Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8484. 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 31-Oct-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmincyclohe xadiene.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27124 0.72793 -0.08036 C 0.12096 1.419 -0.04877 C 0.12096 -1.419 0.04877 C 1.27124 -0.72793 0.08036 H 2.2356 1.20823 -0.2262 H 0.08766 2.49971 -0.1594 H 0.08766 -2.49971 0.1594 H 2.2356 -1.20823 0.2262 C -1.20213 -0.74787 -0.18456 H -2.00143 -1.26625 0.37982 H -1.46218 -0.86617 -1.25929 C -1.20214 0.74787 0.18456 H -1.46218 0.86617 1.25929 H -2.00143 1.26624 -0.37982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 estimate D2E/DX2 ! ! R2 R(1,4) 1.4647 estimate D2E/DX2 ! ! R3 R(1,5) 1.0872 estimate D2E/DX2 ! ! R4 R(2,6) 1.0869 estimate D2E/DX2 ! ! R5 R(2,12) 1.5018 estimate D2E/DX2 ! ! R6 R(3,4) 1.3423 estimate D2E/DX2 ! ! R7 R(3,7) 1.0869 estimate D2E/DX2 ! ! R8 R(3,9) 1.5018 estimate D2E/DX2 ! ! R9 R(4,8) 1.0872 estimate D2E/DX2 ! ! R10 R(9,10) 1.1073 estimate D2E/DX2 ! ! R11 R(9,11) 1.1121 estimate D2E/DX2 ! ! R12 R(9,12) 1.5406 estimate D2E/DX2 ! ! R13 R(12,13) 1.1121 estimate D2E/DX2 ! ! R14 R(12,14) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.6075 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.4021 estimate D2E/DX2 ! ! A3 A(4,1,5) 116.9902 estimate D2E/DX2 ! ! A4 A(1,2,6) 122.397 estimate D2E/DX2 ! ! A5 A(1,2,12) 121.9084 estimate D2E/DX2 ! ! A6 A(6,2,12) 115.6693 estimate D2E/DX2 ! ! A7 A(4,3,7) 122.3971 estimate D2E/DX2 ! ! A8 A(4,3,9) 121.9084 estimate D2E/DX2 ! ! A9 A(7,3,9) 115.6692 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.6076 estimate D2E/DX2 ! ! A11 A(1,4,8) 116.9902 estimate D2E/DX2 ! ! A12 A(3,4,8) 122.4021 estimate D2E/DX2 ! ! A13 A(3,9,10) 110.3376 estimate D2E/DX2 ! ! A14 A(3,9,11) 107.9769 estimate D2E/DX2 ! ! A15 A(3,9,12) 113.3682 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9013 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4138 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.5625 estimate D2E/DX2 ! ! A19 A(2,12,9) 113.3682 estimate D2E/DX2 ! ! A20 A(2,12,13) 107.9768 estimate D2E/DX2 ! ! A21 A(2,12,14) 110.3375 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.5625 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.4139 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9013 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.6568 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 1.5644 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.4906 estimate D2E/DX2 ! ! D4 D(5,1,2,12) -178.583 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 10.6507 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -169.2096 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -169.2097 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 10.93 estimate D2E/DX2 ! ! D9 D(1,2,12,9) -23.4069 estimate D2E/DX2 ! ! D10 D(1,2,12,13) 98.172 estimate D2E/DX2 ! ! D11 D(1,2,12,14) -146.5215 estimate D2E/DX2 ! ! D12 D(6,2,12,9) 158.3801 estimate D2E/DX2 ! ! D13 D(6,2,12,13) -80.041 estimate D2E/DX2 ! ! D14 D(6,2,12,14) 35.2655 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.6567 estimate D2E/DX2 ! ! D16 D(7,3,4,8) -0.4907 estimate D2E/DX2 ! ! D17 D(9,3,4,1) 1.5645 estimate D2E/DX2 ! ! D18 D(9,3,4,8) -178.5829 estimate D2E/DX2 ! ! D19 D(4,3,9,10) -146.5216 estimate D2E/DX2 ! ! D20 D(4,3,9,11) 98.1719 estimate D2E/DX2 ! ! D21 D(4,3,9,12) -23.407 estimate D2E/DX2 ! ! D22 D(7,3,9,10) 35.2656 estimate D2E/DX2 ! ! D23 D(7,3,9,11) -80.0409 estimate D2E/DX2 ! ! D24 D(7,3,9,12) 158.3801 estimate D2E/DX2 ! ! D25 D(3,9,12,2) 32.6349 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -88.0518 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 156.2566 estimate D2E/DX2 ! ! D28 D(10,9,12,2) 156.2566 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 35.5699 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -80.1218 estimate D2E/DX2 ! ! D31 D(11,9,12,2) -88.0518 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 151.2614 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 35.5698 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271237 0.727932 -0.080358 2 6 0 0.120955 1.418998 -0.048773 3 6 0 0.120957 -1.418998 0.048774 4 6 0 1.271237 -0.727931 0.080358 5 1 0 2.235601 1.208233 -0.226203 6 1 0 0.087662 2.499714 -0.159399 7 1 0 0.087664 -2.499714 0.159399 8 1 0 2.235602 -1.208231 0.226203 9 6 0 -1.202134 -0.747871 -0.184561 10 1 0 -2.001433 -1.266246 0.379818 11 1 0 -1.462182 -0.866172 -1.259287 12 6 0 -1.202135 0.747869 0.184561 13 1 0 -1.462183 0.866170 1.259287 14 1 0 -2.001434 1.266244 -0.379818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342281 0.000000 3 C 2.439083 2.839672 0.000000 4 C 1.464707 2.439083 1.342280 0.000000 5 H 1.087179 2.132518 3.383737 2.184653 0.000000 6 H 2.132207 1.086873 3.924379 3.446161 2.507195 7 H 3.446161 3.924379 1.086873 2.132207 4.302464 8 H 2.184653 3.383737 2.132517 1.087179 2.458449 9 C 2.882086 2.542504 1.501808 2.487598 3.955515 10 H 3.859906 3.449457 2.153477 3.330139 4.943962 11 H 3.376777 3.032106 2.126727 3.047185 4.363945 12 C 2.487599 1.501808 2.542503 2.882085 3.492662 13 H 3.047186 2.126727 3.032106 3.376776 3.999662 14 H 3.330140 2.153476 3.449458 3.859906 4.240216 6 7 8 9 10 6 H 0.000000 7 H 5.009582 0.000000 8 H 4.302463 2.507195 0.000000 9 C 3.494426 2.202463 3.492662 0.000000 10 H 4.340222 2.436053 4.240216 1.107301 0.000000 11 H 3.865354 2.661419 3.999661 1.112050 1.771303 12 C 2.202464 3.494426 3.955515 1.540613 2.175698 13 H 2.661420 3.865353 4.363945 2.181158 2.368851 14 H 2.436053 4.340222 4.943962 2.175699 2.643965 11 12 13 14 11 H 0.000000 12 C 2.181158 0.000000 13 H 3.056832 1.112050 0.000000 14 H 2.368851 1.107301 1.771303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271238 0.727930 0.080358 2 6 0 -0.120958 1.418998 0.048773 3 6 0 -0.120954 -1.418998 -0.048774 4 6 0 -1.271236 -0.727933 -0.080358 5 1 0 -2.235603 1.208229 0.226203 6 1 0 -0.087667 2.499714 0.159399 7 1 0 -0.087659 -2.499714 -0.159399 8 1 0 -2.235600 -1.208235 -0.226203 9 6 0 1.202135 -0.747868 0.184561 10 1 0 2.001435 -1.266242 -0.379818 11 1 0 1.462184 -0.866169 1.259287 12 6 0 1.202134 0.747872 -0.184561 13 1 0 1.462181 0.866173 -1.259287 14 1 0 2.001432 1.266248 0.379818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833431 5.0087438 2.6462952 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3740461930 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.417419371 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47832 -0.44086 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13411 0.13700 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17484 0.19443 0.21603 Alpha virt. eigenvalues -- 0.23696 0.26270 0.26642 0.34702 0.42527 Alpha virt. eigenvalues -- 0.48709 0.50166 0.52890 0.54721 0.58423 Alpha virt. eigenvalues -- 0.58822 0.60856 0.61081 0.63701 0.64830 Alpha virt. eigenvalues -- 0.65614 0.66085 0.71687 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85246 0.85692 0.86748 0.87676 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93845 0.94476 0.96801 Alpha virt. eigenvalues -- 1.04680 1.06101 1.07638 1.16829 1.23546 Alpha virt. eigenvalues -- 1.34779 1.36548 1.41146 1.49504 1.51541 Alpha virt. eigenvalues -- 1.58316 1.62082 1.72414 1.75283 1.85142 Alpha virt. eigenvalues -- 1.87243 1.87529 1.93258 1.96227 2.00911 Alpha virt. eigenvalues -- 2.04286 2.06401 2.16609 2.19665 2.21810 Alpha virt. eigenvalues -- 2.23963 2.33845 2.36173 2.39489 2.51281 Alpha virt. eigenvalues -- 2.54003 2.56762 2.61867 2.67866 2.69149 Alpha virt. eigenvalues -- 2.74926 2.96035 3.20050 4.09491 4.16571 Alpha virt. eigenvalues -- 4.17129 4.36368 4.39081 4.62036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825976 0.670249 -0.031663 0.429162 0.361993 -0.035668 2 C 0.670249 4.922803 -0.037665 -0.031663 -0.049847 0.361650 3 C -0.031663 -0.037665 4.922803 0.670250 0.006190 0.000227 4 C 0.429162 -0.031663 0.670250 4.825975 -0.049163 0.005228 5 H 0.361993 -0.049847 0.006190 -0.049163 0.615760 -0.007567 6 H -0.035668 0.361650 0.000227 0.005228 -0.007567 0.604651 7 H 0.005228 0.000227 0.361650 -0.035668 -0.000167 0.000012 8 H -0.049163 0.006190 -0.049848 0.361993 -0.005759 -0.000167 9 C -0.028928 -0.028675 0.372521 -0.030634 -0.000089 0.004289 10 H 0.000788 0.003499 -0.030326 0.002297 0.000009 -0.000150 11 H 0.003188 0.001169 -0.041571 -0.006250 0.000013 -0.000053 12 C -0.030634 0.372521 -0.028675 -0.028928 0.006349 -0.055436 13 H -0.006250 -0.041571 0.001169 0.003188 -0.000180 0.002230 14 H 0.002297 -0.030326 0.003499 0.000788 -0.000145 -0.004139 7 8 9 10 11 12 1 C 0.005228 -0.049163 -0.028928 0.000788 0.003188 -0.030634 2 C 0.000227 0.006190 -0.028675 0.003499 0.001169 0.372521 3 C 0.361650 -0.049848 0.372521 -0.030326 -0.041571 -0.028675 4 C -0.035668 0.361993 -0.030634 0.002297 -0.006250 -0.028928 5 H -0.000167 -0.005759 -0.000089 0.000009 0.000013 0.006349 6 H 0.000012 -0.000167 0.004289 -0.000150 -0.000053 -0.055436 7 H 0.604651 -0.007567 -0.055436 -0.004139 0.002230 0.004289 8 H -0.007567 0.615761 0.006349 -0.000145 -0.000180 -0.000089 9 C -0.055436 0.006349 5.040190 0.365528 0.360151 0.362498 10 H -0.004139 -0.000145 0.365528 0.600982 -0.037875 -0.032530 11 H 0.002230 -0.000180 0.360151 -0.037875 0.609688 -0.035407 12 C 0.004289 -0.000089 0.362498 -0.032530 -0.035407 5.040190 13 H -0.000053 0.000013 -0.035407 -0.009107 0.006398 0.360151 14 H -0.000150 0.000009 -0.032530 0.001301 -0.009107 0.365528 13 14 1 C -0.006250 0.002297 2 C -0.041571 -0.030326 3 C 0.001169 0.003499 4 C 0.003188 0.000788 5 H -0.000180 -0.000145 6 H 0.002230 -0.004139 7 H -0.000053 -0.000150 8 H 0.000013 0.000009 9 C -0.035407 -0.032530 10 H -0.009107 0.001301 11 H 0.006398 -0.009107 12 C 0.360151 0.365528 13 H 0.609688 -0.037875 14 H -0.037875 0.600982 Mulliken charges: 1 1 C -0.116576 2 C -0.118563 3 C -0.118563 4 C -0.116576 5 H 0.122603 6 H 0.124892 7 H 0.124892 8 H 0.122603 9 C -0.299828 10 H 0.139866 11 H 0.147605 12 C -0.299828 13 H 0.147605 14 H 0.139867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006027 2 C 0.006329 3 C 0.006329 4 C 0.006027 9 C -0.012356 12 C -0.012356 Electronic spatial extent (au): = 510.9017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4275 Y= 0.0000 Z= 0.0000 Tot= 0.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1727 YY= -34.7568 ZZ= -38.5360 XY= 0.0000 XZ= 0.0000 YZ= 0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6491 YY= 1.0650 ZZ= -2.7141 XY= 0.0000 XZ= 0.0000 YZ= 0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6535 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6958 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9731 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.4082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9684 YYYY= -298.6387 ZZZZ= -58.1485 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.7674 ZZZX= 0.0000 ZZZY= -1.5732 XXYY= -104.0373 XXZZ= -65.0889 YYZZ= -66.6053 XXYZ= 2.9568 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183740461930D+02 E-N=-9.765327692241D+02 KE= 2.310712453678D+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 -0.001095567 -0.000073932 -0.001532103 2 6 0.001487100 0.004604827 -0.003886375 3 6 0.001485682 -0.004605360 0.003886070 4 6 -0.001093851 0.000074366 0.001532260 5 1 -0.001289864 0.003305657 0.000436504 6 1 0.004401814 0.001347517 0.000328929 7 1 0.004401973 -0.001347582 -0.000328840 8 1 -0.001290096 -0.003305589 -0.000436538 9 6 -0.008400287 -0.000077098 -0.004636133 10 1 0.004449938 0.002301027 -0.004580152 11 1 0.000446767 0.000075434 0.005049611 12 6 -0.008400186 0.000077336 0.004636227 13 1 0.000446691 -0.000075491 -0.005049603 14 1 0.004449885 -0.002301113 0.004580145 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400287 RMS 0.003380583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006623804 RMS 0.002402970 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27767 0.31023 0.31651 Eigenvalues --- 0.32384 0.32384 0.32887 0.32887 0.35141 Eigenvalues --- 0.35141 0.35176 0.35176 0.35487 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.17048347D-03 