Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7928. 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 20-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 2 Attempt 2\lb3714_ex2_cyclohexadiene_b3lyp_631g.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=101,11=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=101,11=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 -1.05263 0.387 0. C -1.04966 -1.10874 0.36942 H -0.24916 -1.62563 -0.19463 H -0.7931 0.50559 -1.07483 H -0.25426 0.90688 0.56419 H -0.78967 -1.22625 1.44418 C -3.52293 -1.09346 0.10404 H -4.48657 -1.57574 -0.0404 C -2.37133 -1.78241 0.13574 H -2.33605 -2.86313 0.02602 C -3.52594 0.36234 0.26491 H -4.49116 0.84056 0.4115 C -2.37695 1.05561 0.23359 H -2.34566 2.13631 0.34462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 estimate D2E/DX2 ! ! R2 R(1,4) 1.1121 estimate D2E/DX2 ! ! R3 R(1,5) 1.1072 estimate D2E/DX2 ! ! R4 R(1,13) 1.5018 estimate D2E/DX2 ! ! R5 R(2,3) 1.1073 estimate D2E/DX2 ! ! R6 R(2,6) 1.112 estimate D2E/DX2 ! ! R7 R(2,9) 1.5017 estimate D2E/DX2 ! ! R8 R(7,8) 1.0872 estimate D2E/DX2 ! ! R9 R(7,9) 1.3423 estimate D2E/DX2 ! ! R10 R(7,11) 1.4647 estimate D2E/DX2 ! ! R11 R(9,10) 1.0869 estimate D2E/DX2 ! ! R12 R(11,12) 1.0871 estimate D2E/DX2 ! ! R13 R(11,13) 1.3423 estimate D2E/DX2 ! ! R14 R(13,14) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.5624 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4061 estimate D2E/DX2 ! ! A3 A(2,1,13) 113.3671 estimate D2E/DX2 ! ! A4 A(4,1,5) 105.9104 estimate D2E/DX2 ! ! A5 A(4,1,13) 107.9782 estimate D2E/DX2 ! ! A6 A(5,1,13) 110.3368 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4163 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.5601 estimate D2E/DX2 ! ! A9 A(1,2,9) 113.3594 estimate D2E/DX2 ! ! A10 A(3,2,6) 105.9012 estimate D2E/DX2 ! ! A11 A(3,2,9) 110.339 estimate D2E/DX2 ! ! A12 A(6,2,9) 107.9847 estimate D2E/DX2 ! ! A13 A(8,7,9) 122.4029 estimate D2E/DX2 ! ! A14 A(8,7,11) 116.9793 estimate D2E/DX2 ! ! A15 A(9,7,11) 120.6178 estimate D2E/DX2 ! ! A16 A(2,9,7) 121.9025 estimate D2E/DX2 ! ! A17 A(2,9,10) 115.6711 estimate D2E/DX2 ! ! A18 A(7,9,10) 122.3994 estimate D2E/DX2 ! ! A19 A(7,11,12) 116.9919 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.5992 estimate D2E/DX2 ! ! A21 A(12,11,13) 122.4087 estimate D2E/DX2 ! ! A22 A(1,13,11) 121.905 estimate D2E/DX2 ! ! A23 A(1,13,14) 115.6703 estimate D2E/DX2 ! ! A24 A(11,13,14) 122.3994 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 35.6013 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 151.2929 estimate D2E/DX2 ! ! D3 D(4,1,2,9) -88.0178 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -80.0969 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 35.5947 estimate D2E/DX2 ! ! D6 D(5,1,2,9) 156.284 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 156.289 estimate D2E/DX2 ! ! D8 D(13,1,2,6) -88.0195 estimate D2E/DX2 ! ! D9 D(13,1,2,9) 32.6698 estimate D2E/DX2 ! ! D10 D(2,1,13,11) -23.4433 estimate D2E/DX2 ! ! D11 D(2,1,13,14) 158.3439 estimate D2E/DX2 ! ! D12 D(4,1,13,11) 98.1357 estimate D2E/DX2 ! ! D13 D(4,1,13,14) -80.0771 estimate D2E/DX2 ! ! D14 D(5,1,13,11) -146.5465 estimate D2E/DX2 ! ! D15 D(5,1,13,14) 35.2407 estimate D2E/DX2 ! ! D16 D(1,2,9,7) -23.4252 estimate D2E/DX2 ! ! D17 D(1,2,9,10) 158.4238 estimate D2E/DX2 ! ! D18 D(3,2,9,7) -146.5378 estimate D2E/DX2 ! ! D19 D(3,2,9,10) 35.3113 estimate D2E/DX2 ! ! D20 D(6,2,9,7) 98.1506 estimate D2E/DX2 ! ! D21 D(6,2,9,10) -80.0004 estimate D2E/DX2 ! ! D22 D(8,7,9,2) -178.4784 estimate D2E/DX2 ! ! D23 D(8,7,9,10) -0.4522 estimate D2E/DX2 ! ! D24 D(11,7,9,2) 1.5659 estimate D2E/DX2 ! ! D25 D(11,7,9,10) 179.5921 estimate D2E/DX2 ! ! D26 D(8,7,11,12) 10.8856 estimate D2E/DX2 ! ! D27 D(8,7,11,13) -169.3074 estimate D2E/DX2 ! ! D28 D(9,7,11,12) -169.1564 estimate D2E/DX2 ! ! D29 D(9,7,11,13) 10.6506 estimate D2E/DX2 ! ! D30 D(7,11,13,1) 1.5838 estimate D2E/DX2 ! ! D31 D(7,11,13,14) 179.6759 estimate D2E/DX2 ! ! D32 D(12,11,13,1) -178.6199 estimate D2E/DX2 ! ! D33 D(12,11,13,14) -0.5278 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 -1.052632 0.386997 0.000000 2 6 0 -1.049663 -1.108738 0.369421 3 1 0 -0.249158 -1.625625 -0.194632 4 1 0 -0.793097 0.505592 -1.074826 5 1 0 -0.254259 0.906878 0.564192 6 1 0 -0.789671 -1.226249 1.444175 7 6 0 -3.522931 -1.093463 0.104040 8 1 0 -4.486574 -1.575735 -0.040403 9 6 0 -2.371328 -1.782409 0.135740 10 1 0 -2.336049 -2.863133 0.026019 11 6 0 -3.525938 0.362341 0.264907 12 1 0 -4.491161 0.840559 0.411503 13 6 0 -2.376946 1.055607 0.233591 14 1 0 -2.345656 2.136307 0.344619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540683 0.000000 3 H 2.175799 1.107310 0.000000 4 H 1.112059 2.181224 2.369113 0.000000 5 H 1.107244 2.175617 2.643749 1.771371 0.000000 6 H 2.181136 1.111981 1.771255 3.056902 2.368811 7 C 2.881833 2.487512 3.330164 3.376195 3.859705 8 H 3.955491 3.492621 4.240515 4.363912 4.943824 9 C 2.542382 1.501745 2.153447 3.031704 3.449321 10 H 3.494450 2.202411 2.436232 3.865342 4.340099 11 C 2.487574 2.882175 3.860113 3.046937 3.330161 12 H 3.492640 3.955431 4.944093 3.999632 4.240171 13 C 1.501803 2.542542 3.449618 2.126746 2.153420 14 H 2.202444 3.494357 4.340303 2.661671 2.435908 6 7 8 9 10 6 H 0.000000 7 C 3.047016 0.000000 8 H 3.999150 1.087225 0.000000 9 C 2.126724 1.342327 2.132605 0.000000 10 H 2.661173 2.132254 2.507302 1.086852 0.000000 11 C 3.376603 1.464668 2.184531 2.439213 3.446242 12 H 4.363386 2.184592 2.458194 3.383740 4.302376 13 C 3.031802 2.438968 3.383720 2.839708 3.924447 14 H 3.864828 3.446051 4.302444 3.924363 5.009591 11 12 13 14 11 C 0.000000 12 H 1.087124 0.000000 13 C 1.342304 2.132558 0.000000 14 H 2.132223 2.507315 1.086839 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 -1.200606 -0.750158 -0.184701 2 6 0 -1.203566 0.745577 0.184720 3 1 0 -2.004067 1.262469 -0.379333 4 1 0 -1.460141 -0.868751 -1.259527 5 1 0 -1.998982 -1.270034 0.379491 6 1 0 -1.463557 0.863090 1.259474 7 6 0 1.269702 0.730287 -0.080661 8 1 0 2.233348 1.212553 -0.225104 9 6 0 0.118104 1.419240 -0.048961 10 1 0 0.082831 2.499964 -0.158682 11 6 0 1.272701 -0.725517 0.080206 12 1 0 2.237921 -1.203741 0.226802 13 6 0 0.123704 -1.418776 0.048890 14 1 0 0.092408 -2.499476 0.159918 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832996 5.0089266 2.6463941 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3756473282 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= 130 RedAO= T EigKep= 1.19D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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=37451866. 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) = -233.429430187 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) (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 -- -10.18684 -10.18664 -10.18109 -10.18108 -10.17852 Alpha occ. eigenvalues -- -10.17820 -0.83060 -0.73578 -0.73550 -0.61206 Alpha occ. eigenvalues -- -0.58415 -0.49927 -0.47745 -0.44010 -0.41909 Alpha occ. eigenvalues -- -0.40794 -0.38343 -0.36298 -0.32876 -0.31132 Alpha occ. eigenvalues -- -0.30106 -0.20366 Alpha virt. eigenvalues -- -0.01814 0.08763 0.09717 0.13405 0.13670 Alpha virt. eigenvalues -- 0.14998 0.16826 0.17456 0.19443 0.21571 Alpha virt. eigenvalues -- 0.23567 0.26159 0.26563 0.34495 0.42248 Alpha virt. eigenvalues -- 0.48020 0.49819 0.52715 0.54620 0.58279 Alpha virt. eigenvalues -- 0.58416 0.60336 0.60913 0.63562 0.64524 Alpha virt. eigenvalues -- 0.64562 0.65795 0.71065 0.72489 0.76088 Alpha virt. eigenvalues -- 0.81726 0.83141 0.83850 0.85368 0.85627 Alpha virt. eigenvalues -- 0.89060 0.89298 0.92081 0.92373 0.96389 Alpha virt. eigenvalues -- 1.01303 1.05670 1.06297 1.16472 1.22997 Alpha virt. eigenvalues -- 1.32082 1.33076 1.35695 1.40072 1.42431 Alpha virt. eigenvalues -- 1.51589 1.51745 1.69370 1.70033 1.76010 Alpha virt. eigenvalues -- 1.82007 1.82924 1.84975 1.86514 1.89478 Alpha virt. eigenvalues -- 1.90812 1.94806 1.99752 2.03439 2.03669 Alpha virt. eigenvalues -- 2.07045 2.12501 2.16724 2.17358 2.24270 Alpha virt. eigenvalues -- 2.30654 2.32138 2.34198 2.38924 2.40325 Alpha virt. eigenvalues -- 2.44495 2.45797 2.47209 2.48168 2.51562 Alpha virt. eigenvalues -- 2.51762 2.55681 2.60140 2.63319 2.67228 Alpha virt. eigenvalues -- 2.67667 2.71661 2.79376 2.81154 2.87743 Alpha virt. eigenvalues -- 2.89332 3.01408 3.04345 3.22577 3.25266 Alpha virt. eigenvalues -- 3.27060 3.27830 3.31354 3.43629 3.44087 Alpha virt. eigenvalues -- 3.52953 3.78542 4.14867 4.22846 4.31046 Alpha virt. eigenvalues -- 4.50180 4.53547 4.77638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938229 0.364063 -0.032323 0.369721 0.373157 -0.035465 2 C 0.364063 4.938255 0.373142 -0.035480 -0.032341 0.369708 3 H -0.032323 0.373142 0.635181 -0.010173 0.001410 -0.037965 4 H 0.369721 -0.035480 -0.010173 0.639817 -0.037937 0.006561 5 H 0.373157 -0.032341 0.001410 -0.037937 0.635155 -0.010171 6 H -0.035465 0.369708 -0.037965 0.006561 -0.010171 0.639822 7 C -0.027431 -0.036211 0.002588 0.003072 0.000812 -0.006019 8 H -0.000047 0.006192 -0.000150 0.000013 0.000009 -0.000179 9 C -0.029871 0.373213 -0.030271 0.001300 0.003590 -0.042259 10 H 0.004251 -0.053692 -0.005008 -0.000042 -0.000160 0.002084 11 C -0.036232 -0.027435 0.000812 -0.006001 0.002586 0.003079 12 H 0.006192 -0.000048 0.000009 -0.000179 -0.000150 0.000013 13 C 0.373223 -0.029849 0.003589 -0.042294 -0.030264 0.001298 14 H -0.053690 0.004249 -0.000160 0.002090 -0.005020 -0.000042 7 8 9 10 11 12 1 C -0.027431 -0.000047 -0.029871 0.004251 -0.036232 0.006192 2 C -0.036211 0.006192 0.373213 -0.053692 -0.027435 -0.000048 3 H 0.002588 -0.000150 -0.030271 -0.005008 0.000812 0.000009 4 H 0.003072 0.000013 0.001300 -0.000042 -0.006001 -0.000179 5 H 0.000812 0.000009 0.003590 -0.000160 0.002586 -0.000150 6 H -0.006019 -0.000179 -0.042259 0.002084 0.003079 0.000013 7 C 4.783351 0.371901 0.662786 -0.033482 0.430870 -0.047553 8 H 0.371901 0.647594 -0.047849 -0.008102 -0.047559 -0.006353 9 C 0.662786 -0.047849 4.889088 0.370929 -0.036863 0.006206 10 H -0.033482 -0.008102 0.370929 0.636371 0.005148 -0.000174 11 C 0.430870 -0.047559 -0.036863 0.005148 4.783316 0.371929 12 H -0.047553 -0.006353 0.006206 -0.000174 0.371929 0.647520 13 C -0.036854 0.006211 -0.038100 0.000292 0.662768 -0.047850 14 H 0.005150 -0.000175 0.000292 0.000012 -0.033485 -0.008099 13 14 1 C 0.373223 -0.053690 2 C -0.029849 0.004249 3 H 0.003589 -0.000160 4 H -0.042294 0.002090 5 H -0.030264 -0.005020 6 H 0.001298 -0.000042 7 C -0.036854 0.005150 8 H 0.006211 -0.000175 9 C -0.038100 0.000292 10 H 0.000292 0.000012 11 C 0.662768 -0.033485 12 H -0.047850 -0.008099 13 C 4.889126 0.370926 14 H 0.370926 0.636387 Mulliken charges: 1 1 C -0.213778 2 C -0.213767 3 H 0.099319 4 H 0.109531 5 H 0.099322 6 H 0.109536 7 C -0.072980 8 H 0.078493 9 C -0.082193 10 H 0.081572 11 C -0.072934 12 H 0.078537 13 C -0.082222 14 H 0.081564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004925 2 C -0.004912 7 C 0.005513 9 C -0.000621 11 C 0.005603 13 C -0.000658 Electronic spatial extent (au): = 510.9220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4430 Y= -0.0007 Z= 0.0021 Tot= 0.4430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1928 YY= -34.8019 ZZ= -38.5144 XY= 0.0010 XZ= 0.0035 YZ= -0.3841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6436 YY= 1.0345 ZZ= -2.6780 XY= 0.0010 XZ= 0.0035 YZ= -0.3841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4616 YYY= -0.0009 ZZZ= 0.0032 XYY= -0.7251 XXY= 0.0120 XXZ= 0.0109 XZZ= -2.9478 YZZ= -0.0077 YYZ= 0.0068 XYZ= -0.4211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.3475 YYYY= -299.2764 ZZZZ= -58.2757 XXXY= 0.0092 XXXZ= 0.0339 YYYX= -0.0160 YYYZ= -3.7153 ZZZX= -0.0001 ZZZY= 1.6337 XXYY= -104.1838 XXZZ= -65.2057 YYZZ= -66.7355 XXYZ= -2.9102 YYXZ= 0.0026 ZZXY= 0.0042 N-N= 2.183756473282D+02 E-N=-9.765662655572D+02 KE= 2.310802419709D+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 0.008642804 0.000085662 -0.004617240 2 6 0.008660937 -0.000045097 0.004509225 3 1 -0.004842706 0.002499783 0.004879129 4 1 -0.000645056 -0.000036496 0.005542728 5 1 -0.004811493 -0.002479349 -0.004878429 6 1 -0.000657186 0.000017656 -0.005494014 7 6 0.000910072 -0.000160055 -0.001477578 8 1 0.001810471 -0.003129869 0.000417380 9 6 -0.001492082 -0.004826472 -0.003727534 10 1 -0.004440868 -0.000885526 0.000351301 11 6 0.001054062 0.000083629 0.001586789 12 1 0.001727863 0.003161216 -0.000502806 13 6 -0.001476774 0.004833801 0.003779228 14 1 -0.004440042 0.000881117 -0.000368180 ------------------------------------------------------------------- Cartesian Forces: Max 0.008660937 RMS 0.003496197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007153186 RMS 0.002457387 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 0.03704 0.03851 0.05425 Eigenvalues --- 0.05796 0.09484 0.09545 0.09665 0.12226 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21196 0.21999 0.27761 0.31026 0.31654 Eigenvalues --- 0.32383 0.32391 0.32886 0.32894 0.35135 Eigenvalues --- 0.35147 0.35179 0.35181 0.35492 0.53753 Eigenvalues --- 0.55617 RFO step: Lambda=-2.22252003D-03 EMin= 5.33895779D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02484662 RMS(Int)= 0.00051733 Iteration 2 RMS(Cart)= 0.00053334 RMS(Int)= 0.00025206 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91147 0.00307 0.00000 0.00946 0.00928 2.92075 R2 2.10149 -0.00551 0.00000 -0.01690 -0.01690 2.08458 R3 2.09239 -0.00712 0.00000 -0.02150 -0.02150 2.07089 R4 2.83800 0.00558 0.00000 0.01650 0.01650 2.85449 R5 2.09251 -0.00715 0.00000 -0.02161 -0.02161 2.07091 R6 2.10134 -0.00547 0.00000 -0.01676 -0.01676 2.08458 R7 2.83789 0.00561 0.00000 0.01659 0.01659 2.85448 R8 2.05456 -0.00027 0.00000 -0.00077 -0.00077 2.05379 R9 2.53663 -0.00219 0.00000 -0.00346 -0.00340 2.53323 R10 2.76782 0.00384 0.00000 0.01172 0.01179 2.77962 R11 2.05385 0.00070 0.00000 0.00198 0.00198 2.05583 R12 2.05437 -0.00021 0.00000 -0.00060 -0.00060 2.05377 R13 2.53659 -0.00215 0.00000 -0.00340 -0.00333 2.53325 R14 2.05383 0.00071 0.00000 0.00201 0.00201 2.05584 A1 1.91222 0.00020 0.00000 0.00635 0.00633 1.91856 A2 1.90950 0.00074 0.00000 0.00670 0.00699 1.91649 A3 1.97863 0.00003 0.00000 -0.00599 -0.00649 1.97214 A4 1.84849 -0.00075 0.00000 -0.01024 -0.01031 1.83817 A5 1.88457 0.00047 0.00000 0.00605 0.00639 1.89096 A6 1.92574 -0.00074 0.00000 -0.00315 -0.00315 1.92259 A7 1.90967 0.00070 0.00000 0.00640 