Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3280. 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 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3dftopt.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- react_anti2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.53127 0.81659 -0.07645 C 0.40372 -0.35782 0.28388 H -0.20512 1.24176 -1.02168 H -0.41936 1.6011 0.66865 H 0.08376 -0.78783 1.22826 H 0.32993 -1.12773 -0.47541 C -1.99832 0.46146 -0.18173 C -2.53695 -0.72651 -0.0039 H -2.63845 1.29066 -0.43124 H -3.59507 -0.87766 -0.10265 H -1.95918 -1.59537 0.24487 C 1.83412 0.11054 0.40275 C 2.81288 -0.25705 -0.3966 H 2.03025 0.80548 1.20172 H 3.81259 0.11473 -0.27614 H 2.65556 -0.94834 -1.20413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5438 estimate D2E/DX2 ! ! R2 R(1,3) 1.0866 estimate D2E/DX2 ! ! R3 R(1,4) 1.0877 estimate D2E/DX2 ! ! R4 R(1,7) 1.5131 estimate D2E/DX2 ! ! R5 R(2,5) 1.0859 estimate D2E/DX2 ! ! R6 R(2,6) 1.0838 estimate D2E/DX2 ! ! R7 R(2,12) 1.5098 estimate D2E/DX2 ! ! R8 R(7,8) 1.3164 estimate D2E/DX2 ! ! R9 R(7,9) 1.0768 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0727 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.5979 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0553 estimate D2E/DX2 ! ! A3 A(2,1,7) 115.1449 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.428 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.8044 estimate D2E/DX2 ! ! A6 A(4,1,7) 108.4632 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.0125 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.6112 estimate D2E/DX2 ! ! A9 A(1,2,12) 110.8657 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.9335 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4831 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.8779 estimate D2E/DX2 ! ! A13 A(1,7,8) 126.8059 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.3151 estimate D2E/DX2 ! ! A15 A(8,7,9) 118.879 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.1959 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.813 estimate D2E/DX2 ! ! A18 A(10,8,11) 115.9911 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.7582 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5392 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6969 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8536 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8186 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3276 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9858 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.0768 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 59.3968 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 64.3964 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -177.6662 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -56.1926 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -57.7619 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.1755 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -178.3509 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -0.2585 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 179.8611 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 121.8828 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -57.9976 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -122.7348 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 57.3848 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -114.4762 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 64.6477 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 125.2143 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -55.6617 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 6.8405 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -174.0355 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9201 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0502 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0446 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9257 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.2613 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.9247 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1713 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9852 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531268 0.816590 -0.076445 2 6 0 0.403722 -0.357825 0.283879 3 1 0 -0.205120 1.241759 -1.021685 4 1 0 -0.419363 1.601096 0.668648 5 1 0 0.083756 -0.787825 1.228257 6 1 0 0.329928 -1.127726 -0.475413 7 6 0 -1.998324 0.461457 -0.181733 8 6 0 -2.536949 -0.726511 -0.003898 9 1 0 -2.638452 1.290656 -0.431241 10 1 0 -3.595068 -0.877659 -0.102646 11 1 0 -1.959183 -1.595368 0.244868 12 6 0 1.834125 0.110535 0.402754 13 6 0 2.812879 -0.257046 -0.396597 14 1 0 2.030247 0.805479 1.201723 15 1 0 3.812588 0.114726 -0.276136 16 1 0 2.655558 -0.948342 -1.204133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543791 0.000000 3 H 1.086563 2.152639 0.000000 4 H 1.087721 2.159372 1.741335 0.000000 5 H 2.157464 1.085876 3.043830 2.504643 0.000000 6 H 2.163608 1.083844 2.489810 3.052341 1.754601 7 C 1.513095 2.580279 2.128373 2.124863 2.807816 8 C 2.531635 2.977631 3.216738 3.217801 2.896559 9 H 2.188800 3.533229 2.504421 2.496095 3.805842 10 H 3.501148 4.050919 4.102233 4.101734 3.913198 11 H 2.821299 2.667650 3.567939 3.573237 2.406819 12 C 2.514603 1.509816 2.732620 2.714899 2.133611 13 C 3.526827 2.505443 3.427166 3.877477 3.220247 14 H 2.862725 2.200295 3.182884 2.630164 2.515581 15 H 4.404722 3.486731 4.238870 4.583811 4.120920 16 H 3.813466 2.762907 3.607396 4.411585 3.543508 6 7 8 9 10 6 H 0.000000 7 C 2.834168 0.000000 8 C 2.932965 1.316438 0.000000 9 H 3.829074 1.076843 2.064434 0.000000 10 H 3.950580 2.085444 1.073412 2.392629 0.000000 11 H 2.444898 2.100963 1.072665 3.040997 1.819888 12 C 2.137072 3.892612 4.469037 4.700232 5.541488 13 C 2.632364 4.869300 5.384725 5.666886 6.444637 14 H 3.072646 4.273369 4.965862 4.969781 6.014856 15 H 3.703015 5.822012 6.410804 6.559176 7.475847 16 H 2.443719 4.969049 5.334032 5.799743 6.347329 11 12 13 14 15 11 H 0.000000 12 C 4.162237 0.000000 13 C 4.997516 1.316069 0.000000 14 H 4.753440 1.076923 2.072703 0.000000 15 H 6.042285 2.091704 1.073380 2.416184 0.000000 16 H 4.879967 2.092381 1.074595 3.042210 1.824832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531268 0.816590 -0.076445 2 6 0 0.403722 -0.357825 0.283879 3 1 0 -0.205120 1.241759 -1.021685 4 1 0 -0.419363 1.601096 0.668648 5 1 0 0.083756 -0.787825 1.228257 6 1 0 0.329928 -1.127726 -0.475413 7 6 0 -1.998324 0.461457 -0.181733 8 6 0 -2.536949 -0.726511 -0.003898 9 1 0 -2.638452 1.290656 -0.431241 10 1 0 -3.595068 -0.877659 -0.102646 11 1 0 -1.959183 -1.595368 0.244868 12 6 0 1.834125 0.110535 0.402754 13 6 0 2.812879 -0.257046 -0.396597 14 1 0 2.030247 0.805479 1.201723 15 1 0 3.812588 0.114726 -0.276136 16 1 0 2.655558 -0.948342 -1.204133 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5467321 1.5420788 1.4522693 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3711863403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.608645619 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0091 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18503 -10.18289 -10.18227 -10.18187 -10.16978 Alpha occ. eigenvalues -- -10.16860 -0.81087 -0.76973 -0.70959 -0.64118 Alpha occ. eigenvalues -- -0.55787 -0.53951 -0.47790 -0.46291 -0.43269 Alpha occ. eigenvalues -- -0.42606 -0.39987 -0.35889 -0.35813 -0.34339 Alpha occ. eigenvalues -- -0.32713 -0.25534 -0.25228 Alpha virt. eigenvalues -- 0.02885 0.03211 0.10789 0.12402 0.13111 Alpha virt. eigenvalues -- 0.14211 0.15471 0.17351 0.18872 0.19392 Alpha virt. eigenvalues -- 0.20197 0.21841 0.23084 0.30304 0.31122 Alpha virt. eigenvalues -- 0.37764 0.38050 0.49787 0.50604 0.53028 Alpha virt. eigenvalues -- 0.54918 0.56510 0.57281 0.62429 0.63917 Alpha virt. eigenvalues -- 0.65516 0.67422 0.68268 0.68330 0.70512 Alpha virt. eigenvalues -- 0.71464 0.76489 0.84007 0.86260 0.87122 Alpha virt. eigenvalues -- 0.88061 0.89815 0.90698 0.91604 0.94428 Alpha virt. eigenvalues -- 0.95250 0.96958 0.99082 1.04521 1.08565 Alpha virt. eigenvalues -- 1.12679 1.16617 1.21612 1.25565 1.35489 Alpha virt. eigenvalues -- 1.43986 1.48039 1.51080 1.60704 1.64520 Alpha virt. eigenvalues -- 1.70635 1.73292 1.78696 1.88535 1.90038 Alpha virt. eigenvalues -- 1.92561 1.93873 1.98839 2.03061 2.06149 Alpha virt. eigenvalues -- 2.11032 2.14606 2.18087 2.25609 2.32350 Alpha virt. eigenvalues -- 2.34316 2.37613 2.47283 2.49034 2.49274 Alpha virt. eigenvalues -- 2.55922 2.61278 2.78801 2.81348 2.93132 Alpha virt. eigenvalues -- 2.94831 4.11440 4.14107 4.20467 4.28107 Alpha virt. eigenvalues -- 4.39550 4.54761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051851 0.368645 0.363639 0.366010 -0.041779 -0.035052 2 C 0.368645 5.020004 -0.037889 -0.040367 0.368477 0.371273 3 H 0.363639 -0.037889 0.589817 -0.039459 0.006326 -0.006038 4 H 0.366010 -0.040367 -0.039459 0.600646 -0.005640 0.005863 5 H -0.041779 0.368477 0.006326 -0.005640 0.595768 -0.039002 6 H -0.035052 0.371273 -0.006038 0.005863 -0.039002 0.588099 7 C 0.378960 -0.037735 -0.033002 -0.034306 -0.002267 -0.002237 8 C -0.044606 -0.008252 0.000483 0.000760 0.001993 0.001945 9 H -0.052239 0.004089 -0.001109 -0.001229 -0.000003 -0.000001 10 H 0.006003 -0.000043 -0.000158 -0.000165 -0.000024 -0.000022 11 H -0.015998 0.006728 0.000218 0.000227 0.001709 0.001617 12 C -0.043357 0.394513 0.000291 -0.002428 -0.033286 -0.038221 13 C -0.002562 -0.033436 0.002009 0.000170 0.001599 -0.006759 14 H -0.001914 -0.056861 -0.000144 0.004152 -0.002566 0.005441 15 H -0.000104 0.005342 -0.000065 0.000004 -0.000228 0.000050 16 H 0.000256 -0.013619 0.000132 0.000027 0.000187 0.007069 7 8 9 10 11 12 1 C 0.378960 -0.044606 -0.052239 0.006003 -0.015998 -0.043357 2 C -0.037735 -0.008252 0.004089 -0.000043 0.006728 0.394513 3 H -0.033002 0.000483 -0.001109 -0.000158 0.000218 0.000291 4 H -0.034306 0.000760 -0.001229 -0.000165 0.000227 -0.002428 5 H -0.002267 0.001993 -0.000003 -0.000024 0.001709 -0.033286 6 H -0.002237 0.001945 -0.000001 -0.000022 0.001617 -0.038221 7 C 4.771880 0.705206 0.366847 -0.024180 -0.034383 0.003975 8 C 0.705206 4.992929 -0.049649 0.365785 0.369743 0.000500 9 H 0.366847 -0.049649 0.613113 -0.009781 0.006623 -0.000122 10 H -0.024180 0.365785 -0.009781 0.573092 -0.046310 -0.000006 11 H -0.034383 0.369743 0.006623 -0.046310 0.570896 -0.000019 12 C 0.003975 0.000500 -0.000122 -0.000006 -0.000019 4.759229 13 C 0.000013 -0.000002 -0.000001 0.000000 -0.000002 0.696308 14 H -0.000031 0.000000 0.000002 0.000000 0.000006 0.368278 15 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.024952 16 H -0.000014 -0.000001 0.000000 0.000000 0.000001 -0.035243 13 14 15 16 1 C -0.002562 -0.001914 -0.000104 0.000256 2 C -0.033436 -0.056861 0.005342 -0.013619 3 H 0.002009 -0.000144 -0.000065 0.000132 4 H 0.000170 0.004152 0.000004 0.000027 5 H 0.001599 -0.002566 -0.000228 0.000187 6 H -0.006759 0.005441 0.000050 0.007069 7 C 0.000013 -0.000031 0.000003 -0.000014 8 C -0.000002 0.000000 0.000000 -0.000001 9 H -0.000001 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000002 0.000006 0.000000 0.000001 12 C 0.696308 0.368278 -0.024952 -0.035243 13 C 4.994105 -0.049100 0.366690 0.370503 14 H -0.049100 0.611157 -0.008983 0.006653 15 H 0.366690 -0.008983 0.570850 -0.045654 16 H 0.370503 0.006653 -0.045654 0.575083 Mulliken charges: 1 1 C -0.297754 2 C -0.310870 3 H 0.154949 4 H 0.145735 5 H 0.148736 6 H 0.145975 7 C -0.058730 8 C -0.336833 9 H 0.123459 10 H 0.135809 11 H 0.138942 12 C -0.045461 13 C -0.339534 14 H 0.123911 15 H 0.137047 16 H 0.134619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002930 2 C -0.016159 7 C 0.064728 8 C -0.062082 12 C 0.078450 13 C -0.067868 Electronic spatial extent (au): = 848.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0433 Y= 0.3066 Z= 0.0775 Tot= 0.3192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9714 YY= -37.2665 ZZ= -38.7300 XY= 0.1530 XZ= 0.0988 YZ= 0.6883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0179 YY= 0.7228 ZZ= -0.7407 XY= 0.1530 XZ= 0.0988 YZ= 0.6883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8300 YYY= 0.3250 ZZZ= 0.7227 XYY= -3.5377 XXY= 2.4115 XXZ= -2.6511 XZZ= 3.3216 YZZ= 0.5945 YYZ= 0.0283 XYZ= 3.9439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.3250 YYYY= -143.7899 ZZZZ= -81.3944 XXXY= 10.7601 XXXZ= 1.1065 YYYX= -0.2237 YYYZ= 0.9908 ZZZX= -0.3381 ZZZY= 1.1074 XXYY= -180.6253 XXZZ= -179.9168 YYZZ= -36.3113 XXYZ= 4.6004 YYXZ= -0.6330 ZZXY= -1.8683 N-N= 2.153711863403D+02 E-N=-9.729412091143D+02 KE= 2.324952287211D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006062286 -0.014534379 0.002804844 2 6 0.005241301 0.014751782 -0.002004004 3 1 0.002632024 0.004777406 -0.006521652 4 1 0.001207236 0.007091749 0.004457297 5 1 -0.003062993 -0.004085817 0.006907582 6 1 -0.000553116 -0.006550581 -0.005176627 7 6 0.016567811 0.012579918 -0.000539083 8 6 -0.005651684 -0.009838645 0.001303561 9 1 -0.006302137 0.007751397 -0.002389467 10 1 -0.009703670 -0.001507977 -0.000873372 11 1 0.005668209 -0.008126091 0.002402986 12 6 -0.019680294 -0.003588174 0.005015411 13 6 0.009650873 -0.002446422 -0.006213384 14 1 0.002156176 0.006808448 0.007403796 15 1 0.009391764 0.003424099 0.000899396 16 1 -0.001499213 -0.006506712 -0.007477283 ------------------------------------------------------------------- Cartesian Forces: Max 0.019680294 RMS 0.007264244 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 0.022367770 RMS 0.005292416 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00593 0.00636 0.01683 0.01709 Eigenvalues --- 0.03194 0.03194 0.03199 0.03199 0.03767 Eigenvalues --- 0.04255 0.05302 0.05430 0.09042 0.09736 Eigenvalues --- 0.12621 0.13091 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21988 Eigenvalues --- 0.22000 0.22000 0.28186 0.31041 0.31369 Eigenvalues --- 0.35077 0.35213 0.35294 0.35534 0.36369 Eigenvalues --- 0.36379 0.36655 0.36802 0.36806 0.36895 Eigenvalues --- 0.62827 0.62921 RFO step: Lambda=-4.22822117D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02164181 RMS(Int)= 0.00009319 Iteration 2 RMS(Cart)= 0.00010439 RMS(Int)= 0.00001838 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91734 -0.00054 0.00000 -0.00187 -0.00187 2.91547 R2 2.05331 0.00833 0.00000 0.02338 0.02338 2.07669 R3 2.05549 0.00829 0.00000 0.02336 0.02336 2.07886 R4 2.85934 -0.00076 0.00000 -0.00240 -0.00240 2.85693 R5 2.05201 0.00853 0.00000 0.02387 0.02387 2.07588 R6 2.04817 0.00832 0.00000 0.02313 0.02313 2.07130 R7 2.85314 -0.00073 0.00000 -0.00229 -0.00229 2.85085 R8 2.48771 0.02192 0.00000 0.03466 0.03466 2.52237 R9 2.03494 0.01027 0.00000 0.02790 0.02790 2.06284 R10 2.02845 0.00986 0.00000 0.02648 0.02648 2.05494 R11 2.02704 0.01019 0.00000 0.02732 0.02732 2.05436 R12 2.48701 0.02237 0.00000 0.03531 0.03531 2.52232 R13 2.03509 0.01028 0.00000 0.02793 0.02793 2.06302 R14 2.02839 0.01003 0.00000 0.02695 0.02695 2.05534 R15 2.03069 0.01003 0.00000 0.02705 0.02705 2.05774 A1 1.89539 0.00002 0.00000 0.00252 0.00250 1.89789 A2 1.90337 0.00009 0.00000 0.00300 0.00298 1.90635 A3 2.00966 0.00145 0.00000 0.01022 0.01017 2.01983 A4 1.85752 -0.00086 0.00000 -0.01756 -0.01756 1.83996 A5 1.89899 -0.00041 0.00000 0.00001 -0.00004 1.89896 A6 1.89304 -0.00048 0.00000 -0.00053 -0.00058 1.89246 A7 1.90263 -0.00117 0.00000 -0.00601 -0.00604 1.89659 A8 1.91308 -0.00030 0.00000 0.00179 0.00175 1.91482 A9 1.93497 0.00317 0.00000 0.01730 0.01725 1.95222 A10 1.88379 -0.00013 0.00000 -0.01115 -0.01117 1.87263 A11 1.91084 -0.00050 0.00000 0.00054 0.00054 1.91138 A12 1.91773 -0.00116 0.00000 -0.00327 -0.00334 1.91439 A13 2.21318 0.00067 0.00000 0.00298 0.00298 2.21616 A14 1.99517 -0.00008 0.00000 0.00008 0.00008 1.99525 A15 2.07483 -0.00059 0.00000 -0.00305 -0.00305 2.07178 A16 2.11527 0.00032 0.00000 0.00195 0.00195 2.11722 A17 2.14349 -0.00038 0.00000 -0.00233 -0.00233 2.14116 A18 2.02443 0.00006 0.00000 0.00038 0.00038 2.02481 A19 2.17744 0.00171 0.00000 0.00760 0.00760 2.18504 A20 2.01654 -0.00051 0.00000 -0.00170 -0.00170 2.01484 A21 2.08911 -0.00120 0.00000 -0.00594 -0.00594 2.08317 A22 2.12675 0.00034 0.00000 0.00205 0.00205 2.12879 A23 2.12614 -0.00022 0.00000 -0.00132 -0.00132 2.12481 A24 2.03030 -0.00012 0.00000 -0.00072 -0.00072 2.02958 D1 3.14134 0.00008 0.00000 0.00178 0.00175 -3.14009 D2 -1.08344 -0.00094 0.00000 -0.01419 -0.01421 -1.09766 D3 1.03667 -0.00053 0.00000 -0.00583 -0.00582 1.03085 D4 1.12393 0.00104 0.00000 0.01964 0.01964 1.14357 D5 -3.10086 0.00002 0.00000 0.00367 0.00367 -3.09719 D6 -0.98075 0.00043 0.00000 0.01203 0.01206 -0.96868 D7 -1.00814 0.00057 0.00000 0.01082 0.01081 -0.99733 D8 1.05026 -0.00045 0.00000 -0.00514 -0.00516 1.04510 D9 -3.11281 -0.00004 0.00000 0.00321 0.00323 -3.10958 D10 -0.00451 0.00004 0.00000 0.00313 0.00313 -0.00139 D11 3.13917 0.00003 0.00000 0.00249 0.00249 -3.14153 D12 2.12726 0.00077 0.00000 0.01356 0.01356 2.14081 D13 -1.01225 0.00076 0.00000 0.01292 0.01292 -0.99933 D14 -2.14213 -0.00071 0.00000 -0.00749 -0.00748 -2.14961 D15 1.00155 -0.00073 0.00000 -0.00812 -0.00812 0.99343 D16 -1.99799 -0.00032 0.00000 -0.01246 -0.01244 -2.01043 D17 1.12832 -0.00039 0.00000 -0.01543 -0.01542 1.11290 D18 2.18540 -0.00055 0.00000 -0.01629 -0.01630 2.16910 D19 -0.97148 -0.00061 0.00000 -0.01926 -0.01927 -0.99075 D20 0.11939 0.00060 0.00000 -0.00107 -0.00107 0.11832 D21 -3.03749 0.00054 0.00000 -0.00404 -0.00404 -3.04153 D22 -3.14020 -0.00002 0.00000 -0.00063 -0.00063 -3.14082 D23 0.00088 0.00003 0.00000 0.00071 0.00071 0.00159 D24 -0.00078 0.00000 0.00000 0.00004 0.00004 -0.00074 D25 3.14030 0.00004 0.00000 0.00138 0.00138 -3.14151 D26 3.12870 -0.00011 0.00000 -0.00377 -0.00376 3.12494 D27 -0.01614 -0.00009 0.00000 -0.00310 -0.00309 -0.01923 D28 0.00299 -0.00005 0.00000 -0.00072 -0.00072 0.00227 D29 3.14133 -0.00003 0.00000 -0.00005 -0.00005 3.14128 Item Value Threshold Converged? Maximum Force 0.022368 0.000450 NO RMS Force 0.005292 0.000300 NO Maximum Displacement 0.075380 0.001800 NO RMS Displacement 0.021615 0.001200 NO Predicted change in Energy=-2.141097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539805 0.819210 -0.075328 2 6 0 0.407262 -0.346600 0.277069 3 1 0 -0.214504 1.263215 -1.026483 4 1 0 -0.426696 1.616909 0.673715 5 1 0 0.080087 -0.790480 1.227149 6 1 0 0.334257 -1.126805 -0.489322 7 6 0 -2.005962 0.465309 -0.179001 8 6 0 -2.556084 -0.737640 -0.000361 9 1 0 -2.654903 1.306655 -0.429238 10 1 0 -3.628437 -0.888845 -0.098802 11 1 0 -1.971321 -1.619128 0.250359 12 6 0 1.839335 0.111198 0.401445 13 6 0 2.839850 -0.266599 -0.397187 14 1 0 2.036822 0.819731 1.208165 15 1 0 3.852478 0.108964 -0.268736 16 1 0 2.686698 -0.971095 -1.213243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542800 0.000000 3 H 1.098935 2.162717 0.000000 4 H 1.100083 2.169834 1.749514 0.000000 5 H 2.161438 1.098510 3.063218 2.521634 0.000000 6 H 2.173097 1.096086 2.510353 3.075658 1.767482 7 C 1.511823 2.586667 2.136400 2.132460 2.811737 8 C 2.548486 3.001882 3.246436 3.245392 2.908431 9 H 2.199203 3.550912 2.512795 2.505528 3.823841 10 H 3.529539 4.089275 4.140881 4.138445 3.939666 11 H 2.846191 2.697721 3.608966 3.610683 2.418481 12 C 2.527628 1.508603 2.753975 2.734263 2.142374 13 C 3.564357 2.525570 3.473531 3.919790 3.244874 14 H 2.878604 2.209691 3.202936 2.643870 2.534157 15 H 4.453538 3.517805 4.294975 4.633944 4.156634 16 H 3.861394 2.794075 3.666605 4.466721 3.575270 6 7 8 9 10 6 H 0.000000 7 C 2.847412 0.000000 8 C 2.957128 1.334778 0.000000 9 H 3.854921 1.091607 2.091135 0.000000 10 H 3.988994 2.114850 1.087425 2.424290 0.000000 11 H 2.470871 2.128480 1.087120 3.080478 1.844250 12 C 2.142750 3.904949 4.494629 4.724122 5.580938 13 C 2.650743 4.905628 5.430971 5.715633 6.504995 14 H 3.093411 4.288817 4.998072 4.993042 6.059913 15 H 3.735459 5.869953 6.469809 6.618627 7.549078 16 H 2.466229 5.015374 5.386311 5.859651 6.413242 11 12 13 14 15 11 H 0.000000 12 C 4.187835 0.000000 13 C 5.039446 1.334755 0.000000 14 H 4.788595 1.091704 2.098123 0.000000 15 H 6.096917 2.121765 1.087641 2.446024 0.000000 16 H 4.925365 2.120518 1.088907 3.081009 1.848693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540138 0.818669 -0.081495 2 6 0 0.407034 -0.344237 0.280095 3 1 0 -0.213865 1.256266 -1.035283 4 1 0 -0.428329 1.621562 0.662175 5 1 0 0.078889 -0.781717 1.232805 6 1 0 0.335344 -1.129736 -0.480993 7 6 0 -2.006000 0.463367 -0.184540 8 6 0 -2.555782 -0.738585 0.001702 9 1 0 -2.655022 1.302661 -0.441369 10 1 0 -3.627942 -0.890973 -0.097021 11 1 0 -1.970920 -1.618047 0.259211 12 6 0 1.838740 0.115087 0.403085 13 6 0 2.840419 -0.267728 -0.391688 14 1 0 2.034895 0.829253 1.205149 15 1 0 3.852712 0.109192 -0.264575 16 1 0 2.688607 -0.977900 -1.203060 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3995819 1.5205644 1.4309122 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7802437015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3dftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003788 0.000407 -0.000262 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.610709577 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0104 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 -0.001600961 -0.003896735 0.000584664 2 6 0.001580872 0.003365610 -0.000794387 3 1 0.000138497 0.000896805 -0.000266451 4 1 0.000257088 0.000848288 -0.000006082 5 1 -0.000184078 -0.000732249 0.000292399 6 1 -0.000311365 -0.000565563 -0.000049343 7 6 0.001779336 -0.000373916 0.000298910 8 6 -0.000176148 0.000768315 -0.000139813 9 1 -0.000284316 -0.000473770 0.000019495 10 1 0.000439888 0.000334688 -0.000012777 11 1 0.000147471 0.000468429 -0.000109116 12 6 -0.001265230 -0.001459324 -0.001022458 13 6 -0.000379474 0.000537682 0.000951666 14 1 0.000691028 0.000199455 -0.000297030 15 1 -0.000540762 -0.000116980 0.000269626 16 1 -0.000291847 0.000199263 0.000280697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003896735 RMS 0.000994832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022198 RMS 0.000580779 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.14D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3748D-01 Trust test= 9.64D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00593 0.00635 0.01681 0.01706 Eigenvalues --- 0.03194 0.03194 0.03199 0.03200 0.03671 Eigenvalues --- 0.04128 0.05205 0.05373 0.09205 0.09851 Eigenvalues --- 0.12746 0.13173 0.15921 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21814 0.21970 Eigenvalues --- 0.22000 0.22008 0.28003 0.30513 0.31250 Eigenvalues --- 0.34694 0.35142 0.35262 0.35498 0.36363 Eigenvalues --- 0.36428 0.36684 0.36804 0.36870 0.37942 Eigenvalues --- 0.62861 0.66936 RFO step: Lambda=-9.68739180D-05 EMin= 2.30007961D-03 Quartic linear search produced a step of -0.00976. Iteration 1 RMS(Cart)= 0.01035168 RMS(Int)= 0.00004003 Iteration 2 RMS(Cart)= 0.00006652 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91547 -0.00160 0.00002 -0.00568 -0.00566 2.90981 R2 2.07669 0.00063 -0.00023 0.00249 0.00226 2.07894 R3 2.07886 0.00064 -0.00023 0.00251 0.00228 2.08114 R4 2.85693 -0.00202 0.00002 -0.00652 -0.00650 2.85043 R5 2.07588 0.00060 -0.00023 0.00241 0.00218 2.07806 R6 2.07130 0.00046 -0.00023 0.00198 0.00175 2.07305 R7 2.85085 -0.00188 0.00002 -0.00599 -0.00597 2.84488 R8 2.52237 -0.00162 -0.00034 -0.00150 -0.00183 2.52053 R9 2.06284 -0.00020 -0.00027 0.00030 0.00002 2.06286 R10 2.05494 -0.00048 -0.00026 -0.00049 -0.00075 2.05419 R11 2.05436 -0.00032 -0.00027 -0.00004 -0.00031 2.05405 R12 2.52232 -0.00198 -0.00034 -0.00204 -0.00238 2.51994 R13 2.06302 0.00003 -0.00027 0.00094 0.00066 2.06369 R14 2.05534 -0.00051 -0.00026 -0.00056 -0.00083 2.05452 R15 2.05774 -0.00030 -0.00026 0.00002 -0.00024 2.05749 A1 1.89789 0.00031 -0.00002 0.00304 0.00301 1.90090 A2 1.90635 0.00012 -0.00003 0.00104 0.00102 1.90737 A3 2.01983 -0.00009 -0.00010 0.00124 0.00113 2.02096 A4 1.83996 -0.00042 0.00017 -0.00728 -0.00711 1.83285 A5 1.89896 -0.00004 0.00000 0.00045 0.00044 1.89940 A6 1.89246 0.00007 0.00001 0.00063 0.00064 1.89310 A7 1.89659 -0.00008 0.00006 -0.00051 -0.00045 1.89613 A8 1.91482 -0.00015 -0.00002 0.00029 0.00026 1.91509 A9 1.95222 0.00067 -0.00017 0.00492 0.00475 1.95697 A10 1.87263 -0.00021 0.00011 -0.00595 -0.00584 1.86678 A11 1.91138 -0.00022 -0.00001 -0.00085 -0.00086 1.91053 A12 1.91439 -0.00005 0.00003 0.00161 0.00164 1.91603 A13 2.21616 -0.00003 -0.00003 -0.00006 -0.00009 2.21607 A14 1.99525 0.00055 0.00000 0.00336 0.00336 1.99861 A15 2.07178 -0.00051 0.00003 -0.00330 -0.00327 2.06851 A16 2.11722 -0.00011 -0.00002 -0.00064 -0.00066 2.11656 A17 2.14116 -0.00034 0.00002 -0.00215 -0.00213 2.13903 A18 2.02481 0.00045 0.00000 0.00279 0.00279 2.02760 A19 2.18504 0.00006 -0.00007 0.00049 0.00041 2.18545 A20 2.01484 0.00075 0.00002 0.00464 0.00466 2.01950 A21 2.08317 -0.00080 0.00006 -0.00509 -0.00503 2.07814 A22 2.12879 -0.00019 -0.00002 -0.00110 -0.00112 2.12767 A23 2.12481 -0.00025 0.00001 -0.00160 -0.00159 2.12322 A24 2.02958 0.00044 0.00001 0.00270 0.00271 2.03229 D1 -3.14009 0.00004 -0.00002 0.00334 0.00332 -3.13676 D2 -1.09766 -0.00034 0.00014 -0.00394 -0.00381 -1.10146 D3 1.03085 -0.00006 0.00006 0.00162 0.00167 1.03252 D4 1.14357 0.00030 -0.00019 0.00978 0.00959 1.15316 D5 -3.09719 -0.00008 -0.00004 0.00249 0.00246 -3.09473 D6 -0.96868 0.00020 -0.00012 0.00806 0.00794 -0.96074 D7 -0.99733 0.00017 -0.00011 0.00721 0.00711 -0.99022 D8 1.04510 -0.00021 0.00005 -0.00007 -0.00002 1.04508 D9 -3.10958 0.00007 -0.00003 0.00549 0.00546 -3.10412 D10 -0.00139 -0.00005 -0.00003 0.00049 0.00046 -0.00093 D11 -3.14153 -0.00004 -0.00002 0.00077 0.00075 -3.14078 D12 2.14081 0.00027 -0.00013 0.00573 0.00560 2.14641 D13 -0.99933 0.00028 -0.00013 0.00601 0.00589 -0.99344 D14 -2.14961 -0.00020 0.00007 -0.00227 -0.00220 -2.15181 D15 0.99343 -0.00020 0.00008 -0.00199 -0.00191 0.99153 D16 -2.01043 -0.00015 0.00012 -0.01990 -0.01978 -2.03021 D17 1.11290 -0.00011 0.00015 -0.01709 -0.01694 1.09595 D18 2.16910 -0.00033 0.00016 -0.02187 -0.02172 2.14739 D19 -0.99075 -0.00029 0.00019 -0.01907 -0.01888 -1.00963 D20 0.11832 0.00008 0.00001 -0.01510 -0.01508 0.10324 D21 -3.04153 0.00012 0.00004 -0.01229 -0.01225 -3.05378 D22 -3.14082 0.00000 0.00001 -0.00005 -0.00005 -3.14087 D23 0.00159 -0.00002 -0.00001 -0.00059 -0.00059 0.00099 D24 -0.00074 -0.00001 0.00000 -0.00034 -0.00034 -0.00108 D25 -3.14151 -0.00003 -0.00001 -0.00088 -0.00089 3.14078 D26 3.12494 0.00015 0.00004 0.00523 0.00526 3.13020 D27 -0.01923 0.00007 0.00003 0.00258 0.00260 -0.01663 D28 0.00227 0.00009 0.00001 0.00223 0.00224 0.00450 D29 3.14128 0.00001 0.00000 -0.00042 -0.00042 3.14086 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025743 0.001800 NO RMS Displacement 0.010354 0.001200 NO Predicted change in Energy=-4.909632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543083 0.820743 -0.075924 2 6 0 0.407333 -0.341067 0.267458 3 1 0 -0.223102 1.274399 -1.025711 4 1 0 -0.428067 1.618633 0.674398 5 1 0 0.080581 -0.794265 1.214614 6 1 0 0.333608 -1.119527 -0.501959 7 6 0 -2.005586 0.465003 -0.174718 8 6 0 -2.552041 -0.738827 0.001983 9 1 0 -2.660111 1.303573 -0.419733 10 1 0 -3.624158 -0.891228 -0.092745 11 1 0 -1.962513 -1.618589 0.246829 12 6 0 1.836430 0.114487 0.395999 13 6 0 2.840886 -0.273311 -0.390695 14 1 0 2.035415 0.829794 1.196826 15 1 0 3.853395 0.098896 -0.255418 16 1 0 2.690088 -0.984718 -1.201002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539807 0.000000 3 H 1.100130 2.163207 0.000000 4 H 1.101290 2.168851 1.746676 0.000000 5 H 2.159328 1.099664 3.064416 2.524407 0.000000 6 H 2.171346 1.097013 2.512991 3.075952 1.765345 7 C 1.508385 2.582140 2.134609 2.130827 2.805012 8 C 2.544452 2.997763 3.245487 3.243612 2.899008 9 H 2.198439 3.547715 2.511389 2.505675 3.818823 10 H 3.524791 4.084769 4.138544 4.135566 3.929845 11 H 2.840650 2.692333 3.607532 3.607900 2.406315 12 C 2.526577 1.505447 2.758320 2.732747 2.139851 13 C 3.570334 2.521892 3.490942 3.924274 3.235382 14 H 2.875523 2.210270 3.199726 2.638928 2.541507 15 H 4.458958 3.513163 4.311959 4.637357 4.146427 16 H 3.870257 2.789557 3.690666 4.474086 3.561039 6 7 8 9 10 6 H 0.000000 7 C 2.844231 0.000000 8 C 2.953956 1.333808 0.000000 9 H 3.852340 1.091620 2.088281 0.000000 10 H 3.985409 2.113258 1.087030 2.419392 0.000000 11 H 2.466154 2.126244 1.086956 3.077333 1.845380 12 C 2.141867 3.899957 4.487991 4.722099 5.573899 13 C 2.648567 4.907142 5.427206 5.722620 6.501338 14 H 3.095460 4.282978 4.993293 4.988557 6.054393 15 H 3.732860 5.870963 6.465110 6.626010 7.544575 16 H 2.461673 5.020389 5.384008 5.871225 6.411449 11 12 13 14 15 11 H 0.000000 12 C 4.178249 0.000000 13 C 5.028803 1.333495 0.000000 14 H 4.783357 1.092055 2.094242 0.000000 15 H 6.084965 2.119608 1.087204 2.438909 0.000000 16 H 4.913726 2.118347 1.088778 3.077439 1.849765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544168 