EMin= 5.33555433D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02483043 RMS(Int)= 0.00052496 Iteration 2 RMS(Cart)= 0.00054512 RMS(Int)= 0.00025742 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53654 -0.00178 0.00000 -0.00273 -0.00267 2.53388 R2 2.76790 0.00396 0.00000 0.01207 0.01215 2.78005 R3 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R4 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R5 2.83801 0.00594 0.00000 0.01763 0.01763 2.85563 R6 2.53654 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R7 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R8 2.83801 0.00594 0.00000 0.01763 0.01763 2.85563 R9 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R10 2.09250 -0.00662 0.00000 -0.02001 -0.02001 2.07249 R11 2.10147 -0.00499 0.00000 -0.01531 -0.01531 2.08616 R12 2.91134 0.00333 0.00000 0.01030 0.01011 2.92145 R13 2.10147 -0.00499 0.00000 -0.01531 -0.01531 2.08616 R14 2.09250 -0.00662 0.00000 -0.02001 -0.02001 2.07249 A1 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A2 2.13632 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A3 2.04186 0.00276 0.00000 0.01954 0.01939 2.06126 A4 2.13623 -0.00351 0.00000 -0.02110 -0.02125 2.11498 A5 2.12770 -0.00197 0.00000 -0.01438 -0.01466 2.11304 A6 2.01881 0.00546 0.00000 0.03438 0.03414 2.05296 A7 2.13623 -0.00351 0.00000 -0.02110 -0.02125 2.11498 A8 2.12770 -0.00197 0.00000 -0.01438 -0.01466 2.11304 A9 2.01881 0.00546 0.00000 0.03438 0.03415 2.05295 A10 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A11 2.04186 0.00276 0.00000 0.01954 0.01939 2.06126 A12 2.13632 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A13 1.92575 -0.00070 0.00000 -0.00309 -0.00308 1.92267 A14 1.88455 0.00055 0.00000 0.00735 0.00769 1.89224 A15 1.97865 0.00001 0.00000 -0.00629 -0.00682 1.97183 A16 1.84833 -0.00073 0.00000 -0.01003 -0.01010 1.83822 A17 1.90963 0.00067 0.00000 0.00590 0.00620 1.91583 A18 1.91223 0.00015 0.00000 0.00595 0.00594 1.91816 A19 1.97865 0.00001 0.00000 -0.00629 -0.00682 1.97183 A20 1.88455 0.00055 0.00000 0.00735 0.00769 1.89224 A21 1.92575 -0.00070 0.00000 -0.00309 -0.00308 1.92267 A22 1.91223 0.00015 0.00000 0.00595 0.00594 1.91816 A23 1.90963 0.00067 0.00000 0.00590 0.00620 1.91583 A24 1.84833 -0.00073 0.00000 -0.01003 -0.01010 1.83822 D1 3.13560 -0.00080 0.00000 -0.04156 -0.04081 3.09480 D2 0.02730 -0.00014 0.00000 -0.00089 -0.00101 0.02629 D3 -0.00856 -0.00008 0.00000 -0.01032 -0.01005 -0.01861 D4 -3.11686 0.00058 0.00000 0.03035 0.02974 -3.08712 D5 0.18589 0.00064 0.00000 0.02408 0.02434 0.21023 D6 -2.95327 -0.00002 0.00000 -0.00546 -0.00549 -2.95876 D7 -2.95327 -0.00002 0.00000 -0.00546 -0.00549 -2.95876 D8 0.19076 -0.00069 0.00000 -0.03500 -0.03532 0.15544 D9 -0.40853 -0.00058 0.00000 -0.03984 -0.03978 -0.44831 D10 1.71342 0.00001 0.00000 -0.03117 -0.03125 1.68217 D11 -2.55728 -0.00093 0.00000 -0.04065 -0.04064 -2.59792 D12 2.76425 0.00019 0.00000 -0.00081 -0.00040 2.76386 D13 -1.39698 0.00078 0.00000 0.00785 0.00813 -1.38885 D14 0.61550 -0.00016 0.00000 -0.00162 -0.00126 0.61424 D15 3.13560 -0.00080 0.00000 -0.04156 -0.04080 3.09480 D16 -0.00856 -0.00008 0.00000 -0.01032 -0.01005 -0.01861 D17 0.02730 -0.00014 0.00000 -0.00089 -0.00102 0.02629 D18 -3.11686 0.00058 0.00000 0.03035 0.02974 -3.08712 D19 -2.55728 -0.00093 0.00000 -0.04065 -0.04064 -2.59792 D20 1.71342 0.00001 0.00000 -0.03117 -0.03125 1.68217 D21 -0.40853 -0.00058 0.00000 -0.03984 -0.03978 -0.44831 D22 0.61550 -0.00016 0.00000 -0.00162 -0.00126 0.61424 D23 -1.39698 0.00078 0.00000 0.00785 0.00813 -1.38885 D24 2.76425 0.00019 0.00000 -0.00081 -0.00040 2.76386 D25 0.56959 0.00121 0.00000 0.06011 0.06039 0.62998 D26 -1.53679 0.00039 0.00000 0.05068 0.05090 -1.48589 D27 2.72719 0.00081 0.00000 0.05606 0.05618 2.78338 D28 2.72719 0.00081 0.00000 0.05606 0.05618 2.78338 D29 0.62081 -0.00002 0.00000 0.04663 0.04670 0.66751 D30 -1.39839 0.00040 0.00000 0.05201 0.05198 -1.34641 D31 -1.53679 0.00039 0.00000 0.05068 0.05090 -1.48589 D32 2.64001 -0.00044 0.00000 0.04126 0.04141 2.68142 D33 0.62081 -0.00002 0.00000 0.04663 0.04670 0.66751 Item Value Threshold Converged? Maximum Force 0.006624 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089616 0.001800 NO RMS Displacement 0.024965 0.001200 NO Predicted change in Energy=-1.136180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260988 0.728929 -0.098617 2 6 0 0.116872 1.427632 -0.071336 3 6 0 0.116874 -1.427632 0.071336 4 6 0 1.260989 -0.728927 0.098617 5 1 0 2.217449 1.226597 -0.241112 6 1 0 0.115781 2.511439 -0.173639 7 1 0 0.115783 -2.511439 0.173639 8 1 0 2.217451 -1.226594 0.241112 9 6 0 -1.205917 -0.747719 -0.196007 10 1 0 -2.012823 -1.269708 0.332395 11 1 0 -1.442645 -0.854971 -1.268925 12 6 0 -1.205918 0.747717 0.196007 13 1 0 -1.442646 0.854969 1.268926 14 1 0 -2.012824 1.269706 -0.332395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340870 0.000000 3 C 2.447169 2.858827 0.000000 4 C 1.471137 2.447169 1.340870 0.000000 5 H 1.087564 2.116994 3.399261 2.203249 0.000000 6 H 2.120017 1.088625 3.946682 3.447550 2.464221 7 H 3.447550 3.946682 1.088625 2.120017 4.308356 8 H 2.203249 3.399260 2.116994 1.087565 2.500137 9 C 2.876733 2.549013 1.511135 2.484508 3.952138 10 H 3.859813 3.460382 2.151441 3.326400 4.945265 11 H 3.344846 3.012739 2.134558 3.032441 4.334238 12 C 2.484508 1.511135 2.549013 2.876733 3.484227 13 H 3.032441 2.134558 3.012739 3.344846 3.976760 14 H 3.326400 2.151441 3.460382 3.859813 4.231478 6 7 8 9 10 6 H 0.000000 7 H 5.034869 0.000000 8 H 4.308356 2.464221 0.000000 9 C 3.517029 2.234779 3.484227 0.000000 10 H 4.368535 2.469425 4.231478 1.096713 0.000000 11 H 3.867953 2.693246 3.976760 1.103946 1.749668 12 C 2.234779 3.517029 3.952137 1.545964 2.177086 13 H 2.693246 3.867953 4.334237 2.184188 2.390909 14 H 2.469426 4.368534 4.945265 2.177086 2.624989 11 12 13 14 11 H 0.000000 12 C 2.184188 0.000000 13 H 3.060161 1.103946 0.000000 14 H 2.390909 1.096713 1.749668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265109 0.729748 0.092304 2 6 0 -0.120997 1.428196 0.058976 3 6 0 -0.120983 -1.428197 -0.058975 4 6 0 -1.265102 -0.729761 -0.092304 5 1 0 -2.221573 1.228626 0.230486 6 1 0 -0.119911 2.512847 0.151893 7 1 0 -0.119886 -2.512849 -0.151893 8 1 0 -2.221561 -1.228648 -0.230486 9 6 0 1.201804 -0.745987 0.202472 10 1 0 2.008713 -1.272526 -0.321393 11 1 0 1.438533 -0.843948 1.276278 12 6 0 1.201797 0.745999 -0.202472 13 1 0 1.438524 0.843962 -1.276279 14 1 0 2.008700 1.272546 0.321392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297504 5.0254144 2.6430736 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1132626485 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmincyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001397 0.000000 -0.000002 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418608016 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 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 0.001301715 -0.002746350 0.001189443 2 6 -0.001759870 0.000967764 -0.000032139 3 6 -0.001759995 -0.000967736 0.000032142 4 6 0.001301888 0.002746300 -0.001189413 5 1 -0.000188924 0.000494164 -0.000201987 6 1 0.000939092 -0.000383869 -0.000531928 7 1 0.000939155 0.000383877 0.000531932 8 1 -0.000188973 -0.000494174 0.000201966 9 6 -0.000713431 0.000844817 -0.000507513 10 1 -0.000366651 0.000383223 0.000023600 11 1 0.000788062 0.000561312 0.000213651 12 6 -0.000713473 -0.000844768 0.000507517 13 1 0.000788073 -0.000561316 -0.000213666 14 1 -0.000366666 -0.000383243 -0.000023603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746350 RMS 0.000952778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060217 RMS 0.000496784 Search for a local minimum. Step number 2 out of a maximum of 81 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= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5834D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05402 Eigenvalues --- 0.05905 0.09467 0.09519 0.09752 0.12182 Eigenvalues --- 0.13969 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21216 0.21999 0.28135 0.30901 0.31013 Eigenvalues --- 0.32241 0.32384 0.32887 0.33074 0.35139 Eigenvalues --- 0.35141 0.35176 0.35193 0.37442 0.53757 Eigenvalues --- 0.56296 RFO step: Lambda=-2.37773986D-04 EMin= 5.04969856D-03 Quartic linear search produced a step of 0.10541. Iteration 1 RMS(Cart)= 0.02042196 RMS(Int)= 0.00023860 Iteration 2 RMS(Cart)= 0.00026627 RMS(Int)= 0.00007476 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R2 2.78005 -0.00206 0.00128 -0.00561 -0.00426 2.77578 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R5 2.85563 0.00044 0.00186 0.00087 0.00270 2.85833 R6 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R8 2.85563 0.00044 0.00186 0.00087 0.00270 2.85833 R9 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R10 2.07249 0.00010 -0.00211 0.00060 -0.00151 2.07098 R11 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08328 R12 2.92145 -0.00141 0.00107 -0.00657 -0.00559 2.91586 R13 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08328 R14 2.07249 0.00010 -0.00211 0.00060 -0.00151 2.07098 A1 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A2 2.11137 -0.00052 -0.00263 -0.00274 -0.00536 2.10600 A3 2.06126 0.00059 0.00204 0.00426 0.00630 2.06756 A4 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10716 A5 2.11304 0.00010 -0.00155 -0.00219 -0.00389 2.10915 A6 2.05296 0.00099 0.00360 0.00779 0.01142 2.06437 A7 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10716 A8 2.11304 0.00010 -0.00155 -0.00219 -0.00389 2.10915 A9 2.05295 0.00099 0.00360 0.00779 0.01142 2.06437 A10 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A11 2.06126 0.00059 0.00204 0.00426 0.00630 2.06756 A12 2.11137 -0.00052 -0.00263 -0.00274 -0.00536 2.10600 A13 1.92267 0.00034 -0.00032 0.00657 0.00632 1.92899 A14 1.89224 0.00000 0.00081 -0.00157 -0.00068 1.89156 A15 1.97183 -0.00007 -0.00072 -0.00598 -0.00699 1.96484 A16 1.83822 0.00028 -0.00106 0.00589 0.00478 1.84301 A17 1.91583 -0.00041 0.00065 -0.00197 -0.00119 1.91464 A18 1.91816 -0.00011 0.00063 -0.00212 -0.00146 1.91670 A19 1.97183 -0.00007 -0.00072 -0.00598 -0.00699 1.96484 A20 1.89224 0.00000 0.00081 -0.00157 -0.00068 1.89156 A21 1.92267 0.00034 -0.00032 0.00657 0.00632 1.92899 A22 1.91816 -0.00011 0.00063 -0.00212 -0.00146 1.91670 A23 1.91583 -0.00041 0.00065 -0.00197 -0.00119 1.91464 A24 1.83822 0.00028 -0.00106 0.00589 0.00478 1.84301 D1 3.09480 0.00021 -0.00430 0.00946 0.00526 3.10006 D2 0.02629 0.00010 -0.00011 0.00963 0.00950 0.03579 D3 -0.01861 0.00000 -0.00106 -0.00006 -0.00105 -0.01966 D4 -3.08712 -0.00011 0.00314 0.00012 0.00319 -3.08393 D5 0.21023 -0.00020 0.00257 -0.00017 0.00240 0.21263 D6 -2.95876 -0.00001 -0.00058 0.00897 0.00839 -2.95036 D7 -2.95876 -0.00001 -0.00058 0.00897 0.00839 -2.95036 D8 0.15544 0.00017 -0.00372 0.01811 0.01439 0.16983 D9 -0.44831 -0.00024 -0.00419 -0.02741 -0.03158 -0.47988 D10 1.68217 -0.00042 -0.00329 -0.03515 -0.03847 1.64370 D11 -2.59792 0.00010 -0.00428 -0.02547 -0.02972 -2.62764 D12 2.76386 -0.00026 -0.00004 -0.02671 -0.02668 2.73718 D13 -1.38885 -0.00044 0.00086 -0.03445 -0.03357 -1.42242 D14 0.61424 0.00008 -0.00013 -0.02478 -0.02482 0.58942 D15 3.09480 0.00021 -0.00430 0.00946 0.00526 3.10006 D16 -0.01861 0.00000 -0.00106 -0.00006 -0.00105 -0.01966 D17 0.02629 0.00010 -0.00011 0.00963 0.00950 0.03579 D18 -3.08712 -0.00011 0.00313 0.00012 0.00319 -3.08393 D19 -2.59792 0.00010 -0.00428 -0.02547 -0.02972 -2.62764 D20 1.68217 -0.00042 -0.00329 -0.03515 -0.03847 1.64370 D21 -0.44831 -0.00024 -0.00419 -0.02741 -0.03158 -0.47988 D22 0.61424 0.00008 -0.00013 -0.02478 -0.02482 0.58942 D23 -1.38885 -0.00044 0.00086 -0.03445 -0.03357 -1.42242 D24 2.76386 -0.00026 -0.00004 -0.02671 -0.02668 2.73718 D25 0.62998 0.00007 0.00637 0.03378 0.04015 0.67013 D26 -1.48589 0.00019 0.00537 0.04138 0.04677 -1.43912 D27 2.78338 0.00015 0.00592 0.03660 0.04252 2.82589 D28 2.78338 0.00015 0.00592 0.03660 0.04252 2.82589 D29 0.66751 0.00027 0.00492 0.04420 0.04914 0.71664 D30 -1.34641 0.00022 0.00548 0.03943 0.04488 -1.30153 D31 -1.48589 0.00019 0.00537 