0.00670 1.91637 A8 1.91218 0.00021 0.00000 0.00652 0.00650 1.91868 A9 1.97850 0.00006 0.00000 -0.00583 -0.00635 1.97215 A10 1.84833 -0.00074 0.00000 -0.01011 -0.01019 1.83814 A11 1.92578 -0.00074 0.00000 -0.00312 -0.00311 1.92267 A12 1.88469 0.00044 0.00000 0.00587 0.00621 1.89090 A13 2.13633 -0.00451 0.00000 -0.02531 -0.02542 2.11091 A14 2.04167 0.00285 0.00000 0.02005 0.01993 2.06160 A15 2.10518 0.00166 0.00000 0.00528 0.00517 2.11035 A16 2.12760 -0.00200 0.00000 -0.01448 -0.01475 2.11285 A17 2.01884 0.00550 0.00000 0.03462 0.03440 2.05324 A18 2.13627 -0.00353 0.00000 -0.02122 -0.02135 2.11492 A19 2.04189 0.00280 0.00000 0.01985 0.01970 2.06159 A20 2.10485 0.00172 0.00000 0.00557 0.00545 2.11030 A21 2.13643 -0.00452 0.00000 -0.02532 -0.02546 2.11097 A22 2.12764 -0.00201 0.00000 -0.01455 -0.01482 2.11282 A23 2.01883 0.00550 0.00000 0.03461 0.03437 2.05320 A24 2.13627 -0.00351 0.00000 -0.02114 -0.02130 2.11497 D1 0.62136 0.00002 0.00000 0.04724 0.04730 0.66866 D2 2.64056 -0.00035 0.00000 0.04236 0.04252 2.68308 D3 -1.53620 0.00041 0.00000 0.05062 0.05083 -1.48537 D4 -1.39795 0.00040 0.00000 0.05219 0.05216 -1.34580 D5 0.62124 0.00003 0.00000 0.04732 0.04738 0.66862 D6 2.72767 0.00078 0.00000 0.05557 0.05569 2.78336 D7 2.72776 0.00079 0.00000 0.05550 0.05562 2.78338 D8 -1.53623 0.00042 0.00000 0.05063 0.05084 -1.48539 D9 0.57020 0.00118 0.00000 0.05888 0.05915 0.62935 D10 -0.40916 -0.00053 0.00000 -0.03880 -0.03875 -0.44791 D11 2.76362 0.00022 0.00000 -0.00008 0.00033 2.76395 D12 1.71279 0.00007 0.00000 -0.03035 -0.03043 1.68236 D13 -1.39761 0.00083 0.00000 0.00837 0.00865 -1.38896 D14 -2.55772 -0.00095 0.00000 -0.04084 -0.04083 -2.59855 D15 0.61507 -0.00020 0.00000 -0.00212 -0.00175 0.61331 D16 -0.40885 -0.00054 0.00000 -0.03866 -0.03860 -0.44744 D17 2.76502 0.00019 0.00000 -0.00133 -0.00094 2.76408 D18 -2.55757 -0.00094 0.00000 -0.04044 -0.04042 -2.59799 D19 0.61630 -0.00021 0.00000 -0.00312 -0.00276 0.61354 D20 1.71305 0.00009 0.00000 -0.03003 -0.03010 1.68296 D21 -1.39627 0.00082 0.00000 0.00730 0.00757 -1.38871 D22 -3.11504 0.00051 0.00000 0.02770 0.02712 -3.08792 D23 -0.00789 -0.00010 0.00000 -0.01111 -0.01084 -0.01874 D24 0.02733 -0.00014 0.00000 -0.00139 -0.00151 0.02583 D25 3.13447 -0.00075 0.00000 -0.04020 -0.03947 3.09501 D26 0.18999 -0.00066 0.00000 -0.03350 -0.03382 0.15617 D27 -2.95497 0.00002 0.00000 -0.00346 -0.00347 -2.95844 D28 -2.95234 -0.00004 0.00000 -0.00596 -0.00600 -2.95834 D29 0.18589 0.00063 0.00000 0.02408 0.02434 0.21023 D30 0.02764 -0.00014 0.00000 -0.00121 -0.00132 0.02632 D31 3.13594 -0.00078 0.00000 -0.04155 -0.04079 3.09515 D32 -3.11751 0.00058 0.00000 0.03059 0.02997 -3.08753 D33 -0.00921 -0.00006 0.00000 -0.00975 -0.00949 -0.01870 Item Value Threshold Converged? Maximum Force 0.007153 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.090500 0.001800 NO RMS Displacement 0.024971 0.001200 NO Predicted change in Energy=-1.163204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049130 0.386713 -0.011069 2 6 0 -1.046157 -1.108424 0.380609 3 1 0 -0.238913 -1.628811 -0.147125 4 1 0 -0.813877 0.494895 -1.083362 5 1 0 -0.243758 0.910336 0.516301 6 1 0 -0.810062 -1.215832 1.452793 7 6 0 -3.512195 -1.094467 0.086593 8 1 0 -4.466825 -1.593981 -0.056029 9 6 0 -2.367098 -1.790893 0.114090 10 1 0 -2.364075 -2.873983 0.011953 11 6 0 -3.515043 0.363217 0.283379 12 1 0 -4.471612 0.858982 0.426016 13 6 0 -2.372618 1.064046 0.255970 14 1 0 -2.373696 2.147130 0.358227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545592 0.000000 3 H 2.176534 1.095877 0.000000 4 H 1.103113 2.183528 2.391077 0.000000 5 H 1.095867 2.176613 2.624390 1.748299 0.000000 6 H 2.183620 1.103112 1.748285 3.059196 2.391298 7 C 2.875781 2.483543 3.324834 3.343020 3.858311 8 H 3.950418 3.482440 4.229036 4.331609 4.943021 9 C 2.548464 1.510523 2.150273 3.011845 3.459332 10 H 3.515928 2.233834 2.468212 3.866803 4.367056 11 C 2.483541 2.875862 3.858307 3.030118 3.324891 12 H 3.482450 3.950505 4.943009 3.973638 4.229130 13 C 1.510533 2.548462 3.459286 2.132467 2.150220 14 H 2.233813 3.515891 4.366968 2.690928 2.468053 6 7 8 9 10 6 H 0.000000 7 C 3.030306 0.000000 8 H 3.973846 1.086818 0.000000 9 C 2.132412 1.340527 2.115790 0.000000 10 H 2.690807 2.119063 2.462638 1.087900 0.000000 11 C 3.343329 1.470909 2.202659 2.446758 3.446428 12 H 4.331982 2.202646 2.499883 3.398251 4.306760 13 C 3.011945 2.446733 3.398257 2.858467 3.945591 14 H 3.866851 3.446435 4.306821 3.945589 5.033048 11 12 13 14 11 C 0.000000 12 H 1.086808 0.000000 13 C 1.340540 2.115831 0.000000 14 H 2.119109 2.462757 1.087901 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 -1.200917 -0.746577 -0.202180 2 6 0 -1.201812 0.745203 0.202106 3 1 0 -2.008393 1.271127 -0.321132 4 1 0 -1.436419 -0.845382 -1.275322 5 1 0 -2.006955 -1.273533 0.320837 6 1 0 -1.437659 0.843878 1.275183 7 6 0 1.264177 0.730361 -0.092277 8 1 0 2.219475 1.229758 -0.230779 9 6 0 0.120035 1.428093 -0.058782 10 1 0 0.118483 2.512010 -0.151772 11 6 0 1.265053 -0.728934 0.092196 12 1 0 2.220957 -1.227191 0.230542 13 6 0 0.121669 -1.427947 0.058993 14 1 0 0.121277 -2.511856 0.152104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0316398 5.0301139 2.6446361 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1914255180 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= 130 RedAO= T EigKep= 1.25D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_cyclohexadiene_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001352 0.000004 0.000681 Ang= -0.17 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=37451866. 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) = -233.430654946 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0101 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 0.000753240 -0.000971599 -0.000492326 2 6 0.000764373 0.000970573 0.000510694 3 1 0.000343696 0.000374575 0.000026431 4 1 -0.000751474 -0.000535039 0.000227889 5 1 0.000356702 -0.000382541 -0.000023509 6 1 -0.000747012 0.000542351 -0.000224832 7 6 -0.001368154 0.002763363 0.001165905 8 1 0.000192995 -0.000541738 -0.000197755 9 6 0.001791331 -0.000997405 -0.000084204 10 1 -0.000981843 0.000358696 -0.000528604 11 6 -0.001330386 -0.002769752 -0.001165308 12 1 0.000187998 0.000547316 0.000207323 13 6 0.001775152 0.001004853 0.000047648 14 1 -0.000986617 -0.000363653 0.000530647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769752 RMS 0.000968891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021027 RMS 0.000507446 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= -1.22D-03 DEPred=-1.16D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.0454D-01 6.5525D-01 Trust test= 1.05D+00 RLast= 2.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.01272 0.01478 0.01641 0.01993 Eigenvalues --- 0.02066 0.02348 0.03712 0.03913 0.05400 Eigenvalues --- 0.05886 0.09475 0.09524 0.09766 0.12185 Eigenvalues --- 0.13894 0.15958 0.15996 0.15997 0.20856 Eigenvalues --- 0.21240 0.21999 0.28098 0.30880 0.31016 Eigenvalues --- 0.32263 0.32387 0.32890 0.33109 0.35136 Eigenvalues --- 0.35148 0.35180 0.35192 0.37314 0.53750 Eigenvalues --- 0.56426 RFO step: Lambda=-2.38267050D-04 EMin= 5.06700364D-03 Quartic linear search produced a step of 0.11265. Iteration 1 RMS(Cart)= 0.02042444 RMS(Int)= 0.00023798 Iteration 2 RMS(Cart)= 0.00026602 RMS(Int)= 0.00007584 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92075 -0.00145 0.00105 -0.00690 -0.00594 2.91481 R2 2.08458 -0.00043 -0.00190 -0.00109 -0.00300 2.08158 R3 2.07089 0.00007 -0.00242 0.00073 -0.00169 2.06920 R4 2.85449 0.00053 0.00186 0.00102 0.00286 2.85735 R5 2.07091 0.00006 -0.00243 0.00071 -0.00172 2.06919 R6 2.08458 -0.00043 -0.00189 -0.00109 -0.00297 2.08161 R7 2.85448 0.00053 0.00187 0.00103 0.00287 2.85734 R8 2.05379 0.00011 -0.00009 0.00035 0.00026 2.05405 R9 2.53323 0.00113 -0.00038 0.00256 0.00222 2.53545 R10 2.77962 -0.00202 0.00133 -0.00562 -0.00423 2.77539 R11 2.05583 -0.00031 0.00022 -0.00102 -0.00080 2.05503 R12 2.05377 0.00011 -0.00007 0.00037 0.00030 2.05407 R13 2.53325 0.00111 -0.00038 0.00253 0.00219 2.53545 R14 2.05584 -0.00031 0.00023 -0.00103 -0.00080 2.05503 A1 1.91856 -0.00009 0.00071 -0.00199 -0.00124 1.91731 A2 1.91649 -0.00041 0.00079 -0.00196 -0.00104 1.91545 A3 1.97214 -0.00007 -0.00073 -0.00596 -0.00699 1.96515 A4 1.83817 0.00026 -0.00116 0.00557 0.00436 1.84253 A5 1.89096 0.00000 0.00072 -0.00146 -0.00066 1.89031 A6 1.92259 0.00034 -0.00035 0.00661 0.00633 1.92892 A7 1.91637 -0.00039 0.00075 -0.00185 -0.00097 1.91540 A8 1.91868 -0.00010 0.00073 -0.00205 -0.00129 1.91739 A9 1.97215 -0.00008 -0.00071 -0.00601 -0.00702 1.96513 A10 1.83814 0.00026 -0.00115 0.00557 0.00438 1.84252 A11 1.92267 0.00033 -0.00035 0.00649 0.00621 1.92888 A12 1.89090 0.00002 0.00070 -0.00133 -0.00055 1.89035 A13 2.11091 -0.00055 -0.00286 -0.00277 -0.00563 2.10528 A14 2.06160 0.00064 0.00224 0.00443 0.00668 2.06828 A15 2.11035 -0.00008 0.00058 -0.00144 -0.00092 2.10943 A16 2.11285 0.00011 -0.00166 -0.00200 -0.00382 2.10903 A17 2.05324 0.00102 0.00388 0.00774 0.01165 2.06489 A18 2.11492 -0.00113 -0.00241 -0.00579 -0.00814 2.10677 A19 2.06159 0.00064 0.00222 0.00444 0.00666 2.06825 A20 2.11030 -0.00007 0.00061 -0.00140 -0.00085 2.10945 A21 2.11097 -0.00056 -0.00287 -0.00281 -0.00568 2.10529 A22 2.11282 0.00011 -0.00167 -0.00198 -0.00381 2.10901 A23 2.05320 0.00103 0.00387 0.00780 0.01170 2.06490 A24 2.11497 -0.00114 -0.00240 -0.00582 -0.00818 2.10680 D1 0.66866 0.00026 0.00533 0.04367 0.04901 0.71767 D2 2.68308 0.00029 0.00479 0.04816 0.05301 2.73609 D3 -1.48537 0.00018 0.00573 0.04090 0.04666 -1.43871 D4 -1.34580 0.00023 0.00588 0.03920 0.04505 -1.30075 D5 0.66862 0.00026 0.00534 0.04370 0.04905 0.71767 D6 2.78336 0.00016 0.00627 0.03643 0.04270 2.82606 D7 2.78338 0.00015 0.00627 0.03632 0.04258 2.82595 D8 -1.48539 0.00018 0.00573 0.04082 0.04658 -1.43881 D9 0.62935 0.00007 0.00666 0.03355 0.04022 0.66957 D10 -0.44791 -0.00025 -0.00437 -0.02706 -0.03140 -0.47932 D11 2.76395 -0.00026 0.00004 -0.02676 -0.02665 2.73730 D12 1.68236 -0.00041 -0.00343 -0.03453 -0.03799 1.64437 D13 -1.38896 -0.00042 0.00097 -0.03423 -0.03323 -1.42219 D14 -2.59855 0.00008 -0.00460 -0.02518 -0.02975 -2.62829 D15 0.61331 0.00007 -0.00020 -0.02488 -0.02499 0.58832 D16 -0.44744 -0.00025 -0.00435 -0.02755 -0.03188 -0.47932 D17 2.76408 -0.00026 -0.00011 -0.02664 -0.02667 2.73741 D18 -2.59799 0.00008 -0.00455 -0.02568 -0.03020 -2.62819 D19 0.61354 0.00007 -0.00031 -0.02477 -0.02500 0.58854 D20 1.68296 -0.00042 -0.00339 -0.03505 -0.03847 1.64449 D21 -1.38871 -0.00043 0.00085 -0.03414 -0.03326 -1.42197 D22 -3.08792 -0.00011 0.00305 0.00039 0.00337 -3.08454 D23 -0.01874 -0.00001 -0.00122 -0.00001 -0.00116 -0.01989 D24 0.02583 0.00010 -0.00017 0.00991 0.00971 0.03553 D25 3.09501 0.00020 -0.00445 0.00951 0.00518 3.10018 D26 0.15617 0.00016 -0.00381 0.01815 0.01434 0.17051 D27 -2.95844 -0.00002 -0.00039 0.00886 0.00847 -2.94997 D28 -2.95834 -0.00002 -0.00068 0.00900 0.00832 -2.95002 D29 0.21023 -0.00020 0.00274 -0.00029 0.00246 0.21269 D30 0.02632 0.00009 -0.00015 0.00938 0.00920 0.03552 D31 3.09515 0.00020 -0.00459 0.00962 0.00514 3.10028 D32 -3.08753 -0.00012 0.00338 -0.00028 0.00302 -3.08451 D33 -0.01870 -0.00001 -0.00107 -0.00004 -0.00104 -0.01975 Item Value Threshold Converged? Maximum Force 0.002021 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.067595 0.001800 NO RMS Displacement 0.020469 0.001200 NO Predicted change in Energy=-1.343996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048420 0.382267 -0.021524 2 6 0 -1.045485 -1.103968 0.391085 3 1 0 -0.224347 -1.625734 -0.111356 4 1 0 -0.840127 0.471673 -1.099476 5 1 0 -0.229164 0.907252 0.480646 6 1 0 -0.836530 -1.192656 1.468980 7 6 0 -3.509253 -1.092582 0.081127 8 1 0 -4.460026 -1.596410 -0.072705 9 6 0 -2.362675 -1.788977 0.104650 10 1 0 -2.367161 -2.870247 -0.011275 11 6 0 -3.512054 0.361311 0.288925 12 1 0 -4.464770 0.861427 0.442910 13 6 0 -2.368202 1.062168 0.265169 14 1 0 -2.376843 2.143404 0.381190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542449 0.000000 3 H 2.172380 1.094967 0.000000 4 H 1.101527 2.178667 2.398892 0.000000 5 H 1.094972 2.172420 2.601251 1.749226 0.000000 6 H 2.178734 1.101538 1.749224 3.060551 2.399023 7 C 2.870786 2.483215 3.333453 3.311336 3.862374 8 H 3.944216 3.480904 4.235957 4.293588 4.947193 9 C 2.541158 1.512042 2.155401 2.979699 3.458741 10 H 3.509705 2.242423 2.480016 3.832029 4.368354 11 C 2.483205 2.870792 3.862330 3.013143 3.333493 12 H 3.480910 3.944233 4.947157 3.958396 4.236021 13 C 1.512046 2.541178 3.458715 2.132125 2.155438 14 H 2.242430 3.509707 4.368323 2.710822 2.480018 6 7 8 9 10 6 H 0.000000 7 C 3.013238 0.000000 8 H 3.958477 1.086958 0.000000 9 C 2.132161 1.341700 2.113628 0.000000 10 H 2.710774 2.114948 2.450820 1.087476 0.000000 11 C 3.311461 1.468671 2.205017 2.445152 3.441493 12 H 4.293740 2.205006 2.511344 3.399686 4.304839 13 C 2.979835 2.445162 3.399695 2.855665 3.942120 14 H 3.832121 3.441511 4.304868 3.942118 5.028998 11 12 13 14 11 C 0.000000 12 H 1.086965 0.000000 13 C 1.341701 2.113642 0.000000 14 H 2.114964 2.450859 1.087477 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 -1.200112 -0.740631 -0.215647 2 6 0 -1.200329 0.740292 0.215651 3 1 0 -2.020577 1.269823 -0.280075 4 1 0 -1.408675 -0.816075 -1.294614 5 1 0 -2.020261 -1.270424 0.279971 6 1 0 -1.409014 0.815771 1.294604 7 6 0 1.263383 0.728378 -0.094732 8 1 0 2.215047 1.232392 -0.242322 9 6 0 0.118064 1.426483 -0.062295 10 1 0 0.124486 2.509118 -0.164591 11 6 0 1.263587 -0.728021 0.094735 12 1 0 2.215416 -1.231750 0.242290 13 6 0 0.118473 -1.426463 0.062295 14 1 0 0.125178 -2.509089 0.164685 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0437963 5.0312015 2.6545903 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3436102228 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= 130 RedAO= T EigKep= 1.30D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_cyclohexadiene_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001357 -0.000004 0.000217 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=37451866. 