0.818993 -0.085978 2 6 0 0.407468 -0.337251 0.272480 3 1 0 -0.223447 1.261904 -1.040574 4 1 0 -0.431464 1.625845 0.655053 5 1 0 0.079979 -0.779745 1.224432 6 1 0 0.336055 -1.124838 -0.487812 7 6 0 -2.005989 0.459904 -0.182730 8 6 0 -2.550908 -0.742583 0.007347 9 1 0 -2.661399 1.294537 -0.438580 10 1 0 -3.622654 -0.897711 -0.087161 11 1 0 -1.960434 -1.618506 0.263419 12 6 0 1.835689 0.121945 0.397751 13 6 0 2.841898 -0.273581 -0.382833 14 1 0 2.032410 0.846943 1.190381 15 1 0 3.853647 0.101724 -0.250459 16 1 0 2.693373 -0.994718 -1.184917 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4448673 1.5232011 1.4316603 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9693466337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3dftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002821 0.000015 -0.000492 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.610772537 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0103 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 -0.000414706 -0.000990093 0.000233554 2 6 0.000347674 0.001042265 -0.000146610 3 1 0.000035592 0.000224020 0.000033422 4 1 0.000098125 0.000175915 -0.000078971 5 1 -0.000018416 -0.000246246 -0.000005203 6 1 -0.000018159 -0.000058614 0.000079317 7 6 0.000344774 0.000209571 -0.000040115 8 6 -0.000235909 -0.000158184 0.000004899 9 1 0.000000676 -0.000220802 0.000026919 10 1 0.000247216 0.000100714 0.000013090 11 1 -0.000089956 0.000204867 -0.000058327 12 6 -0.000395734 -0.000309647 -0.000095535 13 6 0.000282825 -0.000109594 0.000092322 14 1 0.000093657 0.000038438 -0.000234991 15 1 -0.000242937 -0.000080159 0.000061055 16 1 -0.000034721 0.000177548 0.000115173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042265 RMS 0.000272648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399963 RMS 0.000137737 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.30D-05 DEPred=-4.91D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 5.6757D-01 1.5368D-01 Trust test= 1.28D+00 RLast= 5.12D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00523 0.00593 0.01677 0.01695 Eigenvalues --- 0.03159 0.03194 0.03194 0.03207 0.03651 Eigenvalues --- 0.04092 0.04735 0.05331 0.09220 0.09871 Eigenvalues --- 0.12795 0.13170 0.15470 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16059 0.21110 0.21973 Eigenvalues --- 0.22000 0.22145 0.27831 0.31066 0.31267 Eigenvalues --- 0.34819 0.35148 0.35261 0.35542 0.36371 Eigenvalues --- 0.36448 0.36687 0.36806 0.36867 0.37568 Eigenvalues --- 0.62861 0.67509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.96448338D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40345 -0.40345 Iteration 1 RMS(Cart)= 0.01056915 RMS(Int)= 0.00004924 Iteration 2 RMS(Cart)= 0.00007670 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90981 -0.00037 -0.00228 -0.00020 -0.00249 2.90733 R2 2.07894 0.00007 0.00091 -0.00015 0.00076 2.07970 R3 2.08114 0.00008 0.00092 -0.00011 0.00081 2.08195 R4 2.85043 -0.00029 -0.00262 0.00059 -0.00203 2.84840 R5 2.07806 0.00010 0.00088 -0.00001 0.00087 2.07893 R6 2.07305 -0.00001 0.00071 -0.00035 0.00036 2.07342 R7 2.84488 -0.00037 -0.00241 0.00006 -0.00234 2.84254 R8 2.52053 -0.00010 -0.00074 0.00064 -0.00010 2.52043 R9 2.06286 -0.00018 0.00001 -0.00043 -0.00042 2.06245 R10 2.05419 -0.00026 -0.00030 -0.00052 -0.00082 2.05337 R11 2.05405 -0.00023 -0.00012 -0.00051 -0.00064 2.05341 R12 2.51994 -0.00015 -0.00096 0.00071 -0.00025 2.51969 R13 2.06369 -0.00013 0.00027 -0.00044 -0.00017 2.06351 R14 2.05452 -0.00025 -0.00033 -0.00044 -0.00078 2.05374 R15 2.05749 -0.00020 -0.00010 -0.00042 -0.00052 2.05697 A1 1.90090 0.00002 0.00121 -0.00038 0.00083 1.90173 A2 1.90737 -0.00004 0.00041 -0.00027 0.00014 1.90750 A3 2.02096 0.00018 0.00046 0.00162 0.00207 2.02303 A4 1.83285 -0.00010 -0.00287 -0.00140 -0.00427 1.82859 A5 1.89940 -0.00007 0.00018 -0.00030 -0.00013 1.89927 A6 1.89310 -0.00001 0.00026 0.00044 0.00069 1.89380 A7 1.89613 -0.00008 -0.00018 -0.00009 -0.00028 1.89586 A8 1.91509 -0.00004 0.00011 0.00037 0.00047 1.91555 A9 1.95697 0.00040 0.00192 0.00206 0.00397 1.96094 A10 1.86678 -0.00005 -0.00236 -0.00122 -0.00358 1.86320 A11 1.91053 -0.00010 -0.00035 0.00001 -0.00034 1.91019 A12 1.91603 -0.00015 0.00066 -0.00126 -0.00061 1.91542 A13 2.21607 0.00016 -0.00004 0.00107 0.00103 2.21710 A14 1.99861 0.00006 0.00136 -0.00026 0.00110 1.99971 A15 2.06851 -0.00022 -0.00132 -0.00081 -0.00213 2.06638 A16 2.11656 -0.00006 -0.00027 -0.00031 -0.00058 2.11598 A17 2.13903 -0.00001 -0.00086 0.00051 -0.00035 2.13868 A18 2.02760 0.00007 0.00112 -0.00020 0.00093 2.02852 A19 2.18545 0.00015 0.00017 0.00091 0.00107 2.18653 A20 2.01950 0.00008 0.00188 -0.00046 0.00142 2.02091 A21 2.07814 -0.00023 -0.00203 -0.00044 -0.00247 2.07567 A22 2.12767 -0.00007 -0.00045 -0.00025 -0.00070 2.12697 A23 2.12322 -0.00002 -0.00064 0.00031 -0.00033 2.12288 A24 2.03229 0.00009 0.00109 -0.00005 0.00104 2.03333 D1 -3.13676 0.00000 0.00134 -0.00581 -0.00447 -3.14123 D2 -1.10146 -0.00013 -0.00154 -0.00712 -0.00866 -1.11013 D3 1.03252 -0.00008 0.00068 -0.00707 -0.00640 1.02613 D4 1.15316 0.00013 0.00387 -0.00380 0.00007 1.15323 D5 -3.09473 0.00001 0.00099 -0.00511 -0.00412 -3.09885 D6 -0.96074 0.00006 0.00320 -0.00506 -0.00186 -0.96260 D7 -0.99022 0.00005 0.00287 -0.00534 -0.00247 -0.99269 D8 1.04508 -0.00008 -0.00001 -0.00666 -0.00666 1.03842 D9 -3.10412 -0.00003 0.00220 -0.00660 -0.00440 -3.10852 D10 -0.00093 -0.00001 0.00018 0.00071 0.00090 -0.00003 D11 -3.14078 -0.00001 0.00030 0.00066 0.00096 -3.13982 D12 2.14641 0.00009 0.00226 0.00114 0.00339 2.14980 D13 -0.99344 0.00009 0.00238 0.00108 0.00345 -0.98999 D14 -2.15181 -0.00007 -0.00089 -0.00043 -0.00132 -2.15313 D15 0.99153 -0.00007 -0.00077 -0.00049 -0.00126 0.99026 D16 -2.03021 -0.00010 -0.00798 -0.01331 -0.02130 -2.05151 D17 1.09595 -0.00008 -0.00684 -0.01232 -0.01915 1.07680 D18 2.14739 -0.00019 -0.00876 -0.01454 -0.02331 2.12408 D19 -1.00963 -0.00017 -0.00762 -0.01355 -0.02116 -1.03079 D20 0.10324 0.00002 -0.00609 -0.01234 -0.01842 0.08481 D21 -3.05378 0.00004 -0.00494 -0.01134 -0.01628 -3.07006 D22 -3.14087 -0.00001 -0.00002 -0.00027 -0.00029 -3.14117 D23 0.00099 0.00000 -0.00024 -0.00002 -0.00026 0.00073 D24 -0.00108 -0.00001 -0.00014 -0.00021 -0.00035 -0.00143 D25 3.14078 -0.00001 -0.00036 0.00004 -0.00032 3.14047 D26 3.13020 0.00005 0.00212 0.00119 0.00331 3.13351 D27 -0.01663 0.00008 0.00105 0.00299 0.00403 -0.01260 D28 0.00450 0.00003 0.00090 0.00017 0.00107 0.00558 D29 3.14086 0.00005 -0.00017 0.00196 0.00179 -3.14053 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.035524 0.001800 NO RMS Displacement 0.010557 0.001200 NO Predicted change in Energy=-1.111130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546848 0.823155 -0.071342 2 6 0 0.408645 -0.335060 0.264108 3 1 0 -0.229279 1.285960 -1.017983 4 1 0 -0.433153 1.618713 0.682278 5 1 0 0.086099 -0.793715 1.210613 6 1 0 0.333291 -1.112864 -0.506087 7 6 0 -2.007361 0.464191 -0.171491 8 6 0 -2.551692 -0.741458 -0.001152 9 1 0 -2.665057 1.301318 -0.411923 10 1 0 -3.623232 -0.894488 -0.096410 11 1 0 -1.960458 -1.621050 0.238644 12 6 0 1.837027 0.119615 0.389145 13 6 0 2.843826 -0.282076 -0.387292 14 1 0 2.036891 0.846108 1.179492 15 1 0 3.856232 0.089163 -0.251882 16 1 0 2.694144 -1.003516 -1.188515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538492 0.000000 3 H 1.100531 2.162964 0.000000 4 H 1.101718 2.168115 1.744470 0.000000 5 H 2.158310 1.100124 3.064499 2.523602 0.000000 6 H 2.170672 1.097204 2.516521 3.075900 1.763525 7 C 1.507310 2.581789 2.133876 2.130721 2.806263 8 C 2.544080 2.999853 3.246225 3.244333 2.903282 9 H 2.198054 3.547167 2.510091 2.505875 3.819770 10 H 3.523502 4.086437 4.137942 4.135111 3.934158 11 H 2.840515 2.695750 3.609266 3.609091 2.411971 12 C 2.527820 1.504207 2.758621 2.736227 2.138862 13 C 3.580228 2.521356 3.507205 3.936441 3.228024 14 H 2.870683 2.210039 3.187146 2.635386 2.548642 15 H 4.467488 3.511704 4.325579 4.648763 4.139114 16 H 3.884435 2.789346 3.717148 4.489537 3.549892 6 7 8 9 10 6 H 0.000000 7 C 2.842131 0.000000 8 C 2.952293 1.333756 0.000000 9 H 3.850614 1.091399 2.086748 0.000000 10 H 3.983666 2.112507 1.086595 2.416446 0.000000 11 H 2.464581 2.125710 1.086619 3.075700 1.845256 12 C 2.140482 3.900302 4.489391 4.723016 5.574818 13 C 2.647094 4.912993 5.428790 5.731975 6.502500 14 H 3.095320 4.281003 4.996938 4.984790 6.057607 15 H 3.731032 5.876123 6.466397 6.634918 7.545470 16 H 2.459937 5.029180 5.384915 5.885268 6.412006 11 12 13 14 15 11 H 0.000000 12 C 4.180126 0.000000 13 C 5.026509 1.333362 0.000000 14 H 4.790706 1.091965 2.092548 0.000000 15 H 6.082707 2.118733 1.086793 2.435528 0.000000 16 H 4.907489 2.117802 1.088503 3.075801 1.849778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548581 0.820008 -0.089399 2 6 0 0.409075 -0.328386 0.272599 3 1 0 -0.230624 1.262856 -1.045409 4 1 0 -0.437897 1.632036 0.646903 5 1 0 0.086131 -0.767100 1.228376 6 1 0 0.336716 -1.122935 -0.480603 7 6 0 -2.008101 0.455516 -0.183897 8 6 0 -2.549898 -0.747420 0.011818 9 1 0 -2.667364 1.285664 -0.443469 10 1 0 -3.620931 -0.905006 -0.081691 11 1 0 -1.956997 -1.620194 0.271577 12 6 0 1.836204 0.132260 0.389849 13 6 0 2.845131 -0.283856 -0.376158 14 1 0 2.033161 0.876241 1.164502 15 1 0 3.856463 0.092621 -0.247343 16 1 0 2.698361 -1.022905 -1.161718 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4553376 1.5222993 1.4291794 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9709370704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3dftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004985 -0.000049 -0.000404 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=19626819. 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) = -234.610785324 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0103 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 0.000182292 0.000334057 -0.000019407 2 6 -0.000251171 -0.000223910 0.000038413 3 1 -0.000047068 -0.000074884 0.000009675 4 1 -0.000043355 -0.000102432 -0.000001853 5 1 0.000044217 -0.000018263 -0.000026211 6 1 0.000023008 0.000065234 -0.000015795 7 6 -0.000151120 0.000018151 -0.000019528 8 6 0.000067760 -0.000056999 0.000025728 9 1 0.000071315 0.000026372 0.000002134 10 1 -0.000015197 -0.000008842 -0.000008602 11 1 -0.000014790 -0.000033386 0.000012081 12 6 0.000142402 0.000183101 0.000071935 13 6 0.000020563 -0.000150425 -0.000040257 14 1 -0.000070633 0.000037368 -0.000041520 15 1 0.000018321 -0.000017490 0.000021817 16 1 0.000023457 0.000022349 -0.000008611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334057 RMS 0.000093753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000151884 RMS 0.000044432 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.28D-05 DEPred=-1.11D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 5.6757D-01 1.5860D-01 Trust test= 1.15D+00 RLast= 5.29D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00358 0.00593 0.01675 0.01685 Eigenvalues --- 0.03138 0.03194 0.03195 0.03208 0.03631 Eigenvalues --- 0.04061 0.05292 0.05414 0.09242 0.09904 Eigenvalues --- 0.12834 0.13194 0.15920 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16478 0.21394 0.21979 Eigenvalues --- 0.22000 0.22734 0.28048 0.31229 0.32196 Eigenvalues --- 0.35007 0.35144 0.35266 0.35548 0.36370 Eigenvalues --- 0.36441 0.36686 0.36805 0.36863 0.37563 Eigenvalues --- 0.62863 0.68869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.22208348D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12463 -0.11081 -0.01382 Iteration 1 RMS(Cart)= 0.00545910 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90733 0.00004 -0.00039 -0.00003 -0.00042 2.90691 R2 2.07970 -0.00005 0.00013 -0.00009 0.00004 2.07974 R3 2.08195 -0.00008 0.00013 -0.00016 -0.00003 2.08192 R4 2.84840 0.00005 -0.00034 -0.00002 -0.00036 2.84804 R5 2.07893 -0.00003 0.00014 -0.00001 0.00013 2.07906 R6 2.07342 -0.00004 0.00007 -0.00004 0.00003 2.07344 R7 2.84254 0.00015 -0.00037 0.00035 -0.00003 2.84251 R8 2.52043 0.00008 -0.00004 0.00010 0.00006 2.52050 R9 2.06245 -0.00002 -0.00005 -0.00005 -0.00010 2.06234 R10 2.05337 0.00002 -0.00011 0.00005 -0.00007 2.05330 R11 2.05341 0.00002 -0.00008 0.00008 0.00000 2.05341 R12 2.51969 0.00011 -0.00006 0.00013 0.00007 2.51975 R13 2.06351 -0.00002 -0.00001 -0.00002 -0.00003 2.06349 R14 2.05374 0.00001 -0.00011 0.00004 -0.00007 2.05367 R15 2.05697 -0.00001 -0.00007 -0.00002 -0.00009 2.05689 A1 1.90173 0.00004 0.00014 0.00036 0.00051 1.90223 A2 1.90750 0.00003 0.00003 0.00006 0.00009 1.90759 A3 2.02303 -0.00012 0.00027 -0.00082 -0.00055 2.02248 A4 1.82859 0.00003 -0.00063 0.00078 0.00015 1.82873 A5 1.89927 0.00002 -0.00001 0.00000 -0.00001 1.89926 A6 1.89380 0.00002 0.00010 -0.00022 -0.00012 1.89367 A7 1.89586 0.00002 -0.00004 0.00011 0.00007 1.89593 A8 1.91555 0.00002 0.00006 0.00019 0.00025 1.91580 A9 1.96094 -0.00002 0.00056 -0.00003 0.00053 1.96147 A10 1.86320 0.00001 -0.00053 0.00008 -0.00045 1.86276 A11 1.91019 -0.00001 -0.00005 -0.00030 -0.00035 1.90984 A12 1.91542 -0.00001 -0.00005 -0.00006 -0.00011 1.91531 A13 2.21710 -0.00006 0.00013 -0.00031 -0.00018 2.21692 A14 1.99971 -0.00004 0.00018 -0.00024 -0.00006 1.99965 A15 2.06638 0.00010 -0.00031 0.00055 0.00024 2.06662 A16 2.11598 -0.00001 -0.00008 -0.00008 -0.00017 2.11582 A17 2.13868 0.00004 -0.00007 0.00018 0.00011 2.13879 A18 2.02852 -0.00003 0.00015 -0.00009 0.00006 2.02858 A19 2.18653 -0.00003 0.00014 -0.00013 0.00001 2.18654 A20 2.02091 -0.00004 0.00024 -0.00018 0.00007 2.02098 A21 2.07567 0.00007 -0.00038 0.00032 -0.00006 2.07561 A22 2.12697 -0.00002 -0.00010 -0.00015 -0.00026 2.12671 A23 2.12288 0.00004 -0.00006 0.00020 0.00013 2.12302 A24 2.03333 -0.00002 0.00017 -0.00004 0.00012 2.03345 D1 -3.14123 0.00002 -0.00051 0.00256 0.00205 -3.13919 D2 -1.11013 0.00005 -0.00113 0.00282 0.00169 -1.10844 D3 1.02613 0.00004 -0.00077 0.00287 0.00209 1.02822 D4 1.15323 -0.00005 0.00014 0.00141 0.00155 1.15478 D5 -3.09885 -0.00002 -0.00048 0.00168 0.00120 -3.09765 D6 -0.96260 -0.00003 -0.00012 0.00172 0.00160 -0.96100 D7 -0.99269 -0.00001 -0.00021 0.00226 0.00205 -0.99065 D8 1.03842 0.00002 -0.00083 0.00252 0.00169 1.04011 D9 -3.10852 0.00001 -0.00047 0.00257 0.00209 -3.10642 D10 -0.00003 0.00000 0.00012 0.00078 0.00090 0.00087 D11 -3.13982 0.00000 0.00013 0.00061 0.00074 -3.13908 D12 2.14980 -0.00002 0.00050 0.00067 0.00117 2.15097 D13 -0.98999 -0.00002 0.00051 0.00050 0.00101 -0.98898 D14 -2.15313 0.00004 -0.00020 0.00147 0.00128 -2.15185 D15 0.99026 0.00003 -0.00018 0.00130 0.00112 0.99138 D16 -2.05151 -0.00006 -0.00293 -0.00882 -0.01175 -2.06326 D17 1.07680 -0.00004 -0.00262 -0.00748 -0.01011 1.06669 D18 2.12408 -0.00006 -0.00320 -0.00874 -0.01195 2.11214 D19 -1.03079 -0.00004 -0.00290 -0.00741 -0.01030 -1.04110 D20 0.08481 -0.00005 -0.00250 -0.00863 -0.01114 0.07368 D21 -3.07006 -0.00003 -0.00220 -0.00730 -0.00950 -3.07956 D22 -3.14117 0.00000 -0.00004 0.00009 0.00006 -3.14111 D23 0.00073 0.00000 -0.00004 0.00010 0.00006 0.00079 D24 -0.00143 0.00001 -0.00005 0.00027 0.00022 -0.00121 D25 3.14047 0.00001 -0.00005 0.00027 0.00022 3.14069 D26 3.13351 0.00003 0.00049 0.00156 0.00204 3.13555 D27 -0.01260 0.00003 0.00054 0.00136 0.00190 -0.01070 D28 0.00558 0.00001 0.00016 0.00019 0.00035 0.00593 D29 -3.14053 0.00001 0.00022 -0.00001 0.00021 -3.14032 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.015519 0.001800 NO RMS Displacement 0.005459 0.001200 NO Predicted change in Energy=-1.692025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548333 0.824967 -0.071229 2 6 0 0.408422 -0.333275 0.259490 3 1 0 -0.233236 1.290748 -1.017260 4 1 0 -0.434221 1.618520 0.684416 5 1 0 0.086716 -0.795961 1.204397 6 1 0 0.333628 -1.108560 -0.513316 7 6 0 -2.008417 0.464521 -0.169414 8 6 0 -2.550856 -0.742150 -0.000008 9 1 0 -2.667427 1.301295 -0.407212 10 1 0 -3.622339 -0.896290 -0.093703 11 1 0 -1.958130 -1.621380 0.237416 12 6 0 1.836533 0.121778 0.386050 13 6 0 2.845831 -0.285895 -0.384058 14 1 0 2.034362 0.852706 1.172793 15 1 0 3.858141 0.084703 -0.246501 16 1 0 2.698403 -1.011729 -1.181660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538272 0.000000 3 H 1.100551 2.163161 0.000000 4 H 1.101702 2.167975 1.744572 0.000000 5 H 2.158221 1.100192 3.064716 2.524179 0.000000 6 H 2.170674 1.097219 2.516342 3.075894 1.763298 7 C 1.507119 2.580997 2.133721 2.130454 2.804595 8 C 2.543821 2.998640 3.246358 3.243662 2.900047 9 H 2.197801 3.546428 2.509493 2.505891 3.818516 10 H 3.523172 4.085188 4.137887 4.134469 3.930931 11 H 2.840318 2.694489 3.609704 3.608194 2.407855 12 C 2.528075 1.504191 2.760383 2.735979 2.138644 13 C 3.585000 2.521381 3.516731 3.940454 3.224294 14 H 2.866823 2.210058 3.182799 2.630378 2.551946 15 H 4.471658 3.511594 4.334510 4.652266 4.135737 16 H 3.892018 2.789485 3.731344 4.495974 3.544112 6 7 8 9 10 6 H 0.000000 7 C 2.842187 0.000000 8 C 2.952624 1.333789 0.000000 9 H 3.850323 1.091344 2.086881 0.000000 10 H 3.983818 2.112411 1.086561 2.416510 0.000000 11 H 2.465510 2.125799 1.086618 3.075821 1.845261 12 C 2.140401 3.899955 4.488273 4.722941 5.573680 13 C 2.646630 4.916596 5.429539 5.737222 6.503392 14 H 3.095484 4.277414 4.994322 4.980408 6.054854 15 H 3.730585 5.879346 6.466814 6.639952 7.546077 16 H 2.459313 5.035684 5.387364 5.894232 6.414729 11 12 13 14 15 11 H 0.000000 12 C 4.178536 0.000000 13 C 5.024718 1.333397 0.000000 14 H 4.789157 1.091950 2.092530 0.000000 15 H 6.080618 2.118583 1.086755 2.435240 0.000000 16 H 4.905992 2.117870 1.088457 3.075795 1.849778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550484 0.821114 -0.091275 2 6 0 0.409035 -0.325992 0.268935 3 1 0 -0.235066 1.264846 -1.047740 4 1 0 -0.440007 1.633008 0.645183 5 1 0 0.087001 -0.766678 1.224191 6 1 0 0.337852 -1.119923 -0.485052 7 6 0 -2.009343 0.454114 -0.183205 8 6 0 -2.548583 -0.749704 0.014365 9 1 0 -2.670351 1.282965 -0.442256 10 1 0 -3.619448 -0.909207 -0.077400 11 1 0 -1.953735 -1.621202 0.273953 12 6 0 1.835596 0.136177 0.386895 13 6 0 2.847430 -0.287001 -0.371432 14 1 0 2.029917 0.886461 1.156095 15 1 0 3.858418 0.089782 -0.241145 16 1 0 2.703514 -1.032306 -1.151526 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4650263 1.5222105 1.4281044 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9700291216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3dftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001363 0.000043 -0.000252 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610787621 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0103 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 0.000199685 0.000323629 -0.000014775 2 6 -0.000164505 -0.000253442 0.000048697 3 1 -0.000025111 -0.000081932 0.000024533 4 1 -0.000024998 -0.000085917 0.000002849 5 1 0.000042771 0.000036348 -0.000016215 6 1 0.000020194 0.000065538 -0.000008286 7 6 -0.000217488 -0.000033808 -0.000029688 8 6 0.000054938 -0.000001424 0.000008466 9 1 0.000024077 0.000030078 -0.000012281 10 1 -0.000039519 -0.000022733 0.000001431 11 1 -0.000021683 -0.000026145 -0.000002965 12 6 0.000183329 0.000108747 0.000033478 13 6 -0.000023074 -0.000084385 0.000000868 14 1 -0.000071235 0.000024546 -0.000011282 15 1 0.000045387 -0.000000895 -0.000004435 16 1 0.000017233 0.000001797 -0.000020394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323629 RMS 0.000089296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209532 RMS 0.000044177 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.30D-06 DEPred=-1.69D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.6757D-01 8.2101D-02 Trust test= 1.36D+00 RLast= 2.74D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00206 0.00273 0.00595 0.01676 0.01695 Eigenvalues --- 0.03137 0.03194 0.03200 0.03223 0.03648 Eigenvalues --- 0.04060 0.05223 0.05384 0.09256 0.09928 Eigenvalues --- 0.12843 0.13188 0.15984 0.15994 0.16000 Eigenvalues --- 0.16000 0.16034 0.16155 0.21626 0.21993 Eigenvalues --- 0.22031 0.22973 0.28280 0.31285 0.33605 Eigenvalues --- 0.34779 0.35179 0.35251 0.35540 0.36375 Eigenvalues --- 0.36449 0.36681 0.36806 0.36951 0.38507 Eigenvalues --- 0.62861 0.68470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.91151109D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63609 -0.48606 -0.29992 0.14989 Iteration 1 RMS(Cart)= 0.00473657 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90691 0.00010 0.00021 0.00002 0.00023 2.90714 R2 2.07974 -0.00006 -0.00020 -0.00001 -0.00021 2.07953 R3 2.08192 -0.00006 -0.00024 0.00002 -0.00022 2.08170 R4 2.84804 0.00021 0.00044 0.00026 0.00070 2.84874 R5 2.07906 -0.00004 -0.00011 0.00003 -0.00009 2.07898 R6 2.07344 -0.00004 -0.00019 0.00007 -0.00012 2.07332 R7 2.84251 0.00016 0.00052 0.00004 0.00056 2.84307 R8 2.52050 0.00005 0.00030 -0.00026 0.00004 2.52054 R9 2.06234 0.00001 -0.00013 0.00012 -0.00001 2.06233 R10 2.05330 0.00004 -0.00005 0.00016 0.00011 2.05341 R11 2.05341 0.00001 -0.00005 0.00006 0.00001 2.05342 R12 2.51975 0.00007 0.00036 -0.00030 0.00006 2.51982 R13 2.06349 -0.00001 -0.00014 0.00012 -0.00003 2.06346 R14 2.05367 0.00004 -0.00004 0.00014 0.00010 2.05377 R15 2.05689 0.00001 -0.00010 0.00009 -0.00001 2.05688 A1 1.90223 -0.00002 0.00000 0.00000 -0.00001 1.90222 A2 1.90759 -0.00002 -0.00008 -0.00008 -0.00015 1.90744 A3 2.02248 0.00002 -0.00021 0.00002 -0.00018 2.02230 A4 1.82873 0.00004 0.00052 0.00033 0.00084 1.82958 A5 1.89926 -0.00001 -0.00009 -0.00019 -0.00028 1.89898 A6 1.89367 -0.00001 -0.00007 -0.00005 -0.00011 1.89356 A7 1.89593 0.00001 0.00007 0.00006 0.00013 1.89606 A8 1.91580 0.00001 0.00019 -0.00005 0.00014 1.91595 A9 1.96147 -0.00003 0.00022 -0.00029 -0.00006 1.96141 A10 1.86276 0.00002 0.00005 0.00035 0.00041 1.86316 A11 1.90984 -0.00001 -0.00015 -0.00025 -0.00040 1.90944 A12 1.91531 0.00000 -0.00041 0.00021 -0.00019 1.91512 A13 2.21692 0.00001 0.00005 -0.00008 -0.00003 2.21689 A14 1.99965 -0.00004 -0.00038 0.00011 -0.00026 1.99938 A15 2.06662 0.00003 0.00032 -0.00003 0.00029 2.06691 A16 2.11582 0.00001 -0.00009 0.00008 -0.00001 2.11580 A17 2.13879 0.00003 0.00033 -0.00009 0.00024 2.13903 A18 2.02858 -0.00004 -0.00024 0.00001 -0.00023 2.02836 A19 2.18654 -0.00001 0.00011 -0.00019 -0.00008 2.18645 A20 2.02098 -0.00006 -0.00044 0.00004 -0.00041 2.02057 A21 2.07561 0.00007 0.00035 0.00015 0.00050 2.07611 A22 2.12671 0.00001 -0.00010 0.00008 -0.00002 2.12669 A23 2.12302 0.00002 0.00027 -0.00012 0.00015 2.12316 A24 2.03345 -0.00003 -0.00017 0.00004 -0.00013 2.03332 D1 -3.13919 -0.00001 0.00013 -0.00222 -0.00209 -3.14128 D2 -1.10844 0.00003 0.00034 -0.00180 -0.00145 -1.10989 D3 1.02822 0.00001 0.00012 -0.00176 -0.00164 1.02658 D4 1.15478 -0.00004 -0.00044 -0.00257 -0.00301 1.15177 D5 -3.09765 0.00000 -0.00023 -0.00214 -0.00237 -3.10002 D6 -0.96100 -0.00002 -0.00045 -0.00210 -0.00255 -0.96355 D7 -0.99065 -0.00003 -0.00014 -0.00246 -0.00260 -0.99325 D8 1.04011 0.00001 0.00008 -0.00204 -0.00196 1.03814 D9 -3.10642 -0.00001 -0.00015 -0.00200 -0.00215 -3.10857 D10 0.00087 0.00000 0.00064 -0.00037 0.00027 0.00114 D11 -3.13908 0.00000 0.00050 -0.00019 0.00032 -3.13876 D12 2.15097 -0.00002 0.00041 -0.00051 -0.00010 2.15088 D13 -0.98898 -0.00002 0.00028 -0.00033 -0.00005 -0.98903 D14 -2.15185 0.00002 0.00094 -0.00025 0.00069 -2.15116 D15 0.99138 0.00002 0.00081 -0.00007 0.00074 0.99212 D16 -2.06326 -0.00002 -0.00770 -0.00197 -0.00967 -2.07293 D17 1.06669 -0.00002 -0.00676 -0.00209 -0.00885 1.05785 D18 2.11214 -0.00001 -0.00784 -0.00168 -0.00952 2.10262 D19 -1.04110 -0.00001 -0.00690 -0.00179 -0.00870 -1.04979 D20 0.07368 -0.00003 -0.00759 -0.00208 -0.00967 0.06401 D21 -3.07956 -0.00003 -0.00665 -0.00219 -0.00884 -3.08840 D22 -3.14111 0.00000 0.00000 -0.00009 -0.00009 -3.14120 D23 0.00079 0.00000 0.00009 -0.00031 -0.00022 0.00057 D24 -0.00121 0.00000 0.00014 -0.00028 -0.00014 -0.00135 D25 3.14069 -0.00001 0.00023 -0.00050 -0.00027 3.14042 D26 3.13555 0.00000 0.00101 -0.00001 0.00100 3.13655 D27 -0.01070 0.00002 0.00142 0.00006 0.00148 -0.00922 D28 0.00593 0.00000 0.00005 0.00011 0.00016 0.00609 D29 -3.14032 0.00001 0.00046 0.00017 0.00064 -3.13968 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.016878 0.001800 NO RMS Displacement 0.004734 0.001200 NO Predicted change in Energy=-7.907825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549473 0.826629 -0.069089 2 6 0 0.408575 -0.331630 0.258372 3 1 0 -0.235290 1.294941 -1.014045 4 1 0 -0.436285 1.617862 0.688956 5 1 0 0.089156 -0.795605 1.203372 6 1 0 0.333133 -1.105821 -0.515373 7 6 0 -2.009496 0.464612 -0.168077 8 6 0 -2.550472 -0.743146 -0.001597 9 1 0 -2.669277 1.301355 -0.403815 10 1 0 -3.621844 -0.898327 -0.095515 11 1 0 -1.956857 -1.622430 0.233420 12 6 0 1.836904 0.124225 0.383122 13 6 0 2.846999 -0.289688 -0.382658 14 1 0 2.033647 0.860604 1.165020 15 1 0 3.859459 0.081077 -0.246227 16 1 0 2.700196 -1.020660 -1.175664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538392 0.000000 3 H 1.100441 2.163178 0.000000 4 H 1.101587 2.167881 1.744961 0.000000 5 H 2.158389 1.100147 3.064732 2.523001 0.000000 6 H 2.170835 1.097153 2.517029 3.075851 1.763475 7 C 1.507489 2.581264 2.133756 2.130607 2.805950 8 C 2.544159 2.998814 3.246370 3.243611 2.902126 9 H 2.197948 3.546590 2.509325 2.506108 3.819586 10 H 3.523583 4.085420 4.137979 4.134536 3.933088 11 H 2.840798 2.694820 3.609850 3.608206 2.410522 12 C 2.528371 1.504490 2.759826 2.737129 2.138579 13 C 3.588942 2.521625 3.522812 3.945511 3.221356 14 H 2.862985 2.210043 3.175696 2.626907 2.554514 15 H 4.475031 3.511916 4.339352 4.657219 4.133412 16 H 3.898376 2.789759 3.742353 4.502901 3.539491 6 7 8 9 10 6 H 0.000000 7 C 2.841616 0.000000 8 C 2.951385 1.333810 0.000000 9 H 3.849857 1.091339 2.087073 0.000000 10 H 3.982609 2.112471 1.086619 2.416823 0.000000 11 H 2.464067 2.125963 1.086625 3.076057 1.845185 12 C 2.140475 3.900574 4.488809 4.723407 5.574283 13 C 2.646357 4.919406 5.429873 5.741181 6.503754 14 H 3.095528 4.275624 4.994712 4.977248 6.055358 15 H 3.730435 5.881993 6.467333 6.643666 7.546644 16 H 2.458908 5.040086 5.387482 5.900741 6.414817 11 12 13 14 15 11 H 0.000000 12 C 4.179215 0.000000 13 C 5.023224 1.333429 0.000000 14 H 4.791394 1.091937 2.092849 0.000000 15 H 6.079599 2.118648 1.086810 2.435748 0.000000 16 H 4.902631 2.117982 1.088453 3.076076 1.849748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551943 0.822108 -0.092565 2 6 0 0.409325 -0.323193 0.269235 3 1 0 -0.237607 1.264493 -1.049883 4 1 0 -0.442724 1.634886 0.642933 5 1 0 0.089739 -0.761258 1.226464 6 1 0 0.337823 -1.119254 -0.482376 7 6 0 -2.010586 0.452551 -0.183734 8 6 0 -2.547879 -0.751804 0.016001 9 1 0 -2.672694 1.280064 -0.444225 10 1 0 -3.618563 -0.913166 -0.075303 11 1 0 -1.951793 -1.622084 0.276864 12 6 0 1.835918 0.140788 0.383441 13 6 0 2.848745 -0.291287 -0.368574 14 1 0 2.028829 0.899690 1.144480 15 1 0 3.859732 0.086580 -0.240987 16 1 0 2.705776 -1.044931 -1.140786 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4603918 1.5218886 1.4269955 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9440234738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3dftopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002067 -0.000011 -0.000173 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.610788744 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0103 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 0.000033487 0.000047802 -0.000007605 2 6 -0.000020294 -0.000052281 0.000017882 3 1 -0.000000095 -0.000013524 -0.000001231 4 1 -0.000005082 -0.000011605 -0.000002261 5 1 -0.000007378 0.000006449 -0.000002095 6 1 0.000008241 0.000014497 -0.000000064 7 6 -0.000028643 -0.000014259 -0.000004397 8 6 0.000006850 0.000020535 -0.000006896 9 1 0.000000586 0.000012594 -0.000001744 10 1 -0.000007241 -0.000007391 -0.000001104 11 1 -0.000002327 -0.000004034 0.000006933 12 6 0.000032287 0.000011101 -0.000014395 13 6 -0.000008261 0.000005559 0.000015099 14 1 -0.000014595 0.000000814 0.000007198 15 1 0.000011944 -0.000006551 -0.000005400 16 1 0.000000523 -0.000009705 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052281 RMS 0.000015700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029623 RMS 0.000008325 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.12D-06 DEPred=-7.91D-07 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.6757D-01 7.1205D-02 Trust test= 1.42D+00 RLast= 2.37D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00259 0.00596 0.01678 0.01694 Eigenvalues --- 0.03146 0.03195 0.03202 0.03224 0.03651 Eigenvalues --- 0.04059 0.04735 0.05352 0.09267 0.09890 Eigenvalues --- 0.12848 0.13198 0.15243 0.15997 0.16000 Eigenvalues --- 0.16002 0.16049 0.16125 0.21334 0.21994 Eigenvalues --- 0.22016 0.23162 0.27781 0.30306 0.31785 Eigenvalues --- 0.34810 0.35155 0.35249 0.35529 0.36372 Eigenvalues --- 0.36465 0.36685 0.36806 0.36921 0.38126 Eigenvalues --- 0.62862 0.67734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.22882585D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96839 