0.04138 0.04677 -1.43912 D32 2.68142 0.00031 0.00437 0.04898 0.05339 2.73482 D33 0.66751 0.00027 0.00492 0.04420 0.04914 0.71664 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067078 0.001800 NO RMS Displacement 0.020467 0.001200 NO Predicted change in Energy=-1.320903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257935 0.727028 -0.104083 2 6 0 0.112436 1.425797 -0.080629 3 6 0 0.112437 -1.425797 0.080629 4 6 0 1.257936 -0.727027 0.104084 5 1 0 2.210756 1.228704 -0.257835 6 1 0 0.118589 2.507801 -0.196738 7 1 0 0.118591 -2.507802 0.196738 8 1 0 2.210757 -1.228702 0.257836 9 6 0 -1.206543 -0.743363 -0.206470 10 1 0 -2.027437 -1.266606 0.296899 11 1 0 -1.416030 -0.831669 -1.285201 12 6 0 -1.206544 0.743361 0.206470 13 1 0 -1.416031 0.831667 1.285201 14 1 0 -2.027438 1.266604 -0.296899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342012 0.000000 3 C 2.445596 2.856149 0.000000 4 C 1.468881 2.445596 1.342012 0.000000 5 H 1.087743 2.114993 3.400569 2.205388 0.000000 6 H 2.116093 1.088234 3.943370 3.442778 2.452955 7 H 3.442778 3.943370 1.088234 2.116093 4.306421 8 H 2.205388 3.400569 2.114993 1.087743 2.510928 9 C 2.871617 2.541809 1.512564 2.484022 3.945835 10 H 3.863811 3.459858 2.156659 3.334966 4.949402 11 H 3.312804 2.980496 2.134173 3.015155 4.295835 12 C 2.484022 1.512564 2.541809 2.871617 3.482682 13 H 3.015155 2.134173 2.980496 3.312804 3.961336 14 H 3.334966 2.156659 3.459858 3.863811 4.238544 6 7 8 9 10 6 H 0.000000 7 H 5.031013 0.000000 8 H 4.306421 2.452955 0.000000 9 C 3.510860 2.243168 3.482682 0.000000 10 H 4.369812 2.481136 4.238544 1.095916 0.000000 11 H 3.832998 2.713047 3.961336 1.102426 1.751008 12 C 2.243167 3.510860 3.945835 1.543006 2.173019 13 H 2.713047 3.832998 4.295835 2.179378 2.398606 14 H 2.481136 4.369812 4.949402 2.173019 2.601874 11 12 13 14 11 H 0.000000 12 C 2.179378 0.000000 13 H 3.061643 1.102426 0.000000 14 H 2.398606 1.095916 1.751008 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263897 0.728301 0.094768 2 6 0 -0.118397 1.426712 0.062370 3 6 0 -0.118399 -1.426712 -0.062370 4 6 0 -1.263897 -0.728300 -0.094768 5 1 0 -2.216717 1.231904 0.242085 6 1 0 -0.124550 2.510115 0.164618 7 1 0 -0.124552 -2.510114 -0.164618 8 1 0 -2.216719 -1.231902 -0.242085 9 6 0 1.200582 -0.740659 0.215969 10 1 0 2.021476 -1.270303 -0.280660 11 1 0 1.410069 -0.815148 1.295743 12 6 0 1.200582 0.740657 -0.215969 13 1 0 1.410070 0.815147 -1.295743 14 1 0 2.021477 1.270301 0.280660 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415442 5.0269352 2.6530603 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2653131591 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmincyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001356 0.000000 0.000003 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418798586 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 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 0.000603093 -0.001281632 0.000247710 2 6 -0.000972204 0.000334190 0.000304245 3 6 -0.000972143 -0.000334138 -0.000304245 4 6 0.000602993 0.001281603 -0.000247723 5 1 -0.000010812 -0.000048157 -0.000119212 6 1 -0.000000378 -0.000165005 -0.000299576 7 1 -0.000000383 0.000165006 0.000299573 8 1 -0.000010800 0.000048152 0.000119219 9 6 0.000491255 0.000201913 0.000565277 10 1 -0.000448996 -0.000178068 0.000158144 11 1 0.000338066 0.000338926 -0.000644216 12 6 0.000491227 -0.000201939 -0.000565267 13 1 0.000338068 -0.000338923 0.000644215 14 1 -0.000448985 0.000178071 -0.000158145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281632 RMS 0.000480805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033832 RMS 0.000247407 Search for a local minimum. Step number 3 out of a maximum of 81 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= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4016D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05908 0.09306 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16172 0.20719 Eigenvalues --- 0.21134 0.21999 0.28051 0.31001 0.31664 Eigenvalues --- 0.32384 0.32868 0.32887 0.34535 0.35141 Eigenvalues --- 0.35147 0.35176 0.35212 0.37846 0.53721 Eigenvalues --- 0.55693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54763793D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85843 -0.85843 Iteration 1 RMS(Cart)= 0.03202899 RMS(Int)= 0.00056391 Iteration 2 RMS(Cart)= 0.00063704 RMS(Int)= 0.00018107 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53604 0.00066 0.00185 0.00105 0.00299 2.53902 R2 2.77578 -0.00103 -0.00366 -0.00067 -0.00417 2.77161 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R5 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85820 R6 2.53604 0.00066 0.00185 0.00105 0.00299 2.53902 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R8 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85820 R9 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R10 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R11 2.08328 0.00054 -0.00247 0.00295 0.00049 2.08377 R12 2.91586 -0.00050 -0.00480 -0.00040 -0.00537 2.91049 R13 2.08328 0.00054 -0.00247 0.00295 0.00049 2.08377 R14 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 A1 2.10942 -0.00005 -0.00070 -0.00101 -0.00190 2.10753 A2 2.10600 0.00005 -0.00460 0.00160 -0.00292 2.10308 A3 2.06756 0.00000 0.00541 -0.00071 0.00479 2.07235 A4 2.10716 -0.00003 -0.00671 0.00360 -0.00290 2.10426 A5 2.10915 -0.00003 -0.00334 -0.00351 -0.00726 2.10189 A6 2.06437 0.00007 0.00980 0.00012 0.01011 2.07449 A7 2.10716 -0.00003 -0.00671 0.00360 -0.00290 2.10426 A8 2.10915 -0.00003 -0.00334 -0.00351 -0.00726 2.10189 A9 2.06437 0.00007 0.00980 0.00012 0.01012 2.07449 A10 2.10942 -0.00005 -0.00070 -0.00101 -0.00190 2.10753 A11 2.06756 0.00000 0.00541 -0.00071 0.00479 2.07235 A12 2.10600 0.00005 -0.00460 0.00160 -0.00292 2.10308 A13 1.92899 0.00000 0.00543 0.00086 0.00652 1.93551 A14 1.89156 0.00004 -0.00059 -0.00023 -0.00068 1.89089 A15 1.96484 0.00004 -0.00600 -0.00400 -0.01076 1.95408 A16 1.84301 0.00017 0.00411 0.00228 0.00628 1.84929 A17 1.91464 -0.00007 -0.00102 0.00309 0.00237 1.91701 A18 1.91670 -0.00017 -0.00126 -0.00166 -0.00283 1.91387 A19 1.96484 0.00004 -0.00600 -0.00400 -0.01076 1.95408 A20 1.89156 0.00004 -0.00059 -0.00023 -0.00068 1.89089 A21 1.92899 0.00000 0.00543 0.00086 0.00652 1.93551 A22 1.91670 -0.00017 -0.00126 -0.00166 -0.00283 1.91387 A23 1.91464 -0.00007 -0.00102 0.00309 0.00237 1.91701 A24 1.84301 0.00017 0.00411 0.00228 0.00628 1.84929 D1 3.10006 0.00002 0.00452 -0.00396 0.00063 3.10069 D2 0.03579 -0.00006 0.00815 -0.00724 0.00090 0.03669 D3 -0.01966 0.00002 -0.00090 0.00287 0.00201 -0.01765 D4 -3.08393 -0.00007 0.00274 -0.00041 0.00228 -3.08165 D5 0.21263 0.00007 0.00206 0.02011 0.02208 0.23472 D6 -2.95036 0.00008 0.00721 0.01345 0.02063 -2.92973 D7 -2.95036 0.00008 0.00721 0.01345 0.02063 -2.92973 D8 0.16983 0.00009 0.01235 0.00680 0.01918 0.18901 D9 -0.47988 -0.00007 -0.02711 -0.01548 -0.04248 -0.52236 D10 1.64370 -0.00023 -0.03302 -0.02032 -0.05336 1.59035 D11 -2.62764 0.00000 -0.02551 -0.01725 -0.04262 -2.67026 D12 2.73718 -0.00014 -0.02290 -0.01883 -0.04167 2.69551 D13 -1.42242 -0.00031 -0.02882 -0.02368 -0.05255 -1.47497 D14 0.58942 -0.00008 -0.02131 -0.02060 -0.04181 0.54761 D15 3.10006 0.00002 0.00452 -0.00396 0.00063 3.10069 D16 -0.01966 0.00002 -0.00090 0.00287 0.00201 -0.01765 D17 0.03579 -0.00006 0.00815 -0.00724 0.00090 0.03669 D18 -3.08393 -0.00007 0.00274 -0.00041 0.00228 -3.08165 D19 -2.62764 0.00000 -0.02551 -0.01725 -0.04262 -2.67026 D20 1.64370 -0.00023 -0.03302 -0.02032 -0.05336 1.59035 D21 -0.47988 -0.00007 -0.02711 -0.01548 -0.04248 -0.52236 D22 0.58942 -0.00008 -0.02131 -0.02060 -0.04181 0.54761 D23 -1.42242 -0.00031 -0.02882 -0.02368 -0.05255 -1.47497 D24 2.73718 -0.00014 -0.02290 -0.01883 -0.04167 2.69551 D25 0.67013 0.00012 0.03447 0.02677 0.06119 0.73132 D26 -1.43912 0.00017 0.04015 0.03089 0.07108 -1.36804 D27 2.82589 0.00010 0.03650 0.02732 0.06376 2.88965 D28 2.82589 0.00010 0.03650 0.02732 0.06376 2.88965 D29 0.71664 0.00014 0.04218 0.03145 0.07364 0.79029 D30 -1.30153 0.00007 0.03853 0.02788 0.06632 -1.23521 D31 -1.43912 0.00017 0.04015 0.03089 0.07108 -1.36804 D32 2.73482 0.00021 0.04584 0.03502 0.08097 2.81578 D33 0.71664 0.00014 0.04218 0.03145 0.07364 0.79029 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105839 0.001800 NO RMS Displacement 0.032153 0.001200 NO Predicted change in Energy=-9.270440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252161 0.723919 -0.117159 2 6 0 0.105438 1.423710 -0.093456 3 6 0 0.105439 -1.423710 0.093456 4 6 0 1.252162 -0.723918 0.117159 5 1 0 2.201731 1.225822 -0.289566 6 1 0 0.113052 2.503003 -0.229967 7 1 0 0.113055 -2.503003 0.229967 8 1 0 2.201732 -1.225820 0.289566 9 6 0 -1.204575 -0.737113 -0.222916 10 1 0 -2.045110 -1.265939 0.240891 11 1 0 -1.372992 -0.795545 -1.311094 12 6 0 -1.204576 0.737111 0.222916 13 1 0 -1.372993 0.795543 1.311094 14 1 0 -2.045111 1.265936 -0.240891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.443694 2.853548 0.000000 4 C 1.466675 2.443694 1.343594 0.000000 5 H 1.087802 2.114725 3.400171 2.206488 0.000000 6 H 2.115522 1.087918 3.940017 3.439634 2.448943 7 H 3.439634 3.940017 1.087918 2.115522 4.305417 8 H 2.206488 3.400171 2.114725 1.087802 2.519115 9 C 2.860306 2.530227 1.512497 2.480198 3.931981 10 H 3.867781 3.459892 2.161363 3.343815 4.952364 11 H 3.259705 2.931465 2.133802 2.989393 4.231794 12 C 2.480198 1.512497 2.530227 2.860307 3.479138 13 H 2.989393 2.133802 2.931465 3.259705 3.940292 14 H 3.343815 2.161363 3.459892 3.867781 4.247310 6 7 8 9 10 6 H 0.000000 7 H 5.027090 0.000000 8 H 4.305417 2.448943 0.000000 9 C 3.497791 2.249360 3.479138 0.000000 10 H 4.368557 2.487594 4.247310 1.096026 0.000000 11 H 3.775921 2.738360 3.940292 1.102683 1.755469 12 C 2.249360 3.497791 3.931982 1.540164 2.172333 13 H 2.738360 3.775921 4.231795 2.174991 2.418012 14 H 2.487594 4.368557 4.952364 2.172333 2.577306 11 12 13 14 11 H 0.000000 12 C 2.174991 0.000000 13 H 3.067154 1.102683 0.000000 14 H 2.418012 1.096026 1.755469 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260577 0.726076 0.102960 2 6 0 -0.113853 1.425267 0.065558 3 6 0 -0.113858 -1.425267 -0.065558 4 6 0 -1.260580 -0.726072 -0.102960 5 1 0 -2.210147 1.231259 0.265505 6 1 0 -0.121467 2.507027 0.180907 7 1 0 -0.121474 -2.507026 -0.180907 8 1 0 -2.210150 -1.231253 -0.265505 9 6 0 1.196158 -0.732607 0.237308 10 1 0 2.036692 -1.270415 -0.216054 11 1 0 1.364574 -0.769718 1.326422 12 6 0 1.196160 0.732604 -0.237308 13 1 0 1.364576 0.769714 -1.326422 14 1 0 2.036696 1.270409 0.216055 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529758 5.0397278 2.6714182 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5271542391 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmincyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002196 0.000000 0.000000 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418898340 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 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 -0.000203327 0.000504139 0.000098781 2 6 0.000402371 -0.000269045 0.000305216 3 6 0.000402504 0.000269067 -0.000305184 4 6 -0.000203503 -0.000504149 -0.000098798 5 1 0.000148648 -0.000381535 -0.000094771 6 1 -0.000468885 -0.000027885 -0.000110351 7 1 -0.000468916 0.000027885 0.000110342 8 1 0.000148682 0.000381533 0.000094775 9 6 0.000404425 -0.000129737 0.000859389 10 1 -0.000153876 -0.000229008 0.000064826 11 1 -0.000129343 0.000195343 -0.000523697 12 6 0.000404427 0.000129705 -0.000859402 13 1 -0.000129335 -0.000195335 0.000523698 14 1 -0.000153873 0.000229022 -0.000064825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859402 RMS 0.000335991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525542 RMS 0.000192065 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.98D-05 DEPred=-9.27D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0843D-01 8.0397D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17852 0.20517 Eigenvalues --- 0.21003 0.21999 0.27902 0.30978 0.31597 Eigenvalues --- 0.32384 0.32887 0.32920 0.35090 0.35141 Eigenvalues --- 0.35176 0.35183 0.35460 0.37396 0.53661 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.72758180D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19833 -0.49502 0.29669 Iteration 1 RMS(Cart)= 0.00254805 RMS(Int)= 0.00004323 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R2 2.77161 0.00007 0.00044 -0.00012 0.00028 2.77189 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R5 2.85820 -0.00026 -0.00083 0.00045 -0.00036 2.85784 R6 2.53902 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.85820 -0.00026 -0.00083 0.00045 -0.00036 2.85784 R9 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R10 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R11 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R12 2.91049 -0.00015 0.00059 -0.00131 -0.00068 2.90981 R13 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R14 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 A1 2.10753 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A2 2.10308 0.00043 0.00101 0.00160 0.00260 2.10568 A3 2.07235 -0.00039 -0.00092 -0.00133 -0.00226 2.07008 A4 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A5 2.10189 0.00001 -0.00028 0.00034 0.00015 2.10203 A6 2.07449 -0.00046 -0.00138 -0.00104 -0.00247 2.07201 A7 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A8 2.10189 0.00001 -0.00028 0.00034 0.00015 2.10203 A9 2.07449 -0.00046 -0.00138 -0.00104 -0.00247 2.07201 A10 2.10753 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A11 2.07235 -0.00039 -0.00092 -0.00133 -0.00226 2.07008 A12 2.10308 0.00043 0.00101 0.00160 0.00260 2.10568 A13 1.93551 -0.00006 -0.00058 0.00046 -0.00018 1.93533 A14 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A15 1.95408 0.00005 -0.00006 -0.00012 0.00000 1.95407 A16 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A17 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A18 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A19 1.95408 0.00005 -0.00006 -0.00012 0.00000 1.95407 A20 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.93551 -0.00006 -0.00058 0.00046 -0.00018 1.93533 A22 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A23 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A24 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 D1 3.10069 0.00001 -0.00144 0.00613 0.00469 3.10538 D2 0.03669 -0.00003 -0.00264 0.00149 -0.00114 0.03555 D3 -0.01765 -0.00002 0.00071 0.00063 0.00133 -0.01632 D4 -3.08165 -0.00006 -0.00049 -0.00401 -0.00450 -3.08615 D5 0.23472 0.00002 0.00367 -0.00210 0.00160 0.23631 D6 -2.92973 0.00006 0.00160 0.00335 0.00496 -2.92477 D7 -2.92973 0.00006 0.00160 0.00335 0.00496 -2.92477 D8 0.18901 0.00010 -0.00046 0.00879 0.00831 0.19732 D9 -0.52236 0.00006 0.00094 -0.00069 0.00023 -0.52213 D10 1.59035 -0.00008 0.00083 -0.00260 -0.00176 1.58858 D11 -2.67026 -0.00004 0.00037 -0.00153 -0.00119 -2.67145 D12 2.69551 -0.00003 -0.00035 -0.00535 -0.00570 2.68981 D13 -1.47497 -0.00017 -0.00046 -0.00726 -0.00770 -1.48267 D14 0.54761 -0.00012 -0.00093 -0.00618 -0.00713 0.54048 D15 3.10069 0.00001 -0.00144 0.00613 0.00469 3.10538 D16 -0.01765 -0.00002 0.00071 0.00063 0.00133 -0.01632 D17 0.03669 -0.00003 -0.00264 0.00149 -0.00114 0.03555 D18 -3.08165 -0.00006 -0.00049 -0.00401 -0.00450 -3.08615 D19 -2.67026 -0.00004 0.00037 -0.00153 -0.00119 -2.67145 D20 1.59035 -0.00008 0.00083 -0.00260 -0.00176 1.58858 D21 -0.52236 0.00006 0.00094 -0.00069 0.00023 -0.52213 D22 0.54761 -0.00012 -0.00093 -0.00618 -0.00713 0.54048 D23 -1.47497 -0.00017 -0.00046 -0.00726 -0.00770 -1.48267 D24 2.69551 -0.00003 -0.00035 -0.00535 -0.00570 2.68981 D25 0.73132 -0.00003 0.00022 -0.00003 0.00022 0.73154 D26 -1.36804 -0.00005 0.00022 0.00007 0.00028 -1.36776 D27 2.88965 -0.00002 0.00003 0.00081 0.00086 2.89051 D28 2.88965 -0.00002 0.00003 0.00081 0.00086 2.89051 D29 0.79029 -0.00004 0.00003 0.00090 0.00093 0.79121 D30 -1.23521 0.00000 -0.00016 0.00164 0.00150 -1.23371 D31 -1.36804 -0.00005 0.00022 0.00007 0.00028 -1.36776 D32 2.81578 -0.00007 0.00022 0.00016 0.00035 2.81614 D33 0.79029 -0.00004 0.00003 0.00090 0.00092 0.79121 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007216 0.001800 NO RMS Displacement 0.002550 0.001200 NO Predicted change in Energy=-7.211211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252512 0.724011 -0.117047 2 6 0 0.105808 1.423577 -0.092250 3 6 0 0.105809 -1.423577 0.092250 4 6 0 1.252512 -0.724010 0.117047 5 1 0 2.202842 1.223145 -0.293028 6 1 0 0.109798 2.502377 -0.232593 7 1 0 0.109801 -2.502377 0.232594 8 1 0 2.202844 -1.223143 0.293028 9 6 0 -1.203988 -0.736729 -0.223567 10 1 0 -2.044799 -1.267048 0.238632 11 1 0 -1.372467 -0.791726 -1.312653 12 6 0 -1.203989 0.736727 0.223567 13 1 0 -1.372468 0.791724 1.312653 14 1 0 -2.044800 1.267046 -0.238632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343479 0.000000 3 C 2.443535 2.853125 0.000000 4 C 1.466821 2.443535 1.343479 0.000000 5 H 1.087765 2.116138 3.398695 2.205154 0.000000 6 H 2.117010 1.087898 3.939372 3.440584 2.453756 7 H 3.440584 3.939372 1.087898 2.117010 4.305417 8 H 2.205154 3.398695 2.116138 1.087765 2.515510 9 C 2.859982 2.529768 1.512306 2.480035 3.930957 10 H 3.868214 3.460355 2.161260 3.343940 4.952392 11 H 3.258442 2.929547 2.135015 2.989840 4.228733 12 C 2.480035 1.512306 2.529768 2.859982 3.479938 13 H 2.989840 2.135015 2.929547 3.258442 3.942991 14 H 3.343940 2.161260 3.460355 3.868215 4.248218 6 7 8 9 10 6 H 0.000000 7 H 5.026327 0.000000 8 H 4.305417 2.453756 0.000000 9 C 3.495414 2.247585 3.479938 0.000000 10 H 4.367254 2.483621 4.248218 1.096280 0.000000 11 H 3.770246 2.740663 3.942991 1.103412 1.756259 12 C 2.247585 3.495414 3.930957 1.539806 2.173087 13 H 2.740663 3.770246 4.228733 2.173597 2.417456 14 H 2.483621 4.367254 4.952392 2.173087 2.578646 11 12 13 14 11 H 0.000000 12 C 2.173597 0.000000 13 H 3.065867 1.103412 0.000000 14 H 2.417456 1.096280 1.756259 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260631 0.726158 0.102891 2 6 0 -0.113927 1.425106 0.064443 3 6 0 -0.113929 -1.425106 -0.064443 4 6 0 -1.260632 -0.726157 -0.102891 5 1 0 -2.210962 1.228633 0.269095 6 1 0 -0.117918 2.506441 0.183700 7 1 0 -0.117921 -2.506441 -0.183700 8 1 0 -2.210963 -1.228630 -0.269095 9 6 0 1.195868 -0.732224 0.237906 10 1 0 2.036679 -1.271465 -0.213853 11 1 0 1.364348 -0.765951 1.327858 12 6 0 1.195869 0.732223 -0.237906 13 1 0 1.364349 0.765949 -1.327858 14 1 0 2.036681 1.271463 0.213853 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545949 5.0394505 2.6722067 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5391213925 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmincyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418910090 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 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 -0.000162231 0.000291203 -0.000133135 2 6 0.000188104 -0.000105545 0.000034590 3 6 0.000188144 0.000105549 -0.000034591 4 6 -0.000162275 -0.000291206 0.000133128 5 1 0.000051884 -0.000111220 -0.000009767 6 1 -0.000149153 -0.000003021 0.000011284 7 1 -0.000149163 0.000003022 -0.000011286 8 1 0.000051892 0.000111221 0.000009773 9 6 0.000105877 0.000005267 0.000039863 10 1 -0.000018588 -0.000077846 0.000017282 11 1 -0.000015893 -0.000015359 -0.000133786 12 6 0.000105883 -0.000005273 -0.000039863 13 1 -0.000015895 0.000015359 0.000133789 14 1 -0.000018584 0.000077850 -0.000017280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291206 RMS 0.000109553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151623 RMS 0.000064326 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.18D-05 DEPred=-7.21D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.3521D+00 7.2428D-02 Trust test= 1.63D+00 RLast= 2.41D-02 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06006 0.09206 0.09330 0.09682 0.12029 Eigenvalues --- 0.12769 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28082 0.30977 0.31629 Eigenvalues --- 0.32384 0.32409 0.32887 0.33340 0.35141 Eigenvalues --- 0.35141 0.35176 0.35214 0.37296 0.53660 Eigenvalues --- 0.56024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.28310088D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13291 0.02234 -0.33424 0.17898 Iteration 1 RMS(Cart)= 0.00225929 RMS(Int)= 0.00002047 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00002033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R2 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R5 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R6 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R7 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R8 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R9 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R10 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R11 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R12 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R13 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R14 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 A1 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A2 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A3 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A4 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A5 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A6 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A7 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A8 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A10 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A11 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A12 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A13 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A14 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A15 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A16 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A17 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A18 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A19 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A20 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A21 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A22 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A23 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A24 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 D1 3.10538 -0.00003 -0.00022 0.00001 -0.00021 3.10517 D2 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D3 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D4 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D5 0.23631 0.00007 0.00321 0.00063 0.00385 0.24016 D6 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D7 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D8 0.19732 0.00001 0.00151 0.00107 0.00258 0.19990 D9 -0.52213 -0.00001 -0.00091 -0.00101 -0.00193 -0.52405 D10 1.58858 0.00001 -0.00163 -0.00039 -0.00202 1.58657 D11 -2.67145 -0.00002 -0.00146 -0.00036 -0.00183 -2.67328 D12 2.68981 -0.00002 -0.00245 -0.00108 -0.00353 2.68628 D13 -1.48267 0.00000 -0.00317 -0.00046 -0.00362 -1.48629 D14 0.54048 -0.00003 -0.00300 -0.00043 -0.00344 0.53705 D15 3.10538 -0.00003 -0.00022 0.00001 -0.00021 3.10517 D16 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D17 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D18 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D19 -2.67145 -0.00002 -0.00146 -0.00036 -0.00183 -2.67328 D20 1.58858 0.00001 -0.00163 -0.00039 -0.00202 1.58657 D21 -0.52213 -0.00001 -0.00091 -0.00101 -0.00193 -0.52405 D22 0.54048 -0.00003 -0.00300 -0.00043 -0.00344 0.53705 D23 -1.48267 0.00000 -0.00317 -0.00046 -0.00362 -1.48629 D24 2.68981 -0.00002 -0.00245 -0.00108 -0.00353 2.68628 D25 0.73154 0.00005 0.00234 0.00139 0.00374 0.73528 D26 -1.36776 0.00003 0.00270 0.00091 0.00361 -1.36414 D27 2.89051 0.00001 0.00240 0.00073 0.00314 2.89365 D28 2.89051 0.00001 0.00240 0.00073 0.00314 2.89365 D29 0.79121 -0.00001 0.00276 0.00025 0.00301 0.79422 D30 -1.23371 -0.00003 0.00246 0.00006 0.00254 -1.23117 D31 -1.36776 0.00003 0.00270 0.00091 0.00361 -1.36414 D32 2.81614 0.00001 0.00306 0.00043 0.00348 2.81961 D33 0.79121 -0.00001 0.00276 0.00025 0.00301 0.79422 