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) = -233.430847786 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0101 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 -0.000500060 -0.000230493 0.000577848 2 6 -0.000497639 0.000228172 -0.000576506 3 1 0.000481220 -0.000197886 -0.000172919 4 1 -0.000330166 -0.000335024 -0.000685127 5 1 0.000475969 0.000197077 0.000173441 6 1 -0.000335611 0.000337434 0.000678444 7 6 -0.000593669 0.001314173 0.000236497 8 1 -0.000021328 0.000015413 -0.000120731 9 6 0.000982659 -0.000318229 0.000304844 10 1 -0.000015106 0.000117804 -0.000304619 11 6 -0.000598694 -0.001311722 -0.000241143 12 1 -0.000015766 -0.000015804 0.000122756 13 6 0.000984910 0.000317907 -0.000293476 14 1 -0.000016720 -0.000118822 0.000300690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314173 RMS 0.000489775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019643 RMS 0.000250872 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= -1.93D-04 DEPred=-1.34D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3977D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00248 0.01274 0.01471 0.01633 0.01986 Eigenvalues --- 0.02111 0.02344 0.03751 0.03971 0.05423 Eigenvalues --- 0.05898 0.09323 0.09448 0.09765 0.12122 Eigenvalues --- 0.15897 0.15951 0.15998 0.16077 0.20719 Eigenvalues --- 0.21164 0.21999 0.28041 0.31004 0.31649 Eigenvalues --- 0.32387 0.32857 0.32891 0.34610 0.35137 Eigenvalues --- 0.35149 0.35180 0.35227 0.37985 0.53713 Eigenvalues --- 0.55823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.56419037D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83483 -0.83483 Iteration 1 RMS(Cart)= 0.03167167 RMS(Int)= 0.00055240 Iteration 2 RMS(Cart)= 0.00062379 RMS(Int)= 0.00017698 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91481 -0.00048 -0.00496 -0.00034 -0.00547 2.90934 R2 2.08158 0.00058 -0.00250 0.00304 0.00053 2.08212 R3 2.06920 0.00053 -0.00141 0.00164 0.00023 2.06943 R4 2.85735 -0.00036 0.00239 -0.00235 -0.00003 2.85732 R5 2.06919 0.00053 -0.00144 0.00167 0.00024 2.06942 R6 2.08161 0.00057 -0.00248 0.00300 0.00051 2.08212 R7 2.85734 -0.00036 0.00240 -0.00234 -0.00001 2.85734 R8 2.05405 0.00003 0.00022 -0.00006 0.00016 2.05421 R9 2.53545 0.00069 0.00185 0.00106 0.00300 2.53845 R10 2.77539 -0.00102 -0.00353 -0.00073 -0.00411 2.77128 R11 2.05503 -0.00008 -0.00067 0.00016 -0.00051 2.05452 R12 2.05407 0.00002 0.00025 -0.00008 0.00017 2.05423 R13 2.53545 0.00069 0.00183 0.00107 0.00299 2.53844 R14 2.05503 -0.00009 -0.00067 0.00016 -0.00051 2.05452 A1 1.91731 -0.00017 -0.00104 -0.00171 -0.00267 1.91464 A2 1.91545 -0.00007 -0.00087 0.00303 0.00245 1.91790 A3 1.96515 0.00004 -0.00584 -0.00406 -0.01063 1.95452 A4 1.84253 0.00017 0.00364 0.00254 0.00608 1.84861 A5 1.89031 0.00004 -0.00055 -0.00037 -0.00078 1.88953 A6 1.92892 0.00000 0.00528 0.00093 0.00645 1.93537 A7 1.91540 -0.00007 -0.00081 0.00303 0.00251 1.91791 A8 1.91739 -0.00017 -0.00108 -0.00176 -0.00276 1.91464 A9 1.96513 0.00004 -0.00586 -0.00402 -0.01062 1.95451 A10 1.84252 0.00017 0.00366 0.00255 0.00610 1.84863 A11 1.92888 0.00000 0.00519 0.00107 0.00648 1.93536 A12 1.89035 0.00004 -0.00046 -0.00050 -0.00083 1.88952 A13 2.10528 0.00004 -0.00470 0.00147 -0.00314 2.10214 A14 2.06828 0.00001 0.00557 -0.00063 0.00503 2.07331 A15 2.10943 -0.00005 -0.00077 -0.00096 -0.00192 2.10751 A16 2.10903 -0.00003 -0.00319 -0.00355 -0.00713 2.10190 A17 2.06489 0.00008 0.00973 0.00031 0.01023 2.07512 A18 2.10677 -0.00005 -0.00680 0.00346 -0.00314 2.10363 A19 2.06825 0.00001 0.00556 -0.00060 0.00504 2.07329 A20 2.10945 -0.00005 -0.00071 -0.00100 -0.00190 2.10755 A21 2.10529 0.00004 -0.00474 0.00148 -0.00318 2.10212 A22 2.10901 -0.00002 -0.00318 -0.00355 -0.00713 2.10189 A23 2.06490 0.00008 0.00977 0.00029 0.01024 2.07514 A24 2.10680 -0.00005 -0.00683 0.00345 -0.00318 2.10362 D1 0.71767 0.00014 0.04091 0.03212 0.07305 0.79071 D2 2.73609 0.00021 0.04425 0.03591 0.08028 2.81636 D3 -1.43871 0.00017 0.03895 0.03135 0.07033 -1.36838 D4 -1.30075 0.00008 0.03761 0.02830 0.06583 -1.23492 D5 0.71767 0.00014 0.04095 0.03210 0.07306 0.79073 D6 2.82606 0.00010 0.03564 0.02753 0.06312 2.88917 D7 2.82595 0.00010 0.03554 0.02773 0.06321 2.88917 D8 -1.43881 0.00017 0.03888 0.03153 0.07044 -1.36837 D9 0.66957 0.00012 0.03358 0.02696 0.06050 0.73007 D10 -0.47932 -0.00007 -0.02622 -0.01586 -0.04198 -0.52129 D11 2.73730 -0.00014 -0.02225 -0.01878 -0.04096 2.69635 D12 1.64437 -0.00023 -0.03172 -0.02090 -0.05263 1.59174 D13 -1.42219 -0.00030 -0.02774 -0.02382 -0.05161 -1.47380 D14 -2.62829 0.00000 -0.02483 -0.01757 -0.04227 -2.67056 D15 0.58832 -0.00008 -0.02086 -0.02049 -0.04124 0.54708 D16 -0.47932 -0.00007 -0.02661 -0.01547 -0.04199 -0.52131 D17 2.73741 -0.00014 -0.02227 -0.01897 -0.04116 2.69625 D18 -2.62819 0.00000 -0.02521 -0.01730 -0.04238 -2.67057 D19 0.58854 -0.00008 -0.02087 -0.02080 -0.04156 0.54698 D20 1.64449 -0.00023 -0.03211 -0.02064 -0.05277 1.59171 D21 -1.42197 -0.00031 -0.02777 -0.02414 -0.05195 -1.47392 D22 -3.08454 -0.00007 0.00282 -0.00052 0.00225 -3.08229 D23 -0.01989 0.00002 -0.00097 0.00291 0.00199 -0.01791 D24 0.03553 -0.00006 0.00811 -0.00729 0.00080 0.03634 D25 3.10018 0.00002 0.00432 -0.00385 0.00054 3.10072 D26 0.17051 0.00009 0.01197 0.00674 0.01874 0.18925 D27 -2.94997 0.00008 0.00707 0.01337 0.02042 -2.92956 D28 -2.95002 0.00008 0.00695 0.01334 0.02026 -2.92975 D29 0.21269 0.00008 0.00205 0.01997 0.02194 0.23463 D30 0.03552 -0.00006 0.00768 -0.00687 0.00080 0.03632 D31 3.10028 0.00002 0.00429 -0.00403 0.00033 3.10062 D32 -3.08451 -0.00007 0.00252 -0.00008 0.00240 -3.08211 D33 -0.01975 0.00001 -0.00087 0.00277 0.00194 -0.01781 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.104862 0.001800 NO RMS Displacement 0.031793 0.001200 NO Predicted change in Energy=-9.230879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050275 0.376051 -0.037760 2 6 0 -1.047354 -1.097770 0.407298 3 1 0 -0.206755 -1.625123 -0.055865 4 1 0 -0.882578 0.436040 -1.125079 5 1 0 -0.211609 0.906658 0.425196 6 1 0 -0.879172 -1.157098 1.494579 7 6 0 -3.503585 -1.089509 0.068191 8 1 0 -4.451023 -1.593832 -0.104091 9 6 0 -2.355757 -1.786895 0.091945 10 1 0 -2.361961 -2.865530 -0.044173 11 6 0 -3.506351 0.358235 0.301956 12 1 0 -4.455720 0.858914 0.474301 13 6 0 -2.361260 1.060088 0.277910 14 1 0 -2.371658 2.138700 0.413940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539557 0.000000 3 H 2.171762 1.095092 0.000000 4 H 1.101809 2.174374 2.418335 0.000000 5 H 1.095095 2.171756 2.577083 1.753578 0.000000 6 H 2.174370 1.101810 1.753587 3.066057 2.418328 7 C 2.859689 2.479542 3.342358 3.258968 3.866424 8 H 3.930639 3.477436 4.244657 4.230437 4.950275 9 C 2.529712 1.512038 2.160145 2.931355 3.458852 10 H 3.496914 2.248776 2.486696 3.775883 4.367347 11 C 2.479523 2.859671 3.866404 2.987753 3.342347 12 H 3.477416 3.930657 4.950275 3.937536 4.244664 13 C 1.512031 2.529712 3.458852 2.131741 2.160147 14 H 2.248782 3.496937 4.367366 2.735872 2.486738 6 7 8 9 10 6 H 0.000000 7 C 2.987757 0.000000 8 H 3.937588 1.087043 0.000000 9 C 2.131743 1.343287 2.113255 0.000000 10 H 2.735902 2.114281 2.446424 1.087207 0.000000 11 C 3.258935 1.466498 2.206319 2.443268 3.438328 12 H 4.230481 2.206318 2.520024 3.399463 4.303966 13 C 2.931345 2.443287 3.399459 2.853056 3.938809 14 H 3.775922 3.438333 4.303941 3.938811 5.025165 11 12 13 14 11 C 0.000000 12 H 1.087053 0.000000 13 C 1.343283 2.113245 0.000000 14 H 2.114267 2.446387 1.087206 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 -1.195945 -0.732422 -0.236724 2 6 0 -1.195884 0.732529 0.236721 3 1 0 -2.035487 1.270398 -0.216039 4 1 0 -1.363886 -0.771063 -1.324974 5 1 0 -2.035610 -1.270208 0.216025 6 1 0 -1.363822 0.771176 1.324971 7 6 0 1.260286 0.725944 -0.102861 8 1 0 2.208705 1.231619 -0.265515 9 6 0 0.113849 1.425019 -0.065463 10 1 0 0.122181 2.506067 -0.180721 11 6 0 1.260202 -0.726048 0.102894 12 1 0 2.208594 -1.231846 0.265389 13 6 0 0.113716 -1.425031 0.065471 14 1 0 0.121985 -2.506088 0.180639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551292 5.0435673 2.6726651 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5994460406 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= 130 RedAO= T EigKep= 1.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_cyclohexadiene_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002169 -0.000002 0.000093 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=37451866. 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) = -233.430948178 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0101 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 -0.000411630 0.000184428 0.000859930 2 6 -0.000419519 -0.000184958 -0.000855825 3 1 0.000178562 -0.000231695 -0.000087682 4 1 0.000113060 -0.000212410 -0.000555193 5 1 0.000176687 0.000232035 0.000087747 6 1 0.000113965 0.000212826 0.000554398 7 6 0.000218924 -0.000458397 0.000105887 8 1 -0.000175978 0.000378150 -0.000092428 9 6 -0.000388920 0.000277283 0.000301999 10 1 0.000475465 0.000010793 -0.000114570 11 6 0.000197045 0.000464014 -0.000113060 12 1 -0.000168832 -0.000382656 0.000098490 13 6 -0.000386310 -0.000280888 -0.000305091 14 1 0.000477482 -0.000008526 0.000115397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859930 RMS 0.000339044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552863 RMS 0.000197292 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= -1.00D-04 DEPred=-9.23D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 9.0779D-01 7.9595D-01 Trust test= 1.09D+00 RLast= 2.65D-01 DXMaxT set to 7.96D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01278 0.01454 0.01630 0.01981 Eigenvalues --- 0.02107 0.02342 0.03807 0.04066 0.05453 Eigenvalues --- 0.05975 0.09127 0.09341 0.09724 0.12031 Eigenvalues --- 0.15949 0.15964 0.15997 0.17842 0.20519 Eigenvalues --- 0.21043 0.21999 0.27909 0.30981 0.31583 Eigenvalues --- 0.32387 0.32890 0.32921 0.35124 0.35140 Eigenvalues --- 0.35159 0.35180 0.35502 0.37611 0.53654 Eigenvalues --- 0.55756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.98246069D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21924 -0.52163 0.30239 Iteration 1 RMS(Cart)= 0.00297437 RMS(Int)= 0.00004217 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00004161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90934 -0.00012 0.00060 -0.00127 -0.00063 2.90871 R2 2.08212 0.00055 0.00102 0.00042 0.00144 2.08356 R3 2.06943 0.00029 0.00056 -0.00003 0.00053 2.06996 R4 2.85732 -0.00026 -0.00087 0.00048 -0.00038 2.85695 R5 2.06942 0.00029 0.00057 -0.00004 0.00053 2.06995 R6 2.08212 0.00055 0.00101 0.00043 0.00144 2.08356 R7 2.85734 -0.00026 -0.00087 0.00046 -0.00038 2.85695 R8 2.05421 -0.00001 -0.00004 0.00002 -0.00002 2.05419 R9 2.53845 -0.00005 -0.00001 -0.00012 -0.00016 2.53829 R10 2.77128 0.00005 0.00038 -0.00015 0.00019 2.77146 R11 2.05452 0.00000 0.00013 -0.00014 -0.00001 2.05451 R12 2.05423 -0.00001 -0.00005 0.00002 -0.00004 2.05420 R13 2.53844 -0.00004 -0.00001 -0.00011 -0.00015 2.53829 R14 2.05452 0.00000 0.00013 -0.00014 -0.00001 2.05451 A1 1.91464 -0.00019 -0.00021 -0.00213 -0.00237 1.91228 A2 1.91790 0.00007 0.00085 0.00042 0.00120 1.91911 A3 1.95452 0.00005 -0.00022 -0.00018 -0.00022 1.95430 A4 1.84861 0.00004 0.00001 0.00022 0.00026 1.84887 A5 1.88953 0.00009 0.00003 0.00110 0.00109 1.89062 A6 1.93537 -0.00005 -0.00050 0.00056 0.00000 1.93537 A7 1.91791 0.00007 0.00084 0.00042 0.00120 1.91911 A8 1.91464 -0.00019 -0.00021 -0.00213 -0.00237 1.91227 A9 1.95451 0.00005 -0.00021 -0.00018 -0.00021 1.95430 A10 1.84863 0.00003 0.00001 0.00021 0.00025 1.84888 A11 1.93536 -0.00006 -0.00046 0.00050 -0.00002 1.93534 A12 1.88952 0.00009 -0.00002 0.00116 0.00112 1.89064 A13 2.10214 0.00044 0.00101 0.00164 0.00264 2.10478 A14 2.07331 -0.00040 -0.00092 -0.00137 -0.00231 2.07100 A15 2.10751 -0.00003 -0.00014 -0.00016 -0.00028 2.10724 A16 2.10190 0.00001 -0.00041 0.00031 -0.00001 2.10189 A17 2.07512 -0.00046 -0.00128 -0.00106 -0.00239 2.07273 A18 2.10363 0.00046 0.00177 0.00104 0.00277 2.10640 A19 2.07329 -0.00040 -0.00091 -0.00137 -0.00230 2.07100 A20 2.10755 -0.00004 -0.00016 -0.00017 -0.00030 2.10725 A21 2.10212 0.00044 0.00102 0.00165 0.00266 2.10478 A22 2.10189 0.00001 -0.00041 0.00033 0.00001 2.10190 A23 2.07514 -0.00047 -0.00129 -0.00107 -0.00241 2.07273 A24 2.10362 0.00046 0.00178 0.00105 0.00277 2.10639 D1 0.79071 -0.00003 0.00119 0.00118 0.00237 0.79308 D2 2.81636 -0.00006 0.00157 0.00045 0.00199 2.81836 D3 -1.36838 -0.00005 0.00131 0.00036 0.00167 -1.36671 D4 -1.23492 0.00000 0.00081 0.00190 0.00273 -1.23219 D5 0.79073 -0.00003 0.00119 0.00117 0.00235 0.79309 D6 2.88917 -0.00002 0.00093 0.00108 0.00203 2.89120 D7 2.88917 -0.00002 0.00098 0.00100 0.00201 2.89117 D8 -1.36837 -0.00005 0.00136 0.00027 0.00163 -1.36673 D9 0.73007 -0.00003 0.00110 0.00018 0.00131 0.73138 D10 -0.52129 0.00006 0.00029 -0.00078 -0.00050 -0.52180 D11 2.69635 -0.00003 -0.00092 -0.00551 -0.00644 2.68990 D12 1.59174 -0.00010 -0.00005 -0.00282 -0.00286 1.58888 D13 -1.47380 -0.00018 -0.00127 -0.00755 -0.00880 -1.48260 D14 -2.67056 -0.00003 -0.00027 -0.00161 -0.00191 -2.67247 D15 0.54708 -0.00012 -0.00149 -0.00633 -0.00784 0.53924 D16 -0.52131 0.00006 0.00043 -0.00100 -0.00058 -0.52189 D17 2.69625 -0.00003 -0.00096 -0.00537 -0.00634 2.68991 D18 -2.67057 -0.00003 -0.00016 -0.00178 -0.00197 -2.67254 D19 0.54698 -0.00012 -0.00155 -0.00615 -0.00773 0.53925 D20 1.59171 -0.00010 0.00006 -0.00299 -0.00292 1.58880 D21 -1.47392 -0.00018 -0.00133 -0.00736 -0.00868 -1.48260 D22 -3.08229 -0.00006 -0.00053 -0.00373 -0.00425 -3.08654 D23 -0.01791 -0.00001 0.00079 0.00062 0.00139 -0.01652 D24 0.03634 -0.00003 -0.00276 0.00174 -0.00101 0.03533 D25 3.10072 0.00001 -0.00145 0.00609 0.00464 3.10536 D26 0.18925 0.00010 -0.00023 0.00882 0.00858 0.19783 D27 -2.92956 0.00006 0.00191 0.00322 0.00514 -2.92441 D28 -2.92975 0.00006 0.00193 0.00340 0.00533 -2.92442 D29 0.23463 0.00002 0.00407 -0.00220 0.00190 0.23652 D30 0.03632 -0.00003 -0.00261 0.00152 -0.00108 0.03524 D31 3.10062 0.00001 -0.00148 0.00623 0.00474 3.10536 D32 -3.08211 -0.00007 -0.00039 -0.00413 -0.00452 -3.08663 D33 -0.01781 -0.00002 0.00074 0.00058 0.00130 -0.01651 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.008529 0.001800 NO RMS Displacement 0.002977 0.001200 NO Predicted change in Energy=-7.517874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050888 0.375598 -0.038693 2 6 0 -1.047988 -1.097311 0.408227 3 1 0 -0.206716 -1.626191 -0.052627 4 1 0 -0.883929 0.431527 -1.127114 5 1 0 -0.211573 0.907731 0.421993 6 1 0 -0.880595 -1.152585 1.496618 7 6 0 -3.503812 -1.089537 0.068045 8 1 0 -4.452055 -1.591018 -0.107996 9 6 0 -2.355989 -1.786736 0.092840 10 1 0 -2.358505 -2.864852 -0.047394 11 6 0 -3.506592 0.358270 0.302030 12 1 0 -4.456733 0.856063 0.478318 13 6 0 -2.361499 1.059935 0.276929 14 1 0 -2.368183 2.138033 0.417169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539223 0.000000 3 H 2.172552 1.095371 0.000000 4 H 1.102572 2.172909 2.418128 0.000000 5 H 1.095375 2.172550 2.577993 1.754584 0.000000 6 H 2.172906 1.102574 1.754587 3.064864 2.418121 7 C 2.859170 2.479286 3.342664 3.256659 3.866936 8 H 3.929417 3.478204 4.245845 4.226205 4.950386 9 C 2.529086 1.511834 2.160164 2.928470 3.459337 10 H 3.494346 2.247053 2.482842 3.769122 4.366007 11 C 2.479289 2.859148 3.866917 2.987671 3.342670 12 H 3.478207 3.929392 4.950366 3.939869 4.245847 13 C 1.511832 2.529084 3.459331 2.132943 2.160183 14 H 2.247055 3.494346 4.366009 2.738610 2.482868 6 7 8 9 10 6 H 0.000000 7 C 2.987652 0.000000 8 H 3.939839 1.087031 0.000000 9 C 2.132962 1.343204 2.114741 0.000000 10 H 2.738622 2.115844 2.451383 1.087201 0.000000 11 C 3.256621 1.466596 2.204937 2.443092 3.439290 12 H 4.226152 2.204936 2.516344 3.397955 4.303968 13 C 2.928475 2.443101 3.397962 2.852623 3.938166 14 H 3.769124 3.439295 4.303968 3.938166 5.024418 11 12 13 14 11 C 0.000000 12 H 1.087034 0.000000 13 C 1.343205 2.114740 0.000000 14 H 2.115842 2.451373 1.087201 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 -1.195692 -0.731747 -0.237689 2 6 0 -1.195387 0.732223 0.237706 3 1 0 -2.035572 1.271740 -0.212682 4 1 0 -1.362887 -0.766203 -1.326966 5 1 0 -2.036096 -1.270914 0.212717 6 1 0 -1.362544 0.766741 1.326988 7 6 0 1.260379 0.725788 -0.102928 8 1 0 2.209676 1.228556 -0.269354 9 6 0 0.114056 1.424831 -0.064449 10 1 0 0.118868 2.505455 -0.183753 11 6 0 1.260080 -0.726287 0.102940 12 1 0 2.209170 -1.229437 0.269402 13 6 0 0.113483 -1.424880 0.064409 14 1 0 0.117871 -2.505506 0.183718 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568343 5.0435220 2.6737630 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6145504750 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= 130 RedAO= T EigKep= 1.