06 -0.18 -0.23 -0.04 -0.11 9 1 -0.26 0.34 -0.09 0.38 -0.45 0.13 0.21 -0.26 0.08 10 6 -0.03 0.06 -0.02 -0.01 0.03 0.00 -0.03 0.01 -0.02 11 6 0.02 -0.05 0.01 0.00 -0.01 0.00 -0.01 0.01 0.04 12 1 0.05 0.11 0.02 0.00 0.02 0.02 0.12 0.05 -0.16 13 1 -0.19 -0.10 -0.07 -0.04 -0.02 -0.01 0.05 0.00 -0.07 14 6 0.01 -0.05 -0.01 0.00 0.02 0.00 -0.01 0.00 0.03 15 1 0.20 -0.03 0.06 -0.09 0.01 -0.02 0.06 0.01 -0.11 16 1 -0.10 0.06 0.01 0.00 -0.03 0.03 0.19 0.03 -0.16 17 16 0.00 0.00 0.00 -0.01 0.00 -0.01 0.31 -0.10 0.22 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.24 -0.07 19 8 0.00 0.00 0.00 0.02 0.00 0.02 -0.49 -0.04 -0.37 34 35 36 A A A Frequencies -- 1290.5407 1313.9105 1373.3507 Red. masses -- 1.8469 2.5213 1.6366 Frc consts -- 1.8124 2.5646 1.8186 IR Inten -- 2.8663 29.7863 10.2802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 0.04 0.00 -0.02 0.07 0.00 2 6 0.05 -0.06 0.02 -0.05 0.02 -0.02 0.07 -0.01 0.03 3 6 -0.03 0.14 0.01 0.22 0.12 0.11 -0.08 0.08 -0.03 4 6 -0.02 -0.05 -0.01 -0.02 -0.05 -0.01 -0.08 -0.05 -0.04 5 6 0.03 -0.01 0.01 0.01 -0.07 0.00 0.01 0.03 0.01 6 1 -0.01 -0.02 -0.01 -0.06 -0.14 -0.04 -0.17 -0.42 -0.10 7 1 0.59 0.04 0.26 -0.11 0.01 -0.06 -0.35 -0.09 -0.16 8 1 -0.45 -0.13 -0.21 -0.48 -0.15 -0.23 0.22 0.01 0.09 9 1 0.09 -0.08 0.03 -0.24 0.23 -0.08 0.25 -0.27 0.08 10 6 -0.11 0.14 -0.05 0.15 0.00 0.05 0.11 0.05 0.04 11 6 0.03 -0.06 0.02 -0.07 -0.05 -0.03 -0.05 -0.03 -0.02 12 1 0.09 0.16 0.01 -0.15 -0.24 -0.01 -0.14 -0.34 -0.04 13 1 -0.25 -0.12 -0.08 -0.08 -0.07 -0.05 -0.25 -0.10 -0.15 14 6 0.04 -0.07 0.00 -0.09 0.00 -0.06 0.04 -0.02 0.01 15 1 0.30 -0.04 0.12 -0.07 0.02 -0.11 0.25 0.00 0.17 16 1 -0.06 0.02 0.04 -0.44 0.31 0.00 0.13 -0.18 0.07 17 16 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1441.5124 1477.1808 1509.7397 Red. masses -- 3.7257 1.5436 1.9624 Frc consts -- 4.5613 1.9845 2.6353 IR Inten -- 9.0678 8.7796 16.8327 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.03 0.04 0.07 0.02 -0.05 0.07 -0.02 2 6 -0.16 -0.01 -0.07 0.04 -0.05 0.01 0.15 0.02 0.06 3 6 -0.08 0.25 -0.01 0.08 0.03 0.05 -0.06 0.05 -0.02 4 6 -0.14 -0.02 -0.06 -0.06 -0.05 -0.03 0.15 0.02 0.06 5 6 0.11 -0.05 0.04 -0.04 0.05 -0.01 -0.04 -0.08 -0.02 6 1 0.12 0.20 0.07 -0.07 -0.33 -0.05 -0.17 -0.26 -0.09 7 1 0.05 0.02 0.02 -0.15 -0.09 -0.06 -0.48 -0.10 -0.20 8 1 -0.03 0.01 -0.01 0.26 0.00 0.11 -0.48 -0.09 -0.22 9 1 0.07 0.03 0.03 0.23 -0.29 0.08 -0.22 0.13 -0.08 10 6 0.03 -0.29 0.01 -0.10 -0.01 -0.04 -0.07 -0.07 -0.03 11 6 0.01 0.07 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 12 1 0.07 0.24 0.01 0.12 0.41 0.02 0.06 0.22 0.00 13 1 0.49 0.20 0.22 0.27 0.06 0.17 0.23 0.07 0.11 14 6 0.03 -0.05 0.00 0.02 -0.03 0.01 0.00 -0.02 0.00 15 1 0.42 -0.01 0.23 -0.25 -0.05 -0.22 0.15 0.00 0.08 16 1 0.10 -0.19 0.08 -0.23 0.34 -0.06 0.07 -0.09 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1563.0728 1566.5553 1599.1825 Red. masses -- 1.9056 4.4488 2.1979 Frc consts -- 2.7431 6.4326 3.3118 IR Inten -- 41.6844 9.8981 0.4537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.02 0.04 0.27 0.03 -0.06 -0.07 -0.03 2 6 0.03 0.06 0.01 -0.06 -0.14 -0.03 0.02 0.03 0.01 3 6 -0.13 0.09 -0.04 -0.10 -0.12 -0.05 -0.05 -0.02 -0.02 4 6 0.03 -0.02 0.01 -0.12 0.15 -0.04 -0.03 0.01 -0.01 5 6 0.00 0.03 0.00 0.21 -0.27 0.07 0.05 -0.01 0.02 6 1 0.03 0.18 0.02 -0.11 -0.24 -0.06 0.00 0.16 0.01 7 1 -0.04 0.05 -0.01 0.04 -0.14 0.01 0.03 0.04 0.01 8 1 -0.07 -0.04 -0.04 -0.05 0.18 0.00 0.03 0.03 0.01 9 1 0.01 0.02 0.01 -0.31 0.39 -0.10 -0.05 0.13 -0.01 10 6 0.05 -0.06 0.02 -0.03 0.11 -0.01 0.14 0.12 0.05 11 6 0.00 0.03 0.00 0.03 0.00 0.01 -0.15 -0.15 -0.06 12 1 -0.06 -0.24 -0.03 0.00 -0.07 0.02 0.02 0.65 0.00 13 1 -0.09 -0.01 -0.06 -0.15 -0.04 -0.07 0.57 0.02 0.30 14 6 0.14 -0.08 0.07 0.11 -0.01 0.05 0.03 0.00 0.01 15 1 -0.42 -0.14 -0.40 -0.35 -0.08 -0.24 -0.03 -0.01 0.00 16 1 -0.21 0.61 -0.14 -0.05 0.27 -0.02 0.04 -0.04 0.04 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1683.4770 3171.5275 3186.6434 Red. masses -- 5.2669 1.0583 1.0854 Frc consts -- 8.7946 6.2720 6.4938 IR Inten -- 25.6201 0.5797 0.6017 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.09 0.00 0.00 0.00 -0.03 0.01 -0.01 2 6 -0.26 -0.14 -0.11 0.00 0.00 0.00 0.01 -0.03 0.00 3 6 -0.14 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.02 0.11 0.00 0.01 0.00 0.01 -0.05 0.00 5 6 -0.23 0.08 -0.09 0.00 0.00 0.00 0.03 0.03 0.02 6 1 0.06 -0.38 0.00 -0.01 0.00 0.00 0.33 -0.12 0.13 7 1 0.37 -0.05 0.15 0.00 0.00 0.00 -0.06 0.37 -0.01 8 1 -0.29 -0.15 -0.13 0.02 -0.09 0.00 -0.10 0.58 0.00 9 1 0.10 -0.37 0.01 0.02 0.02 0.01 -0.42 -0.38 -0.20 10 6 0.15 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.10 0.00 0.03 -0.01 0.02 -0.02 0.01 -0.01 13 1 0.13 -0.01 0.05 -0.01 0.04 -0.01 0.01 -0.04 0.01 14 6 0.04 -0.01 0.02 0.04 -0.04 0.03 0.00 0.00 0.00 15 1 -0.07 -0.03 -0.05 -0.11 0.78 0.03 -0.01 0.06 0.00 16 1 0.03 0.05 -0.01 -0.34 -0.31 -0.40 -0.03 -0.03 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3192.1921 3200.8311 3203.8771 Red. masses -- 1.0868 1.0632 1.0934 Frc consts -- 6.5252 6.4178 6.6129 IR Inten -- 0.2966 1.5050 25.9381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.03 -0.01 0.01 2 6 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.04 0.00 0.00 0.01 0.00 0.01 -0.05 0.00 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.03 -0.02 6 1 0.30 -0.12 0.12 0.18 -0.07 0.07 -0.31 0.11 -0.12 7 1 -0.13 0.73 -0.02 -0.02 0.08 0.00 -0.07 0.39 -0.01 8 1 0.08 -0.46 0.00 0.03 -0.16 0.00 -0.11 0.57 0.00 9 1 0.16 0.15 0.08 -0.04 -0.04 -0.02 0.41 0.37 0.20 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 -0.03 -0.06 -0.01 -0.01 -0.01 0.00 12 1 -0.09 0.03 -0.05 0.42 -0.13 0.25 0.08 -0.03 0.05 13 1 0.03 -0.17 0.03 -0.13 0.79 -0.14 -0.02 0.15 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 16 1 0.02 0.01 0.02 0.01 0.01 0.01 -0.02 -0.01 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3215.6268 3254.2584 3294.9565 Red. masses -- 1.0973 1.1143 1.1147 Frc consts -- 6.6853 6.9530 7.1302 IR Inten -- 21.7330 3.1364 1.5689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.66 -0.25 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.36 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.04 0.23 