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006544 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-1.724956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252160 0.723934 -0.118335 2 6 0 0.105611 1.423474 -0.092502 3 6 0 0.105613 -1.423475 0.092502 4 6 0 1.252161 -0.723933 0.118335 5 1 0 2.202858 1.221651 -0.296298 6 1 0 0.107787 2.502065 -0.234343 7 1 0 0.107790 -2.502066 0.234343 8 1 0 2.202859 -1.221649 0.296299 9 6 0 -1.203500 -0.736310 -0.224850 10 1 0 -2.044976 -1.267662 0.235169 11 1 0 -1.370235 -0.789371 -1.314592 12 6 0 -1.203500 0.736308 0.224850 13 1 0 -1.370236 0.789370 1.314593 14 1 0 -2.044977 1.267660 -0.235169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343354 0.000000 3 C 2.443437 2.852954 0.000000 4 C 1.467082 2.443437 1.343354 0.000000 5 H 1.087759 2.116769 3.397983 2.204777 0.000000 6 H 2.117735 1.087880 3.939124 3.441081 2.456140 7 H 3.441081 3.939124 1.087880 2.117735 4.305456 8 H 2.204777 3.397983 2.116769 1.087759 2.514137 9 C 2.859007 2.529022 1.512178 2.479556 3.929629 10 H 3.868142 3.460434 2.160940 3.343711 4.952093 11 H 3.255470 2.927169 2.135446 2.989068 4.224705 12 C 2.479556 1.512178 2.529022 2.859007 3.480004 13 H 2.989068 2.135446 2.927169 3.255470 3.943202 14 H 3.343711 2.160940 3.460434 3.868142 4.248524 6 7 8 9 10 6 H 0.000000 7 H 5.026032 0.000000 8 H 4.305456 2.456140 0.000000 9 C 3.493800 2.246827 3.480004 0.000000 10 H 4.366426 2.481562 4.248524 1.096373 0.000000 11 H 3.766304 2.741730 3.943202 1.103701 1.756644 12 C 2.246827 3.493800 3.929629 1.539751 2.173495 13 H 2.741730 3.766304 4.224705 2.173794 2.419051 14 H 2.481562 4.366426 4.952093 2.173495 2.578580 11 12 13 14 11 H 0.000000 12 C 2.173794 0.000000 13 H 3.066763 1.103701 0.000000 14 H 2.419051 1.096373 1.756644 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260294 0.726138 0.103953 2 6 0 -0.113745 1.425029 0.064250 3 6 0 -0.113745 -1.425029 -0.064250 4 6 0 -1.260294 -0.726138 -0.103953 5 1 0 -2.210992 1.227286 0.272010 6 1 0 -0.115922 2.506221 0.184671 7 1 0 -0.115922 -2.506221 -0.184672 8 1 0 -2.210992 -1.227286 -0.272010 9 6 0 1.195367 -0.731704 0.239409 10 1 0 2.036843 -1.272076 -0.209980 11 1 0 1.362103 -0.763142 1.329990 12 6 0 1.195367 0.731704 -0.239409 13 1 0 1.362103 0.763142 -1.329990 14 1 0 2.036843 1.272076 0.209980 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548306 5.0408583 2.6736271 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574698846 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmincyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 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 -0.000030109 0.000092208 -0.000009989 2 6 0.000053596 0.000003570 -0.000023809 3 6 0.000053594 -0.000003571 0.000023810 4 6 -0.000030102 -0.000092208 0.000009989 5 1 0.000004129 -0.000007442 -0.000002054 6 1 -0.000000078 0.000007511 0.000005787 7 1 -0.000000078 -0.000007511 -0.000005787 8 1 0.000004127 0.000007442 0.000002054 9 6 -0.000044846 0.000043872 -0.000053644 10 1 0.000006971 -0.000006461 -0.000005915 11 1 0.000010335 0.000001082 0.000033978 12 6 -0.000044843 -0.000043870 0.000053643 13 1 0.000010335 -0.000001083 -0.000033977 14 1 0.000006970 0.000006460 0.000005915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092208 RMS 0.000031869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070904 RMS 0.000014027 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.72D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3521D+00 4.8332D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02346 0.03814 0.04228 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09584 0.12025 Eigenvalues --- 0.12289 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28064 0.30975 0.31661 Eigenvalues --- 0.32384 0.32887 0.32980 0.33235 0.35140 Eigenvalues --- 0.35141 0.35176 0.35215 0.38153 0.53656 Eigenvalues --- 0.55708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67986344D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25387 -0.28517 0.01606 0.05082 -0.03557 Iteration 1 RMS(Cart)= 0.00077669 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R2 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R5 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R6 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R9 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R12 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A3 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A4 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A5 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A6 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A7 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A8 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A11 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A12 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A13 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A14 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A15 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A16 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A23 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D2 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D3 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D4 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D5 0.24016 0.00000 0.00068 -0.00005 0.00063 0.24079 D6 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D7 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D8 0.19990 0.00000 0.00061 0.00007 0.00068 0.20058 D9 -0.52405 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D10 1.58657 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D11 -2.67328 -0.00001 -0.00083 -0.00023 -0.00106 -2.67434 D12 2.68628 0.00000 -0.00103 0.00007 -0.00096 2.68532 D13 -1.48629 0.00000 -0.00107 -0.00005 -0.00113 -1.48742 D14 0.53705 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D15 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D16 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D17 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D18 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D19 -2.67328 -0.00001 -0.00083 -0.00023 -0.00106 -2.67434 D20 1.58657 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D21 -0.52405 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D22 0.53705 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D23 -1.48629 0.00000 -0.00107 -0.00005 -0.00113 -1.48742 D24 2.68628 0.00000 -0.00103 0.00007 -0.00096 2.68532 D25 0.73528 0.00001 0.00144 0.00011 0.00154 0.73683 D26 -1.36414 0.00001 0.00149 0.00019 0.00168 -1.36246 D27 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D28 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D29 0.79422 0.00000 0.00136 0.00025 0.00161 0.79583 D30 -1.23117 0.00000 0.00118 0.00023 0.00141 -1.22977 D31 -1.36414 0.00001 0.00149 0.00019 0.00168 -1.36246 D32 2.81961 0.00000 0.00154 0.00027 0.00181 2.82143 D33 0.79422 0.00000 0.00136 0.00025 0.00161 0.79583 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002601 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-5.142049D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252008 0.723935 -0.118693 2 6 0 0.105476 1.423471 -0.092826 3 6 0 0.105478 -1.423471 0.092826 4 6 0 1.252009 -0.723934 0.118693 5 1 0 2.202707 1.221453 -0.297208 6 1 0 0.107510 2.502018 -0.235058 7 1 0 0.107512 -2.502019 0.235058 8 1 0 2.202709 -1.221452 0.297208 9 6 0 -1.203451 -0.736138 -0.225268 10 1 0 -2.045296 -1.267730 0.233793 11 1 0 -1.369249 -0.788494 -1.315135 12 6 0 -1.203452 0.736136 0.225268 13 1 0 -1.369250 0.788492 1.315135 14 1 0 -2.045297 1.267728 -0.233793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 2.852989 0.000000 4 C 1.467200 2.443486 1.343337 0.000000 5 H 1.087760 2.116828 3.397959 2.204843 0.000000 6 H 2.117781 1.087887 3.939160 3.441189 2.456331 7 H 3.441189 3.939160 1.087887 2.117781 4.305507 8 H 2.204843 3.397959 2.116828 1.087760 2.514183 9 C 2.858750 2.528783 1.512252 2.479464 3.929282 10 H 3.868228 3.460500 2.161007 3.343827 4.952123 11 H 3.254213 2.926029 2.135502 2.988481 4.223143 12 C 2.479464 1.512252 2.528783 2.858750 3.480005 13 H 2.988481 2.135502 2.926029 3.254213 3.942839 14 H 3.343827 2.161007 3.460500 3.868228 4.248730 6 7 8 9 10 6 H 0.000000 7 H 5.026072 0.000000 8 H 4.305507 2.456331 0.000000 9 C 3.493475 2.246967 3.480005 0.000000 10 H 4.366394 2.481542 4.248730 1.096371 0.000000 11 H 3.764951 2.742278 3.942839 1.103649 1.756669 12 C 2.246967 3.493475 3.929282 1.539666 2.173534 13 H 2.742278 3.764951 4.223143 2.173667 2.419585 14 H 2.481542 4.366394 4.952123 2.173534 2.578213 11 12 13 14 11 H 0.000000 12 C 2.173667 0.000000 13 H 3.066792 1.103649 0.000000 14 H 2.419585 1.096371 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726165 0.104181 2 6 0 -0.113664 1.425044 0.064320 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 -1.260196 -0.726165 -0.104181 5 1 0 -2.210896 1.227156 0.272704 6 1 0 -0.115699 2.506221 0.184940 7 1 0 -0.115699 -2.506221 -0.184940 8 1 0 -2.210896 -1.227156 -0.272704 9 6 0 1.195264 -0.731481 0.239954 10 1 0 2.037109 -1.272154 -0.208376 11 1 0 1.361062 -0.762017 1.330651 12 6 0 1.195264 0.731481 -0.239954 13 1 0 1.361062 0.762017 -1.330651 14 1 0 2.037109 1.272154 0.208376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411558 2.6739993 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609455045 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmincyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 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 -0.000007852 0.000016759 -0.000001027 2 6 0.000016795 0.000000052 0.000000798 3 6 0.000016794 -0.000000052 -0.000000799 4 6 -0.000007850 -0.000016759 0.000001027 5 1 0.000001288 -0.000002000 0.000001830 6 1 0.000001318 -0.000000250 0.000003149 7 1 0.000001319 0.000000250 -0.000003149 8 1 0.000001288 0.000002000 -0.000001830 9 6 -0.000018505 0.000010543 -0.000007277 10 1 0.000005597 0.000000658 -0.000001010 11 1 0.000001358 -0.000002029 0.000004253 12 6 -0.000018504 -0.000010543 0.000007278 13 1 0.000001357 0.000002029 -0.000004253 14 1 0.000005597 -0.000000658 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018505 RMS 0.000007592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012501 RMS 0.000003254 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.58D-08 DEPred=-5.14D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.22D-03 DXMaxT set to 8.04D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01333 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06012 0.08891 0.09322 0.09412 0.12022 Eigenvalues --- 0.12092 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28053 0.30974 0.31388 Eigenvalues --- 0.32334 0.32384 0.32887 0.33383 0.35040 Eigenvalues --- 0.35141 0.35162 0.35176 0.35460 0.53654 Eigenvalues --- 0.54564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07418 -0.08678 0.00899 -0.00364 0.00724 Iteration 1 RMS(Cart)= 0.00021312 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R2 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R5 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R9 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A3 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A4 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A5 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A6 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A7 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A8 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A11 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A12 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A13 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A16 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A23 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D2 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D3 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D4 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D5 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D6 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D7 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D8 