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_cyclohexadiene_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000201 -0.000001 0.000078 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.430960630 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0101 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 -0.000107867 0.000016760 0.000041824 2 6 -0.000108262 -0.000017424 -0.000045608 3 1 0.000026596 -0.000078669 -0.000023525 4 1 0.000016737 0.000006419 -0.000142777 5 1 0.000022836 0.000079376 0.000023421 6 1 0.000014683 -0.000007550 0.000140785 7 6 0.000172422 -0.000289145 -0.000132521 8 1 -0.000061614 0.000114169 -0.000010870 9 6 -0.000196659 0.000110146 0.000038785 10 1 0.000154539 -0.000002802 0.000010139 11 6 0.000168213 0.000292358 0.000132117 12 1 -0.000059948 -0.000114698 0.000008885 13 6 -0.000196449 -0.000112381 -0.000029376 14 1 0.000154773 0.000003440 -0.000011279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292358 RMS 0.000112522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158079 RMS 0.000066235 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= -1.25D-05 DEPred=-7.52D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 1.3386D+00 8.0088D-02 Trust test= 1.66D+00 RLast= 2.67D-02 DXMaxT set to 7.96D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01277 0.01337 0.01632 0.01980 Eigenvalues --- 0.02209 0.02344 0.03807 0.04193 0.05458 Eigenvalues --- 0.05997 0.09150 0.09336 0.09704 0.12032 Eigenvalues --- 0.12655 0.15957 0.15979 0.15998 0.20518 Eigenvalues --- 0.20980 0.21999 0.28088 0.30980 0.31614 Eigenvalues --- 0.32387 0.32420 0.32890 0.33447 0.35137 Eigenvalues --- 0.35149 0.35180 0.35222 0.37291 0.53652 Eigenvalues --- 0.56217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.75199830D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14292 0.00920 -0.32711 0.17499 Iteration 1 RMS(Cart)= 0.00232073 RMS(Int)= 0.00002005 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00001990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90871 0.00006 0.00012 -0.00019 -0.00005 2.90866 R2 2.08356 0.00014 0.00081 -0.00023 0.00058 2.08414 R3 2.06996 0.00007 0.00041 -0.00021 0.00020 2.07015 R4 2.85695 -0.00008 -0.00056 0.00032 -0.00023 2.85672 R5 2.06995 0.00007 0.00041 -0.00021 0.00020 2.07015 R6 2.08356 0.00014 0.00080 -0.00023 0.00057 2.08414 R7 2.85695 -0.00008 -0.00056 0.00031 -0.00024 2.85672 R8 2.05419 0.00000 -0.00002 0.00004 0.00001 2.05420 R9 2.53829 -0.00012 0.00005 -0.00026 -0.00023 2.53806 R10 2.77146 0.00014 0.00014 0.00036 0.00048 2.77195 R11 2.05451 0.00000 0.00006 -0.00008 -0.00002 2.05450 R12 2.05420 0.00000 -0.00003 0.00004 0.00001 2.05420 R13 2.53829 -0.00012 0.00005 -0.00027 -0.00023 2.53806 R14 2.05451 0.00000 0.00006 -0.00008 -0.00002 2.05450 A1 1.91228 0.00001 -0.00053 0.00049 -0.00005 1.91222 A2 1.91911 0.00003 0.00073 -0.00018 0.00052 1.91963 A3 1.95430 -0.00001 -0.00043 -0.00038 -0.00072 1.95358 A4 1.84887 0.00000 0.00020 -0.00002 0.00019 1.84906 A5 1.89062 0.00002 0.00015 0.00034 0.00048 1.89110 A6 1.93537 -0.00005 -0.00013 -0.00021 -0.00036 1.93501 A7 1.91911 0.00003 0.00072 -0.00017 0.00052 1.91963 A8 1.91227 0.00001 -0.00053 0.00049 -0.00005 1.91222 A9 1.95430 -0.00001 -0.00042 -0.00039 -0.00072 1.95358 A10 1.84888 0.00000 0.00020 -0.00002 0.00019 1.84906 A11 1.93534 -0.00005 -0.00010 -0.00021 -0.00034 1.93501 A12 1.89064 0.00001 0.00013 0.00034 0.00046 1.89110 A13 2.10478 0.00014 0.00088 0.00043 0.00132 2.10610 A14 2.07100 -0.00013 -0.00073 -0.00029 -0.00102 2.06998 A15 2.10724 -0.00001 -0.00017 -0.00014 -0.00030 2.10693 A16 2.10189 0.00000 -0.00042 -0.00001 -0.00038 2.10151 A17 2.07273 -0.00016 -0.00083 -0.00017 -0.00102 2.07171 A18 2.10640 0.00016 0.00134 0.00018 0.00150 2.10790 A19 2.07100 -0.00013 -0.00073 -0.00029 -0.00102 2.06998 A20 2.10725 -0.00001 -0.00018 -0.00015 -0.00032 2.10693 A21 2.10478 0.00014 0.00089 0.00044 0.00132 2.10610 A22 2.10190 0.00000 -0.00042 -0.00001 -0.00039 2.10151 A23 2.07273 -0.00016 -0.00083 -0.00017 -0.00102 2.07171 A24 2.10639 0.00016 0.00134 0.00018 0.00150 2.10789 D1 0.79308 -0.00001 0.00287 0.00030 0.00317 0.79625 D2 2.81836 0.00001 0.00322 0.00045 0.00366 2.82202 D3 -1.36671 0.00003 0.00277 0.00096 0.00373 -1.36298 D4 -1.23219 -0.00003 0.00252 0.00014 0.00267 -1.22952 D5 0.79309 -0.00001 0.00287 0.00030 0.00316 0.79625 D6 2.89120 0.00001 0.00242 0.00081 0.00324 2.89444 D7 2.89117 0.00001 0.00245 0.00081 0.00327 2.89444 D8 -1.36673 0.00003 0.00280 0.00096 0.00376 -1.36297 D9 0.73138 0.00005 0.00235 0.00147 0.00384 0.73521 D10 -0.52180 -0.00001 -0.00096 -0.00106 -0.00203 -0.52382 D11 2.68990 -0.00002 -0.00249 -0.00108 -0.00357 2.68633 D12 1.58888 0.00000 -0.00177 -0.00046 -0.00222 1.58665 D13 -1.48260 0.00000 -0.00329 -0.00049 -0.00377 -1.48638 D14 -2.67247 -0.00002 -0.00150 -0.00041 -0.00192 -2.67438 D15 0.53924 -0.00003 -0.00302 -0.00043 -0.00346 0.53577 D16 -0.52189 -0.00001 -0.00089 -0.00104 -0.00194 -0.52383 D17 2.68991 -0.00002 -0.00250 -0.00108 -0.00358 2.68632 D18 -2.67254 -0.00002 -0.00144 -0.00039 -0.00185 -2.67439 D19 0.53925 -0.00003 -0.00305 -0.00043 -0.00349 0.53576 D20 1.58880 0.00001 -0.00171 -0.00045 -0.00215 1.58664 D21 -1.48260 -0.00001 -0.00332 -0.00048 -0.00380 -1.48639 D22 -3.08654 0.00000 -0.00086 -0.00024 -0.00109 -3.08764 D23 -0.01652 0.00000 0.00070 -0.00022 0.00048 -0.01604 D24 0.03533 -0.00003 -0.00172 -0.00009 -0.00181 0.03352 D25 3.10536 -0.00003 -0.00016 -0.00007 -0.00023 3.10512 D26 0.19783 0.00001 0.00157 0.00100 0.00257 0.20039 D27 -2.92441 0.00004 0.00236 0.00086 0.00323 -2.92119 D28 -2.92442 0.00004 0.00239 0.00085 0.00324 -2.92118 D29 0.23652 0.00007 0.00318 0.00071 0.00390 0.24042 D30 0.03524 -0.00003 -0.00164 -0.00008 -0.00172 0.03352 D31 3.10536 -0.00003 -0.00017 -0.00007 -0.00024 3.10512 D32 -3.08663 0.00001 -0.00081 -0.00021 -0.00102 -3.08764 D33 -0.01651 0.00000 0.00066 -0.00020 0.00046 -0.01605 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006698 0.001800 NO RMS Displacement 0.002322 0.001200 NO Predicted change in Energy=-1.804355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051382 0.375185 -0.039998 2 6 0 -1.048474 -1.096906 0.409525 3 1 0 -0.206482 -1.626797 -0.049099 4 1 0 -0.886254 0.429048 -1.129112 5 1 0 -0.211356 0.908341 0.418449 6 1 0 -0.882906 -1.150119 1.498605 7 6 0 -3.503447 -1.089447 0.066722 8 1 0 -4.452103 -1.589447 -0.111332 9 6 0 -2.355788 -1.786644 0.092574 10 1 0 -2.356442 -2.864554 -0.049186 11 6 0 -3.506233 0.358190 0.303347 12 1 0 -4.456783 0.854501 0.481614 13 6 0 -2.361297 1.059838 0.277240 14 1 0 -2.366110 2.137738 0.418997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539199 0.000000 3 H 2.172987 1.095478 0.000000 4 H 1.102878 2.173075 2.419715 0.000000 5 H 1.095478 2.172985 2.577896 1.755037 0.000000 6 H 2.173070 1.102877 1.755038 3.065726 2.419705 7 C 2.858174 2.478802 3.342475 3.253543 3.866877 8 H 3.928075 3.478301 4.246242 4.222023 4.950106 9 C 2.528350 1.511710 2.159894 2.925976 3.459440 10 H 3.492732 2.246280 2.480801 3.765037 4.365182 11 C 2.478803 2.858173 3.866878 2.986846 3.342473 12 H 3.478301 3.928073 4.950107 3.940066 4.246238 13 C 1.511710 2.528349 3.459441 2.133418 2.159893 14 H 2.246281 3.492732 4.365184 2.739751 2.480803 6 7 8 9 10 6 H 0.000000 7 C 2.986838 0.000000 8 H 3.940059 1.087038 0.000000 9 C 2.133417 1.343083 2.115419 0.000000 10 H 2.739754 2.116614 2.453885 1.087192 0.000000 11 C 3.253533 1.466851 2.204522 2.443002 3.439822 12 H 4.222010 2.204523 2.514853 3.397231 4.304015 13 C 2.925966 2.443001 3.397229 2.852471 3.937947 14 H 3.765030 3.439820 4.304012 3.937948 5.024163 11 12 13 14 11 C 0.000000 12 H 1.087037 0.000000 13 C 1.343082 2.115418 0.000000 14 H 2.116612 2.453881 1.087192 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 -1.195042 -0.731457 -0.239236 2 6 0 -1.195023 0.731485 0.239236 3 1 0 -2.036029 1.271961 -0.208722 4 1 0 -1.360394 -0.763505 -1.329176 5 1 0 -2.036058 -1.271911 0.208731 6 1 0 -1.360367 0.763529 1.329178 7 6 0 1.259893 0.725998 -0.104013 8 1 0 2.209504 1.227559 -0.272311 9 6 0 0.113602 1.424787 -0.064243 10 1 0 0.116347 2.505280 -0.184716 11 6 0 1.259875 -0.726028 0.104013 12 1 0 2.209473 -1.227613 0.272314 13 6 0 0.113568 -1.424788 0.064242 14 1 0 0.116290 -2.505282 0.184710 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0570274 5.0449188 2.6751922 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6322167953 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_cyclohexadiene_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 0.000001 -0.000095 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.430962433 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0101 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 0.000045525 -0.000042325 -0.000056839 2 6 0.000045139 0.000042619 0.000056861 3 1 -0.000008815 -0.000005782 0.000006446 4 1 -0.000009740 -0.000000495 0.000035612 5 1 -0.000008815 0.000005912 -0.000006456 6 1 -0.000009503 0.000000118 -0.000035482 7 6 0.000032713 -0.000097704 -0.000008716 8 1 -0.000003366 0.000009070 -0.000002429 9 6 -0.000057163 -0.000003760 -0.000024315 10 1 0.000000844 -0.000006470 0.000005794 11 6 0.000032874 0.000097251 0.000008991 12 1 -0.000003685 -0.000009121 0.000002221 13 6 -0.000057109 0.000004319 0.000023964 14 1 0.000001102 0.000006369 -0.000005650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097704 RMS 0.000033306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073416 RMS 0.000014565 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= -1.80D-06 DEPred=-1.80D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.3386D+00 4.9785D-02 Trust test= 9.99D-01 RLast= 1.66D-02 DXMaxT set to 7.96D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01278 0.01336 0.01634 0.01975 Eigenvalues --- 0.02226 0.02345 0.03811 0.04213 0.05459 Eigenvalues --- 0.05990 0.08980 0.09330 0.09593 0.12027 Eigenvalues --- 0.12102 0.15958 0.15986 0.15998 0.20507 Eigenvalues --- 0.20965 0.21999 0.28071 0.30977 0.31632 Eigenvalues --- 0.32387 0.32890 0.32945 0.33339 0.35137 Eigenvalues --- 0.35149 0.35180 0.35222 0.38175 0.53648 Eigenvalues --- 0.55898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.83975188D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27457 -0.30972 0.01622 0.05785 -0.03893 Iteration 1 RMS(Cart)= 0.00076123 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90866 -0.00001 -0.00012 -0.00002 -0.00015 2.90852 R2 2.08414 -0.00004 -0.00002 -0.00008 -0.00010 2.08403 R3 2.07015 -0.00001 -0.00004 0.00003 -0.00001 2.07014 R4 2.85672 0.00004 0.00006 0.00008 0.00014 2.85686 R5 2.07015 -0.00001 -0.00003 0.00002 -0.00001 2.07014 R6 2.08414 -0.00004 -0.00002 -0.00008 -0.00010 2.08403 R7 2.85672 0.00004 0.00006 0.00008 0.00014 2.85686 R8 2.05420 0.00000 0.00001 -0.00001 0.00000 2.05420 R9 2.53806 -0.00003 -0.00003 -0.00002 -0.00004 2.53802 R10 2.77195 0.00007 0.00004 0.00019 0.00023 2.77218 R11 2.05450 0.00001 -0.00003 0.00004 0.00001 2.05451 R12 2.05420 0.00000 0.00001 -0.00001 0.00000 2.05420 R13 2.53806 -0.00003 -0.00003 -0.00001 -0.00004 2.53802 R14 2.05450 0.00001 -0.00003 0.00004 0.00001 2.05451 A1 1.91222 0.00000 0.00007 -0.00008 -0.00001 1.91221 A2 1.91963 0.00001 0.00001 0.00013 0.00015 1.91978 A3 1.95358 0.00000 -0.00026 0.00003 -0.00026 1.95331 A4 1.84906 0.00000 0.00010 0.00001 0.00010 1.84916 A5 1.89110 0.00000 0.00008 -0.00004 0.00004 1.89114 A6 1.93501 -0.00001 0.00002 -0.00004 -0.00001 1.93500 A7 1.91963 0.00001 0.00001 0.00013 0.00015 1.91978 A8 1.91222 0.00000 0.00007 -0.00008 0.00000 1.91221 A9 1.95358 0.00000 -0.00026 0.00003 -0.00027 1.95332 A10 1.84906 0.00000 0.00010 0.00001 0.00010 1.84916 A11 1.93501 -0.00001 0.00003 -0.00005 -0.00001 1.93500 A12 1.89110 0.00000 0.00008 -0.00004 0.00005 1.89114 A13 2.10610 0.00001 0.00011 0.00002 0.00013 2.10623 A14 2.06998 -0.00001 -0.00004 -0.00004 -0.00008 2.06990 A15 2.10693 0.00000 -0.00007 0.00002 -0.00005 2.10688 A16 2.10151 -0.00001 -0.00012 -0.00007 -0.00020 2.10131 A17 2.07171 0.00000 0.00007 0.00002 0.00010 2.07181 A18 2.10790 0.00000 0.00006 0.00004 0.00010 2.10800 A19 2.06998 -0.00001 -0.00003 -0.00005 -0.00008 2.06990 A20 2.10693 0.00000 -0.00007 0.00003 -0.00005 2.10688 A21 2.10610 0.00001 0.00011 0.00002 0.00013 2.10623 A22 2.10151 -0.00001 -0.00012 -0.00007 -0.00021 2.10131 A23 2.07171 0.00000 0.00007 0.00002 0.00009 2.07180 A24 2.10789 0.00000 0.00006 0.00004 0.00011 2.10800 D1 0.79625 0.00000 0.00131 0.00024 0.00156 0.79780 D2 2.82202 0.00000 0.00148 0.00028 