0.11475 -0.10316 0.00552 0.01449 Iteration 1 RMS(Cart)= 0.00046918 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90714 0.00002 0.00009 0.00000 0.00009 2.90723 R2 2.07953 -0.00001 -0.00004 0.00000 -0.00004 2.07950 R3 2.08170 -0.00001 -0.00004 0.00000 -0.00004 2.08165 R4 2.84874 0.00003 0.00008 0.00006 0.00014 2.84888 R5 2.07898 0.00000 -0.00004 0.00001 -0.00002 2.07895 R6 2.07332 -0.00001 -0.00003 -0.00001 -0.00004 2.07328 R7 2.84307 0.00002 0.00011 0.00000 0.00011 2.84318 R8 2.52054 0.00000 0.00003 -0.00004 -0.00001 2.52053 R9 2.06233 0.00001 0.00000 0.00002 0.00002 2.06235 R10 2.05341 0.00001 0.00002 0.00001 0.00002 2.05344 R11 2.05342 0.00001 0.00002 0.00000 0.00001 2.05344 R12 2.51982 0.00000 0.00004 -0.00005 0.00000 2.51981 R13 2.06346 0.00000 -0.00001 0.00001 0.00000 2.06346 R14 2.05377 0.00001 0.00002 0.00001 0.00003 2.05380 R15 2.05688 0.00001 0.00001 0.00001 0.00002 2.05689 A1 1.90222 -0.00001 -0.00002 -0.00003 -0.00005 1.90217 A2 1.90744 0.00000 -0.00001 -0.00002 -0.00003 1.90741 A3 2.02230 0.00001 -0.00010 0.00011 0.00001 2.02231 A4 1.82958 0.00001 0.00017 -0.00002 0.00016 1.82973 A5 1.89898 0.00000 0.00000 0.00000 0.00000 1.89899 A6 1.89356 -0.00001 -0.00003 -0.00004 -0.00007 1.89349 A7 1.89606 0.00000 0.00001 0.00000 0.00001 1.89607 A8 1.91595 0.00001 0.00000 -0.00002 -0.00001 1.91593 A9 1.96141 -0.00002 -0.00010 -0.00005 -0.00016 1.96126 A10 1.86316 0.00000 0.00011 0.00004 0.00015 1.86331 A11 1.90944 0.00001 0.00000 0.00008 0.00009 1.90952 A12 1.91512 0.00000 -0.00001 -0.00004 -0.00005 1.91507 A13 2.21689 0.00000 -0.00003 0.00001 -0.00002 2.21687 A14 1.99938 0.00000 -0.00007 0.00003 -0.00004 1.99934 A15 2.06691 0.00001 0.00010 -0.00004 0.00006 2.06697 A16 2.11580 0.00001 0.00001 0.00006 0.00007 2.11587 A17 2.13903 0.00000 0.00004 -0.00004 0.00000 2.13903 A18 2.02836 -0.00001 -0.00005 -0.00002 -0.00007 2.02828 A19 2.18645 0.00000 -0.00002 0.00001 -0.00001 2.18644 A20 2.02057 -0.00002 -0.00008 -0.00004 -0.00012 2.02045 A21 2.07611 0.00002 0.00010 0.00003 0.00013 2.07624 A22 2.12669 0.00002 0.00001 0.00009 0.00010 2.12679 A23 2.12316 -0.00001 0.00004 -0.00007 -0.00004 2.12313 A24 2.03332 -0.00001 -0.00005 -0.00002 -0.00007 2.03326 D1 -3.14128 0.00000 0.00028 0.00032 0.00060 -3.14068 D2 -1.10989 0.00001 0.00041 0.00036 0.00077 -1.10912 D3 1.02658 0.00000 0.00033 0.00025 0.00058 1.02717 D4 1.15177 0.00000 0.00008 0.00037 0.00045 1.15223 D5 -3.10002 0.00000 0.00022 0.00041 0.00063 -3.09940 D6 -0.96355 0.00000 0.00014 0.00030 0.00044 -0.96311 D7 -0.99325 0.00000 0.00020 0.00036 0.00056 -0.99268 D8 1.03814 0.00001 0.00034 0.00040 0.00074 1.03888 D9 -3.10857 0.00000 0.00025 0.00030 0.00055 -3.10802 D10 0.00114 0.00000 0.00004 0.00018 0.00022 0.00136 D11 -3.13876 0.00000 0.00002 0.00006 0.00008 -3.13868 D12 2.15088 0.00000 -0.00005 0.00020 0.00015 2.15103 D13 -0.98903 0.00000 -0.00007 0.00009 0.00002 -0.98901 D14 -2.15116 0.00000 0.00014 0.00016 0.00030 -2.15086 D15 0.99212 0.00000 0.00012 0.00004 0.00017 0.99229 D16 -2.07293 0.00000 0.00004 -0.00010 -0.00006 -2.07299 D17 1.05785 0.00000 0.00007 -0.00014 -0.00007 1.05777 D18 2.10262 0.00000 0.00009 -0.00012 -0.00003 2.10258 D19 -1.04979 0.00000 0.00012 -0.00016 -0.00004 -1.04984 D20 0.06401 -0.00001 -0.00003 -0.00019 -0.00023 0.06378 D21 -3.08840 -0.00001 -0.00001 -0.00023 -0.00024 -3.08864 D22 -3.14120 0.00000 0.00001 -0.00008 -0.00007 -3.14127 D23 0.00057 0.00000 0.00003 0.00003 0.00006 0.00063 D24 -0.00135 0.00000 0.00003 0.00004 0.00007 -0.00128 D25 3.14042 0.00001 0.00005 0.00015 0.00020 3.14061 D26 3.13655 0.00000 0.00000 -0.00006 -0.00006 3.13649 D27 -0.00922 0.00000 -0.00001 -0.00005 -0.00006 -0.00928 D28 0.00609 0.00000 -0.00003 -0.00002 -0.00005 0.00604 D29 -3.13968 0.00000 -0.00003 -0.00001 -0.00004 -3.13972 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001326 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-2.280567D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5384 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1016 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5075 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1001 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5045 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3338 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0913 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0866 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0866 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3334 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9894 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2882 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.8694 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.8271 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.8038 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.4931 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.6361 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.7757 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.3806 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.7512 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.4026 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7284 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.0184 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.5563 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.4253 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.2265 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.5572 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2162 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2746 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.7704 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9522 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8504 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6483 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.5008 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9822 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -63.5921 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.8189 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 65.9916 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -177.6183 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -55.2073 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -56.9088 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 59.4812 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -178.1078 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 0.0654 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -179.8379 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 123.2361 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -56.6672 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -123.2523 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 56.8444 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -118.7702 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 60.6101 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 120.471 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -60.1488 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 3.6675 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -176.9522 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.9774 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.0326 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0774 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9326 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.7111 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.5284 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3489 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549473 0.826629 -0.069089 2 6 0 0.408575 -0.331630 0.258372 3 1 0 -0.235290 1.294941 -1.014045 4 1 0 -0.436285 1.617862 0.688956 5 1 0 0.089156 -0.795605 1.203372 6 1 0 0.333133 -1.105821 -0.515373 7 6 0 -2.009496 0.464612 -0.168077 8 6 0 -2.550472 -0.743146 -0.001597 9 1 0 -2.669277 1.301355 -0.403815 10 1 0 -3.621844 -0.898327 -0.095515 11 1 0 -1.956857 -1.622430 0.233420 12 6 0 1.836904 0.124225 0.383122 13 6 0 2.846999 -0.289688 -0.382658 14 1 0 2.033647 0.860604 1.165020 15 1 0 3.859459 0.081077 -0.246227 16 1 0 2.700196 -1.020660 -1.175664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538392 0.000000 3 H 1.100441 2.163178 0.000000 4 H 1.101587 2.167881 1.744961 0.000000 5 H 2.158389 1.100147 3.064732 2.523001 0.000000 6 H 2.170835 1.097153 2.517029 3.075851 1.763475 7 C 1.507489 2.581264 2.133756 2.130607 2.805950 8 C 2.544159 2.998814 3.246370 3.243611 2.902126 9 H 2.197948 3.546590 2.509325 2.506108 3.819586 10 H 3.523583 4.085420 4.137979 4.134536 3.933088 11 H 2.840798 2.694820 3.609850 3.608206 2.410522 12 C 2.528371 1.504490 2.759826 2.737129 2.138579 13 C 3.588942 2.521625 3.522812 3.945511 3.221356 14 H 2.862985 2.210043 3.175696 2.626907 2.554514 15 H 4.475031 3.511916 4.339352 4.657219 4.133412 16 H 3.898376 2.789759 3.742353 4.502901 3.539491 6 7 8 9 10 6 H 0.000000 7 C 2.841616 0.000000 8 C 2.951385 1.333810 0.000000 9 H 3.849857 1.091339 2.087073 0.000000 10 H 3.982609 2.112471 1.086619 2.416823 0.000000 11 H 2.464067 2.125963 1.086625 3.076057 1.845185 12 C 2.140475 3.900574 4.488809 4.723407 5.574283 13 C 2.646357 4.919406 5.429873 5.741181 6.503754 14 H 3.095528 4.275624 4.994712 4.977248 6.055358 15 H 3.730435 5.881993 6.467333 6.643666 7.546644 16 H 2.458908 5.040086 5.387482 5.900741 6.414817 11 12 13 14 15 11 H 0.000000 12 C 4.179215 0.000000 13 C 5.023224 1.333429 0.000000 14 H 4.791394 1.091937 2.092849 0.000000 15 H 6.079599 2.118648 1.086810 2.435748 0.000000 16 H 4.902631 2.117982 1.088453 3.076076 1.849748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551943 0.822108 -0.092565 2 6 0 0.409325 -0.323193 0.269235 3 1 0 -0.237607 1.264493 -1.049883 4 1 0 -0.442724 1.634886 0.642933 5 1 0 0.089739 -0.761258 1.226464 6 1 0 0.337823 -1.119254 -0.482376 7 6 0 -2.010586 0.452551 -0.183734 8 6 0 -2.547879 -0.751804 0.016001 9 1 0 -2.672694 1.280064 -0.444225 10 1 0 -3.618563 -0.913166 -0.075303 11 1 0 -1.951793 -1.622084 0.276864 12 6 0 1.835918 0.140788 0.383441 13 6 0 2.848745 -0.291287 -0.368574 14 1 0 2.028829 0.899690 1.144480 15 1 0 3.859732 0.086580 -0.240987 16 1 0 2.705776 -1.044931 -1.140786 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4603918 1.5218886 1.4269955 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18894 -10.18761 -10.18687 -10.18577 -10.17558 Alpha occ. eigenvalues -- -10.17417 -0.80963 -0.76643 -0.70678 -0.64008 Alpha occ. eigenvalues -- -0.55567 -0.53730 -0.47484 -0.46011 -0.43096 Alpha occ. eigenvalues -- -0.42405 -0.39770 -0.36042 -0.35649 -0.34086 Alpha occ. eigenvalues -- -0.33025 -0.25304 -0.25009 Alpha virt. eigenvalues -- 0.02432 0.02757 0.10510 0.11998 0.12694 Alpha virt. eigenvalues -- 0.13812 0.15050 0.16868 0.18443 0.18976 Alpha virt. eigenvalues -- 0.19801 0.21405 0.23210 0.30417 0.30908 Alpha virt. eigenvalues -- 0.37352 0.37845 0.49764 0.50614 0.52958 Alpha virt. eigenvalues -- 0.55193 0.56642 0.57381 0.62330 0.63598 Alpha virt. eigenvalues -- 0.65239 0.67179 0.67788 0.68376 0.70000 Alpha virt. eigenvalues -- 0.71567 0.75676 0.83136 0.85391 0.86154 Alpha virt. eigenvalues -- 0.86973 0.89042 0.89853 0.90928 0.93204 Alpha virt. eigenvalues -- 0.94109 0.95628 0.98070 1.04093 1.08288 Alpha virt. eigenvalues -- 1.11852 1.15892 1.21044 1.24723 1.35065 Alpha virt. eigenvalues -- 1.42963 1.47691 1.50916 1.61031 1.64278 Alpha virt. eigenvalues -- 1.70458 1.72807 1.78578 1.87389 1.90037 Alpha virt. eigenvalues -- 1.91149 1.92688 1.97658 2.01992 2.04683 Alpha virt. eigenvalues -- 2.09603 2.13764 2.16663 2.24109 2.30976 Alpha virt. eigenvalues -- 2.32302 2.35546 2.46105 2.47552 2.47770 Alpha virt. eigenvalues -- 2.55621 2.59634 2.77424 2.79482 2.91568 Alpha virt. eigenvalues -- 2.93612 4.10145 4.12634 4.19995 4.27528 Alpha virt. eigenvalues -- 4.38850 4.54442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054045 0.366160 0.361519 0.363950 -0.043050 -0.035392 2 C 0.366160 5.022464 -0.037574 -0.040237 0.366953 0.369638 3 H 0.361519 -0.037574 0.595143 -0.040589 0.006236 -0.005907 4 H 0.363950 -0.040237 -0.040589 0.605362 -0.005607 0.005713 5 H -0.043050 0.366953 0.006236 -0.005607 0.599838 -0.038809 6 H -0.035392 0.369638 -0.005907 0.005713 -0.038809 0.590937 7 C 0.379143 -0.036965 -0.033443 -0.034578 -0.002288 -0.002008 8 C -0.044873 -0.008147 0.000578 0.000691 0.002175 0.002001 9 H -0.050836 0.003964 -0.001259 -0.001289 -0.000006 -0.000004 10 H 0.005584 -0.000034 -0.000143 -0.000150 -0.000025 -0.000022 11 H -0.014758 0.006261 0.000175 0.000187 0.001725 0.001550 12 C -0.041132 0.393335 0.000422 -0.002399 -0.034238 -0.038659 13 C -0.001565 -0.033174 0.001554 0.000166 0.000864 -0.006324 14 H -0.002153 -0.056454 -0.000139 0.004306 -0.002112 0.005295 15 H -0.000099 0.004905 -0.000048 0.000005 -0.000210 0.000057 16 H 0.000216 -0.012390 0.000084 0.000020 0.000165 0.006917 7 8 9 10 11 12 1 C 0.379143 -0.044873 -0.050836 0.005584 -0.014758 -0.041132 2 C -0.036965 -0.008147 0.003964 -0.000034 0.006261 0.393335 3 H -0.033443 0.000578 -0.001259 -0.000143 0.000175 0.000422 4 H -0.034578 0.000691 -0.001289 -0.000150 0.000187 -0.002399 5 H -0.002288 0.002175 -0.000006 -0.000025 0.001725 -0.034238 6 H -0.002008 0.002001 -0.000004 -0.000022 0.001550 -0.038659 7 C 4.782414 0.694002 0.365566 -0.024080 -0.034265 0.003765 8 C 0.694002 5.006488 -0.048085 0.364651 0.368608 0.000475 9 H 0.365566 -0.048085 0.610859 -0.008910 0.006046 -0.000113 10 H -0.024080 0.364651 -0.008910 0.571006 -0.044284 -0.000006 11 H -0.034265 0.368608 0.006046 -0.044284 0.570206 -0.000010 12 C 0.003765 0.000475 -0.000113 -0.000006 -0.000010 4.770763 13 C -0.000019 -0.000001 0.000000 0.000000 -0.000001 0.685197 14 H -0.000006 -0.000001 0.000001 0.000000 0.000005 0.366411 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024613 16 H -0.000009 -0.000001 0.000000 0.000000 0.000001 -0.035095 13 14 15 16 1 C -0.001565 -0.002153 -0.000099 0.000216 2 C -0.033174 -0.056454 0.004905 -0.012390 3 H 0.001554 -0.000139 -0.000048 0.000084 4 H 0.000166 0.004306 0.000005 0.000020 5 H 0.000864 -0.002112 -0.000210 0.000165 6 H -0.006324 0.005295 0.000057 0.006917 7 C -0.000019 -0.000006 0.000002 -0.000009 8 C -0.000001 -0.000001 0.000000 -0.000001 9 H 0.000000 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000005 0.000000 0.000001 12 C 0.685197 0.366411 -0.024613 -0.035095 