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D9 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D10 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D11 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D12 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D13 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D14 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D15 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D16 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D17 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D18 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D19 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D20 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D21 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D22 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D23 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D24 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D25 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D26 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D27 2.89512 0.00000 -0.00040 -0.00004 -0.00043 2.89469 D28 2.89512 0.00000 -0.00040 -0.00004 -0.00043 2.89469 D29 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D30 -1.22977 0.00000 -0.00041 -0.00006 -0.00047 -1.23023 D31 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D32 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D33 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.797487D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5123 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7261 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.5487 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.8079 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4049 -DE/DX = 0.0 ! ! A6 A(6,2,12) 118.6676 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.8079 -DE/DX = 0.0 ! ! A8 A(4,3,9) 120.4049 -DE/DX = 0.0 ! ! A9 A(7,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7151 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.5487 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.7261 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.8645 -DE/DX = 0.0 ! ! A14 A(3,9,11) 108.4323 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9697 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9451 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5317 -DE/DX = 0.0 ! ! A19 A(2,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(2,12,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(2,12,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 177.9059 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 1.9341 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.917 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -176.8888 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 13.7962 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -167.3556 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -167.3556 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 11.4925 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -30.0857 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 90.8342 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -153.2283 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) 153.8573 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -85.2227 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 30.7147 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 177.9059 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.917 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) 1.9341 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) -176.8888 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -153.2283 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) 90.8342 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) -30.0857 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 30.7147 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -85.2227 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) 153.8573 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) 42.2171 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -78.0635 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 165.8783 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 165.8783 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5978 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -70.4604 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -78.0635 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 161.656 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 45.5978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252008 0.723935 -0.118693 2 6 0 0.105476 1.423471 -0.092826 3 6 0 0.105478 -1.423471 0.092826 4 6 0 1.252009 -0.723934 0.118693 5 1 0 2.202707 1.221453 -0.297208 6 1 0 0.107510 2.502018 -0.235058 7 1 0 0.107512 -2.502019 0.235058 8 1 0 2.202709 -1.221452 0.297208 9 6 0 -1.203451 -0.736138 -0.225268 10 1 0 -2.045296 -1.267730 0.233793 11 1 0 -1.369249 -0.788494 -1.315135 12 6 0 -1.203452 0.736136 0.225268 13 1 0 -1.369250 0.788492 1.315135 14 1 0 -2.045297 1.267728 -0.233793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 2.852989 0.000000 4 C 1.467200 2.443486 1.343337 0.000000 5 H 1.087760 2.116828 3.397959 2.204843 0.000000 6 H 2.117781 1.087887 3.939160 3.441189 2.456331 7 H 3.441189 3.939160 1.087887 2.117781 4.305507 8 H 2.204843 3.397959 2.116828 1.087760 2.514183 9 C 2.858750 2.528783 1.512252 2.479464 3.929282 10 H 3.868228 3.460500 2.161007 3.343827 4.952123 11 H 3.254213 2.926029 2.135502 2.988481 4.223143 12 C 2.479464 1.512252 2.528783 2.858750 3.480005 13 H 2.988481 2.135502 2.926029 3.254213 3.942839 14 H 3.343827 2.161007 3.460500 3.868228 4.248730 6 7 8 9 10 6 H 0.000000 7 H 5.026072 0.000000 8 H 4.305507 2.456331 0.000000 9 C 3.493475 2.246967 3.480005 0.000000 10 H 4.366394 2.481542 4.248730 1.096371 0.000000 11 H 3.764951 2.742278 3.942839 1.103649 1.756669 12 C 2.246967 3.493475 3.929282 1.539666 2.173534 13 H 2.742278 3.764951 4.223143 2.173667 2.419585 14 H 2.481542 4.366394 4.952123 2.173534 2.578213 11 12 13 14 11 H 0.000000 12 C 2.173667 0.000000 13 H 3.066792 1.103649 0.000000 14 H 2.419585 1.096371 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726165 0.104181 2 6 0 -0.113664 1.425044 0.064320 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 -1.260196 -0.726165 -0.104181 5 1 0 -2.210896 1.227156 0.272704 6 1 0 -0.115699 2.506221 0.184940 7 1 0 -0.115699 -2.506221 -0.184940 8 1 0 -2.210896 -1.227156 -0.272704 9 6 0 1.195264 -0.731481 0.239954 10 1 0 2.037109 -1.272154 -0.208376 11 1 0 1.361062 -0.762017 1.330651 12 6 0 1.195264 0.731481 -0.239954 13 1 0 1.361062 0.762017 -1.330651 14 1 0 2.037109 1.272154 0.208376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411558 2.6739993 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.665112 -0.032211 0.435981 0.361585 -0.035830 2 C 0.665112 4.934232 -0.039849 -0.032211 -0.050021 0.361438 3 C -0.032211 -0.039849 4.934232 0.665112 0.005827 0.000278 4 C 0.435981 -0.032211 0.665112 4.826546 -0.047882 0.005068 5 H 0.361585 -0.050021 0.005827 -0.047882 0.614979 -0.008026 6 H -0.035830 0.361438 0.000278 0.005068 -0.008026 0.600692 7 H 0.005068 0.000278 0.361438 -0.035830 -0.000167 0.000013 8 H -0.047882 0.005827 -0.050021 0.361585 -0.005102 -0.000167 9 C -0.027372 -0.028050 0.371965 -0.035436 -0.000093 0.003777 10 H 0.000777 0.003799 -0.029602 0.003142 0.000009 -0.000140 11 H 0.003809 0.001472 -0.041263 -0.007369 0.000007 0.000035 12 C -0.035436 0.371965 -0.028050 -0.027372 0.006482 -0.051529 13 H -0.007369 -0.041263 0.001472 0.003809 -0.000178 0.002543 14 H 0.003142 -0.029602 0.003799 0.000777 -0.000148 -0.004162 7 8 9 10 11 12 1 C 0.005068 -0.047882 -0.027372 0.000777 0.003809 -0.035436 2 C 0.000278 0.005827 -0.028050 0.003799 0.001472 0.371965 3 C 0.361438 -0.050021 0.371965 -0.029602 -0.041263 -0.028050 4 C -0.035830 0.361585 -0.035436 0.003142 -0.007369 -0.027372 5 H -0.000167 -0.005102 -0.000093 0.000009 0.000007 0.006482 6 H 0.000013 -0.000167 0.003777 -0.000140 0.000035 -0.051529 7 H 0.600692 -0.008026 -0.051529 -0.004162 0.002543 0.003777 8 H -0.008026 0.614979 0.006482 -0.000148 -0.000178 -0.000093 9 C -0.051529 0.006482 5.031065 0.364904 0.359874 0.372943 10 H -0.004162 -0.000148 0.364904 0.599606 -0.037742 -0.032908 11 H 0.002543 -0.000178 0.359874 -0.037742 0.606490 -0.036899 12 C 0.003777 -0.000093 0.372943 -0.032908 -0.036899 5.031065 13 H 0.000035 0.000007 -0.036899 -0.006978 0.006698 0.359874 14 H -0.000140 0.000009 -0.032908 -0.000081 -0.006978 0.364904 13 14 1 C -0.007369 0.003142 2 C -0.041263 -0.029602 3 C 0.001472 0.003799 4 C 0.003809 0.000777 5 H -0.000178 -0.000148 6 H 0.002543 -0.004162 7 H 0.000035 -0.000140 8 H 0.000007 0.000009 9 C -0.036899 -0.032908 10 H -0.006978 -0.000081 11 H 0.006698 -0.006978 12 C 0.359874 0.364904 13 H 0.606490 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.123125 4 C -0.115919 5 H 0.122730 6 H 0.126011 7 H 0.126011 8 H 0.122730 9 C -0.298724 10 H 0.139524 11 H 0.149503 12 C -0.298724 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C 0.002886 4 C 0.006810 9 C -0.009696 12 C -0.009696 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609455045D+02 E-N=-9.769113338573D+02 KE= 2.310703020155D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C6H8|AT3815|31-Oct -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,1.252007866,0.7239347168,-0.1186925 126|C,0.1054761694,1.4234709867,-0.0928257223|C,0.1054775526,-1.423471 1804,0.0928258813|C,1.2520085653,-0.7239337929,0.1186927146|H,2.202707 4818,1.2214533811,-0.2972077186|H,0.1075099617,2.5020184052,-0.2350579 519|H,0.1075123884,-2.5020185961,0.2350581153|H,2.2027086599,-1.221451 5301,0.297207959|C,-1.2034514746,-0.7361375014,-0.2252677932|H,-2.0452 956362,-1.2677299456,0.2337929194|H,-1.3692488196,-0.7884941009,-1.315 1352744|C,-1.2034522033,0.7361360306,0.2252678887|H,-1.3692496517,0.78 84924731,1.3151353615|H,-2.0452968599,1.2677276538,-0.2337928669||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.613e-009|RMSF=7. 592e-006|Dipole=-0.1485155,0.,0.|Quadrupole=1.1522419,0.8934622,-2.045 7041,0.0000001,0.0000002,-0.3573919|PG=C01 [X(C6H8)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:43:57 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmincyclohexadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.252007866,0.7239347168,-0.1186925126 C,0,0.1054761694,1.4234709867,-0.0928257223 C,0,0.1054775526,-1.4234711804,0.0928258813 C,0,1.2520085653,-0.7239337929,0.1186927146 H,0,2.2027074818,1.2214533811,-0.2972077186 H,0,0.1075099617,2.5020184052,-0.2350579519 H,0,0.1075123884,-2.5020185961,0.2350581153 H,0,2.2027086599,-1.2214515301,0.297207959 C,0,-1.2034514746,-0.7361375014,-0.2252677932 H,0,-2.0452956362,-1.2677299456,0.2337929194 H,0,-1.3692488196,-0.7884941009,-1.3151352744 C,0,-1.2034522033,0.7361360306,0.2252678887 H,0,-1.3692496517,0.7884924731,1.3151353615 H,0,-2.0452968599,1.2677276538,-0.2337928669 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0879 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5123 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0878 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7261 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.5487 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.8079 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4049 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 118.6676 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.8079 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 120.4049 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.7151 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 118.5487 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.7261 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 110.8645 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 108.4323 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 111.9048 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9697 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 110.8645 