0.00176 2.82378 D3 -1.36298 0.00001 0.00145 0.00019 0.00164 -1.36134 D4 -1.22952 0.00000 0.00115 0.00021 0.00135 -1.22817 D5 0.79625 0.00000 0.00131 0.00024 0.00155 0.79780 D6 2.89444 0.00000 0.00129 0.00016 0.00144 2.89588 D7 2.89444 0.00000 0.00129 0.00015 0.00143 2.89588 D8 -1.36297 0.00001 0.00146 0.00018 0.00164 -1.36133 D9 0.73521 0.00001 0.00143 0.00010 0.00152 0.73674 D10 -0.52382 -0.00001 -0.00097 -0.00006 -0.00103 -0.52485 D11 2.68633 0.00000 -0.00102 0.00006 -0.00096 2.68537 D12 1.58665 0.00000 -0.00099 -0.00018 -0.00117 1.58548 D13 -1.48638 0.00000 -0.00104 -0.00006 -0.00111 -1.48748 D14 -2.67438 -0.00001 -0.00082 -0.00022 -0.00103 -2.67541 D15 0.53577 0.00000 -0.00087 -0.00010 -0.00096 0.53481 D16 -0.52383 -0.00001 -0.00096 -0.00008 -0.00103 -0.52486 D17 2.68632 0.00000 -0.00102 0.00006 -0.00096 2.68537 D18 -2.67439 -0.00001 -0.00081 -0.00022 -0.00103 -2.67542 D19 0.53576 0.00000 -0.00087 -0.00009 -0.00096 0.53480 D20 1.58664 0.00000 -0.00099 -0.00018 -0.00117 1.58547 D21 -1.48639 0.00000 -0.00105 -0.00005 -0.00110 -1.48749 D22 -3.08764 0.00000 -0.00006 -0.00001 -0.00008 -3.08772 D23 -0.01604 0.00000 0.00000 -0.00016 -0.00016 -0.01619 D24 0.03352 0.00000 -0.00010 0.00007 -0.00003 0.03350 D25 3.10512 -0.00001 -0.00004 -0.00007 -0.00010 3.10502 D26 0.20039 0.00000 0.00061 0.00010 0.00071 0.20110 D27 -2.92119 0.00000 0.00065 0.00001 0.00066 -2.92052 D28 -2.92118 0.00000 0.00064 0.00002 0.00066 -2.92052 D29 0.24042 0.00000 0.00068 -0.00007 0.00061 0.24103 D30 0.03352 0.00000 -0.00009 0.00006 -0.00003 0.03349 D31 3.10512 -0.00001 -0.00004 -0.00006 -0.00010 3.10502 D32 -3.08764 0.00000 -0.00005 -0.00003 -0.00008 -3.08772 D33 -0.01605 0.00000 0.00000 -0.00015 -0.00015 -0.01620 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002551 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-5.008875D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051432 0.375018 -0.040414 2 6 0 -1.048525 -1.096738 0.409943 3 1 0 -0.206182 -1.626866 -0.047750 4 1 0 -0.887214 0.428190 -1.129645 5 1 0 -0.211056 0.908414 0.417099 6 1 0 -0.883867 -1.149268 1.499139 7 6 0 -3.503294 -1.089453 0.066377 8 1 0 -4.451956 -1.589242 -0.112233 9 6 0 -2.355658 -1.786645 0.092262 10 1 0 -2.356162 -2.864511 -0.049886 11 6 0 -3.506080 0.358196 0.303692 12 1 0 -4.456636 0.854295 0.482515 13 6 0 -2.361167 1.059842 0.277550 14 1 0 -2.365827 2.137698 0.419697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539122 0.000000 3 H 2.173026 1.095473 0.000000 4 H 1.102823 2.172961 2.420239 0.000000 5 H 1.095473 2.173025 2.577547 1.755056 0.000000 6 H 2.172959 1.102823 1.755056 3.065761 2.420236 7 C 2.857920 2.478706 3.342571 3.252319 3.866951 8 H 3.927727 3.478300 4.246430 4.220491 4.950122 9 C 2.528121 1.511784 2.159949 2.924872 3.459506 10 H 3.492414 2.246415 2.480762 3.763717 4.365148 11 C 2.478707 2.857918 3.866950 2.986270 3.342571 12 H 3.478301 3.927724 4.950121 3.939720 4.246429 13 C 1.511784 2.528120 3.459505 2.133476 2.159949 14 H 2.246414 3.492414 4.365148 2.740287 2.480763 6 7 8 9 10 6 H 0.000000 7 C 2.986266 0.000000 8 H 3.939715 1.087037 0.000000 9 C 2.133476 1.343062 2.115479 0.000000 10 H 2.740290 2.116662 2.454089 1.087199 0.000000 11 C 3.252313 1.466975 2.204584 2.443055 3.439937 12 H 4.220482 2.204584 2.514879 3.397200 4.304063 13 C 2.924869 2.443055 3.397201 2.852516 3.937992 14 H 3.763714 3.439938 4.304064 3.937993 5.024211 11 12 13 14 11 C 0.000000 12 H 1.087037 0.000000 13 C 1.343062 2.115479 0.000000 14 H 2.116662 2.454089 1.087199 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 -1.194951 -0.731219 -0.239774 2 6 0 -1.194907 0.731288 0.239775 3 1 0 -2.036253 1.272075 -0.207156 4 1 0 -1.359393 -0.762387 -1.329822 5 1 0 -2.036327 -1.271955 0.207162 6 1 0 -1.359342 0.762464 1.329824 7 6 0 1.259805 0.726007 -0.104233 8 1 0 2.209432 1.227381 -0.273006 9 6 0 0.113549 1.424804 -0.064312 10 1 0 0.116163 2.505282 -0.184989 11 6 0 1.259762 -0.726080 0.104234 12 1 0 2.209359 -1.227509 0.273011 13 6 0 0.113466 -1.424811 0.064309 14 1 0 0.116016 -2.505289 0.184984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569348 5.0452310 2.6755550 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6355555013 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_cyclohexadiene_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000000 0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.430962498 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0101 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 0.000018579 -0.000010912 -0.000006283 2 6 0.000018686 0.000010921 0.000006108 3 1 -0.000005448 0.000000730 0.000001091 4 1 -0.000001056 0.000001556 0.000004491 5 1 -0.000005600 -0.000000730 -0.000001148 6 1 -0.000001156 -0.000001705 -0.000004590 7 6 0.000007454 -0.000016262 -0.000001833 8 1 -0.000001284 0.000002303 0.000001724 9 6 -0.000016733 -0.000000355 0.000001559 10 1 -0.000001396 0.000000658 0.000003320 11 6 0.000007824 0.000016482 0.000001885 12 1 -0.000001354 -0.000002229 -0.000001925 13 6 -0.000017079 0.000000234 -0.000001086 14 1 -0.000001436 -0.000000691 -0.000003312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018686 RMS 0.000007568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012890 RMS 0.000003279 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= -6.54D-08 DEPred=-5.01D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.09D-03 DXMaxT set to 7.96D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00263 0.01278 0.01334 0.01634 0.01961 Eigenvalues --- 0.02256 0.02345 0.03813 0.04187 0.05459 Eigenvalues --- 0.06005 0.08899 0.09328 0.09368 0.11892 Eigenvalues --- 0.12025 0.15927 0.15958 0.15998 0.20502 Eigenvalues --- 0.21004 0.21999 0.28062 0.30977 0.31229 Eigenvalues --- 0.32269 0.32387 0.32890 0.33498 0.35120 Eigenvalues --- 0.35142 0.35156 0.35180 0.35356 0.53647 Eigenvalues --- 0.54580 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: 1.06889 -0.08226 0.01009 -0.00399 0.00727 Iteration 1 RMS(Cart)= 0.00022032 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90852 0.00000 0.00003 -0.00002 0.00002 2.90854 R2 2.08403 -0.00001 -0.00002 0.00000 -0.00002 2.08401 R3 2.07014 0.00000 -0.00001 0.00000 -0.00001 2.07013 R4 2.85686 0.00001 0.00001 0.00003 0.00004 2.85690 R5 2.07014 0.00000 -0.00001 0.00000 -0.00001 2.07013 R6 2.08403 -0.00001 -0.00002 0.00000 -0.00002 2.08401 R7 2.85686 0.00001 0.00001 0.00003 0.00004 2.85690 R8 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R9 2.53802 -0.00001 -0.00002 -0.00001 -0.00003 2.53799 R10 2.77218 0.00001 0.00004 -0.00001 0.00003 2.77221 R11 2.05451 0.00000 0.00000 -0.00001 0.00000 2.05451 R12 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R13 2.53802 -0.00001 -0.00002 -0.00001 -0.00003 2.53799 R14 2.05451 0.00000 0.00000 -0.00001 0.00000 2.05451 A1 1.91221 0.00000 0.00003 0.00001 0.00004 1.91226 A2 1.91978 0.00000 -0.00002 0.00000 -0.00002 1.91977 A3 1.95331 0.00000 0.00007 0.00000 0.00007 1.95339 A4 1.84916 0.00000 -0.00004 0.00002 -0.00002 1.84914 A5 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A6 1.93500 0.00000 -0.00004 -0.00001 -0.00006 1.93494 A7 1.91978 0.00000 -0.00002 0.00001 -0.00002 1.91977 A8 1.91221 0.00000 0.00003 0.00002 0.00004 1.91226 A9 1.95332 0.00000 0.00007 0.00000 0.00007 1.95339 A10 1.84916 0.00000 -0.00004 0.00002 -0.00002 1.84914 A11 1.93500 0.00000 -0.00004 -0.00001 -0.00006 1.93494 A12 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A13 2.10623 0.00000 0.00001 0.00002 0.00002 2.10625 A14 2.06990 0.00000 -0.00002 -0.00001 -0.00004 2.06986 A15 2.10688 0.00000 0.00002 0.00000 0.00001 2.10689 A16 2.10131 0.00000 0.00004 0.00001 0.00006 2.10136 A17 2.07181 0.00000 -0.00005 0.00001 -0.00004 2.07177 A18 2.10800 0.00000 0.00000 -0.00002 -0.00002 2.10798 A19 2.06990 0.00000 -0.00002 -0.00001 -0.00004 2.06986 A20 2.10688 0.00000 0.00002 0.00000 0.00001 2.10689 A21 2.10623 0.00000 0.00001 0.00002 0.00002 2.10625 A22 2.10131 0.00000 0.00004 0.00001 0.00006 2.10136 A23 2.07180 0.00000 -0.00005 0.00001 -0.00004 2.07177 A24 2.10800 0.00000 0.00000 -0.00002 -0.00002 2.10798 D1 0.79780 0.00000 -0.00047 -0.00001 -0.00049 0.79732 D2 2.82378 0.00000 -0.00052 0.00003 -0.00049 2.82329 D3 -1.36134 0.00000 -0.00045 0.00000 -0.00046 -1.36179 D4 -1.22817 0.00000 -0.00043 -0.00005 -0.00048 -1.22865 D5 0.79780 0.00000 -0.00047 -0.00001 -0.00049 0.79732 D6 2.89588 0.00000 -0.00041 -0.00004 -0.00045 2.89543 D7 2.89588 0.00000 -0.00041 -0.00004 -0.00045 2.89543 D8 -1.36133 0.00000 -0.00046 0.00000 -0.00045 -1.36179 D9 0.73674 0.00000 -0.00039 -0.00003 -0.00042 0.73632 D10 -0.52485 0.00000 0.00026 0.00002 0.00028 -0.52457 D11 2.68537 0.00000 0.00030 -0.00002 0.00028 2.68565 D12 1.58548 0.00000 0.00034 0.00002 0.00036 1.58584 D13 -1.48748 0.00000 0.00038 -0.00002 0.00036 -1.48713 D14 -2.67541 0.00000 0.00027 0.00002 0.00029 -2.67512 D15 0.53481 0.00000 0.00031 -0.00002 0.00029 0.53510 D16 -0.52486 0.00000 0.00026 0.00003 0.00029 -0.52457 D17 2.68537 0.00000 0.00030 -0.00002 0.00028 2.68565 D18 -2.67542 0.00000 0.00027 0.00003 0.00030 -2.67512 D19 0.53480 0.00000 0.00031 -0.00002 0.00029 0.53509 D20 1.58547 0.00000 0.00034 0.00003 0.00037 1.58584 D21 -1.48749 0.00000 0.00038 -0.00002 0.00036 -1.48713 D22 -3.08772 0.00000 0.00001 -0.00002 -0.00002 -3.08773 D23 -0.01619 0.00000 -0.00004 0.00003 0.00000 -0.01620 D24 0.03350 0.00000 0.00002 -0.00004 -0.00002 0.03348 D25 3.10502 0.00000 -0.00002 0.00001 -0.00001 3.10501 D26 0.20110 0.00000 -0.00015 0.00000 -0.00015 0.20096 D27 -2.92052 0.00000 -0.00016 0.00002 -0.00014 -2.92067 D28 -2.92052 0.00000 -0.00016 0.00002 -0.00014 -2.92067 D29 0.24103 0.00000 -0.00018 0.00004 -0.00014 0.24089 D30 0.03349 0.00000 0.00002 -0.00003 -0.00001 0.03348 D31 3.10502 0.00000 -0.00002 0.00001 -0.00001 3.10501 D32 -3.08772 0.00000 0.00001 -0.00001 0.00000 -3.08773 D33 -0.01620 0.00000 -0.00003 0.00003 0.00000 -0.01620 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-4.047041D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1028 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5118 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1028 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5118 -DE/DX = 0.0 ! ! R8 R(7,8) 1.087 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3431 -DE/DX = 0.0 ! ! R10 R(7,11) 1.467 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3431 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.5618 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.9954 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.9167 -DE/DX = 0.0 ! ! A4 A(4,1,5) 105.9492 -DE/DX = 0.0 ! ! A5 A(4,1,13) 108.3546 -DE/DX = 0.0 ! ! A6 A(5,1,13) 110.8672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9954 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.5617 -DE/DX = 0.0 ! ! A9 A(1,2,9) 111.9167 -DE/DX = 0.0 ! ! A10 A(3,2,6) 105.9492 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.8672 -DE/DX = 0.0 ! ! A12 A(6,2,9) 108.3546 -DE/DX = 0.0 ! ! A13 A(8,7,9) 120.6782 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.5965 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.7153 -DE/DX = 0.0 ! ! A16 A(2,9,7) 120.396 -DE/DX = 0.0 ! ! A17 A(2,9,10) 118.7057 -DE/DX = 0.0 ! ! A18 A(7,9,10) 120.7794 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.5965 -DE/DX = 0.0 ! ! A20 A(7,11,13) 120.7153 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.6782 -DE/DX = 0.0 ! ! A22 A(1,13,11) 120.3961 -DE/DX = 0.0 ! ! A23 A(1,13,14) 118.7057 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.7794 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 45.7108 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 161.7905 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -77.9988 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -70.3689 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 45.7108 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 165.9215 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 165.9216 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -77.9987 -DE/DX = 0.0 ! ! D9 D(13,1,2,9) 42.212 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) -30.0718 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 153.8604 -DE/DX = 0.0 ! ! D12 D(4,1,13,11) 90.8413 -DE/DX = 0.0 ! ! D13 D(4,1,13,14) -85.2265 -DE/DX = 0.0 ! ! D14 D(5,1,13,11) -153.2899 -DE/DX = 0.0 ! ! D15 D(5,1,13,14) 30.6422 -DE/DX = 0.0 ! ! D16 D(1,2,9,7) -30.0722 -DE/DX = 0.0 ! ! D17 D(1,2,9,10) 153.8602 -DE/DX = 0.0 ! ! D18 D(3,2,9,7) -153.2905 -DE/DX = 0.0 ! ! D19 D(3,2,9,10) 30.642 -DE/DX = 0.0 ! ! D20 D(6,2,9,7) 90.8408 -DE/DX = 0.0 ! ! D21 D(6,2,9,10) -85.2268 -DE/DX = 0.0 ! ! D22 D(8,7,9,2) -176.9131 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) -0.9278 -DE/DX = 0.0 ! ! D24 D(11,7,9,2) 1.9192 -DE/DX = 0.0 ! ! D25 D(11,7,9,10) 177.9044 -DE/DX = 0.0 ! ! D26 D(8,7,11,12) 11.5225 -DE/DX = 0.0 ! ! D27 D(8,7,11,13) -167.3337 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) -167.3337 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) 13.8101 -DE/DX = 0.0 ! ! D30 D(7,11,13,1) 1.9188 -DE/DX = 0.0 ! ! D31 D(7,11,13,14) 177.9043 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) -176.9135 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -0.928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051432 0.375018 -0.040414 2 6 0 -1.048525 -1.096738 0.409943 3 1 0 -0.206182 -1.626866 -0.047750 4 1 0 -0.887214 0.428190 -1.129645 5 1 0 -0.211056 0.908414 0.417099 6 1 0 -0.883867 -1.149268 1.499139 7 6 0 -3.503294 -1.089453 0.066377 8 1 0 -4.451956 -1.589242 -0.112233 9 6 0 -2.355658 -1.786645 0.092262 10 1 0 -2.356162 -2.864511 -0.049886 11 6 0 -3.506080 0.358196 0.303692 12 1 0 -4.456636 0.854295 0.482515 13 6 0 -2.361167 1.059842 0.277550 14 1 0 -2.365827 2.137698 0.419697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539122 0.000000 3 H 2.173026 1.095473 0.000000 4 H 1.102823 2.172961 2.420239 0.000000 5 H 1.095473 2.173025 2.577547 1.755056 0.000000 6 H 2.172959 1.102823 1.755056 3.065761 2.420236 7 C 2.857920 2.478706 3.342571 3.252319 3.866951 8 H 3.927727 3.478300 4.246430 4.220491 4.950122 9 C 2.528121 1.511784 2.159949 2.924872 3.459506 10 H 3.492414 2.246415 2.480762 3.763717 4.365148 11 C 2.478707 2.857918 3.866950 2.986270 3.342571 12 H 3.478301 3.927724 4.950121 3.939720 4.246429 13 C 1.511784 2.528120 3.459505 2.133476 2.159949 14 H 2.246414 3.492414 4.365148 2.740287 2.480763 6 7 8 9 10 6 H 0.000000 7 C 2.986266 0.000000 