Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2 \Cyclohexadiene B3LYP-6-31G(d).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12191 1.41893 0.04873 C -1.27173 0.72717 0.08023 C -1.27079 -0.72872 -0.08022 C -0.12008 -1.41909 -0.04875 H -2.23643 1.20686 0.22585 H -0.0893 2.49968 0.1592 H -2.23487 -1.20967 -0.22583 H -0.08622 -2.49979 -0.15926 C 1.2017 0.74868 -0.1843 H 1.46208 0.86755 -1.25889 H 2.00043 1.26739 0.38057 C 1.20266 -0.74719 0.18431 H 2.00208 -1.2649 -0.38053 H 1.46315 -0.86575 1.25891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3422 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5018 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4647 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3423 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1121 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1073 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5406 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1121 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.3983 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.912 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 115.6644 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.608 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 122.4034 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 116.9884 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6112 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.9896 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 122.3991 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 122.3938 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 121.9107 calculate D2E/DX2 analytically ! ! A12 A(8,4,12) 115.6702 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 107.9745 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 110.3353 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 113.3753 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9008 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5632 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.4107 calculate D2E/DX2 analytically ! ! A19 A(4,12,9) 113.373 calculate D2E/DX2 analytically ! ! A20 A(4,12,13) 110.3366 calculate D2E/DX2 analytically ! ! A21 A(4,12,14) 107.9737 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.4119 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5644 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9002 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.6594 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.4914 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 1.5681 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) -178.5827 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 98.2037 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) -146.4929 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) -23.379 calculate D2E/DX2 analytically ! ! D8 D(6,1,9,10) -80.0084 calculate D2E/DX2 analytically ! ! D9 D(6,1,9,11) 35.295 calculate D2E/DX2 analytically ! ! D10 D(6,1,9,12) 158.4089 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 10.6277 