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.33 0.31 0.16 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 -0.04 12 1 -0.03 0.01 -0.02 -0.02 0.01 -0.02 0.71 -0.20 0.43 13 1 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.07 -0.50 0.09 14 6 0.00 0.00 0.00 -0.03 -0.08 -0.05 0.00 0.00 0.00 15 1 0.00 0.01 0.00 -0.09 0.59 0.01 0.00 0.02 0.00 16 1 -0.01 -0.01 -0.01 0.45 0.38 0.53 0.03 0.02 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 855.125132823.482393219.39487 X 0.99989 0.00028 0.01505 Y -0.00046 0.99993 0.01152 Z -0.01504 -0.01152 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10129 0.03068 0.02690 Rotational constants (GHZ): 2.11050 0.63919 0.56058 1 imaginary frequencies ignored. Zero-point vibrational energy 373229.7 (Joules/Mol) 89.20403 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.34 133.04 163.98 274.89 331.46 (Kelvin) 417.59 514.30 558.08 602.82 680.67 702.40 727.94 745.38 858.73 1009.04 1092.66 1101.47 1103.92 1203.64 1259.20 1270.02 1343.90 1384.21 1401.43 1420.30 1434.19 1439.91 1467.41 1521.20 1708.86 1730.21 1750.44 1856.80 1890.42 1975.94 2074.01 2125.33 2172.18 2248.91 2253.92 2300.86 2422.14 4563.12 4584.86 4592.85 4605.28 4609.66 4626.56 4682.15 4740.70 Zero-point correction= 0.142156 (Hartree/Particle) Thermal correction to Energy= 0.151782 Thermal correction to Enthalpy= 0.152726 Thermal correction to Gibbs Free Energy= 0.106653 Sum of electronic and zero-point Energies= -858.056317 Sum of electronic and thermal Energies= -858.046691 Sum of electronic and thermal Enthalpies= -858.045746 Sum of electronic and thermal Free Energies= -858.091820 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.245 36.914 96.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.431 Vibrational 93.467 30.952 25.274 Vibration 1 0.598 1.969 4.180 Vibration 2 0.602 1.955 3.607 Vibration 3 0.607 1.938 3.200 Vibration 4 0.634 1.852 2.218 Vibration 5 0.652 1.795 1.876 Vibration 6 0.686 1.692 1.473 Vibration 7 0.733 1.560 1.133 Vibration 8 0.756 1.496 1.008 Vibration 9 0.782 1.429 0.895 Vibration 10 0.830 1.310 0.729 Vibration 11 0.844 1.276 0.688 Vibration 12 0.861 1.237 0.643 Vibration 13 0.873 1.210 0.614 Vibration 14 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.877566D-49 -49.056720 -112.957272 Total V=0 0.213900D+17 16.330210 37.601699 Vib (Bot) 0.102713D-62 -62.988375 -145.036094 Vib (Bot) 1 0.298756D+01 0.475317 1.094457 Vib (Bot) 2 0.222257D+01 0.346855 0.798663 Vib (Bot) 3 0.179546D+01 0.254176 0.585263 Vib (Bot) 4 0.104715D+01 0.020008 0.046071 Vib (Bot) 5 0.854802D+00 -0.068134 -0.156885 Vib (Bot) 6 0.658801D+00 -0.181246 -0.417334 Vib (Bot) 7 0.513632D+00 -0.289348 -0.666249 Vib (Bot) 8 0.463545D+00 -0.333908 -0.768852 Vib (Bot) 9 0.419410D+00 -0.377361 -0.868906 Vib (Bot) 10 0.355607D+00 -0.449030 -1.033930 Vib (Bot) 11 0.340164D+00 -0.468312 -1.078328 Vib (Bot) 12 0.323123D+00 -0.490632 -1.129721 Vib (Bot) 13 0.312124D+00 -0.505674 -1.164356 Vib (Bot) 14 0.250990D+00 -0.600344 -1.382343 Vib (V=0) 0.250354D+03 2.398555 5.522877 Vib (V=0) 1 0.352911D+01 0.547665 1.261046 Vib (V=0) 2 0.277811D+01 0.443750 1.021773 Vib (V=0) 3 0.236378D+01 0.373608 0.860263 Vib (V=0) 4 0.166040D+01 0.220212 0.507056 Vib (V=0) 5 0.149030D+01 0.173273 0.398975 Vib (V=0) 6 0.132705D+01 0.122889 0.282961 Vib (V=0) 7 0.121681D+01 0.085223 0.196233 Vib (V=0) 8 0.118182D+01 0.072550 0.167053 Vib (V=0) 9 0.115261D+01 0.061684 0.142032 Vib (V=0) 10 0.111356D+01 0.046714 0.107562 Vib (V=0) 11 0.110474D+01 0.043260 0.099611 Vib (V=0) 12 0.109532D+01 0.039542 0.091049 Vib (V=0) 13 0.108942D+01 0.037197 0.085649 Vib (V=0) 14 0.105946D+01 0.025085 0.057760 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.998024D+06 5.999141 13.813532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001516 0.000000636 -0.000001964 2 6 -0.000001237 -0.000000193 -0.000000004 3 6 0.000019069 -0.000000995 -0.000024843 4 6 -0.000001505 0.000000310 -0.000004422 5 6 -0.000000708 -0.000002300 0.000003547 6 1 -0.000001604 -0.000000575 0.000003430 7 1 -0.000000838 -0.000000137 0.000002138 8 1 0.000001124 0.000000079 -0.000000716 9 1 0.000000496 0.000000047 -0.000001228 10 6 -0.000003832 0.000007775 0.000014263 11 6 0.000014853 -0.000006107 -0.000026448 12 1 -0.000010494 0.000008971 0.000009474 13 1 0.000001740 0.000001689 0.000006676 14 6 -0.000010013 -0.000012015 0.000023934 15 1 0.000001156 -0.000000111 -0.000001446 16 1 0.000005198 0.000005423 -0.000010197 17 16 -0.000006935 0.000001071 0.000007969 18 8 -0.000010238 -0.000002858 0.000002005 19 8 0.000002249 -0.000000709 -0.000002167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026448 RMS 0.000008210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035211 RMS 0.000006487 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01521 0.00761 0.01028 0.01349 0.01427 Eigenvalues --- 0.01647 0.01831 0.02081 0.02156 0.02279 Eigenvalues --- 0.02349 0.02624 0.02803 0.02826 0.03535 Eigenvalues --- 0.05511 0.08005 0.10780 0.10975 0.11362 Eigenvalues --- 0.11442 0.11902 0.12541 0.12718 0.13496 Eigenvalues --- 0.16517 0.18760 0.19060 0.20031 0.22173 Eigenvalues --- 0.25010 0.30030 0.34773 0.35405 0.36078 Eigenvalues --- 0.36122 0.36258 0.36345 0.36443 0.36746 Eigenvalues --- 0.36785 0.37016 0.38956 0.43539 0.46461 Eigenvalues --- 0.49596 0.51309 0.52866 0.54165 0.56640 Eigenvalues --- 0.79104 Eigenvectors required to have negative eigenvalues: R15 D24 D22 D32 D29 1 0.67549 -0.37567 -0.29872 0.29148 0.24756 R16 R8 D19 D21 R19 1 0.20225 -0.10606 0.09959 0.09624 -0.09521 Angle between quadratic step and forces= 64.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020108 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57700 0.00000 0.00000 -0.00001 -0.00001 2.57699 R2 2.70098 0.00000 0.00000 0.00002 0.00002 2.70100 R3 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R4 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R5 2.72427 0.00000 0.00000 0.00001 0.00001 2.72428 R6 2.70782 0.00000 0.00000 0.00003 0.00003 2.70785 R7 2.75856 0.00001 0.00000 0.00004 0.00004 2.75860 R8 2.64526 0.00000 0.00000 -0.00007 -0.00007 2.64519 R9 2.58620 0.00000 0.00000 -0.00002 -0.00002 2.58618 