8 H 3.939715 1.087037 0.000000 9 C 2.133476 1.343062 2.115479 0.000000 10 H 2.740290 2.116662 2.454089 1.087199 0.000000 11 C 3.252313 1.466975 2.204584 2.443055 3.439937 12 H 4.220482 2.204584 2.514879 3.397200 4.304063 13 C 2.924869 2.443055 3.397201 2.852516 3.937992 14 H 3.763714 3.439938 4.304064 3.937993 5.024211 11 12 13 14 11 C 0.000000 12 H 1.087037 0.000000 13 C 1.343062 2.115479 0.000000 14 H 2.116662 2.454089 1.087199 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 -1.194951 -0.731219 -0.239774 2 6 0 -1.194907 0.731288 0.239775 3 1 0 -2.036253 1.272075 -0.207156 4 1 0 -1.359393 -0.762387 -1.329822 5 1 0 -2.036327 -1.271955 0.207162 6 1 0 -1.359342 0.762464 1.329824 7 6 0 1.259805 0.726007 -0.104233 8 1 0 2.209432 1.227381 -0.273006 9 6 0 0.113549 1.424804 -0.064312 10 1 0 0.116163 2.505282 -0.184989 11 6 0 1.259762 -0.726080 0.104234 12 1 0 2.209359 -1.227509 0.273011 13 6 0 0.113466 -1.424811 0.064309 14 1 0 0.116016 -2.505289 0.184984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569348 5.0452310 2.6755550 ********************************************************************** 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) (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 -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58212 -0.49985 -0.48214 -0.43680 -0.41468 Alpha occ. eigenvalues -- -0.40891 -0.38550 -0.36433 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20598 Alpha virt. eigenvalues -- -0.01787 0.08649 0.09781 0.14000 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19481 0.21189 Alpha virt. eigenvalues -- 0.23338 0.25559 0.26916 0.34027 0.40646 Alpha virt. eigenvalues -- 0.47901 0.48110 0.52935 0.55094 0.57771 Alpha virt. eigenvalues -- 0.58454 0.59687 0.60725 0.63625 0.63945 Alpha virt. eigenvalues -- 0.64084 0.65978 0.71868 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83000 0.83468 0.84809 0.85550 Alpha virt. eigenvalues -- 0.89222 0.89379 0.92913 0.92919 0.96011 Alpha virt. eigenvalues -- 1.05026 1.05070 1.06345 1.16372 1.24385 Alpha virt. eigenvalues -- 1.31159 1.33497 1.37077 1.40889 1.43132 Alpha virt. eigenvalues -- 1.48107 1.52358 1.65256 1.69655 1.77022 Alpha virt. eigenvalues -- 1.80171 1.83315 1.86679 1.87808 1.88007 Alpha virt. eigenvalues -- 1.90220 1.95494 1.99591 2.02492 2.03011 Alpha virt. eigenvalues -- 2.09182 2.12283 2.17133 2.18194 2.24936 Alpha virt. eigenvalues -- 2.32222 2.33287 2.34751 2.37991 2.39130 Alpha virt. eigenvalues -- 2.44509 2.45561 2.46526 2.47868 2.49261 Alpha virt. eigenvalues -- 2.53062 2.56229 2.59538 2.63507 2.66711 Alpha virt. eigenvalues -- 2.67304 2.70332 2.81991 2.83178 2.88512 Alpha virt. eigenvalues -- 2.89210 3.01496 3.02774 3.25002 3.26119 Alpha virt. eigenvalues -- 3.27031 3.27704 3.31620 3.43013 3.48094 Alpha virt. eigenvalues -- 3.52696 3.76955 4.15475 4.22625 4.31372 Alpha virt. eigenvalues -- 4.51374 4.52835 4.76387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928629 0.373234 -0.032695 0.369887 0.372794 -0.036835 2 C 0.373234 4.928629 0.372794 -0.036834 -0.032695 0.369887 3 H -0.032695 0.372794 0.634365 -0.007828 -0.000027 -0.037951 4 H 0.369887 -0.036834 -0.007828 0.636620 -0.037951 0.006899 5 H 0.372794 -0.032695 -0.000027 -0.037951 0.634365 -0.007828 6 H -0.036835 0.369887 -0.037951 0.006899 -0.007828 0.636620 7 C -0.026221 -0.040215 0.003420 0.003681 0.000812 -0.007259 8 H -0.000062 0.006356 -0.000155 0.000007 0.000009 -0.000177 9 C -0.028936 0.372388 -0.029550 0.001486 0.003848 -0.042283 10 H 0.003736 -0.050081 -0.004967 0.000056 -0.000151 0.002491 11 C -0.040216 -0.026221 0.000812 -0.007259 0.003420 0.003681 12 H 0.006356 -0.000062 0.000009 -0.000177 -0.000155 0.000007 13 C 0.372388 -0.028936 0.003848 -0.042283 -0.029550 0.001486 14 H -0.050081 0.003736 -0.000151 0.002491 -0.004967 0.000056 7 8 9 10 11 12 1 C -0.026221 -0.000062 -0.028936 0.003736 -0.040216 0.006356 2 C -0.040215 0.006356 0.372388 -0.050081 -0.026221 -0.000062 3 H 0.003420 -0.000155 -0.029550 -0.004967 0.000812 0.000009 4 H 0.003681 0.000007 0.001486 0.000056 -0.007259 -0.000177 5 H 0.000812 0.000009 0.003848 -0.000151 0.003420 -0.000155 6 H -0.007259 -0.000177 -0.042283 0.002491 0.003681 0.000007 7 C 4.783975 0.371803 0.657460 -0.033908 0.436913 -0.046371 8 H 0.371803 0.646980 -0.048313 -0.008747 -0.046371 -0.005575 9 C 0.657460 -0.048313 4.900244 0.370960 -0.037087 0.005886 10 H -0.033908 -0.008747 0.370960 0.633079 0.005021 -0.000175 11 C 0.436913 -0.046371 -0.037087 0.005021 4.783975 0.371803 12 H -0.046371 -0.005575 0.005886 -0.000175 0.371803 0.646980 13 C -0.037087 0.005886 -0.040302 0.000342 0.657460 -0.048313 14 H 0.005021 -0.000175 0.000342 0.000013 -0.033908 -0.008747 13 14 1 C 0.372388 -0.050081 2 C -0.028936 0.003736 3 H 0.003848 -0.000151 4 H -0.042283 0.002491 5 H -0.029550 -0.004967 6 H 0.001486 0.000056 7 C -0.037087 0.005021 8 H 0.005886 -0.000175 9 C -0.040302 0.000342 10 H 0.000342 0.000013 11 C 0.657460 -0.033908 12 H -0.048313 -0.008747 13 C 4.900244 0.370960 14 H 0.370960 0.633079 Mulliken charges: 1 1 C -0.211979 2 C -0.211979 3 H 0.098076 4 H 0.111205 5 H 0.098076 6 H 0.111205 7 C -0.072024 8 H 0.078535 9 C -0.086143 10 H 0.082330 11 C -0.072024 12 H 0.078535 13 C -0.086143 14 H 0.082330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002698 2 C -0.002699 7 C 0.006511 9 C -0.003812 11 C 0.006511 13 C -0.003812 Electronic spatial extent (au): = 507.9837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2665 YY= -34.6053 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= -0.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5328 YY= 1.1939 ZZ= -2.7267 XY= 0.0000 XZ= 0.0000 YZ= -0.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6047 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2394 XXY= -0.0001 XXZ= 0.0000 XZZ= -2.6333 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.6898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1014 YYYY= -295.9631 ZZZZ= -60.8858 XXXY= -0.0001 XXXZ= -0.0002 YYYX= 0.0002 YYYZ= -4.0591 ZZZX= 0.0001 ZZZY= 1.8891 XXYY= -102.1635 XXZZ= -65.2880 YYZZ= -67.1202 XXYZ= -2.9381 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 2.186355555013D+02 E-N=-9.771011842273D+02 KE= 2.310926930350D+02 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RB3LYP|6-31G(d,p)|C6H8|LB3714|20-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.0514318879,0.3750178028,-0.0 404142327|C,-1.0485251177,-1.0967378326,0.4099434925|H,-0.2061822913,- 1.6268661901,-0.0477495575|H,-0.8872142478,0.4281898544,-1.1296448402| H,-0.2110558752,0.908413548,0.4170986354|H,-0.8838673365,-1.1492684878 ,1.499138904|C,-3.5032940368,-1.0894534287,0.0663766139|H,-4.451956335 3,-1.5892417003,-0.1122332528|C,-2.355658331,-1.7866452487,0.092261985 4|H,-2.3561620428,-2.8645111193,-0.0498861484|C,-3.5060795563,0.358196 0195,0.3036919854|H,-4.4566362192,0.8542949441,0.4825147724|C,-2.36116 67236,1.0598416429,0.2775504047|H,-2.3658269787,2.1376977957,0.4196972 378||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4309625|RMSD=1.450e-00 9|RMSF=7.568e-006|Dipole=0.1548391,0.0003011,-0.0000156|Quadrupole=1.1 395647,0.8752982,-2.014863,0.0005545,-0.0010101,0.3392589|PG=C01 [X(C6 H8)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 11:52:12 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_cyclohexadiene_b3lyp_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0514318879,0.3750178028,-0.0404142327 C,0,-1.0485251177,-1.0967378326,0.4099434925 H,0,-0.2061822913,-1.6268661901,-0.0477495575 H,0,-0.8872142478,0.4281898544,-1.1296448402 H,0,-0.2110558752,0.908413548,0.4170986354 H,0,-0.8838673365,-1.1492684878,1.499138904 C,0,-3.5032940368,-1.0894534287,0.0663766139 H,0,-4.4519563353,-1.5892417003,-0.1122332528 C,0,-2.355658331,-1.7866452487,0.0922619854 H,0,-2.3561620428,-2.8645111193,-0.0498861484 C,0,-3.5060795563,0.3581960195,0.3036919854 H,0,-4.4566362192,0.8542949441,0.4825147724 C,0,-2.3611667236,1.0598416429,0.2775504047 H,0,-2.3658269787,2.1376977957,0.4196972378 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1028 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5118 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0955 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1028 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5118 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.087 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3431 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.467 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.087 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.3431 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.5618 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.9954 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.9167 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 105.9492 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 108.3546 calculate D2E/DX2 analytically ! ! A6 A(5,1,13) 110.8672 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9954 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.5617 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 111.9167 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 105.9492 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.8672 calculate D2E/DX2 analytically ! ! A12 A(6,2,9) 108.3546 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 120.6782 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 118.5965 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 120.7153 calculate D2E/DX2 analytically ! ! A16 A(2,9,7) 120.396 calculate D2E/DX2 analytically ! ! A17 A(2,9,10) 118.7057 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 120.7794 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 118.5965 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 120.7153 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 120.6782 calculate D2E/DX2 analytically ! ! A22 A(1,13,11) 120.3961 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 118.7057 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 120.7794 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 45.7108 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 161.7905 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) -77.9988 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) -70.3689 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 45.7108 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,9) 165.9215 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 165.9216 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) -77.9987 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,9) 42.212 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) -30.0718 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) 153.8604 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,11) 90.8413 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,14) -85.2265 calculate D2E/DX2 analytically ! ! D14 D(5,1,13,11) -153.2899 calculate D2E/DX2 analytically ! ! D15 D(5,1,13,14) 30.6422 calculate D2E/DX2 analytically ! ! D16 D(1,2,9,7) -30.0722 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,10) 153.8602 calculate D2E/DX2 analytically ! ! D18 D(3,2,9,7) -153.2905 calculate D2E/DX2 analytically ! ! D19 D(3,2,9,10) 30.642 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,7) 90.8408 calculate D2E/DX2 analytically ! ! D21 D(6,2,9,10) -85.2268 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,2) -176.9131 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,10) -0.9278 calculate D2E/DX2 analytically ! ! D24 D(11,7,9,2) 1.9192 calculate D2E/DX2 analytically ! ! D25 D(11,7,9,10) 177.9044 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,12) 11.5225 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,13) -167.3337 calculate D2E/DX2 analytically ! ! D28 D(9,7,11,12) -167.3337 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,13) 13.8101 calculate D2E/DX2 analytically ! ! D30 D(7,11,13,1) 1.9188 calculate D2E/DX2 analytically ! ! D31 D(7,11,13,14) 177.9043 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,1) -176.9135 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) -0.928 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 -1.051432 0.375018 -0.040414 2 6 0 -1.048525 -1.096738 0.409943 3 1 0 -0.206182 -1.626866 -0.047750 4 1 0 -0.887214 0.428190 -1.129645 5 1 0 -0.211056 0.908414 0.417099 6 1 0 -0.883867 -1.149268 1.499139 7 6 0 -3.503294 -1.089453 0.066377 8 1 0 -4.451956 -1.589242 -0.112233 9 6 0 -2.355658 -1.786645 0.092262 10 1 0 -2.356162 -2.864511 -0.049886 11 6 0 -3.506080 0.358196 0.303692 12 1 0 -4.456636 0.854295 0.482515 13 6 0 -2.361167 1.059842 0.277550 14 1 0 -2.365827 2.137698 0.419697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539122 0.000000 3 H 2.173026 1.095473 0.000000 4 H 1.102823 2.172961 2.420239 0.000000 5 H 1.095473 2.173025 2.577547 1.755056 0.000000 6 H 2.172959 1.102823 1.755056 3.065761 2.420236 7 C 2.857920 2.478706 3.342571 3.252319 3.866951 8 H 3.927727 3.478300 4.246430 4.220491 4.950122 9 C 2.528121 1.511784 2.159949 2.924872 3.459506 10 H 3.492414 2.246415 2.480762 3.763717 4.365148 11 C 2.478707 2.857918 3.866950 2.986270 3.342571 12 H 3.478301 3.927724 4.950121 3.939720 4.246429 13 C 1.511784 2.528120 3.459505 2.133476 2.159949 14 H 2.246414 3.492414 4.365148 2.740287 2.480763 6 7 8 9 10 6 H 0.000000 7 C 2.986266 0.000000 8 H 3.939715 1.087037 0.000000 9 C 2.133476 1.343062 2.115479 0.000000 10 H 2.740290 2.116662 2.454089 1.087199 0.000000 11 C 3.252313 1.466975 2.204584 2.443055 3.439937 12 H 4.220482 2.204584 2.514879 3.397200 4.304063 13 C 2.924869 2.443055 3.397201 2.852516 3.937992 14 H 3.763714 3.439938 4.304064 3.937993 5.024211 11 12 13 14 11 C 0.000000 12 H 1.087037 0.000000 13 C 1.343062 2.115479 0.000000 14 H 2.116662 2.454089 1.087199 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 -1.194951 -0.731219 -0.239774 2 6 0 -1.194907 0.731288 0.239775 3 1 0 -2.036253 1.272075 -0.207156 4 1 0 -1.359393 -0.762387 -1.329822 5 1 0 -2.036327 -1.271955 0.207162 6 1 0 -1.359342 0.762464 1.329824 7 6 0 1.259805 0.726007 -0.104233 8 1 0 2.209432 1.227381 -0.273006 9 6 0 0.113549 1.424804 -0.064312 10 1 0 0.116163 2.505282 -0.184989 11 6 0 1.259762 -0.726080 0.104234 12 1 0 2.209359 -1.227509 0.273011 13 6 0 0.113466 -1.424811 0.064309 14 1 0 0.116016 -2.505289 0.184984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569348 5.0452310 2.6755550 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6355555013 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_cyclohexadiene_b3lyp_631g.