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -169.229 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,4) -169.2294 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,7) 10.9139 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) 179.6609 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,12) 1.571 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) -0.4902 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,12) -178.5802 calculate D2E/DX2 analytically ! ! D19 D(3,4,12,9) -23.3812 calculate D2E/DX2 analytically ! ! D20 D(3,4,12,13) -146.496 calculate D2E/DX2 analytically ! ! D21 D(3,4,12,14) 98.201 calculate D2E/DX2 analytically ! ! D22 D(8,4,12,9) 158.4081 calculate D2E/DX2 analytically ! ! D23 D(8,4,12,13) 35.2934 calculate D2E/DX2 analytically ! ! D24 D(8,4,12,14) -80.0096 calculate D2E/DX2 analytically ! ! D25 D(1,9,12,4) 32.5937 calculate D2E/DX2 analytically ! ! D26 D(1,9,12,13) 156.2161 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,14) -88.0936 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,4) -88.0953 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 35.5271 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 151.2174 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,4) 156.2151 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -80.1626 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 35.5277 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.121914 1.418928 0.048732 2 6 0 -1.271725 0.727167 0.080227 3 6 0 -1.270789 -0.728719 -0.080215 4 6 0 -0.120084 -1.419086 -0.048754 5 1 0 -2.236430 1.206861 0.225853 6 1 0 -0.089296 2.499680 0.159202 7 1 0 -2.234869 -1.209674 -0.225828 8 1 0 -0.086219 -2.499794 -0.159262 9 6 0 1.201698 0.748675 -0.184304 10 1 0 1.462079 0.867547 -1.258889 11 1 0 2.000434 1.267393 0.380567 12 6 0 1.202660 -0.747193 0.184311 13 1 0 2.002075 -1.264897 -0.380528 14 1 0 1.463153 -0.865751 1.258907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342233 0.000000 3 C 2.439043 1.464700 0.000000 4 C 2.839688 2.439122 1.342281 0.000000 5 H 2.132492 1.087184 2.184630 3.383774 0.000000 6 H 1.086873 2.132177 3.446129 3.924401 2.507191 7 H 3.383713 2.184644 1.087185 2.132492 2.458386 8 H 3.924400 3.446166 2.132173 1.086871 4.302443 9 C 1.501830 2.487621 2.882138 2.542571 3.492691 10 H 2.126718 3.047396 3.377263 3.032550 3.999820 11 H 2.153471 3.330026 3.859752 3.449360 4.240120 12 C 2.542628 2.882213 2.487622 1.501803 3.955679 13 H 3.449422 3.859842 3.330062 2.153464 4.943906 14 H 3.032609 3.377311 3.047370 2.126687 4.364612 6 7 8 9 10 6 H 0.000000 7 H 4.302446 0.000000 8 H 5.009608 2.507097 0.000000 9 C 2.202426 3.955610 3.494554 0.000000 10 H 2.661128 4.364572 3.865927 1.112053 0.000000 11 H 2.436084 4.943821 4.340188 1.107306 1.771304 12 C 3.494562 3.492665 2.202467 1.540616 2.181172 13 H 4.340182 4.240127 2.436165 2.175679 2.368635 14 H 3.865951 3.999761 2.661175 2.181190 3.056734 11 12 13 14 11 H 0.000000 12 C 2.175665 0.000000 13 H 2.644194 1.107305 0.000000 14 H 2.368640 1.112056 1.771299 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 0.121921 -1.418927 0.048732 2 6 0 