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.60511 -0.00001 0.00000 -0.00001 -0.00001 2.60510 R13 2.04268 -0.00001 0.00000 -0.00001 -0.00001 2.04267 R14 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R15 4.44249 -0.00002 0.00000 -0.00007 -0.00007 4.44243 R16 4.53083 0.00001 0.00000 0.00042 0.00042 4.53125 R17 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R18 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04913 R19 2.84759 0.00000 0.00000 -0.00003 -0.00003 2.84756 R20 2.80221 0.00000 0.00000 -0.00001 -0.00001 2.80221 A1 2.09155 0.00000 0.00000 0.00001 0.00001 2.09156 A2 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A3 2.08735 0.00000 0.00000 -0.00001 -0.00001 2.08734 A4 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A5 2.12016 0.00000 0.00000 0.00001 0.00001 2.12017 A6 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05770 A7 2.05036 0.00000 0.00000 -0.00001 -0.00001 2.05035 A8 2.10018 0.00000 0.00000 -0.00002 -0.00002 2.10016 A9 2.12571 0.00001 0.00000 0.00005 0.00005 2.12577 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06105 A12 2.09891 0.00000 0.00000 0.00001 0.00001 2.09891 A13 2.11038 0.00000 0.00000 0.00000 0.00000 2.11037 A14 2.08132 0.00000 0.00000 0.00000 0.00000 2.08131 A15 2.09149 0.00000 0.00000 0.00001 0.00001 2.09150 A16 2.06973 0.00000 0.00000 -0.00002 -0.00002 2.06971 A17 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A18 2.11864 -0.00001 0.00000 0.00001 0.00001 2.11865 A19 2.16082 0.00000 0.00000 0.00002 0.00002 2.16084 A20 2.09519 0.00001 0.00000 0.00001 0.00001 2.09520 A21 1.62715 -0.00004 0.00000 -0.00009 -0.00009 1.62707 A22 2.01745 -0.00001 0.00000 -0.00008 -0.00008 2.01737 A23 1.83719 0.00002 0.00000 0.00016 0.00016 1.83736 A24 2.07142 0.00000 0.00000 0.00009 0.00009 2.07151 A25 2.10992 0.00000 0.00000 0.00007 0.00007 2.10999 A26 1.99258 0.00000 0.00000 0.00011 0.00011 1.99269 A27 2.02341 0.00000 0.00000 0.00002 0.00002 2.02342 A28 1.96635 -0.00001 0.00000 0.00002 0.00002 1.96637 A29 1.64485 -0.00001 0.00000 -0.00001 -0.00001 1.64484 D1 3.11576 0.00000 0.00000 -0.00001 -0.00001 3.11575 D2 -0.03409 0.00000 0.00000 -0.00006 -0.00006 -0.03415 D3 -0.01034 0.00000 0.00000 -0.00005 -0.00005 -0.01040 D4 3.12299 0.00000 0.00000 -0.00010 -0.00010 3.12289 D5 0.00883 0.00000 0.00000 0.00010 0.00010 0.00894 D6 -3.13099 0.00000 0.00000 0.00011 0.00011 -3.13087 D7 3.13509 0.00000 0.00000 0.00015 0.00015 3.13523 D8 -0.00473 0.00000 0.00000 0.00015 0.00015 -0.00458 D9 0.01425 0.00000 0.00000 -0.00008 -0.00008 0.01417 D10 3.03148 0.00000 0.00000 -0.00017 -0.00017 3.03132 D11 -3.13539 0.00000 0.00000 -0.00013 -0.00013 -3.13551 D12 -0.11815 0.00000 0.00000 -0.00022 -0.00022 -0.11837 D13 -0.05506 0.00000 0.00000 -0.00013 -0.00013 -0.05519 D14 3.11773 0.00000 0.00000 -0.00009 -0.00009 3.11764 D15 -3.07267 0.00000 0.00000 -0.00036 -0.00036 -3.07303 D16 0.10012 0.00000 0.00000 -0.00031 -0.00031 0.09981 D17 0.02943 0.00000 0.00000 0.00017 0.00017 0.02959 D18 -2.98553 0.00000 0.00000 0.00026 0.00026 -2.98526 D19 3.04511 0.00000 0.00000 0.00039 0.00039 3.04550 D20 0.03015 0.00001 0.00000 0.00048 