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=37451866. 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) = -233.430962498 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.34D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.97D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.94D-05. 18 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.33D-13 5.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 231 with 45 vectors. Isotropic polarizability for W= 0.000000 58.28 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) (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 -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58212 -0.49985 -0.48214 -0.43680 -0.41468 Alpha occ. eigenvalues -- -0.40891 -0.38550 -0.36433 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20598 Alpha virt. eigenvalues -- -0.01787 0.08649 0.09781 0.14000 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19481 0.21189 Alpha virt. eigenvalues -- 0.23338 0.25559 0.26916 0.34027 0.40646 Alpha virt. eigenvalues -- 0.47901 0.48110 0.52935 0.55094 0.57771 Alpha virt. eigenvalues -- 0.58454 0.59687 0.60725 0.63625 0.63945 Alpha virt. eigenvalues -- 0.64084 0.65978 0.71868 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83000 0.83468 0.84809 0.85550 Alpha virt. eigenvalues -- 0.89222 0.89379 0.92913 0.92919 0.96011 Alpha virt. eigenvalues -- 1.05026 1.05070 1.06345 1.16372 1.24385 Alpha virt. eigenvalues -- 1.31159 1.33497 1.37077 1.40889 1.43132 Alpha virt. eigenvalues -- 1.48107 1.52358 1.65256 1.69655 1.77022 Alpha virt. eigenvalues -- 1.80171 1.83315 1.86679 1.87808 1.88007 Alpha virt. eigenvalues -- 1.90220 1.95494 1.99591 2.02492 2.03011 Alpha virt. eigenvalues -- 2.09182 2.12283 2.17133 2.18194 2.24936 Alpha virt. eigenvalues -- 2.32222 2.33287 2.34751 2.37991 2.39130 Alpha virt. eigenvalues -- 2.44509 2.45561 2.46526 2.47868 2.49261 Alpha virt. eigenvalues -- 2.53062 2.56229 2.59538 2.63507 2.66711 Alpha virt. eigenvalues -- 2.67304 2.70332 2.81991 2.83178 2.88512 Alpha virt. eigenvalues -- 2.89210 3.01496 3.02774 3.25002 3.26119 Alpha virt. eigenvalues -- 3.27031 3.27704 3.31620 3.43013 3.48094 Alpha virt. eigenvalues -- 3.52696 3.76955 4.15475 4.22625 4.31372 Alpha virt. eigenvalues -- 4.51374 4.52835 4.76387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928629 0.373234 -0.032695 0.369887 0.372794 -0.036835 2 C 0.373234 4.928629 0.372794 -0.036834 -0.032695 0.369887 3 H -0.032695 0.372794 0.634365 -0.007828 -0.000027 -0.037951 4 H 0.369887 -0.036834 -0.007828 0.636620 -0.037951 0.006899 5 H 0.372794 -0.032695 -0.000027 -0.037951 0.634365 -0.007828 6 H -0.036835 0.369887 -0.037951 0.006899 -0.007828 0.636620 7 C -0.026221 -0.040215 0.003420 0.003681 0.000812 -0.007259 8 H -0.000062 0.006356 -0.000155 0.000007 0.000009 -0.000177 9 C -0.028936 0.372388 -0.029550 0.001486 0.003848 -0.042283 10 H 0.003736 -0.050081 -0.004967 0.000056 -0.000151 0.002491 11 C -0.040216 -0.026221 0.000812 -0.007259 0.003420 0.003681 12 H 0.006356 -0.000062 0.000009 -0.000177 -0.000155 0.000007 13 C 0.372388 -0.028936 0.003848 -0.042283 -0.029550 0.001486 14 H -0.050081 0.003736 -0.000151 0.002491 -0.004967 0.000056 7 8 9 10 11 12 1 C -0.026221 -0.000062 -0.028936 0.003736 -0.040216 0.006356 2 C -0.040215 0.006356 0.372388 -0.050081 -0.026221 -0.000062 3 H 0.003420 -0.000155 -0.029550 -0.004967 0.000812 0.000009 4 H 0.003681 0.000007 0.001486 0.000056 -0.007259 -0.000177 5 H 0.000812 0.000009 0.003848 -0.000151 0.003420 -0.000155 6 H -0.007259 -0.000177 -0.042283 0.002491 0.003681 0.000007 7 C 4.783975 0.371803 0.657460 -0.033908 0.436913 -0.046371 8 H 0.371803 0.646980 -0.048313 -0.008747 -0.046371 -0.005575 9 C 0.657460 -0.048313 4.900244 0.370960 -0.037087 0.005886 10 H -0.033908 -0.008747 0.370960 0.633079 0.005021 -0.000175 11 C 0.436913 -0.046371 -0.037087 0.005021 4.783975 0.371803 12 H -0.046371 -0.005575 0.005886 -0.000175 0.371803 0.646980 13 C -0.037087 0.005886 -0.040302 0.000342 0.657460 -0.048313 14 H 0.005021 -0.000175 0.000342 0.000013 -0.033908 -0.008747 13 14 1 C 0.372388 -0.050081 2 C -0.028936 0.003736 3 H 0.003848 -0.000151 4 H -0.042283 0.002491 5 H -0.029550 -0.004967 6 H 0.001486 0.000056 7 C -0.037087 0.005021 8 H 0.005886 -0.000175 9 C -0.040302 0.000342 10 H 0.000342 0.000013 11 C 0.657460 -0.033908 12 H -0.048313 -0.008747 13 C 4.900244 0.370960 14 H 0.370960 0.633079 Mulliken charges: 1 1 C -0.211979 2 C -0.211979 3 H 0.098076 4 H 0.111205 5 H 0.098076 6 H 0.111205 7 C -0.072024 8 H 0.078535 9 C -0.086143 10 H 0.082330 11 C -0.072024 12 H 0.078535 13 C -0.086143 14 H 0.082330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002698 2 C -0.002699 7 C 0.006511 9 C -0.003812 11 C 0.006511 13 C -0.003812 APT charges: 1 1 C 0.100462 2 C 0.100462 3 H -0.029303 4 H -0.041713 5 H -0.029303 6 H -0.041713 7 C -0.000912 8 H 0.002938 9 C -0.030811 10 H -0.000662 11 C -0.000912 12 H 0.002938 13 C -0.030810 14 H -0.000662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029446 2 C 0.029446 7 C 0.002027 9 C -0.031473 11 C 0.002026 13 C -0.031472 Electronic spatial extent (au): = 507.9837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2665 YY= -34.6053 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= -0.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5328 YY= 1.1939 ZZ= -2.7267 XY= 0.0000 XZ= 0.0000 YZ= -0.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6047 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2394 XXY= -0.0001 XXZ= 0.0000 XZZ= -2.6333 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.6898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1014 YYYY= -295.9631 ZZZZ= -60.8858 XXXY= -0.0001 XXXZ= -0.0002 YYYX= 0.0002 YYYZ= -4.0591 ZZZX= 0.0001 ZZZY= 1.8891 XXYY= -102.1635 XXZZ= -65.2880 YYZZ= -67.1202 XXYZ= -2.9381 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 2.186355555013D+02 E-N=-9.771011852114D+02 KE= 2.310926933358D+02 Exact polarizability: 69.792 0.000 69.794 0.000 -1.558 35.247 Approx polarizability: 106.319 0.000 106.648 0.000 -2.378 52.213 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 --- -12.5432 -7.7266 -4.8727 -0.0006 -0.0004 0.0006 Low frequencies --- 189.0205 300.5204 479.9635 Diagonal vibrational polarizability: 0.9973296 1.1349991 3.8305735 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 -- 189.0205 300.5200 479.9635 Red. masses -- 1.7762 2.2020 2.7129 Frc consts -- 0.0374 0.1172 0.3682 IR Inten -- 0.5522 0.7587 5.0638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 2 6 -0.04 0.05 -0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 3 1 0.07 0.00 -0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 4 1 -0.29 -0.29 0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 5 1 0.07 0.00 0.41 0.07 0.00 0.29 0.09 0.00 -0.19 6 1 -0.29 0.29 -0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 7 6 0.02 0.01 0.09 0.02 0.03 0.13 -0.11 -0.10 0.04 8 1 0.04 0.04 0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 9 6 0.02 0.01 0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 10 1 0.06 0.03 0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 11 6 0.02 -0.01 -0.09 -0.02 0.03 0.13 0.11 -0.10 0.04 12 1 0.04 -0.04 -0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 13 6 0.02 -0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 14 1 0.06 -0.03 -0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 4 5 6 A A A Frequencies -- 519.5588 572.1518 674.4317 Red. masses -- 2.1479 5.4076 1.2854 Frc consts -- 0.3416 1.0430 0.3445 IR Inten -- 0.2303 0.1713 49.2757 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.19 -0.06 0.03 0.02 0.04 -0.01 2 6 0.01 -0.02 -0.01 0.19 0.06 -0.03 -0.02 0.04 -0.01 3 1 -0.13 -0.05 0.23 0.03 -0.20 -0.03 -0.13 0.01 0.16 4 1 0.31 0.07 -0.04 0.18 -0.07 0.03 -0.19 0.01 0.03 5 1 -0.13 0.05 -0.23 0.03 0.20 0.03 0.13 0.01 0.16 6 1 0.31 -0.07 0.04 0.18 0.07 -0.03 0.19 0.01 0.03 7 6 0.00 0.02 0.17 -0.21 0.03 -0.03 -0.05 -0.04 -0.02 8 1 0.04 0.08 0.52 -0.06 -0.22 0.05 -0.03 0.07 0.43 9 6 -0.03 0.00 -0.15 0.00 0.34 0.01 -0.04 -0.01 -0.06 10 1 -0.01 0.01 0.02 0.07 0.36 0.19 0.10 0.05 0.45 11 6 0.00 -0.02 -0.17 -0.21 -0.03 0.03 0.05 -0.04 -0.02 12 1 0.04 -0.08 -0.52 -0.06 0.22 -0.05 0.03 0.07 0.43 13 6 -0.03 0.00 0.15 0.00 -0.34 -0.01 0.04 -0.01 -0.06 14 1 -0.01 -0.01 -0.02 0.07 -0.36 -0.19 -0.10 0.05 0.45 7 8 9 A A A Frequencies -- 761.6830 781.7480 856.7173 Red. masses -- 1.6513 1.4970 3.3201 Frc consts -- 0.5645 0.5390 1.4357 IR Inten -- 8.4137 0.7334 0.5888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 2 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 3 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 4 1 0.22 0.42 0.04 -0.11 0.00 -0.01 -0.05 0.04 0.10 5 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 6 1 -0.22 0.42 0.04 -0.11 0.00 0.01 -0.05 -0.04 -0.10 7 6 0.09 0.06 -0.02 0.01 0.04 0.12 -0.08 -0.02 0.04 8 1 0.13 0.06 0.24 -0.02 -0.03 -0.26 -0.14 0.05 -0.05 9 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 10 1 -0.06 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 11 6 -0.09 0.06 -0.02 0.01 -0.04 -0.12 -0.08 0.02 -0.04 12 1 -0.13 0.06 0.24 -0.02 0.03 0.26 -0.14 -0.05 0.05 13 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 14 1 0.06 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 10 11 12 A A A Frequencies -- 935.4890 969.2902 973.9661 Red. masses -- 2.2535 2.7473 1.3337 Frc consts -- 1.1619 1.5208 0.7454 IR Inten -- 5.5476 0.6721 2.2091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 -0.03 -0.03 0.08 0.04 -0.03 -0.02 0.00 2 6 0.15 0.05 -0.03 -0.03 -0.08 -0.04 0.03 -0.02 0.00 3 1 0.33 0.34 -0.04 -0.11 -0.19 -0.02 0.02 -0.08 -0.05 4 1 -0.14 0.16 -0.03 -0.05 0.12 0.04 -0.02 0.09 -0.01 5 1 -0.33 0.34 -0.04 -0.11 0.19 0.02 -0.02 -0.08 -0.05 6 1 0.14 0.16 -0.03 -0.05 -0.12 -0.04 0.02 0.09 -0.01 7 6 -0.05 0.04 0.01 0.12 0.20 -0.06 -0.03 -0.01 0.08 8 1 -0.18 0.24 -0.07 0.04 0.38 -0.05 -0.07 -0.12 -0.50 9 6 -0.08 -0.14 0.03 -0.05 0.09 0.00 -0.01 0.04 -0.07 10 1 -0.23 -0.15 0.04 -0.42 0.11 0.11 0.06 0.09 0.43 11 6 0.05 0.04 0.01 0.12 -0.20 0.06 0.03 -0.01 0.08 12 1 0.18 0.24 -0.07 0.04 -0.38 0.05 0.07 -0.12 -0.50 13 6 0.08 -0.14 0.03 -0.05 -0.09 0.00 0.01 0.04 -0.07 14 1 0.23 -0.15 0.04 -0.42 -0.11 -0.11 -0.06 0.09 0.43 13 14 15 A A A Frequencies -- 990.5692 1010.0253 1045.8746 Red. masses -- 1.2497 3.1856 2.0082 Frc consts -- 0.7225 1.9147 1.2943 IR Inten -- 0.0311 2.5986 1.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.16 0.09 -0.03 -0.02 0.00 0.18 2 6 0.00 -0.02 0.01 -0.16 0.09 -0.03 -0.02 0.00 -0.18 3 1 0.01 -0.03 -0.03 -0.25 0.18 0.25 -0.27 -0.01 0.29 4 1 -0.07 0.04 0.00 -0.09 -0.20 0.02 0.48 0.11 0.09 5 1 0.01 0.03 0.03 0.25 0.18 0.25 -0.27 0.01 -0.29 6 1 -0.07 -0.04 0.00 0.09 -0.20 0.02 0.48 -0.11 -0.09 7 6 -0.01 -0.02 -0.08 0.16 0.09 0.02 -0.01 -0.02 -0.01 8 1 0.07 0.05 0.57 0.13 0.03 -0.33 -0.04 0.00 -0.12 9 6 0.02 0.01 0.05 -0.01 -0.17 -0.01 0.01 -0.02 0.11 10 1 -0.04 -0.04 -0.39 0.00 -0.14 0.23 0.01 -0.05 -0.16 11 6 -0.01 0.02 0.08 -0.16 0.09 0.02 -0.01 0.02 0.01 12 1 0.07 -0.05 -0.57 -0.13 0.03 -0.33 -0.04 0.00 0.12 13 6 0.02 -0.01 -0.05 0.01 -0.17 -0.01 0.01 0.02 -0.11 14 1 -0.04 0.04 0.39 0.00 -0.14 0.23 0.01 0.05 0.16 16 17 18 A A A Frequencies -- 1073.7506 1176.9080 1191.6986 Red. masses -- 1.6881 1.0336 1.1395 Frc consts -- 1.1467 0.8435 0.9534 IR Inten -- 2.0786 0.0234 4.2612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.02 -0.01 0.02 0.02 0.01 -0.01 -0.05 2 6 -0.06 -0.13 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 3 1 -0.19 -0.38 -0.08 0.16 0.30 0.04 -0.20 -0.23 0.05 4 1 -0.19 0.26 0.04 0.05 -0.01 0.01 -0.38 0.48 0.00 5 1 -0.19 0.38 0.08 0.16 -0.30 -0.04 0.20 -0.23 0.05 6 1 -0.19 -0.26 -0.04 0.05 0.01 -0.01 0.38 0.48 0.00 7 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 8 1 0.15 -0.34 -0.05 0.22 -0.39 0.03 0.03 -0.06 -0.05 9 6 0.05 0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 10 1 0.17 0.05 0.04 -0.42 0.02 0.04 -0.11 -0.01 -0.08 11 6 0.01 0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 12 1 0.15 0.34 0.05 0.22 0.39 -0.03 -0.03 -0.06 -0.05 13 6 0.05 -0.04 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 14 1 0.17 -0.05 -0.04 -0.42 -0.02 -0.04 0.11 -0.01 -0.08 19 20 21 A A A Frequencies -- 1207.8607 1273.3110 1360.0317 Red. masses -- 1.0982 1.2085 1.2920 Frc consts -- 0.9440 1.1545 1.4080 IR Inten -- 0.7566 4.9962 0.5303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.06 0.05 -0.06 0.07 0.00 2 6 0.00 -0.02 0.00 -0.01 -0.06 -0.05 0.06 0.07 0.00 3 1 -0.05 -0.12 -0.02 0.27 0.41 0.00 -0.23 -0.40 -0.03 4 1 -0.04 0.05 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 5 1 0.05 -0.12 -0.02 0.27 -0.41 0.00 0.23 -0.40 -0.03 6 1 0.04 0.05 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 7 6 -0.02 0.03 0.01 -0.03 0.01 0.00 0.02 -0.04 0.01 8 1 -0.21 0.37 -0.05 -0.13 0.19 0.00 -0.15 0.29 -0.03 9 6 0.04 -0.03 0.01 0.03 0.02 -0.02 0.05 -0.01 0.00 10 1 0.53 -0.04 -0.07 0.21 0.02 0.00 -0.33 -0.01 0.04 11 6 0.02 0.03 0.01 -0.03 -0.01 0.00 -0.02 -0.04 0.01 12 1 0.21 0.37 -0.05 -0.13 -0.19 0.00 0.15 0.29 -0.03 13 6 -0.04 -0.03 0.01 0.03 -0.02 0.02 -0.05 -0.01 0.00 14 1 -0.53 -0.04 -0.07 0.21 -0.02 0.00 0.33 -0.01 0.04 22 23 24 A A A Frequencies -- 1369.4725 1409.6736 1448.0529 Red. masses -- 1.5834 1.5843 1.6796 Frc consts -- 1.7496 1.8549 2.0751 IR Inten -- 2.2973 1.4479 0.1127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 -0.03 -0.09 0.06 -0.01 -0.01 0.00 0.00 2 6 -0.05 -0.14 0.03 0.09 0.06 -0.01 -0.01 0.00 0.00 3 1 0.12 0.10 -0.01 -0.15 -0.34 -0.02 -0.08 -0.04 0.08 4 1 0.26 -0.59 -0.05 0.11 -0.12 -0.03 -0.11 -0.02 0.01 5 1 0.12 -0.10 0.01 0.15 -0.34 -0.02 -0.08 0.04 -0.08 6 1 0.26 0.59 0.05 -0.11 -0.12 -0.03 -0.11 0.02 -0.01 7 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.13 0.02 8 1 -0.06 0.08 -0.02 0.23 -0.38 0.03 -0.28 0.35 -0.03 9 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 10 1 0.14 0.02 -0.02 0.31 -0.06 -0.04 -0.48 0.05 0.06 11 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.13 -0.02 12 1 -0.06 -0.08 0.02 -0.23 -0.38 0.03 -0.28 -0.35 0.03 13 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 14 1 0.14 -0.02 0.02 -0.31 -0.06 -0.04 -0.48 -0.05 -0.06 25 26 27 A A A Frequencies -- 1481.6069 1493.3896 1656.8723 Red. masses -- 1.0792 1.1104 7.1836 Frc consts -- 1.3958 1.4590 11.6191 