1.271729 -0.727161 0.080227 3 6 0 1.270786 0.728725 -0.080215 4 6 0 0.120077 1.419087 -0.048754 5 1 0 2.236436 -1.206850 0.225853 6 1 0 0.089308 -2.499680 0.159202 7 1 0 2.234863 1.209685 -0.225828 8 1 0 0.086207 2.499794 -0.159262 9 6 0 -1.201694 -0.748681 -0.184304 10 1 0 -1.462075 -0.867554 -1.258889 11 1 0 -2.000428 -1.267403 0.380567 12 6 0 -1.202664 0.747187 0.184311 13 1 0 -2.002081 1.264887 -0.380528 14 1 0 -1.463157 0.865744 1.258907 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833035 5.0086690 2.6461490 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3726274975 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417415936 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 8.56D-02 1.57D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.22D-02 3.93D-02. 39 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 9.96D-05 2.02D-03. 39 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.65D-07 7.01D-05. 39 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 1.66D-10 2.18D-06. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 1.28D-13 4.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 215 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83032 -0.73573 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58447 -0.50003 -0.47829 -0.44088 -0.41874 Alpha occ. eigenvalues -- -0.40869 -0.38386 -0.36357 -0.32907 -0.31185 Alpha occ. eigenvalues -- -0.30072 -0.20324 Alpha virt. eigenvalues -- -0.01721 0.08838 0.09758 0.13409 0.13698 Alpha virt. eigenvalues -- 0.14995 0.16856 0.17483 0.19443 0.21605 Alpha virt. eigenvalues -- 0.23696 0.26272 0.26639 0.34703 0.42532 Alpha virt. eigenvalues -- 0.48708 0.50173 0.52889 0.54720 0.58423 Alpha virt. eigenvalues -- 0.58824 0.60859 0.61081 0.63701 0.64831 Alpha virt. eigenvalues -- 0.65618 0.66085 0.71681 0.73289 0.76724 Alpha virt. eigenvalues -- 0.83293 0.85248 0.85694 0.86750 0.87677 Alpha virt. eigenvalues -- 0.90709 0.91016 0.93844 0.94476 0.96803 Alpha virt. eigenvalues -- 1.04661 1.06102 1.07650 1.16834 1.23540 Alpha virt. eigenvalues -- 1.34776 1.36538 1.41154 1.49500 1.51540 Alpha virt. eigenvalues -- 1.58298 1.62099 1.72410 1.75305 1.85139 Alpha virt. eigenvalues -- 1.87249 1.87521 1.93253 1.96235 2.00913 Alpha virt. eigenvalues -- 2.04286 2.06408 2.16609 2.19662 2.21807 Alpha virt. eigenvalues -- 2.23964 2.33847 2.36165 2.39495 2.51277 Alpha virt. eigenvalues -- 2.54007 2.56769 2.61871 2.67866 2.69146 Alpha virt. eigenvalues -- 2.74923 2.96041 3.20059 4.09489 4.16574 Alpha virt. eigenvalues -- 4.17128 4.36364 4.39084 4.62044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922755 0.670277 -0.031659 -0.037652 -0.049854 0.361648 2 C 0.670277 4.825934 0.429142 -0.031660 0.361995 -0.035669 3 C -0.031659 0.429142 4.825987 0.670262 -0.049165 0.005229 4 C -0.037652 -0.031660 0.670262 4.922768 0.006191 0.000227 5 H -0.049854 0.361995 -0.049165 0.006191 0.615773 -0.007569 6 H 0.361648 -0.035669 0.005229 0.000227 -0.007569 0.604665 7 H 0.006191 -0.049163 0.361991 -0.049850 -0.005761 -0.000167 8 H 0.000227 0.005229 -0.035668 0.361648 -0.000167 0.000012 9 C 0.372518 -0.030614 -0.028938 -0.028673 0.006350 -0.055440 10 H -0.041565 -0.006245 0.003185 0.001168 -0.000180 0.002227 11 H -0.030328 0.002293 0.000788 0.003498 -0.000145 -0.004135 12 C -0.028670 -0.028933 -0.030618 0.372521 -0.000089 0.004290 13 H 0.003498 0.000788 0.002294 -0.030328 0.000009 -0.000150 14 H 0.001167 0.003185 -0.006246 -0.041568 0.000013 -0.000053 7 8 9 10 11 12 1 C 0.006191 0.000227 0.372518 -0.041565 -0.030328 -0.028670 2 C -0.049163 0.005229 -0.030614 -0.006245 0.002293 -0.028933 3 C 0.361991 -0.035668 -0.028938 0.003185 0.000788 -0.030618 4 C -0.049850 0.361648 -0.028673 0.001168 0.003498 0.372521 5 H -0.005761 -0.000167 0.006350 -0.000180 -0.000145 -0.000089 6 H -0.000167 0.000012 -0.055440 0.002227 -0.004135 0.004290 7 H 0.615776 -0.007569 -0.000089 0.000013 0.000009 0.006350 8 H -0.007569 0.604660 0.004290 -0.000053 -0.000150 -0.055437 9 C -0.000089 0.004290 5.040215 0.360163 0.365530 0.362455 10 H 0.000013 -0.000053 0.360163 0.609678 -0.037878 -0.035399 11 H 0.000009 -0.000150 0.365530 -0.037878 0.600981 -0.032530 12 C 0.006350 -0.055437 0.362455 -0.035399 -0.032530 5.040207 13 H -0.000145 -0.004135 -0.032528 -0.009116 0.001306 0.365531 14 H -0.000180 0.002227 -0.035399 0.006396 -0.009116 0.360165 13 14 1 C 0.003498 0.001167 2 C 0.000788 0.003185 3 C 0.002294 -0.006246 4 C -0.030328 -0.041568 5 H 0.000009 0.000013 6 H -0.000150 -0.000053 7 H -0.000145 -0.000180 8 H -0.004135 0.002227 9 C -0.032528 -0.035399 10 H -0.009116 0.006396 11 H 0.001306 -0.009116 12 C 0.365531 0.360165 13 H 0.600980 -0.037880 14 H -0.037880 0.609682 Mulliken charges: 1 1 C -0.118555 2 C -0.116558 3 C -0.116585 4 C -0.118552 5 H 0.122599 6 H 0.124886 7 H 0.122595 8 H 0.124887 9 C -0.299841 10 H 0.147607 11 H 0.139875 12 C -0.299840 13 H 0.139876 14 H 0.147606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006331 2 C 0.006041 3 C 0.006010 4 C 0.006335 9 C -0.012359 12 C -0.012359 APT charges: 1 1 C -0.523231 2 C -0.519975 3 C -0.520029 4 C -0.523217 5 H 0.521246 6 H 0.515279 7 H 0.521238 8 H 0.515292 9 C -0.867793 10 H 0.399222 11 H 0.475264 12 C -0.867789 13 H 0.475274 14 H 0.399219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007952 2 C 0.001271 3 C 0.001209 4 C -0.007925 9 C 0.006692 12 C 0.006704 Electronic spatial extent (au): = 510.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4277 Y= -0.0003 Z= 0.0000 Tot= 0.4277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1727 YY= -34.7568 ZZ= -38.5358 XY= 0.0004 XZ= 0.0003 YZ= -0.4002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6491 YY= 1.0650 ZZ= -2.7141 XY= 0.0004 XZ= 0.0003 YZ= -0.4002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6540 YYY= -0.0012 ZZZ= 0.0001 XYY= -0.6949 XXY= 0.0037 XXZ= 0.0006 XZZ= -2.9750 YZZ= -0.0020 YYZ= -0.0007 XYZ= -0.4071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9896 YYYY= -298.6552 ZZZZ= -58.1356 XXXY= 0.0026 XXXZ= 0.0061 YYYX= -0.0048 YYYZ= -3.7633 ZZZX= -0.0009 ZZZY= 1.5725 XXYY= -104.0445 XXZZ= -65.0872 YYZZ= -66.6049 XXYZ= -2.9541 YYXZ= -0.0015 ZZXY= 0.0019 N-N= 2.183726274975D+02 E-N=-9.765300147904D+02 KE= 2.310713246624D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.382 -0.001 104.584 0.001 -1.644 50.832 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001439429 0.004621945 0.003882084 2 6 0.001056406 -0.000094536 0.001541411 3 6 0.001090459 0.000059794 -0.001541402 4 6 -0.001494940 -0.004596713 -0.003883779 5 1 0.001291773 0.003306806 -0.000436556 6 1 -0.004404100 0.001346229 -0.000329325 7 1 0.001294739 -0.003301552 0.000435842 8 1 -0.004395371 -0.001351581 0.000330402 9 6 0.008395757 0.000098425 -0.004634168 10 1 -0.000449129 -0.000076763 0.005053935 11 1 -0.004447938 -0.002298916 -0.004587670 12 6 0.008400039 -0.000086445 0.004638496 13 1 -0.004450412 0.002294644 0.004585788 14 1 -0.000447855 0.000078662 -0.005055059 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400039 RMS 0.003380407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006625659 RMS 0.002402811 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00109 0.00702 0.01191 0.01731 0.01788 Eigenvalues --- 0.02549 0.02627 0.03938 0.04029 0.04465 Eigenvalues --- 0.04978 0.07856 0.08258 0.09808 0.10530 Eigenvalues --- 0.11066 0.11516 0.12467 0.12607 0.18210 Eigenvalues --- 0.18296 0.20643 0.26502 0.28181 0.29030 Eigenvalues --- 0.30426 0.30706 0.31681 0.32253 0.33821 Eigenvalues --- 0.35902 0.35944 0.36035 0.36060 0.56720 Eigenvalues --- 0.57785 RFO step: Lambda=-2.48173369D-03 EMin= 1.08596482D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04328024 RMS(Int)= 0.00114957 Iteration 2 RMS(Cart)= 0.00127870 RMS(Int)= 0.00042149 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00042149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53645 -0.00173 0.00000 0.00053 0.00070 2.53715 R2 2.05389 0.00117 0.00000 0.00210 0.00210 2.05599 R3 2.83805 0.00593 0.00000 0.01808 0.01801 2.85606 R4 2.76788 0.00396 0.00000 0.00426 0.00451 2.77240 R5 2.05448 0.00025 0.00000 0.00101 0.00101 2.05549 R6 2.53654 -0.00178 0.00000 0.00044 0.00061 2.53715 R7 2.05448 0.00025 0.00000 0.00101 0.00101 2.05549 R8 2.05389 0.00117 0.00000 0.00211 0.00211 2.05599 R9 2.83800 0.00595 0.00000 0.01813 0.01806 2.85606 R10 2.10148 -0.00500 0.00000 -0.01669 -0.01669 2.08478 R11 2.09251 -0.00663 0.00000 -0.02070 -0.02070 2.07181 R12 2.91134 0.00335 0.00000 0.00356 0.00316 2.91450 R13 2.09250 -0.00662 0.00000 -0.02070 -0.02070 2.07181 R14 2.10148 -0.00500 0.00000 -0.01670 -0.01670 2.08478 A1 2.13625 -0.00351 0.00000 -0.02857 -0.02840 2.10785 A2 2.12777 -0.00197 0.00000 -0.01735 -0.01808 2.10969 A3 2.01872 0.00546 0.00000 0.04499 0.04507 2.06380 A4 2.10501 0.00167 0.00000 0.00415 0.00381 2.10882 A5 2.13634 -0.00443 0.00000 -0.02998 -0.02990 2.10644 A6 2.04183 0.00276 0.00000 0.02587 0.02595 2.06778 A7 2.10506 0.00166 0.00000 0.00410 0.00376 2.10882 A8 2.04185 0.00276 0.00000 0.02585 0.02592 2.06778 A9 2.13627 -0.00443 0.00000 -0.02991 -0.02983 2.10644 A10 2.13617 -0.00351 0.00000 -0.02850 -0.02833 2.10785 A11 2.12774 -0.00196 0.00000 -0.01733 -0.01806 2.10969 A12 2.01883 0.00545 0.00000 0.04490 0.04498 2.06380 A13 1.88451 0.00056 0.00000 0.00884 0.00948 1.89399 A14 1.92571 -0.00071 0.00000 0.00152 0.00177 1.92749 A15 1.97877 0.00001 0.00000 -0.01244 -0.01389 1.96488 A16 1.84832 -0.00073 0.00000 -0.00302 -0.00323 1.84509 A17 1.91224 0.00015 0.00000 0.00267 0.00284 1.91508 A18 1.90958 0.00067 0.00000 0.00313 0.00379 1.91337 A19 1.97873 0.00002 0.00000 -0.01241 -0.01385 1.96488 A20 1.92574 -0.00071 0.00000 0.00149 0.00175 1.92749 A21 1.88450 0.00056 0.00000 0.00885 0.00949 1.89399 A22 1.90960 0.00067 0.00000 0.00311 0.00378 1.91337 A23 1.91226 0.00014 0.00000 0.00265 0.00282 1.91508 A24 1.84831 -0.00073 0.00000 -0.00301 -0.00322 1.84509 D1 3.13565 -0.00080 0.00000 -0.03004 -0.02915 3.10650 D2 -0.00858 -0.00008 0.00000 -0.00789 -0.00750 -0.01608 D3 0.02737 -0.00014 0.00000 0.00414 0.00399 0.03135 D4 -3.11686 0.00058 0.00000 0.02630 0.02564 -3.09122 D5 1.71398 0.00001 0.00000 -0.06854 -0.06866 1.64532 D6 -2.55678 -0.00093 0.00000 -0.06635 -0.06618 -2.62296 D7 -0.40804 -0.00058 0.00000 -0.07012 -0.06989 -0.47793 D8 -1.39641 0.00078 0.00000 -0.03527 -0.03505 -1.43146 D9 0.61601 -0.00016 0.00000 -0.03309 -0.03257 0.58345 D10 2.76476 0.00019 0.00000 -0.03686 -0.03629 2.72847 D11 0.18549 0.00065 0.00000 0.03275 0.03290 0.21839 D12 -2.95360 -0.00002 0.00000 0.01184 0.01179 -2.94181 D13 -2.95361 -0.00002 0.00000 0.01184 0.01180 -2.94181 D14 0.19048 -0.00069 0.00000 -0.00908 -0.00931 0.18117 D15 3.13567 -0.00080 0.00000 -0.03007 -0.02918 3.10650 D16 0.02742 -0.00014 0.00000 0.00410 0.00394 0.03136 D17 -0.00856 -0.00008 0.00000 -0.00791 -0.00752 -0.01608 D18 -3.11681 0.00058 0.00000 0.02626 0.02560 -3.09122 D19 -0.40808 -0.00058 0.00000 -0.07008 -0.06986 -0.47794 D20 -2.55684 -0.00093 0.00000 -0.06630 -0.06613 -2.62296 D21 1.71393 0.00001 0.00000 -0.06849 -0.06861 1.64532 D22 2.76474 0.00019 0.00000 -0.03684 -0.03627 2.72847 D23 0.61599 -0.00016 0.00000 -0.03306 -0.03254 0.58344 D24 -1.39643 0.00078 0.00000 -0.03525 -0.03503 -1.43146 D25 0.56887 0.00121 0.00000 0.10034 0.10057 0.66943 D26 2.72648 0.00081 0.00000 0.09582 0.09587 2.82235 D27 -1.53752 0.00039 0.00000 0.09545 0.09573 -1.44179 D28 -1.53755 0.00039 0.00000 0.09547 0.09575 -1.44180 D29 0.62006 -0.00001 0.00000 0.09094 0.09105 0.71112 D30 2.63924 -0.00044 0.00000 0.09057 0.09092 2.73016 D31 2.72647 0.00081 0.00000 0.09583 0.09588 2.82235 D32 -1.39910 0.00041 0.00000 0.09131 0.09118 -1.30792 D33 0.62008 -0.00002 0.00000 0.09094 0.09104 0.71112 Item Value Threshold Converged? Maximum Force 0.006626 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.156261 0.001800 NO RMS Displacement 0.043588 0.001200 NO Predicted change in Energy=-1.404590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113305 1.424918 0.077245 2 6 0 -1.258926 0.725337 0.104036 3 6 0 -1.258016 -0.726920 -0.104040 4 6 0 -0.111519 -1.425066 -0.077244 5 1 0 -2.211454 1.225829 0.263206 6 1 0 -0.118305 2.506025 0.199285 7 1 0 -2.209916 -1.228603 -0.263213 8 1 0 -0.115170 -2.506179 -0.199288 9 6 0 1.205192 0.743362 -0.207824 10 1 0 1.417273 0.828103 -1.287144 11 1 0 2.024453 1.267831 0.297877 12 6 0 1.206122 -0.741860 0.207832 13 1 0 2.026044 -1.265302 -0.297862 14 1 0 1.418300 -0.826337 1.287153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342602 0.000000 3 C 2.444102 1.467088 