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5317 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 177.9059 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 1.9341 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.917 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) -176.8888 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 13.7962 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -167.3556 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -167.3556 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 11.4925 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,9) -30.0857 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,13) 90.8342 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,14) -153.2283 calculate D2E/DX2 analytically ! ! D12 D(6,2,12,9) 153.8573 calculate D2E/DX2 analytically ! ! D13 D(6,2,12,13) -85.2227 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,14) 30.7147 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 177.9059 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.917 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,1) 1.9341 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,8) -176.8888 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) -153.2283 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) 90.8342 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,12) -30.0857 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,10) 30.7147 calculate D2E/DX2 analytically ! ! D23 D(7,3,9,11) -85.2227 calculate D2E/DX2 analytically ! ! D24 D(7,3,9,12) 153.8573 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,2) 42.2171 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) -78.0635 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) 165.8783 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) 165.8783 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 45.5978 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -70.4604 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) -78.0635 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 161.656 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 45.5978 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252008 0.723935 -0.118693 2 6 0 0.105476 1.423471 -0.092826 3 6 0 0.105478 -1.423471 0.092826 4 6 0 1.252009 -0.723934 0.118693 5 1 0 2.202707 1.221453 -0.297208 6 1 0 0.107510 2.502018 -0.235058 7 1 0 0.107512 -2.502019 0.235058 8 1 0 2.202709 -1.221452 0.297208 9 6 0 -1.203451 -0.736138 -0.225268 10 1 0 -2.045296 -1.267730 0.233793 11 1 0 -1.369249 -0.788494 -1.315135 12 6 0 -1.203452 0.736136 0.225268 13 1 0 -1.369250 0.788492 1.315135 14 1 0 -2.045297 1.267728 -0.233793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 2.852989 0.000000 4 C 1.467200 2.443486 1.343337 0.000000 5 H 1.087760 2.116828 3.397959 2.204843 0.000000 6 H 2.117781 1.087887 3.939160 3.441189 2.456331 7 H 3.441189 3.939160 1.087887 2.117781 4.305507 8 H 2.204843 3.397959 2.116828 1.087760 2.514183 9 C 2.858750 2.528783 1.512252 2.479464 3.929282 10 H 3.868228 3.460500 2.161007 3.343827 4.952123 11 H 3.254213 2.926029 2.135502 2.988481 4.223143 12 C 2.479464 1.512252 2.528783 2.858750 3.480005 13 H 2.988481 2.135502 2.926029 3.254213 3.942839 14 H 3.343827 2.161007 3.460500 3.868228 4.248730 6 7 8 9 10 6 H 0.000000 7 H 5.026072 0.000000 8 H 4.305507 2.456331 0.000000 9 C 3.493475 2.246967 3.480005 0.000000 10 H 4.366394 2.481542 4.248730 1.096371 0.000000 11 H 3.764951 2.742278 3.942839 1.103649 1.756669 12 C 2.246967 3.493475 3.929282 1.539666 2.173534 13 H 2.742278 3.764951 4.223143 2.173667 2.419585 14 H 2.481542 4.366394 4.952123 2.173534 2.578213 11 12 13 14 11 H 0.000000 12 C 2.173667 0.000000 13 H 3.066792 1.103649 0.000000 14 H 2.419585 1.096371 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726165 0.104181 2 6 0 -0.113664 1.425044 0.064320 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 -1.260196 -0.726165 -0.104181 5 1 0 -2.210896 1.227156 0.272704 6 1 0 -0.115699 2.506221 0.184940 7 1 0 -0.115699 -2.506221 -0.184940 8 1 0 -2.210896 -1.227156 -0.272704 9 6 0 1.195264 -0.731481 0.239954 10 1 0 2.037109 -1.272154 -0.208376 11 1 0 1.361062 -0.762017 1.330651 12 6 0 1.195264 0.731481 -0.239954 13 1 0 1.361062 0.762017 -1.330651 14 1 0 2.037109 1.272154 0.208376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411558 2.6739993 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609455045 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815B3LYPmincyclohexadiene.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=17066918. 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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.42D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.665112 -0.032211 0.435981 0.361585 -0.035830 2 C 0.665112 4.934231 -0.039849 -0.032211 -0.050021 0.361438 3 C -0.032211 -0.039849 4.934231 0.665112 0.005827 0.000278 4 C 0.435981 -0.032211 0.665112 4.826546 -0.047882 0.005068 5 H 0.361585 -0.050021 0.005827 -0.047882 0.614979 -0.008026 6 H -0.035830 0.361438 0.000278 0.005068 -0.008026 0.600692 7 H 0.005068 0.000278 0.361438 -0.035830 -0.000167 0.000013 8 H -0.047882 0.005827 -0.050021 0.361585 -0.005102 -0.000167 9 C -0.027372 -0.028050 0.371965 -0.035436 -0.000093 0.003777 10 H 0.000777 0.003799 -0.029602 0.003142 0.000009 -0.000140 11 H 0.003809 0.001472 -0.041263 -0.007369 0.000007 0.000035 12 C -0.035436 0.371965 -0.028050 -0.027372 0.006482 -0.051529 13 H -0.007369 -0.041263 0.001472 0.003809 -0.000178 0.002543 14 H 0.003142 -0.029602 0.003799 0.000777 -0.000148 -0.004162 7 8 9 10 11 12 1 C 0.005068 -0.047882 -0.027372 0.000777 0.003809 -0.035436 2 C 0.000278 0.005827 -0.028050 0.003799 0.001472 0.371965 3 C 0.361438 -0.050021 0.371965 -0.029602 -0.041263 -0.028050 4 C -0.035830 0.361585 -0.035436 0.003142 -0.007369 -0.027372 5 H -0.000167 -0.005102 -0.000093 0.000009 0.000007 0.006482 6 H 0.000013 -0.000167 0.003777 -0.000140 0.000035 -0.051529 7 H 0.600692 -0.008026 -0.051529 -0.004162 0.002543 0.003777 8 H -0.008026 0.614979 0.006482 -0.000148 -0.000178 -0.000093 9 C -0.051529 0.006482 5.031065 0.364904 0.359874 0.372943 10 H -0.004162 -0.000148 0.364904 0.599606 -0.037742 -0.032908 11 H 0.002543 -0.000178 0.359874 -0.037742 0.606490 -0.036899 12 C 0.003777 -0.000093 0.372943 -0.032908 -0.036899 5.031065 13 H 0.000035 0.000007 -0.036899 -0.006978 0.006698 0.359874 14 H -0.000140 0.000009 -0.032908 -0.000081 -0.006978 0.364904 13 14 1 C -0.007369 0.003142 2 C -0.041263 -0.029602 3 C 0.001472 0.003799 4 C 0.003809 0.000777 5 H -0.000178 -0.000148 6 H 0.002543 -0.004162 7 H 0.000035 -0.000140 8 H 0.000007 0.000009 9 C -0.036899 -0.032908 10 H -0.006978 -0.000081 11 H 0.006698 -0.006978 12 C 0.359874 0.364904 13 H 0.606490 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.123125 4 C -0.115919 5 H 0.122729 6 H 0.126011 7 H 0.126011 8 H 0.122729 9 C -0.298724 10 H 0.139524 11 H 0.149503 12 C -0.298724 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C 0.002886 4 C 0.006810 9 C -0.009697 12 C -0.009697 APT charges: 1 1 C 0.000927 2 C -0.029413 3 C -0.029413 4 C 0.000927 5 H 0.001357 6 H -0.002467 7 H -0.002467 8 H 0.001357 9 C 0.103924 10 H -0.031001 11 H -0.043327 12 C 0.103924 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C -0.031880 3 C -0.031880 4 C 0.002284 9 C 0.029596 12 C 0.029596 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609455045D+02 E-N=-9.769113324488D+02 KE= 2.310703016288D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 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 --- -12.5876 -7.8224 -4.9407 0.0004 0.0008 0.0009 Low frequencies --- 189.1885 300.9962 480.9315 Diagonal vibrational polarizability: 0.9949455 1.1421448 3.9889890 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 -- 189.1885 300.9957 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 2 6 0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 3 6 0.02 0.01 -0.05 0.00 0.00 0.18 0.09 0.05 -0.05 4 6 0.02 0.01 -0.09 0.02 0.03 -0.13 0.11 0.11 0.04 5 1 0.04 -0.04 0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 6 1 0.06 -0.03 0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 7 1 0.06 0.03 -0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 8 1 0.04 0.04 -0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 9 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 10 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 11 1 -0.29 0.28 0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 12 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 13 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 14 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3754 572.5835 674.7484 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 0.21 0.03 0.03 0.05 -0.04 0.02 2 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 3 6 -0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 4 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 5 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 6 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 7 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 8 1 0.04 0.08 -0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 9 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 10 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 11 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 12 6 0.01 0.02 -0.01 -0.19 0.06 0.03 0.02 0.04 0.01 13 1 0.31 0.07 0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 14 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7740 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.02 -0.05 0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 3 6 0.02 -0.05 0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 0.09 0.06 0.02 0.01 0.04 -0.13 0.08 0.02 0.04 5 1 -0.13 0.06 -0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 6 1 0.07 -0.02 -0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 7 1 -0.07 -0.02 -0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 8 1 0.13 0.06 -0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 6 0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 10 1 0.13 -0.16 0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 11 1 -0.22 0.42 -0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 12 6 -0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 13 1 0.22 0.42 -0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 14 1 -0.13 -0.16 0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 938.2285 971.2258 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 2 6 0.08 -0.14 -0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 3 6 -0.08 -0.14 -0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 4 6 -0.05 0.04 -0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 5 1 0.18 0.24 0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 6 1 0.23 -0.15 -0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 7 1 -0.23 -0.15 -0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 8 1 -0.18 0.24 0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 9 6 0.15 0.05 0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 10 1 0.33 0.34 0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 11 1 0.13 0.16 0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 12 6 -0.15 0.05 0.03 0.03 -0.09 0.04 0.03 0.02 0.00 13 1 -0.13 0.16 0.03 0.05 -0.12 0.04 0.02 -0.08 -0.01 14 1 -0.33 0.34 0.04 0.11 -0.19 0.02 0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 989.2771 1012.6116 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 5 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 6 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 7 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 10 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 11 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 12 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 13 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 14 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 16 17 18 A A A Frequencies -- 1078.0505 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 3 