IR Inten -- 1.7655 2.1673 1.6845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 0.03 0.03 0.02 2 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 0.03 -0.03 -0.02 3 1 -0.16 0.11 0.47 -0.15 0.10 0.47 0.20 0.19 -0.07 4 1 0.42 0.24 -0.09 -0.43 -0.22 0.09 0.09 -0.02 -0.01 5 1 0.16 0.11 0.47 -0.15 -0.10 -0.47 0.20 -0.19 0.07 6 1 -0.42 0.24 -0.09 -0.43 0.22 -0.09 0.09 0.02 0.01 7 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.25 -0.28 0.01 8 1 -0.01 0.03 0.00 0.03 -0.03 0.01 0.04 0.18 -0.04 9 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.33 0.16 0.03 10 1 0.00 0.00 0.00 0.07 -0.01 -0.01 0.24 0.19 -0.07 11 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.25 0.28 -0.01 12 1 0.01 0.03 0.00 0.03 0.03 -0.01 0.04 -0.18 0.04 13 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.33 -0.16 -0.03 14 1 0.00 0.00 0.00 0.07 0.01 0.01 0.24 -0.19 0.07 28 29 30 A A A Frequencies -- 1720.7651 2978.8160 2989.4519 Red. masses -- 5.4397 1.0744 1.0696 Frc consts -- 9.4901 5.6169 5.6319 IR Inten -- 0.4856 15.3116 60.3992 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.01 -0.01 -0.05 -0.02 -0.01 -0.05 2 6 -0.04 0.01 0.00 -0.01 0.01 0.05 0.02 -0.01 -0.05 3 1 -0.12 -0.03 0.10 0.05 -0.03 0.04 -0.14 0.09 -0.09 4 1 0.07 0.01 -0.01 0.10 0.02 0.69 0.09 0.01 0.67 5 1 0.12 -0.03 0.10 0.05 0.03 -0.04 0.14 0.09 -0.09 6 1 -0.07 0.01 -0.01 0.10 -0.02 -0.69 -0.09 0.01 0.67 7 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 11 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3074.5895 3074.6916 3164.0528 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0529 6.0868 6.3919 IR Inten -- 39.2898 24.3316 0.1392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 0.04 0.03 -0.04 0.00 0.00 0.00 2 6 -0.04 0.03 -0.03 -0.04 0.03 -0.04 0.00 0.00 0.00 3 1 0.53 -0.34 0.29 0.53 -0.34 0.29 0.02 -0.01 0.01 4 1 -0.02 -0.01 -0.06 0.04 0.01 0.17 0.00 0.00 0.01 5 1 0.54 0.35 -0.29 -0.52 -0.33 0.28 -0.02 -0.01 0.01 6 1 -0.02 0.01 0.05 -0.04 0.01 0.17 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.26 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 10 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.26 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 14 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.43 0.05 34 35 36 A A A Frequencies -- 3170.9094 3185.6723 3194.8916 Red. masses -- 1.0860 1.0969 1.0991 Frc consts -- 6.4333 6.5585 6.6103 IR Inten -- 6.0792 53.1457 21.6527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 8 1 -0.35 -0.19 0.06 -0.38 -0.20 0.07 0.50 0.27 -0.09 9 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 10 1 0.00 0.57 -0.06 0.00 -0.55 0.06 0.00 0.40 -0.05 11 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 12 1 -0.35 0.19 -0.06 0.38 -0.20 0.07 0.50 -0.27 0.09 13 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 14 1 0.00 -0.57 0.06 0.00 -0.55 0.06 0.00 -0.40 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 356.88441 357.71230 674.52966 X 1.00000 -0.00019 0.00000 Y 0.00019 1.00000 -0.00108 Z 0.00000 0.00108 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24269 0.24213 0.12841 Rotational constants (GHZ): 5.05693 5.04523 2.67556 Zero-point vibrational energy 321541.1 (Joules/Mol) 76.85017 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.96 432.38 690.56 747.53 823.20 (Kelvin) 970.36 1095.89 1124.76 1232.62 1345.96 1394.59 1401.32 1425.21 1453.20 1504.78 1544.89 1693.31 1714.59 1737.84 1832.01 1956.78 1970.36 2028.20 2083.42 2131.70 2148.65 2383.87 2475.79 4285.85 4301.15 4423.64 4423.79 4552.36 4562.23 4583.47 4596.73 Zero-point correction= 0.122469 (Hartree/Particle) Thermal correction to Energy= 0.127656 Thermal correction to Enthalpy= 0.128600 Thermal correction to Gibbs Free Energy= 0.094208 Sum of electronic and zero-point Energies= -233.308494 Sum of electronic and thermal Energies= -233.303306 Sum of electronic and thermal Enthalpies= -233.302362 Sum of electronic and thermal Free Energies= -233.336755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.106 20.036 72.385 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.328 14.075 7.373 Vibration 1 0.633 1.855 2.237 Vibration 2 0.693 1.673 1.414 Vibration 3 0.836 1.294 0.710 Vibration 4 0.875 1.207 0.611 Vibration 5 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.465022D-43 -43.332527 -99.776830 Total V=0 0.997638D+13 12.998973 29.931241 Vib (Bot) 0.157216D-55 -55.803504 -128.492317 Vib (Bot) 1 0.105921D+01 0.024980 0.057519 Vib (Bot) 2 0.632640D+00 -0.198843 -0.457853 Vib (Bot) 3 0.348468D+00 -0.457837 -1.054209 Vib (Bot) 4 0.310801D+00 -0.507518 -1.168604 Vib (Bot) 5 0.268422D+00 -0.571182 -1.315195 Vib (V=0) 0.337284D+01 0.527996 1.215755 Vib (V=0) 1 0.167129D+01 0.223051 0.513595 Vib (V=0) 2 0.130637D+01 0.116066 0.267253 Vib (V=0) 3 0.110945D+01 0.045108 0.103865 Vib (V=0) 4 0.108872D+01 0.036918 0.085007 Vib (V=0) 5 0.106749D+01 0.028366 0.065315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105046D+06 5.021378 11.562149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018584 -0.000010915 -0.000006280 2 6 0.000018692 0.000010926 0.000006105 3 1 -0.000005450 0.000000730 0.000001091 4 1 -0.000001056 0.000001556 0.000004489 5 1 -0.000005602 -0.000000731 -0.000001148 6 1 -0.000001156 -0.000001705 -0.000004587 7 6 0.000007441 -0.000016263 -0.000001836 8 1 -0.000001282 0.000002304 0.000001724 9 6 -0.000016725 -0.000000362 0.000001560 10 1 -0.000001397 0.000000656 0.000003319 11 6 0.000007813 0.000016484 0.000001888 12 1 -0.000001353 -0.000002230 -0.000001925 13 6 -0.000017072 0.000000241 -0.000001088 14 1 -0.000001437 -0.000000691 -0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018692 RMS 0.000007568 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012894 RMS 0.000003278 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 --- 0.00256 0.00700 0.01188 0.01706 0.01815 Eigenvalues --- 0.02540 0.02637 0.03751 0.04042 0.04422 Eigenvalues --- 0.05128 0.07425 0.07897 0.09236 0.10022 Eigenvalues --- 0.10931 0.11351 0.12308 0.12338 0.17998 Eigenvalues --- 0.18245 0.20078 0.25828 0.27186 0.28314 Eigenvalues --- 0.31730 0.31886 0.32850 0.33582 0.33830 Eigenvalues --- 0.35673 0.35705 0.35795 0.35862 0.56389 Eigenvalues --- 0.57492 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019413 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 2.90852 0.00000 0.00000 0.00000 0.00000 2.90852 R2 2.08403 -0.00001 0.00000 -0.00002 -0.00002 2.08401 R3 2.07014 0.00000 0.00000 -0.00001 -0.00001 2.07013 R4 2.85686 0.00001 0.00000 0.00005 0.00005 2.85691 R5 2.07014 0.00000 0.00000 -0.00001 -0.00001 2.07013 R6 2.08403 -0.00001 0.00000 -0.00002 -0.00002 2.08401 R7 2.85686 0.00001 0.00000 0.00005 0.00005 2.85691 R8 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R9 2.53802 -0.00001 0.00000 -0.00003 -0.00003 2.53799 R10 2.77218 0.00001 0.00000 0.00003 0.00003 2.77221 R11 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R12 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R13 2.53802 -0.00001 0.00000 -0.00003 -0.00003 2.53799 R14 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 A1 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A2 1.91978 0.00000 0.00000 -0.00001 -0.00001 1.91977 A3 1.95331 0.00000 0.00000 0.00006 0.00006 1.95338 A4 1.84916 0.00000 0.00000 -0.00001 -0.00001 1.84915 A5 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A6 1.93500 0.00000 0.00000 -0.00006 -0.00006 1.93494 A7 1.91978 0.00000 0.00000 -0.00001 -0.00001 1.91977 A8 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A9 1.95332 0.00000 0.00000 0.00006 0.00006 1.95338 A10 1.84916 0.00000 0.00000 -0.00001 -0.00001 1.84915 A11 1.93500 0.00000 0.00000 -0.00006 -0.00006 1.93494 A12 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A13 2.10623 0.00000 0.00000 0.00002 0.00002 2.10625 A14 2.06990 0.00000 0.00000 -0.00004 -0.00004 2.06986 A15 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A16 2.10131 0.00000 0.00000 0.00005 0.00005 2.10135 A17 2.07181 0.00000 0.00000 -0.00003 -0.00003 2.07177 A18 2.10800 0.00000 0.00000 -0.00001 -0.00001 2.10798 A19 2.06990 0.00000 0.00000 -0.00004 -0.00004 2.06986 A20 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A21 2.10623 0.00000 0.00000 0.00002 0.00002 2.10625 A22 2.10131 0.00000 0.00000 0.00005 0.00005 2.10135 A23 2.07180 0.00000 0.00000 -0.00003 -0.00003 2.07177 A24 2.10800 0.00000 0.00000 -0.00001 -0.00001 2.10798 D1 0.79780 0.00000 0.00000 -0.00043 -0.00043 0.79737 D2 2.82378 0.00000 0.00000 -0.00042 -0.00042 2.82336 D3 -1.36134 0.00000 0.00000 -0.00039 -0.00039 -1.36172 D4 -1.22817 0.00000 0.00000 -0.00044 -0.00044 -1.22861 D5 0.79780 0.00000 0.00000 -0.00043 -0.00043 0.79737 D6 2.89588 0.00000 0.00000 -0.00040 -0.00040 2.89548 D7 2.89588 0.00000 0.00000 -0.00040 -0.00040 2.89548 D8 -1.36133 0.00000 0.00000 -0.00039 -0.00039 -1.36172 D9 0.73674 0.00000 0.00000 -0.00036 -0.00036 0.73638 D10 -0.52485 0.00000 0.00000 0.00024 0.00024 -0.52461 D11 2.68537 0.00000 0.00000 0.00024 0.00024 2.68561 D12 1.58548 0.00000 0.00000 0.00031 0.00031 1.58579 D13 -1.48748 0.00000 0.00000 0.00031 0.00031 -1.48717 D14 -2.67541 0.00000 0.00000 0.00025 0.00025 -2.67516 D15 0.53481 0.00000 0.00000 0.00025 0.00025 0.53506 D16 -0.52486 0.00000 0.00000 0.00025 0.00025 -0.52461 D17 2.68537 0.00000 0.00000 0.00024 0.00024 2.68561 D18 -2.67542 0.00000 0.00000 0.00026 0.00026 -2.67516 D19 0.53480 0.00000 0.00000 0.00026 0.00026 0.53506 D20 1.58547 0.00000 0.00000 0.00032 0.00032 1.58579 D21 -1.48749 0.00000 0.00000 0.00032 0.00032 -1.48717 D22 -3.08772 0.00000 0.00000 0.00000 0.00000 -3.08772 D23 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01620 D24 0.03350 0.00000 0.00000 -0.00001 -0.00001 0.03349 D25 3.10502 0.00000 0.00000 0.00000 0.00000 3.10501 D26 0.20110 0.00000 0.00000 -0.00014 -0.00014 0.20097 D27 -2.92052 0.00000 0.00000 -0.00013 -0.00013 -2.92066 D28 -2.92052 0.00000 0.00000 -0.00014 -0.00014 -2.92066 D29 0.24103 0.00000 0.00000 -0.00013 -0.00013 0.24090 D30 0.03349 0.00000 0.00000 0.00000 0.00000 0.03349 D31 3.10502 0.00000 0.00000 0.00000 0.00000 3.10501 D32 -3.08772 0.00000 0.00000 0.00000 0.00000 -3.08772 D33 -0.01620 0.00000 0.00000 0.00000 0.00000 -0.01620 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-4.953224D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1028 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5118 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1028 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5118 -DE/DX = 0.0 ! ! R8 R(7,8) 1.087 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3431 -DE/DX = 0.0 ! ! R10 R(7,11) 1.467 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3431 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.5618 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.9954 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.9167 -DE/DX = 0.0 ! ! A4 A(4,1,5) 105.9492 -DE/DX = 0.0 ! ! A5 A(4,1,13) 108.3546 -DE/DX = 0.0 ! ! A6 A(5,1,13) 110.8672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9954 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.5617 -DE/DX = 0.0 ! ! A9 A(1,2,9) 111.9167 -DE/DX = 0.0 ! ! A10 A(3,2,6) 105.9492 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.8672 -DE/DX = 0.0 ! ! A12 A(6,2,9) 108.3546 -DE/DX = 0.0 ! ! A13 A(8,7,9) 120.6782 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.5965 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.7153 -DE/DX = 0.0 ! ! A16 A(2,9,7) 120.396 -DE/DX = 0.0 ! ! A17 A(2,9,10) 118.7057 -DE/DX = 0.0 ! ! A18 A(7,9,10) 120.7794 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.5965 -DE/DX = 0.0 ! ! A20 A(7,11,13) 120.7153 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.6782 -DE/DX = 0.0 ! ! A22 A(1,13,11) 120.3961 -DE/DX = 0.0 ! ! A23 A(1,13,14) 118.7057 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.7794 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 45.7108 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 161.7905 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -77.9988 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -70.3689 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 45.7108 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 165.9215 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 165.9216 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -77.9987 -DE/DX = 0.0 ! ! D9 D(13,1,2,9) 42.212 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) -30.0718 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 153.8604 -DE/DX = 0.0 ! ! D12 D(4,1,13,11) 90.8413 -DE/DX = 0.0 ! ! D13 D(4,1,13,14) -85.2265 -DE/DX = 0.0 ! ! D14 D(5,1,13,11) -153.2899 -DE/DX = 0.0 ! ! D15 D(5,1,13,14) 30.6422 -DE/DX = 0.0 ! ! D16 D(1,2,9,7) -30.0722 -DE/DX = 0.0 ! ! D17 D(1,2,9,10) 153.8602 -DE/DX = 0.0 ! ! D18 D(3,2,9,7) -153.2905 -DE/DX = 0.0 ! ! D19 D(3,2,9,10) 30.642 -DE/DX = 0.0 ! ! D20 D(6,2,9,7) 90.8408 -DE/DX = 0.0 ! ! D21 D(6,2,9,10) -85.2268 -DE/DX = 0.0 ! ! D22 D(8,7,9,2) -176.9131 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) -0.9278 -DE/DX = 0.0 ! ! D24 D(11,7,9,2) 1.9192 -DE/DX = 0.0 ! ! D25 D(11,7,9,10) 177.9044 -DE/DX = 0.0 ! ! D26 D(8,7,11,12) 11.5225 -DE/DX = 0.0 ! ! D27 D(8,7,11,13) -167.3337 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) -167.3337 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) 13.8101 -DE/DX = 0.0 ! ! D30 D(7,11,13,1) 1.9188 -DE/DX = 0.0 ! ! D31 D(7,11,13,14) 177.9043 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) -176.9135 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -0.928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|6-31G(d,p)|C6H8|LB3714|20-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,-1.0514318879,0.3750178028,-0. 0404142327|C,-1.0485251177,-1.0967378326,0.4099434925|H,-0.2061822913, -1.6268661901,-0.0477495575|H,-0.8872142478,0.4281898544,-1.1296448402 |H,-0.2110558752,0.908413548,0.4170986354|H,-0.8838673365,-1.149268487 8,1.499138904|C,-3.5032940368,-1.0894534287,0.0663766139|H,-4.45195633 53,-1.5892417003,-0.1122332528|C,-2.355658331,-1.7866452487,0.09226198 54|H,-2.3561620428,-2.8645111193,-0.0498861484|C,-3.5060795563,0.35819 60195,0.3036919854|H,-4.4566362192,0.8542949441,0.4825147724|C,-2.3611 667236,1.0598416429,0.2775504047|H,-2.3658269787,2.1376977957,0.419697 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SMITH Job cpu time: 0 days 0 hours 2 minutes 52.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 11:55:05 2017.