13 C 5.007667 -0.047499 0.365293 0.368726 14 H -0.047499 0.611034 -0.008213 0.006130 15 H 0.365293 -0.008213 0.568809 -0.043704 16 H 0.368726 0.006130 -0.043704 0.574178 Mulliken charges: 1 1 C -0.296758 2 C -0.308706 3 H 0.153389 4 H 0.144448 5 H 0.148387 6 H 0.145019 7 C -0.057231 8 C -0.338561 9 H 0.124064 10 H 0.136412 11 H 0.138553 12 C -0.044105 13 C -0.340883 14 H 0.123394 15 H 0.137817 16 H 0.134762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001078 2 C -0.015300 7 C 0.066834 8 C -0.063596 12 C 0.079289 13 C -0.068304 Electronic spatial extent (au): = 861.1472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0448 Y= 0.3140 Z= 0.0657 Tot= 0.3239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9712 YY= -37.2036 ZZ= -39.1426 XY= 0.0801 XZ= 0.0987 YZ= 0.6909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1346 YY= 0.9022 ZZ= -1.0368 XY= 0.0801 XZ= 0.0987 YZ= 0.6909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6130 YYY= 0.3421 ZZZ= 0.6255 XYY= -3.2214 XXY= 2.1808 XXZ= -2.7114 XZZ= 2.9364 YZZ= 0.6507 YYZ= 0.0024 XYZ= 4.2677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.5895 YYYY= -147.9956 ZZZZ= -80.2464 XXXY= 10.3461 XXXZ= 1.0830 YYYX= -0.4258 YYYZ= 1.1370 ZZZX= -0.1831 ZZZY= 0.9574 XXYY= -183.5651 XXZZ= -184.3769 YYZZ= -36.7080 XXYZ= 4.9320 YYXZ= -0.8764 ZZXY= -1.9868 N-N= 2.139440234738D+02 E-N=-9.698559088829D+02 KE= 2.322210908014D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP65|FOpt|RB3LYP|6-31G(d)|C6H10|ALN09|06-D ec-2013|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity||react_ anti2||0,1|C,-0.549472758,0.8266287271,-0.0690886403|C,0.4085745641,-0 .3316299722,0.2583724093|H,-0.2352898798,1.2949409711,-1.0140450126|H, -0.4362845223,1.6178621558,0.6889561498|H,0.0891558093,-0.7956046422,1 .2033716561|H,0.3331326493,-1.1058208795,-0.5153734704|C,-2.0094959956 ,0.4646120332,-0.1680767936|C,-2.5504719729,-0.7431458451,-0.001596993 7|H,-2.6692766639,1.301354507,-0.403814996|H,-3.6218441207,-0.89832669 44,-0.0955145518|H,-1.9568566189,-1.6224304701,0.2334196182|C,1.836904 0513,0.1242245709,0.3831218533|C,2.8469986328,-0.2896884257,-0.3826577 839|H,2.0336468978,0.8606038074,1.1650195251|H,3.8594590042,0.08107712 21,-0.2462265881|H,2.7001961633,-1.0206598154,-1.1756644713||Version=E M64W-G09RevD.01|State=1-A|HF=-234.6107887|RMSD=7.992e-009|RMSF=1.570e- 005|Dipole=-0.0171645,0.1228159,0.029368|Quadrupole=0.100704,0.6401105 ,-0.7408146,0.0602147,0.075354,0.553367|PG=C01 [X(C6H10)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 13:58:43 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3dftopt.chk" ----------- react_anti2 ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.549472758,0.8266287271,-0.0690886403 C,0,0.4085745641,-0.3316299722,0.2583724093 H,0,-0.2352898798,1.2949409711,-1.0140450126 H,0,-0.4362845223,1.6178621558,0.6889561498 H,0,0.0891558093,-0.7956046422,1.2033716561 H,0,0.3331326493,-1.1058208795,-0.5153734704 C,0,-2.0094959956,0.4646120332,-0.1680767936 C,0,-2.5504719729,-0.7431458451,-0.0015969937 H,0,-2.6692766639,1.301354507,-0.403814996 H,0,-3.6218441207,-0.8983266944,-0.0955145518 H,0,-1.9568566189,-1.6224304701,0.2334196182 C,0,1.8369040513,0.1242245709,0.3831218533 C,0,2.8469986328,-0.2896884257,-0.3826577839 H,0,2.0336468978,0.8606038074,1.1650195251 H,0,3.8594590042,0.0810771221,-0.2462265881 H,0,2.7001961633,-1.0206598154,-1.1756644713 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5384 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1004 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1016 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5075 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1001 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0972 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.5045 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3338 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3334 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9894 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2882 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 115.8694 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 104.8271 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 108.8038 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 108.4931 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 108.6361 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.7757 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 112.3806 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 106.7512 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 109.4026 calculate D2E/DX2 analytically ! ! A12 A(6,2,12) 109.7284 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 127.0184 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 114.5563 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.4253 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 121.2265 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 122.5572 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 116.2162 calculate D2E/DX2 analytically ! ! A19 A(2,12,13) 125.2746 calculate D2E/DX2 analytically ! ! A20 A(2,12,14) 115.7704 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.9522 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.8504 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.6483 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.5008 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9822 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -63.5921 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 58.8189 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 65.9916 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -177.6183 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,12) -55.2073 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) -56.9088 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) 59.4812 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,12) -178.1078 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 0.0654 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -179.8379 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 123.2361 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -56.6672 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -123.2523 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,9) 56.8444 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) -118.7702 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) 60.6101 calculate D2E/DX2 analytically ! ! D18 D(5,2,12,13) 120.471 calculate D2E/DX2 analytically ! ! D19 D(5,2,12,14) -60.1488 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) 3.6675 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,14) -176.9522 calculate D2E/DX2 analytically ! ! D22 D(1,7,8,10) -179.9774 calculate D2E/DX2 analytically ! ! D23 D(1,7,8,11) 0.0326 calculate D2E/DX2 analytically ! ! D24 D(9,7,8,10) -0.0774 calculate D2E/DX2 analytically ! ! D25 D(9,7,8,11) 179.9326 calculate D2E/DX2 analytically ! ! D26 D(2,12,13,15) 179.7111 calculate D2E/DX2 analytically ! ! D27 D(2,12,13,16) -0.5284 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) 0.3489 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) -179.8906 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549473 0.826629 -0.069089 2 6 0 0.408575 -0.331630 0.258372 3 1 0 -0.235290 1.294941 -1.014045 4 1 0 -0.436285 1.617862 0.688956 5 1 0 0.089156 -0.795605 1.203372 6 1 0 0.333133 -1.105821 -0.515373 7 6 0 -2.009496 0.464612 -0.168077 8 6 0 -2.550472 -0.743146 -0.001597 9 1 0 -2.669277 1.301355 -0.403815 10 1 0 -3.621844 -0.898327 -0.095515 11 1 0 -1.956857 -1.622430 0.233420 12 6 0 1.836904 0.124225 0.383122 13 6 0 2.846999 -0.289688 -0.382658 14 1 0 2.033647 0.860604 1.165020 15 1 0 3.859459 0.081077 -0.246227 16 1 0 2.700196 -1.020660 -1.175664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538392 0.000000 3 H 1.100441 2.163178 0.000000 4 H 1.101587 2.167881 1.744961 0.000000 5 H 2.158389 1.100147 3.064732 2.523001 0.000000 6 H 2.170835 1.097153 2.517029 3.075851 1.763475 7 C 1.507489 2.581264 2.133756 2.130607 2.805950 8 C 2.544159 2.998814 3.246370 3.243611 2.902126 9 H 2.197948 3.546590 2.509325 2.506108 3.819586 10 H 3.523583 4.085420 4.137979 4.134536 3.933088 11 H 2.840798 2.694820 3.609850 3.608206 2.410522 12 C 2.528371 1.504490 2.759826 2.737129 2.138579 13 C 3.588942 2.521625 3.522812 3.945511 3.221356 14 H 2.862985 2.210043 3.175696 2.626907 2.554514 15 H 4.475031 3.511916 4.339352 4.657219 4.133412 16 H 3.898376 2.789759 3.742353 4.502901 3.539491 6 7 8 9 10 6 H 0.000000 7 C 2.841616 0.000000 8 C 2.951385 1.333810 0.000000 9 H 3.849857 1.091339 2.087073 0.000000 10 H 3.982609 2.112471 1.086619 2.416823 0.000000 11 H 2.464067 2.125963 1.086625 3.076057 1.845185 12 C 2.140475 3.900574 4.488809 4.723407 5.574283 13 C 2.646357 4.919406 5.429873 5.741181 6.503754 14 H 3.095528 4.275624 4.994712 4.977248 6.055358 15 H 3.730435 5.881993 6.467333 6.643666 7.546644 16 H 2.458908 5.040086 5.387482 5.900741 6.414817 11 12 13 14 15 11 H 0.000000 12 C 4.179215 0.000000 13 C 5.023224 1.333429 0.000000 14 H 4.791394 1.091937 2.092849 0.000000 15 H 6.079599 2.118648 1.086810 2.435748 0.000000 16 H 4.902631 2.117982 1.088453 3.076076 1.849748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551943 0.822108 -0.092565 2 6 0 0.409325 -0.323193 0.269235 3 1 0 -0.237607 1.264493 -1.049883 4 1 0 -0.442724 1.634886 0.642933 5 1 0 0.089739 -0.761258 1.226464 6 1 0 0.337823 -1.119254 -0.482376 7 6 0 -2.010586 0.452551 -0.183734 8 6 0 -2.547879 -0.751804 0.016001 9 1 0 -2.672694 1.280064 -0.444225 10 1 0 -3.618563 -0.913166 -0.075303 11 1 0 -1.951793 -1.622084 0.276864 12 6 0 1.835918 0.140788 0.383441 13 6 0 2.848745 -0.291287 -0.368574 14 1 0 2.028829 0.899690 1.144480 15 1 0 3.859732 0.086580 -0.240987 16 1 0 2.705776 -1.044931 -1.140786 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4603918 1.5218886 1.4269955 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9440234738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Physical Part 1\react_anti2_3dftopt.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=19626819. 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) = -234.610788744 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.80D+01 3.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.79D+00 5.13D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.82D-02 3.16D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.03D-05 9.54D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.51D-08 2.72D-05. 14 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.56D-15 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 257 with 51 vectors. Isotropic polarizability for W= 0.000000 61.97 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18894 -10.18761 -10.18687 -10.18577 -10.17558 Alpha occ. eigenvalues -- -10.17417 -0.80963 -0.76643 -0.70678 -0.64008 Alpha occ. eigenvalues -- -0.55567 -0.53730 -0.47484 -0.46011 -0.43096 Alpha occ. eigenvalues -- -0.42405 -0.39770 -0.36042 -0.35649 -0.34086 Alpha occ. eigenvalues -- -0.33025 -0.25304 -0.25009 Alpha virt. eigenvalues -- 0.02432 0.02757 0.10510 0.11998 0.12694 Alpha virt. eigenvalues -- 0.13812 0.15050 0.16868 0.18443 0.18976 Alpha virt. eigenvalues -- 0.19801 0.21405 0.23210 0.30417 0.30908 Alpha virt. eigenvalues -- 0.37352 0.37845 0.49764 0.50614 0.52958 Alpha virt. eigenvalues -- 0.55193 0.56642 0.57381 0.62330 0.63598 Alpha virt. eigenvalues -- 0.65239 0.67179 0.67788 0.68376 0.70000 Alpha virt. eigenvalues -- 0.71567 0.75676 0.83136 0.85391 0.86154 Alpha virt. eigenvalues -- 0.86973 0.89042 0.89853 0.90928 0.93204 Alpha virt. eigenvalues -- 0.94109 0.95628 0.98070 1.04093 1.08288 Alpha virt. eigenvalues -- 1.11852 1.15892 1.21044 1.24723 1.35065 Alpha virt. eigenvalues -- 1.42963 1.47691 1.50916 1.61031 1.64278 Alpha virt. eigenvalues -- 1.70458 1.72807 1.78578 1.87389 1.90037 Alpha virt. eigenvalues -- 1.91149 1.92688 1.97658 2.01992 2.04683 Alpha virt. eigenvalues -- 2.09603 2.13764 2.16663 2.24109 2.30976 Alpha virt. eigenvalues -- 2.32302 2.35546 2.46105 2.47552 2.47770 Alpha virt. eigenvalues -- 2.55621 2.59634 2.77424 2.79482 2.91568 Alpha virt. eigenvalues -- 2.93612 4.10145 4.12634 4.19995 4.27528 Alpha virt. eigenvalues -- 4.38850 4.54442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054045 0.366160 0.361519 0.363950 -0.043050 -0.035392 2 C 0.366160 5.022464 -0.037574 -0.040237 0.366953 0.369638 3 H 0.361519 -0.037574 0.595143 -0.040589 0.006236 -0.005907 4 H 0.363950 -0.040237 -0.040589 0.605362 -0.005607 0.005713 5 H -0.043050 0.366953 0.006236 -0.005607 0.599838 -0.038809 6 H -0.035392 0.369638 -0.005907 0.005713 -0.038809 0.590937 7 C 0.379143 -0.036965 -0.033443 -0.034578 -0.002288 -0.002008 8 C -0.044873 -0.008147 0.000578 0.000691 0.002175 0.002001 9 H -0.050836 0.003964 -0.001259 -0.001289 -0.000006 -0.000004 10 H 0.005584 -0.000034 -0.000143 -0.000150 -0.000025 -0.000022 11 H -0.014758 0.006261 0.000175 0.000187 0.001725 0.001550 12 C -0.041132 0.393335 0.000422 -0.002399 -0.034238 -0.038659 13 C -0.001565 -0.033174 0.001554 0.000166 0.000864 -0.006324 14 H -0.002153 -0.056454 -0.000139 0.004306 -0.002112 0.005295 15 H -0.000099 0.004905 -0.000048 0.000005 -0.000210 0.000057 16 H 0.000216 -0.012390 0.000084 0.000020 0.000165 0.006917 7 8 9 10 11 12 1 C 0.379143 -0.044873 -0.050836 0.005584 -0.014758 -0.041132 2 C -0.036965 -0.008147 0.003964 -0.000034 0.006261 0.393335 3 H -0.033443 0.000578 -0.001259 -0.000143 0.000175 0.000422 4 H -0.034578 0.000691 -0.001289 -0.000150 0.000187 -0.002399 5 H -0.002288 0.002175 -0.000006 -0.000025 0.001725 -0.034238 6 H -0.002008 0.002001 -0.000004 -0.000022 0.001550 -0.038659 7 C 4.782412 0.694002 0.365566 -0.024080 -0.034265 0.003765 8 C 0.694002 5.006490 -0.048085 0.364651 0.368608 0.000475 9 H 0.365566 -0.048085 0.610859 -0.008910 0.006046 -0.000113 10 H -0.024080 0.364651 -0.008910 0.571006 -0.044284 -0.000006 11 H -0.034265 0.368608 0.006046 -0.044284 0.570206 -0.000010 12 C 0.003765 0.000475 -0.000113 -0.000006 -0.000010 4.770763 13 C -0.000019 -0.000001 0.000000 0.000000 -0.000001 0.685197 14 H -0.000006 -0.000001 0.000001 0.000000 0.000005 0.366411 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024613 16 H -0.000009 -0.000001 0.000000 0.000000 0.000001 -0.035095 13 14 15 16 1 C -0.001565 -0.002153 -0.000099 0.000216 2 C -0.033174 -0.056454 0.004905 -0.012390 3 H 0.001554 -0.000139 -0.000048 0.000084 4 H 0.000166 0.004306 0.000005 0.000020 5 H 0.000864 -0.002112 -0.000210 0.000165 6 H -0.006324 0.005295 0.000057 0.006917 7 C -0.000019 -0.000006 0.000002 -0.000009 8 C -0.000001 -0.000001 0.000000 -0.000001 9 H 0.000000 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000005 0.000000 0.000001 12 C 0.685197 0.366411 -0.024613 -0.035095 13 C 5.007667 -0.047499 0.365293 0.368726 14 H -0.047499 0.611033 -0.008213 0.006130 15 H 0.365293 -0.008213 0.568809 -0.043704 16 H 0.368726 0.006130 -0.043704 0.574178 Mulliken charges: 1 1 C -0.296758 2 C -0.308706 3 H 0.153388 4 H 0.144448 5 H 0.148387 6 H 0.145019 7 C -0.057229 8 C -0.338563 9 H 0.124064 10 H 0.136412 11 H 0.138553 12 C -0.044105 13 C -0.340883 14 H 0.123394 15 H 0.137817 16 H 0.134762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001078 2 C -0.015300 7 C 0.066835 8 C -0.063598 12 C 0.079289 13 C -0.068304 APT charges: 1 1 C 0.107641 2 C 0.070490 3 H -0.041335 4 H -0.046131 5 H -0.038920 6 H -0.033987 7 C 0.093110 8 C -0.123717 9 H -0.032906 10 H 0.014656 11 H 0.028468 12 C 0.092024 13 C -0.106652 14 H -0.015036 15 H 0.014172 16 H 0.018122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020175 2 C -0.002417 7 C 0.060204 8 C -0.080593 12 C 0.076988 13 C -0.074359 Electronic spatial extent (au): = 861.1472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0448 Y= 0.3140 Z= 0.0657 Tot= 0.3239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9712 YY= -37.2036 ZZ= -39.1426 XY= 0.0801 XZ= 0.0987 YZ= 0.6909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1346 YY= 0.9022 ZZ= -1.0368 XY= 0.0801 XZ= 0.0987 YZ= 0.6909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6129 YYY= 0.3422 ZZZ= 0.6255 XYY= -3.2214 XXY= 2.1809 XXZ= -2.7114 XZZ= 2.9364 YZZ= 0.6507 YYZ= 0.0024 XYZ= 4.2677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.5897 YYYY= -147.9956 ZZZZ= -80.2464 XXXY= 10.3460 XXXZ= 1.0830 YYYX= -0.4258 YYYZ= 1.1370 ZZZX= -0.1831 ZZZY= 0.9574 XXYY= -183.5651 XXZZ= -184.3769 YYZZ= -36.7080 XXYZ= 4.9320 YYXZ= -0.8764 ZZXY= -1.9868 N-N= 2.139440234738D+02 E-N=-9.698559069759D+02 KE= 2.322210905842D+02 Exact polarizability: 82.965 3.878 59.027 -5.664 2.932 43.912 Approx polarizability: 100.476 6.494 91.286 -12.176 4.795 66.125 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 --- -17.5087 -7.9052 -0.0005 -0.0002 0.0005 13.1828 Low frequencies --- 83.2609 96.4590 163.1572 Diagonal vibrational polarizability: 1.3884353 1.6057708 3.4572967 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 -- 83.2288 96.4572 163.1548 Red. masses -- 2.4778 2.6127 1.6159 Frc consts -- 0.0101 0.0143 0.0253 IR Inten -- 0.0540 0.0812 0.1716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.11 0.05 -0.03 0.04 -0.03 0.06 0.12 2 6 0.00 0.11 0.10 0.00 -0.02 0.24 -0.01 0.03 -0.06 3 1 -0.04 0.12 0.13 0.17 -0.13 0.03 0.04 0.31 0.26 4 1 -0.11 0.06 0.13 -0.02 0.04 -0.03 -0.18 -0.11 0.33 5 1 0.09 0.19 0.17 0.00 0.16 0.31 0.02 -0.11 -0.11 6 1 -0.07 0.05 0.18 -0.06 -0.13 0.36 -0.03 0.14 -0.17 7 6 -0.02 -0.01 0.05 0.06 -0.01 -0.11 0.01 -0.04 -0.14 8 6 0.07 -0.09 -0.15 0.01 0.02 -0.06 0.03 -0.01 0.09 9 1 -0.07 -0.02 0.16 0.11 -0.03 -0.29 0.02 -0.14 -0.51 10 1 0.09 -0.15 -0.20 0.02 0.02 -0.19 0.06 -0.09 -0.11 11 1 0.13 -0.08 -0.27 -0.04 0.04 0.12 0.01 0.10 0.46 12 6 0.02 0.10 -0.09 0.02 -0.05 0.09 0.00 -0.01 -0.02 13 6 -0.04 -0.18 -0.01 -0.13 0.08 -0.18 0.00 -0.04 0.00 14 1 0.10 0.30 -0.32 0.15 -0.14 0.15 0.02 -0.04 0.01 15 1 -0.01 -0.20 -0.17 -0.11 0.08 -0.34 0.02 -0.10 0.04 16 1 -0.12 -0.39 0.21 -0.28 0.19 -0.26 -0.02 -0.01 -0.02 4 5 6 A A A Frequencies -- 194.6977 316.0693 425.4873 Red. masses -- 2.3571 2.5482 2.1066 Frc consts -- 0.0526 0.1500 0.2247 IR Inten -- 0.1262 0.4179 1.1528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.10 0.07 -0.03 0.03 -0.07 0.06 0.02 2 6 -0.07 0.10 -0.05 -0.10 -0.16 0.00 -0.09 0.00 0.08 3 1 -0.06 0.04 -0.16 0.17 -0.01 0.07 -0.05 -0.02 -0.01 4 1 0.01 0.18 -0.17 0.16 -0.10 0.09 -0.05 0.09 -0.03 5 1 -0.19 0.09 -0.10 -0.09 -0.14 0.00 0.01 0.26 0.24 6 1 -0.07 0.12 -0.08 -0.11 -0.14 -0.02 -0.33 -0.15 0.27 7 6 0.01 0.01 0.03 0.08 0.08 -0.01 -0.08 0.04 -0.01 8 6 0.20 -0.08 0.04 0.19 0.04 0.02 0.03 0.00 -0.01 9 1 -0.13 -0.06 0.13 0.06 0.06 -0.01 -0.11 0.00 -0.07 10 1 0.22 -0.23 0.15 0.21 -0.08 0.04 0.06 -0.15 -0.06 11 1 0.36 0.00 -0.07 0.29 0.11 0.02 0.12 0.08 0.06 12 6 -0.03 -0.09 0.10 -0.18 0.01 -0.07 0.00 -0.15 -0.12 13 6 -0.09 -0.05 -0.01 -0.09 0.05 0.03 0.18 0.03 -0.01 14 1 0.07 -0.33 0.32 -0.34 0.28 -0.30 0.00 -0.19 -0.06 15 1 -0.03 -0.25 0.10 -0.19 0.35 -0.08 0.07 0.23 0.28 16 1 -0.22 0.19 -0.21 0.09 -0.21 0.25 0.53 0.10 -0.13 7 8 9 A A A Frequencies -- 555.3091 562.5399 645.2906 Red. masses -- 2.4219 1.2308 1.5187 Frc consts -- 0.4400 0.2295 0.3726 IR Inten -- 1.2629 8.6645 8.2768 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.12 0.00 0.01 0.02 -0.03 0.01 -0.08 0.02 2 6 -0.07 0.08 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 3 1 -0.01 0.07 -0.07 0.17 0.31 0.17 0.05 -0.04 0.05 4 1 0.09 0.17 -0.05 -0.23 -0.18 0.23 0.04 -0.11 0.06 5 1 -0.15 0.18 0.00 -0.06 0.12 0.05 0.22 0.15 0.14 6 1 -0.25 0.07 0.00 -0.03 -0.05 0.09 -0.05 -0.15 0.16 7 6 0.20 -0.14 0.09 0.03 -0.04 -0.12 0.05 0.00 0.00 8 6 -0.06 -0.06 0.00 -0.01 0.00 0.04 0.02 0.02 0.00 9 1 0.18 -0.19 -0.03 -0.03 0.05 0.34 0.08 0.04 0.02 10 1 -0.11 0.37 -0.26 -0.09 0.17 0.58 0.01 0.05 0.02 11 1 -0.48 -0.31 0.11 -0.01 -0.12 -0.38 0.01 0.00 -0.02 12 6 -0.09 -0.05 -0.05 0.00 -0.02 0.00 -0.07 0.12 -0.12 13 6 -0.02 0.01 0.01 0.01 0.00 0.00 -0.03 -0.01 0.03 14 1 -0.12 -0.02 -0.07 0.00 0.01 -0.03 -0.02 -0.23 0.21 15 1 -0.08 0.14 0.11 -0.01 0.06 -0.01 0.08 -0.47 0.50 16 1 0.14 -0.01 0.01 0.05 -0.02 0.01 -0.10 0.33 -0.28 10 11 12 A A A Frequencies -- 794.7984 925.4823 933.5467 Red. masses -- 1.2516 2.7811 1.3480 Frc consts -- 0.4658 1.4035 0.6922 IR Inten -- 0.5526 8.1293 31.6793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.08 0.23 0.19 0.01 0.02 0.01 -0.01 2 6 0.03 -0.02 -0.08 0.10 -0.08 0.02 0.01 0.00 0.01 3 1 -0.12 0.43 0.08 0.40 0.03 0.00 0.06 0.02 0.01 4 1 0.07 -0.33 0.27 0.40 0.17 0.00 0.01 -0.01 0.01 5 1 -0.07 0.46 0.11 0.17 -0.03 0.06 -0.01 -0.03 -0.01 6 1 0.02 -0.37 0.30 0.01 -0.06 0.01 0.06 0.03 -0.01 7 6 -0.02 0.02 0.07 -0.15 0.01 -0.02 -0.01 -0.01 -0.05 8 6 -0.01 0.00 0.00 -0.13 -0.10 -0.02 -0.03 0.03 0.16 9 1 -0.01 -0.01 -0.07 -0.26 -0.07 -0.01 -0.02 0.01 0.03 10 1 0.02 -0.08 -0.24 -0.11 -0.42 0.25 0.07 -0.20 -0.67 11 1 0.00 0.04 0.13 0.09 0.07 0.10 0.09 -0.13 -0.64 12 6 0.01 -0.01 0.04 -0.04 0.00 -0.03 -0.01 0.00 0.00 13 6 -0.01 0.01 0.01 -0.05 0.03 0.00 -0.02 0.00 -0.01 14 1 -0.08 0.03 0.02 -0.13 -0.03 0.01 0.03 0.00 -0.02 15 1 0.01 0.01 -0.13 -0.01 -0.17 0.22 -0.02 -0.02 0.11 16 1 -0.12 -0.01 0.06 -0.02 -0.05 0.07 0.07 -0.04 0.01 13 14 15 A A A Frequencies -- 938.5733 944.4429 1006.9708 Red. masses -- 1.4055 1.7149 1.4956 Frc consts -- 0.7295 0.9013 0.8935 IR Inten -- 30.1894 5.8379 0.2513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 -0.09 -0.01 0.04 -0.06 0.10 2 6 -0.06 -0.04 0.00 0.10 0.13 -0.01 -0.01 0.09 -0.09 3 1 -0.02 0.00 0.00 -0.07 0.03 0.02 -0.10 -0.24 -0.03 4 1 -0.02 0.01 0.00 -0.07 -0.11 0.04 0.06 0.11 -0.10 5 1 -0.08 -0.03 0.00 0.07 0.08 -0.03 0.14 0.28 0.05 6 1 -0.09 -0.04 0.00 0.24 0.12 0.00 -0.36 0.00 0.03 7 6 0.01 0.00 0.00 0.01 0.00 0.02 0.03 -0.03 -0.04 8 6 0.03 0.00 0.00 -0.02 0.01 -0.03 -0.06 0.01 0.00 9 1 -0.04 -0.04 0.00 0.17 0.11 -0.02 0.27 0.17 0.00 10 1 0.01 0.12 -0.01 0.00 -0.15 0.10 -0.02 -0.31 0.14 11 1 -0.07 -0.06 0.02 0.13 0.16 0.11 0.24 0.17 -0.15 12 6 0.04 -0.01 0.04 -0.05 -0.08 0.02 -0.01 -0.05 0.00 13 6 0.02 0.13 -0.10 -0.12 0.02 -0.06 0.03 0.04 0.02 14 1 -0.04 0.03 0.02 0.17 -0.02 -0.10 -0.27 -0.10 0.13 15 1 0.24 -0.61 0.29 -0.24 0.14 0.53 0.09 -0.03 -0.29 16 1 -0.03 -0.44 0.46 0.46 -0.27 0.12 -0.24 -0.11 0.21 16 17 18 A A A Frequencies -- 1015.8036 1039.5477 1042.7438 Red. masses -- 1.7996 1.1160 1.1274 Frc consts -- 1.0941 0.7105 0.7223 IR Inten -- 1.7898 14.9371 6.4346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 0.05 -0.02 0.01 0.03 -0.01 0.00 0.01 2 6 0.18 -0.06 -0.04 0.03 0.00 -0.02 0.03 0.00 -0.01 3 1 -0.25 -0.08 -0.08 -0.13 -0.04 -0.03 0.01 -0.05 -0.01 4 1 -0.08 0.24 -0.14 0.04 0.06 -0.03 -0.09 0.07 -0.05 5 1 0.49 0.09 0.13 0.03 0.04 0.00 0.08 0.02 0.01 6 1 0.06 -0.19 0.12 0.01 -0.06 0.05 -0.03 -0.03 0.02 7 6 0.00 0.00 -0.04 0.00 0.01 0.03 0.01 -0.02 -0.07 8 6 0.07 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 9 1 -0.17 -0.12 0.00 0.05 -0.09 -0.42 -0.07 0.15 0.66 10 1 0.02 0.36 0.00 -0.02 0.07 0.21 0.03 -0.05 -0.27 11 1 -0.16 -0.17 -0.10 0.03 -0.06 -0.29 -0.04 0.09 0.38 12 6 -0.04 -0.05 -0.02 0.01 -0.06 0.05 0.00 -0.05 0.03 13 6 -0.05 0.01 0.02 -0.01 0.01 0.00 0.00 0.01 0.00 14 1 -0.19 -0.23 0.19 -0.17 0.46 -0.43 -0.15 0.30 -0.28 15 1 -0.10 0.15 -0.05 0.04 -0.19 0.17 0.03 -0.13 0.09 16 1 -0.03 -0.15 0.18 -0.09 0.27 -0.24 -0.08 0.17 -0.14 19 20 21 A A A Frequencies -- 1120.1874 1149.3192 1244.9854 Red. masses -- 1.6925 1.6300 1.4348 Frc consts -- 1.2513 1.2686 1.3103 IR Inten -- 1.2923 2.2994 0.7393 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.09 0.03 -0.08 -0.08 0.01 -0.01 0.03 2 6 -0.06 0.08 -0.09 0.04 0.11 0.05 0.04 0.06 0.09 3 1 0.17 -0.27 0.04 0.51 0.03 0.13 -0.40 0.08 -0.07 4 1 0.54 -0.11 0.04 -0.30 -0.16 0.06 0.38 -0.09 0.06 5 1 -0.04 0.23 -0.01 0.32 -0.13 0.03 -0.40 -0.02 -0.10 6 1 -0.06 -0.05 0.06 -0.12 0.28 -0.12 0.55 0.09 0.01 7 6 -0.10 0.04 -0.07 -0.07 0.04 0.06 -0.01 0.00 -0.05 8 6 0.07 -0.03 0.02 0.04 -0.01 0.00 0.01 0.00 0.00 9 1 -0.35 -0.12 0.05 -0.14 -0.08 -0.12 -0.02 0.02 0.06 10 1 0.01 0.34 -0.02 0.02 0.17 -0.12 0.00 0.05 0.02 11 1 -0.26 -0.26 0.00 -0.13 -0.11 0.04 -0.03 -0.02 0.02 12 6 0.03 0.01 0.05 -0.05 -0.09 -0.04 -0.09 -0.06 -0.08 13 6 -0.02 -0.01 -0.01 0.03 0.03 0.03 0.06 0.03 0.02 14 1 0.17 0.05 -0.02 -0.33 -0.02 -0.03 -0.15 -0.11 -0.02 15 1 -0.07 0.11 0.04 0.09 -0.08 -0.16 0.14 -0.15 -0.16 16 1 0.12 -0.04 -0.01 -0.23 0.02 0.08 -0.20 0.02 0.07 22 23 24 A A A Frequencies -- 1302.3508 1326.4578 1340.6947 Red. masses -- 1.3729 1.1106 1.2629 Frc consts -- 1.3720 1.1513 1.3375 IR Inten -- 1.4953 0.1108 1.9833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.03 -0.03 0.02 0.05 -0.01 -0.01 -0.01 2 6 -0.11 0.04 -0.02 0.00 0.00 -0.05 -0.02 0.03 0.03 3 1 0.23 -0.05 0.03 0.49 -0.25 0.10 -0.08 0.03 -0.02 4 1 0.35 -0.11 0.08 -0.32 0.19 -0.09 0.20 -0.11 0.06 5 1 0.59 -0.20 0.10 -0.33 0.20 -0.07 0.10 -0.07 0.03 6 1 0.42 -0.14 0.11 0.49 -0.22 0.14 0.01 0.08 -0.02 7 6 0.06 -0.03 0.01 0.01 0.00 0.03 0.04 -0.04 0.00 8 6 -0.04 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.06 -0.01 9 1 -0.01 -0.09 0.02 -0.01 -0.04 -0.03 -0.33 -0.33 0.05 10 1 -0.02 -0.08 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 11 1 0.11 0.11 -0.02 0.03 0.03 0.01 0.16 0.19 -0.02 12 6 -0.02 -0.05 0.01 -0.03 0.01 0.00 0.02 0.05 0.05 13 6 0.01 0.03 0.02 0.02 -0.01 -0.02 0.01 -0.06 -0.07 14 1 0.30 0.00 -0.11 -0.16 -0.02 0.06 -0.65 0.05 0.23 15 1 0.04 -0.01 -0.10 0.05 -0.05 -0.07 0.00 -0.02 -0.03 16 1 -0.08 0.00 0.07 0.11 -0.02 -0.04 0.32 -0.05 -0.14 25 26 27 A A A Frequencies -- 1346.3900 1412.3492 1473.8310 Red. masses -- 1.2488 1.6073 1.1900 Frc consts -- 1.3337 1.8891 1.5230 IR Inten -- 1.5966 1.4834 1.5049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 0.19 -0.03 0.03 -0.01 -0.04 0.01 2 6 -0.04 0.01 0.01 -0.11 0.02 -0.03 -0.01 0.02 0.00 3 1 0.00 0.07 0.01 -0.49 0.12 -0.12 -0.04 0.11 0.06 4 1 0.15 0.00 0.00 -0.55 0.16 -0.07 -0.03 0.08 -0.11 5 1 0.21 -0.10 0.04 0.33 -0.12 0.06 -0.02 -0.14 -0.07 6 1 0.15 -0.03 0.03 0.33 -0.15 0.10 0.04 -0.10 0.12 7 6 -0.04 0.05 -0.02 -0.05 0.01 -0.01 0.07 0.08 -0.01 8 6 0.02 -0.09 0.02 0.02 0.01 0.00 0.00 0.03 -0.01 9 1 0.53 0.50 -0.04 -0.15 -0.06 -0.01 -0.21 -0.14 0.01 10 1 0.00 -0.02 0.01 0.01 0.08 -0.02 0.06 -0.62 0.14 11 1 -0.22 -0.26 0.03 -0.01 -0.01 0.00 -0.46 -0.30 0.01 12 6 0.01 0.03 0.04 -0.01 0.00 0.02 0.04 -0.01 -0.01 13 6 0.01 -0.04 -0.04 0.01 0.00 0.00 0.01 -0.01 -0.01 14 1 -0.37 0.03 0.14 0.05 0.00 0.00 -0.11 -0.01 0.03 15 1 0.01 -0.02 -0.04 0.05 -0.06 -0.12 -0.08 0.15 0.18 16 1 0.22 -0.04 -0.09 0.12 -0.01 -0.02 -0.21 -0.02 0.05 28 29 30 A A A Frequencies -- 1475.8976 1503.7537 1521.3274 Red. masses -- 1.1984 1.0728 1.1084 Frc consts -- 1.5380 1.4294 1.5115 IR Inten -- 1.4198 3.5063 3.9930 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.07 0.01 -0.01 -0.03 0.01 2 6 -0.04 0.02 0.00 0.01 0.02 0.00 -0.05 -0.07 0.01 3 1 0.00 -0.02 -0.02 0.11 0.56 0.31 0.02 0.21 0.12 4 1 -0.02 0.00 0.02 0.20 0.38 -0.48 0.05 0.15 -0.19 5 1 -0.04 -0.13 -0.06 -0.04 -0.19 -0.11 0.13 0.54 0.33 6 1 0.12 -0.11 0.11 -0.09 -0.13 0.16 0.27 0.37 -0.46 7 6 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 8 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.09 0.06 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 10 1 -0.03 0.27 -0.06 -0.02 0.15 -0.04 0.00 -0.03 0.01 11 1 0.21 0.13 0.00 0.13 0.09 0.00 -0.02 -0.01 0.00 12 6 0.10 -0.01 -0.04 -0.01 0.00 0.00 0.02 -0.01 0.00 13 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 14 1 -0.24 -0.02 0.06 0.04 0.00 0.00 -0.03 0.02 -0.01 15 1 -0.21 0.38 0.47 0.02 -0.04 -0.06 -0.04 0.07 0.10 16 1 -0.54 -0.04 0.11 0.06 0.00 -0.01 -0.11 0.00 0.01 31 32 33 A A A Frequencies -- 1732.5644 1734.0190 3010.0311 Red. masses -- 4.3736 4.4471 1.0621 Frc consts -- 7.7352 7.8783 5.6697 IR Inten -- 22.8745 4.3373 20.1570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.00 0.02 0.00 -0.02 -0.07 -0.01 2 6 -0.02 0.01 0.01 -0.06 0.00 0.02 0.00 0.01 0.00 3 1 -0.12 -0.08 -0.05 0.08 0.02 0.03 0.14 0.18 -0.44 4 1 -0.14 -0.05 0.05 0.08 0.02 -0.01 0.08 0.61 0.57 5 1 -0.06 -0.01 -0.02 -0.11 -0.01 -0.01 -0.04 -0.06 0.14 6 1 0.06 0.00 0.01 0.16 0.01 -0.02 -0.01 -0.09 -0.09 7 6 0.20 0.31 -0.04 -0.09 -0.15 0.02 0.00 0.00 0.00 8 6 -0.15 -0.29 0.05 0.07 0.14 -0.02 0.00 0.00 0.00 9 1 -0.35 -0.08 -0.03 0.17 0.04 0.01 0.03 -0.04 0.01 10 1 -0.26 0.30 -0.10 0.12 -0.15 0.05 0.01 0.00 0.00 11 1 0.47 0.08 0.04 -0.23 -0.04 -0.01 -0.01 0.01 0.00 12 6 0.15 -0.04 -0.08 0.32 -0.08 -0.18 0.00 0.00 0.00 13 6 -0.12 0.05 0.09 -0.26 0.10 0.18 0.00 0.00 0.00 14 1 -0.17 -0.06 -0.02 -0.35 -0.12 -0.03 0.00 -0.01 -0.01 15 1 -0.04 -0.14 -0.14 -0.10 -0.29 -0.27 0.00 0.00 0.00 16 1 0.20 0.07 0.03 0.42 0.16 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3022.1027 3036.9763 3079.2170 Red. masses -- 1.0709 1.0901 1.0983 Frc consts -- 5.7626 5.9239 6.1355 IR Inten -- 19.1406 27.8771 