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 4 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 5 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 6 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 7 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 8 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 9 6 0.06 0.13 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 10 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 11 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 12 6 0.06 -0.13 0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 13 1 0.21 -0.26 0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 14 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4661 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 3 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 4 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 5 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 6 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 7 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 8 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 9 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 10 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 11 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 12 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 13 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 14 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4021 1418.5327 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 2 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 3 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 4 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 5 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 6 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 7 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 8 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 9 6 0.05 0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 10 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 11 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 12 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 13 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 0.10 0.01 0.00 14 1 -0.12 0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4701 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 4 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 5 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 6 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 7 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 9 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 10 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 11 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 12 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 13 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 14 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2950 2979.8662 2991.0234 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 10 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 11 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 12 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 14 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6356 3075.9599 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 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 0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 6 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 7 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 9 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 10 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 0.02 -0.01 -0.01 11 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 12 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 13 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 14 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 2 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 3 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 4 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 5 1 0.35 -0.19 -0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 6 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 7 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 0.40 0.05 8 1 0.35 0.19 0.06 0.38 0.19 0.07 0.50 0.27 0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03714 358.00147 674.92208 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328043D-43 -43.484069 -100.125769 Total V=0 0.994787D+13 12.997730 29.928380 Vib (Bot) 0.110805D-55 -55.955441 -128.842165 Vib (Bot) 1 0.105820D+01 0.024568 0.056569 Vib (Bot) 2 0.631471D+00 -0.199647 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310962D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526358 1.211984 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 Vib (V=0) 2 0.130545D+01 0.115761 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007884 0.000016753 -0.000001021 2 6 0.000016823 0.000000033 0.000000797 3 6 0.000016823 -0.000000033 -0.000000798 4 6 -0.000007882 -0.000016753 0.000001021 5 1 0.000001289 -0.000001999 0.000001829 6 1 0.000001316 -0.000000250 0.000003148 7 1 0.000001316 0.000000250 -0.000003148 8 1 0.000001289 0.000001999 -0.000001829 9 6 -0.000018490 0.000010534 -0.000007276 10 1 0.000005591 0.000000657 -0.000001008 11 1 0.000001353 -0.000002027 0.000004251 12 6 -0.000018489 -0.000010533 0.000007277 13 1 0.000001353 0.000002027 -0.000004251 14 1 0.000005591 -0.000000657 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018490 RMS 0.000007593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012494 RMS 0.000003254 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018727 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R2 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R5 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R9 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A4 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A5 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A6 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A7 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A8 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A11 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A12 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A13 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A14 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A15 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D2 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D3 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D4 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D5 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D6 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D7 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D8 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D9 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D10 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D11 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D12 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D13 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D14 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D15 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D17 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D18 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D19 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D20 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D21 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D22 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D23 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D24 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D25 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D26 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D27 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D28 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D29 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D30 -1.22977 0.00000 0.00000 -0.00043 -0.00043 -1.23019 D31 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D32 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D33 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.704586D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5123 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7261 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.5487 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.8079 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4049 -DE/DX = 0.0 ! ! A6 A(6,2,12) 118.6676 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.8079 -DE/DX = 0.0 ! ! A8 A(4,3,9) 120.4049 -DE/DX = 0.0 ! ! A9 A(7,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7151 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.5487 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.7261 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.8645 -DE/DX = 0.0 ! ! A14 A(3,9,11) 108.4323 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9697 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9451 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5317 -DE/DX = 0.0 ! ! A19 A(2,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(2,12,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(2,12,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 177.9059 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 1.9341 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.917 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -176.8888 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 13.7962 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -167.3556 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -167.3556 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 11.4925 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -30.0857 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 90.8342 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -153.2283 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) 153.8573 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -85.2227 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 30.7147 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 177.9059 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.917 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) 1.9341 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) -176.8888 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -153.2283 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) 90.8342 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) -30.0857 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 30.7147 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -85.2227 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) 153.8573 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) 42.2171 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -78.0635 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 165.8783 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 165.8783 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5978 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -70.4604 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -78.0635 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 161.656 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 45.5978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C6H8|AT3815|31-Oct -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.252007866,0.7239347168,-0.118692 5126|C,0.1054761694,1.4234709867,-0.0928257223|C,0.1054775526,-1.42347 11804,0.0928258813|C,1.2520085653,-0.7239337929,0.1186927146|H,2.20270 74818,1.2214533811,-0.2972077186|H,0.1075099617,2.5020184052,-0.235057 9519|H,0.1075123884,-2.5020185961,0.2350581153|H,2.2027086599,-1.22145 15301,0.297207959|C,-1.2034514746,-0.7361375014,-0.2252677932|H,-2.045 2956362,-1.2677299456,0.2337929194|H,-1.3692488196,-0.7884941009,-1.31 51352744|C,-1.2034522033,0.7361360306,0.2252678887|H,-1.3692496517,0.7 884924731,1.3151353615|H,-2.0452968599,1.2677276538,-0.2337928669||Ver 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:45:42 2017.