0.00048 0.03064 D21 -0.08779 0.00000 0.00000 0.00011 0.00011 -0.08767 D22 -2.71600 -0.00001 0.00000 -0.00051 -0.00051 -2.71650 D23 -3.09993 0.00000 0.00000 -0.00012 -0.00012 -3.10005 D24 0.55504 -0.00001 0.00000 -0.00074 -0.00074 0.55430 D25 0.03703 0.00000 0.00000 0.00000 0.00000 0.03703 D26 -3.10634 0.00000 0.00000 -0.00001 -0.00001 -3.10636 D27 -3.13643 0.00000 0.00000 -0.00005 -0.00005 -3.13647 D28 0.00338 0.00000 0.00000 -0.00005 -0.00005 0.00333 D29 2.94929 0.00000 0.00000 -0.00026 -0.00026 2.94903 D30 -0.03612 0.00000 0.00000 0.00012 0.00012 -0.03600 D31 -1.95090 -0.00001 0.00000 -0.00002 -0.00002 -1.95092 D32 -0.32024 -0.00001 0.00000 -0.00035 -0.00035 -0.32059 D33 2.97754 -0.00001 0.00000 0.00002 0.00002 2.97756 D34 1.06276 -0.00001 0.00000 -0.00012 -0.00012 1.06264 D35 -1.31652 0.00000 0.00000 -0.00017 -0.00017 -1.31669 D36 2.83111 0.00000 0.00000 -0.00019 -0.00019 2.83092 D37 -1.38406 0.00000 0.00000 0.00011 0.00011 -1.38395 D38 -1.04557 0.00000 0.00000 0.00004 0.00004 -1.04552 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.980691D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3637 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4293 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4416 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4329 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4598 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3998 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3686 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0867 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3786 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0809 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R15 R(11,18) 2.3509 -DE/DX = 0.0 ! ! R16 R(12,18) 2.3976 -DE/DX = 0.0 ! ! R17 R(14,15) 1.087 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0844 -DE/DX = 0.0 ! ! R19 R(17,18) 1.5069 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4829 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.8373 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.5605 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.5963 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6238 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.4762 -DE/DX = 0.0 ! ! A6 A(7,2,10) 117.8984 -DE/DX = 0.0 ! ! A7 A(4,3,10) 117.4771 -DE/DX = 0.0 ! ! A8 A(4,3,14) 120.3314 -DE/DX = 0.0 ! ! A9 A(10,3,14) 121.7945 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6268 -DE/DX = 0.0 ! ! A11 A(3,4,8) 118.0905 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2584 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.9158 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.2506 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.8335 -DE/DX = 0.0 ! ! A16 A(2,10,3) 118.5866 -DE/DX = 0.0 ! ! A17 A(2,10,11) 119.6279 -DE/DX = 0.0 ! ! A18 A(3,10,11) 121.3891 -DE/DX = 0.0 ! ! A19 A(10,11,12) 123.806 -DE/DX = 0.0 ! ! A20 A(10,11,13) 120.0453 -DE/DX = 0.0 ! ! A21 A(10,11,18) 93.2291 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.5912 -DE/DX = 0.0 ! ! A23 A(13,11,18) 105.2635 -DE/DX = 0.0 ! ! A24 A(3,14,15) 118.6838 -DE/DX = 0.0 ! ! A25 A(3,14,16) 120.8893 -DE/DX = 0.0 ! ! A26 A(15,14,16) 114.1663 -DE/DX = 0.0 ! ! A27 A(18,17,19) 115.9327 -DE/DX = 0.0 ! ! A28 A(11,18,17) 112.6635 -DE/DX = 0.0 ! ! A29 A(12,18,17) 94.2429 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 178.5198 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -1.9532 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -0.5927 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) 178.9343 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.5061 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -179.3923 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.6272 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.2712 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) 0.8162 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 173.6912 -DE/DX = 0.0 ! ! D11 D(7,2,10,3) -179.6444 -DE/DX = 0.0 ! ! D12 D(7,2,10,11) -6.7694 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -3.1547 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 178.6329 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -176.0512 -DE/DX = 0.0 ! ! D16 D(14,3,4,8) 5.7365 -DE/DX = 0.0 ! ! D17 D(4,3,10,2) 1.686 -DE/DX = 0.0 ! ! D18 D(4,3,10,11) -171.058 -DE/DX = 0.0 ! ! D19 D(14,3,10,2) 174.4718 -DE/DX = 0.0 ! ! D20 D(14,3,10,11) 1.7277 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) -5.0298 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) -155.6151 -DE/DX = 0.0 ! ! D23 D(10,3,14,15) -177.6132 -DE/DX = 0.0 ! ! D24 D(10,3,14,16) 31.8015 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) 2.1218 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -177.9804 -DE/DX = 0.0 ! ! D27 D(8,4,5,1) -179.7041 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.1937 -DE/DX = 0.0 ! ! D29 D(2,10,11,12) 168.9818 -DE/DX = 0.0 ! ! D30 D(2,10,11,13) -2.0696 -DE/DX = 0.0 ! ! D31 D(2,10,11,18) -111.7784 -DE/DX = 0.0 ! ! D32 D(3,10,11,12) -18.3484 -DE/DX = 0.0 ! ! D33 D(3,10,11,13) 170.6002 -DE/DX = 0.0 ! ! D34 D(3,10,11,18) 60.8914 -DE/DX = 0.0 ! ! D35 D(10,11,18,17) -75.4309 -DE/DX = 0.0 ! ! D36 D(13,11,18,17) 162.2107 -DE/DX = 0.0 ! ! D37 D(19,17,18,11) -79.3005 -DE/DX = 0.0 ! ! D38 D(19,17,18,12) -59.9066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-128|Freq|RB3LYP|6-31G(d)|C8H8O2S1|OHC15|24- Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-3.0738066584,0.2927742482,-0.5 055233923|C,-2.1516348946,1.2054332789,-0.0856433755|C,-0.6046414345,- 0.631644242,0.5889100575|C,-1.5872321103,-1.5431620549,0.0820633858|C, -2.7807202291,-1.1037340594,-0.4233542329|H,-4.0251777821,0.6178768608 ,-0.9159323727|H,-2.3514301045,2.2707462473,-0.1644731522|H,-1.3736189 267,-2.6073231217,0.1351538398|H,-3.5185140678,-1.8224304657,-0.769867 366|C,-0.8919265144,0.7956590244,0.4831143293|C,0.0650827057,1.7442227 429,0.7743283054|H,0.9552967655,1.5423846381,1.3533010167|H,-0.1179131 072,2.789335066,0.5445601135|C,0.6396267902,-1.1032911215,1.0234456439 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File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 14:56:56 2018.