24.5062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.02 0.00 -0.08 0.00 0.00 -0.02 2 6 0.02 0.05 -0.04 0.01 0.03 0.00 0.00 -0.04 -0.08 3 1 0.06 0.09 -0.18 -0.24 -0.33 0.71 -0.04 -0.06 0.14 4 1 -0.03 -0.24 -0.22 0.04 0.29 0.25 0.01 0.11 0.10 5 1 -0.25 -0.33 0.76 -0.07 -0.09 0.22 -0.11 -0.16 0.33 6 1 -0.01 -0.21 -0.22 -0.02 -0.23 -0.23 0.06 0.64 0.61 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.10 -0.10 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 3135.2770 3139.3154 3155.7854 Red. masses -- 1.0839 1.0846 1.0660 Frc consts -- 6.2776 6.2978 6.2547 IR Inten -- 28.4528 30.7830 6.4617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 4 1 0.00 0.02 0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 5 1 -0.02 -0.02 0.05 0.00 0.00 -0.01 -0.01 -0.01 0.01 6 1 0.01 0.08 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.05 0.06 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.04 -0.05 0.01 0.59 -0.73 0.23 -0.01 0.01 0.00 10 1 -0.01 0.00 0.00 -0.21 -0.03 -0.02 0.01 0.00 0.00 11 1 0.01 -0.01 0.00 0.05 -0.07 0.02 0.00 0.01 0.00 12 6 -0.01 -0.06 -0.06 0.00 0.00 0.00 0.00 -0.02 -0.02 13 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.04 14 1 0.17 0.66 0.66 -0.01 -0.04 -0.04 0.04 0.15 0.15 15 1 -0.21 -0.08 -0.03 0.02 0.01 0.00 0.53 0.21 0.08 16 1 0.02 0.08 0.08 0.00 -0.01 -0.01 -0.11 -0.54 -0.55 40 41 42 A A A Frequencies -- 3168.8191 3234.2773 3242.0679 Red. masses -- 1.0644 1.1155 1.1157 Frc consts -- 6.2972 6.8752 6.9093 IR Inten -- 6.1575 22.8480 23.8908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 7 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 -0.03 -0.06 0.01 0.00 0.00 0.00 -0.09 0.04 -0.02 9 1 0.12 -0.15 0.05 0.00 0.00 0.00 0.06 -0.07 0.02 10 1 0.67 0.09 0.06 -0.01 0.00 0.00 0.69 0.11 0.06 11 1 -0.40 0.56 -0.17 0.00 0.01 0.00 0.38 -0.56 0.17 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.07 0.06 0.04 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.02 -0.07 -0.07 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.73 -0.27 -0.09 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 -0.07 -0.42 -0.43 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 157.476401185.856321264.71406 X 0.99999 0.00321 -0.00269 Y -0.00314 0.99966 0.02605 Z 0.00277 -0.02605 0.99966 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55001 0.07304 0.06848 Rotational constants (GHZ): 11.46039 1.52189 1.42700 Zero-point vibrational energy 374384.1 (Joules/Mol) 89.47996 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.75 138.78 234.74 280.13 454.75 (Kelvin) 612.18 798.96 809.37 928.43 1143.54 1331.56 1343.16 1350.40 1358.84 1448.80 1461.51 1495.68 1500.27 1611.70 1653.61 1791.25 1873.79 1908.47 1928.96 1937.15 2032.05 2120.51 2123.48 2163.56 2188.85 2492.77 2494.86 4330.76 4348.13 4369.53 4430.30 4510.96 4516.77 4540.47 4559.22 4653.40 4664.61 Zero-point correction= 0.142595 (Hartree/Particle) Thermal correction to Energy= 0.149848 Thermal correction to Enthalpy= 0.150792 Thermal correction to Gibbs Free Energy= 0.111306 Sum of electronic and zero-point Energies= -234.468193 Sum of electronic and thermal Energies= -234.460941 Sum of electronic and thermal Enthalpies= -234.459997 Sum of electronic and thermal Free Energies= -234.499482 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.031 25.410 83.104 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.960 Vibrational 92.253 19.448 17.015 Vibration 1 0.600 1.961 3.813 Vibration 2 0.603 1.952 3.525 Vibration 3 0.623 1.888 2.513 Vibration 4 0.635 1.847 2.183 Vibration 5 0.703 1.643 1.330 Vibration 6 0.787 1.415 0.874 Vibration 7 0.911 1.128 0.533 Vibration 8 0.918 1.112 0.519 Q Log10(Q) Ln(Q) Total Bot 0.635002D-51 -51.197225 -117.885966 Total V=0 0.246582D+15 14.391961 33.138716 Vib (Bot) 0.124885D-63 -63.903488 -147.143220 Vib (Bot) 1 0.247317D+01 0.393253 0.905499 Vib (Bot) 2 0.212909D+01 0.328194 0.755694 Vib (Bot) 3 0.123789D+01 0.092682 0.213408 Vib (Bot) 4 0.102618D+01 0.011223 0.025842 Vib (Bot) 5 0.596142D+00 -0.224650 -0.517277 Vib (Bot) 6 0.410942D+00 -0.386220 -0.889304 Vib (Bot) 7 0.281162D+00 -0.551044 -1.268825 Vib (Bot) 8 0.275603D+00 -0.559716 -1.288793 Vib (V=0) 0.484951D+02 1.685698 3.881462 Vib (V=0) 1 0.302320D+01 0.480467 1.106316 Vib (V=0) 2 0.268701D+01 0.429270 0.988430 Vib (V=0) 3 0.183506D+01 0.263649 0.607074 Vib (V=0) 4 0.164151D+01 0.215243 0.495616 Vib (V=0) 5 0.127806D+01 0.106553 0.245347 Vib (V=0) 6 0.114720D+01 0.059641 0.137328 Vib (V=0) 7 0.107363D+01 0.030855 0.071046 Vib (V=0) 8 0.107093D+01 0.029760 0.068524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.173967D+06 5.240466 12.066620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033407 0.000047816 -0.000007601 2 6 -0.000020275 -0.000052221 0.000017888 3 1 -0.000000100 -0.000013544 -0.000001205 4 1 -0.000005082 -0.000011643 -0.000002293 5 1 -0.000007380 0.000006433 -0.000002085 6 1 0.000008241 0.000014467 -0.000000083 7 6 -0.000028583 -0.000014150 -0.000004412 8 6 0.000006859 0.000020638 -0.000006912 9 1 0.000000613 0.000012529 -0.000001730 10 1 -0.000007287 -0.000007421 -0.000001105 11 1 -0.000002297 -0.000004110 0.000006950 12 6 0.000032272 0.000011107 -0.000014371 13 6 -0.000008258 0.000005572 0.000015105 14 1 -0.000014597 0.000000795 0.000007180 15 1 0.000011944 -0.000006553 -0.000005402 16 1 0.000000523 -0.000009714 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052221 RMS 0.000015691 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029535 RMS 0.000008322 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00218 0.00242 0.00382 0.01871 0.01879 Eigenvalues --- 0.03056 0.03171 0.03746 0.03908 0.03982 Eigenvalues --- 0.04363 0.04440 0.04561 0.07852 0.08413 Eigenvalues --- 0.10312 0.10852 0.10891 0.11383 0.11467 Eigenvalues --- 0.12968 0.13647 0.14170 0.16412 0.17347 Eigenvalues --- 0.19309 0.23119 0.27838 0.30883 0.32037 Eigenvalues --- 0.32408 0.32871 0.33879 0.34033 0.34955 Eigenvalues --- 0.35049 0.35877 0.36228 0.36375 0.36832 Eigenvalues --- 0.64077 0.64286 Angle between quadratic step and forces= 65.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038486 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90714 0.00002 0.00000 0.00009 0.00009 2.90723 R2 2.07953 -0.00001 0.00000 -0.00003 -0.00003 2.07950 R3 2.08170 -0.00001 0.00000 -0.00004 -0.00004 2.08166 R4 2.84874 0.00003 0.00000 0.00012 0.00012 2.84886 R5 2.07898 0.00000 0.00000 -0.00003 -0.00003 2.07895 R6 2.07332 -0.00001 0.00000 -0.00004 -0.00004 2.07328 R7 2.84307 0.00002 0.00000 0.00010 0.00010 2.84318 R8 2.52054 0.00000 0.00000 -0.00001 -0.00001 2.52052 R9 2.06233 0.00001 0.00000 0.00002 0.00002 2.06235 R10 2.05341 0.00001 0.00000 0.00002 0.00002 2.05344 R11 2.05342 0.00001 0.00000 0.00002 0.00002 2.05344 R12 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51981 R13 2.06346 0.00000 0.00000 0.00001 0.00001 2.06347 R14 2.05377 0.00001 0.00000 0.00002 0.00002 2.05380 R15 2.05688 0.00001 0.00000 0.00002 0.00002 2.05690 A1 1.90222 -0.00001 0.00000 -0.00005 -0.00005 1.90217 A2 1.90744 0.00000 0.00000 -0.00002 -0.00002 1.90742 A3 2.02230 0.00001 0.00000 0.00001 0.00001 2.02231 A4 1.82958 0.00001 0.00000 0.00015 0.00015 1.82973 A5 1.89898 0.00000 0.00000 0.00000 0.00000 1.89899 A6 1.89356 -0.00001 0.00000 -0.00007 -0.00007 1.89349 A7 1.89606 0.00000 0.00000 0.00002 0.00002 1.89608 A8 1.91595 0.00001 0.00000 -0.00001 -0.00001 1.91593 A9 1.96141 -0.00002 0.00000 -0.00019 -0.00019 1.96122 A10 1.86316 0.00000 0.00000 0.00015 0.00015 1.86331 A11 1.90944 0.00001 0.00000 0.00010 0.00010 1.90953 A12 1.91512 0.00000 0.00000 -0.00004 -0.00004 1.91509 A13 2.21689 0.00000 0.00000 -0.00004 -0.00004 2.21685 A14 1.99938 0.00000 0.00000 -0.00004 -0.00004 1.99934 A15 2.06691 0.00001 0.00000 0.00008 0.00008 2.06699 A16 2.11580 0.00001 0.00000 0.00010 0.00010 2.11590 A17 2.13903 0.00000 0.00000 -0.00001 -0.00001 2.13901 A18 2.02836 -0.00001 0.00000 -0.00009 -0.00009 2.02827 A19 2.18645 0.00000 0.00000 -0.00002 -0.00002 2.18644 A20 2.02057 -0.00002 0.00000 -0.00014 -0.00014 2.02044 A21 2.07611 0.00002 0.00000 0.00015 0.00015 2.07626 A22 2.12669 0.00002 0.00000 0.00014 0.00014 2.12683 A23 2.12316 -0.00001 0.00000 -0.00006 -0.00006 2.12311 A24 2.03332 -0.00001 0.00000 -0.00008 -0.00008 2.03324 D1 -3.14128 0.00000 0.00000 0.00045 0.00045 -3.14083 D2 -1.10989 0.00001 0.00000 0.00063 0.00063 -1.10926 D3 1.02658 0.00000 0.00000 0.00044 0.00044 1.02703 D4 1.15177 0.00000 0.00000 0.00032 0.00032 1.15209 D5 -3.10002 0.00000 0.00000 0.00049 0.00049 -3.09953 D6 -0.96355 0.00000 0.00000 0.00031 0.00031 -0.96324 D7 -0.99325 0.00000 0.00000 0.00042 0.00042 -0.99282 D8 1.03814 0.00001 0.00000 0.00060 0.00060 1.03874 D9 -3.10857 0.00000 0.00000 0.00041 0.00041 -3.10815 D10 0.00114 0.00000 0.00000 0.00022 0.00022 0.00136 D11 -3.13876 0.00000 0.00000 0.00012 0.00012 -3.13865 D12 2.15088 0.00000 0.00000 0.00017 0.00017 2.15104 D13 -0.98903 0.00000 0.00000 0.00006 0.00006 -0.98897 D14 -2.15116 0.00000 0.00000 0.00030 0.00030 -2.15086 D15 0.99212 0.00000 0.00000 0.00020 0.00020 0.99232 D16 -2.07293 0.00000 0.00000 -0.00003 -0.00003 -2.07296 D17 1.05785 0.00000 0.00000 -0.00006 -0.00006 1.05778 D18 2.10262 0.00000 0.00000 0.00001 0.00001 2.10262 D19 -1.04979 0.00000 0.00000 -0.00002 -0.00002 -1.04982 D20 0.06401 -0.00001 0.00000 -0.00020 -0.00020 0.06381 D21 -3.08840 -0.00001 0.00000 -0.00024 -0.00024 -3.08863 D22 -3.14120 0.00000 0.00000 -0.00005 -0.00005 -3.14125 D23 0.00057 0.00000 0.00000 0.00003 0.00003 0.00060 D24 -0.00135 0.00000 0.00000 0.00006 0.00006 -0.00129 D25 3.14042 0.00001 0.00000 0.00014 0.00014 3.14056 D26 3.13655 0.00000 0.00000 -0.00008 -0.00008 3.13647 D27 -0.00922 0.00000 0.00000 -0.00008 -0.00008 -0.00930 D28 0.00609 0.00000 0.00000 -0.00005 -0.00005 0.00604 D29 -3.13968 0.00000 0.00000 -0.00005 -0.00005 -3.13973 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-2.238174D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5384 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1016 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5075 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1001 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5045 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3338 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0913 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0866 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0866 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3334 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9894 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2882 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.8694 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.8271 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.8038 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.4931 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.6361 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.7757 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.3806 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.7512 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.4026 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7284 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.0184 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.5563 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.4253 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.2265 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.5572 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2162 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2746 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.7704 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9522 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8504 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6483 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.5008 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9822 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -63.5921 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.8189 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 65.9916 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -177.6183 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -55.2073 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -56.9088 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 59.4812 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -178.1078 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 0.0654 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -179.8379 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 123.2361 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -56.6672 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -123.2523 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 56.8444 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -118.7702 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 60.6101 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 120.471 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -60.1488 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 3.6675 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -176.9522 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.9774 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.0326 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0774 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9326 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.7111 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.5284 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3489 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP65|Freq|RB3LYP|6-31G(d)|C6H10|ALN09|06-D ec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||react_anti2||0,1|C,-0.549472758,0.8266287271,-0.0690886403| C,0.4085745641,-0.3316299722,0.2583724093|H,-0.2352898798,1.2949409711 ,-1.0140450126|H,-0.4362845223,1.6178621558,0.6889561498|H,0.089155809 3,-0.7956046422,1.2033716561|H,0.3331326493,-1.1058208795,-0.515373470 4|C,-2.0094959956,0.4646120332,-0.1680767936|C,-2.5504719729,-0.743145 8451,-0.0015969937|H,-2.6692766639,1.301354507,-0.403814996|H,-3.62184 41207,-0.8983266944,-0.0955145518|H,-1.9568566189,-1.6224304701,0.2334 196182|C,1.8369040513,0.1242245709,0.3831218533|C,2.8469986328,-0.2896 884257,-0.3826577839|H,2.0336468978,0.8606038074,1.1650195251|H,3.8594 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 14:01:13 2013.