0.000000 4 C 2.854169 2.444104 1.342603 0.000000 5 H 2.115762 1.087720 2.203892 3.398953 0.000000 6 H 1.087985 2.116823 3.441349 3.940812 2.454437 7 H 3.398950 2.203891 1.087720 2.115763 2.510250 8 H 3.940811 3.441349 2.116821 1.087985 4.305367 9 C 1.511362 2.483839 2.870521 2.540248 3.482544 10 H 2.135512 3.017944 3.312854 2.979570 3.966035 11 H 2.154846 3.333535 3.862016 3.457570 4.236257 12 C 2.540249 2.870523 2.483840 1.511362 3.943943 13 H 3.457572 3.862020 3.333537 2.154848 4.947415 14 H 2.979571 3.312854 3.017941 2.135510 4.293596 6 7 8 9 10 6 H 0.000000 7 H 4.305368 0.000000 8 H 5.028027 2.454434 0.000000 9 C 2.241509 3.943941 3.507555 0.000000 10 H 2.717148 4.293597 3.827434 1.103219 0.000000 11 H 2.476743 4.947412 4.366727 1.096353 1.753374 12 C 3.507554 3.482544 2.241512 1.542289 2.178147 13 H 4.366726 4.236260 2.476749 2.171782 2.394082 14 H 3.827434 3.966031 2.717150 2.178148 3.060095 11 12 13 14 11 H 0.000000 12 C 2.171781 0.000000 13 H 2.602244 1.096353 0.000000 14 H 2.394083 1.103219 1.753373 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 0.118088 -1.425824 0.059903 2 6 0 1.264134 -0.727317 0.095197 3 6 0 1.264105 0.727365 -0.095196 4 6 0 0.118031 1.425829 -0.059904 5 1 0 2.216357 -1.230285 0.248261 6 1 0 0.122432 -2.508339 0.168782 7 1 0 2.216309 1.230370 -0.248260 8 1 0 0.122339 2.508344 -0.168786 9 6 0 -1.199994 -0.740051 -0.216846 10 1 0 -1.412125 -0.811527 -1.297116 11 1 0 -2.019575 -1.270136 0.282441 12 6 0 -1.200024 0.740005 0.216847 13 1 0 -2.019627 1.270058 -0.282438 14 1 0 -1.412153 0.811474 1.297117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0482601 5.0273297 2.6556396 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3323577127 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Cyclohexadiene B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002914 0.000000 0.000306 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418803284 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068454 0.000276894 0.000322258 2 6 -0.000074103 -0.000030039 -0.000033963 3 6 -0.000073776 0.000029727 0.000033995 4 6 0.000067505 -0.000276398 -0.000322456 5 1 0.000018765 0.000057169 -0.000019514 6 1 -0.000151217 0.000024166 0.000079906 7 1 0.000018918 -0.000057287 0.000019482 8 1 -0.000150672 -0.000024344 -0.000079819 9 6 0.000212593 -0.000153722 0.000035305 10 1 -0.000411944 -0.000088803 -0.000148283 11 1 0.000337692 0.000118266 -0.000241447 12 6 0.000211801 0.000153721 -0.000035166 13 1 0.000337818 -0.000117835 0.000241319 14 1 -0.000411834 0.000088485 0.000148385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411944 RMS 0.000180216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284880 RMS 0.000116169 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= -1.39D-03 DEPred=-1.40D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0898D+00 Trust test= 9.88D-01 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00702 0.01189 0.01731 0.01786 Eigenvalues --- 0.02548 0.02625 0.03937 0.04041 0.04465 Eigenvalues --- 0.04997 0.07855 0.08257 0.09811 0.10526 Eigenvalues --- 0.10946 0.11510 0.12464 0.12545 0.18196 Eigenvalues --- 0.18209 0.20622 0.26398 0.28177 0.28816 Eigenvalues --- 0.30425 0.30659 0.31680 0.32472 0.33688 Eigenvalues --- 0.35902 0.35927 0.36022 0.36060 0.56712 Eigenvalues --- 0.57801 RFO step: Lambda=-2.80026143D-04 EMin= 1.13820228D-03 Quartic linear search produced a step of 0.12081. Iteration 1 RMS(Cart)= 0.05586490 RMS(Int)= 0.00167632 Iteration 2 RMS(Cart)= 0.00194012 RMS(Int)= 0.00047489 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00047489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53715 0.00007 0.00008 0.00204 0.00235 2.53950 R2 2.05599 0.00003 0.00025 -0.00066 -0.00040 2.05559 R3 2.85606 0.00028 0.00218 -0.00123 0.00079 2.85685 R4 2.77240 0.00008 0.00055 -0.00001 0.00092 2.77332 R5 2.05549 0.00001 0.00012 -0.00003 0.00010 2.05559 R6 2.53715 0.00007 0.00007 0.00205 0.00235 2.53950 R7 2.05549 0.00001 0.00012 -0.00002 0.00010 2.05559 R8 2.05599 0.00003 0.00025 -0.00066 -0.00040 2.05559 R9 2.85606 0.00028 0.00218 -0.00124 0.00079 2.85685 R10 2.08478 0.00006 -0.00202 0.00410 0.00208 2.08687 R11 2.07181 0.00020 -0.00250 0.00293 0.00042 2.07223 R12 2.91450 0.00015 0.00038 -0.00980 -0.00988 2.90462 R13 2.07181 0.00020 -0.00250 0.00293 0.00042 2.07223 R14 2.08478 0.00006 -0.00202 0.00410 0.00209 2.08687 A1 2.10785 -0.00013 -0.00343 0.00626 0.00332 2.11117 A2 2.10969 -0.00008 -0.00218 -0.01042 -0.01363 2.09606 A3 2.06380 0.00021 0.00545 0.00397 0.00987 2.07367 A4 2.10882 0.00006 0.00046 -0.00378 -0.00381 2.10500 A5 2.10644 -0.00009 -0.00361 0.00604 0.00267 2.10910 A6 2.06778 0.00003 0.00313 -0.00226 0.00111 2.06889 A7 2.10882 0.00006 0.00045 -0.00377 -0.00382 2.10500 A8 2.06778 0.00003 0.00313 -0.00226 0.00111 2.06889 A9 2.10644 -0.00009 -0.00360 0.00603 0.00266 2.10910 A10 2.10785 -0.00013 -0.00342 0.00625 0.00332 2.11117 A11 2.10969 -0.00008 -0.00218 -0.01043 -0.01363 2.09606 A12 2.06380 0.00021 0.00543 0.00398 0.00987 2.07367 A13 1.89399 -0.00005 0.00115 -0.00020 0.00142 1.89541 A14 1.92749 0.00000 0.00021 0.01033 0.01113 1.93862 A15 1.96488 -0.00002 -0.00168 -0.01592 -0.01954 1.94534 A16 1.84509 0.00001 -0.00039 0.00644 0.00577 1.85087 A17 1.91508 0.00000 0.00034 -0.00391 -0.00332 1.91176 A18 1.91337 0.00005 0.00046 0.00454 0.00581 1.91918 A19 1.96488 -0.00002 -0.00167 -0.01592 -0.01954 1.94534 A20 1.92749 0.00000 0.00021 0.01033 0.01113 1.93862 A21 1.89399 -0.00005 0.00115 -0.00020 0.00142 1.89541 A22 1.91337 0.00005 0.00046 0.00454 0.00581 1.91918 A23 1.91508 0.00000 0.00034 -0.00391 -0.00332 1.91176 A24 1.84509 0.00001 -0.00039 0.00644 0.00577 1.85086 D1 3.10650 -0.00005 -0.00352 -0.00008 -0.00332 3.10318 D2 -0.01608 -0.00001 -0.00091 0.00000 -0.00081 -0.01689 D3 0.03135 0.00000 0.00048 0.00328 0.00373 0.03509 D4 -3.09122 0.00004 0.00310 0.00335 0.00624 -3.08498 D5 1.64532 -0.00013 -0.00829 -0.08401 -0.09232 1.55300 D6 -2.62296 -0.00014 -0.00800 -0.07074 -0.07833 -2.70129 D7 -0.47793 -0.00009 -0.00844 -0.06859 -0.07666 -0.55460 D8 -1.43146 -0.00007 -0.00423 -0.08084 -0.08520 -1.51666 D9 0.58345 -0.00008 -0.00393 -0.06757 -0.07121 0.51223 D10 2.72847 -0.00003 -0.00438 -0.06542 -0.06954 2.65893 D11 0.21839 0.00005 0.00397 0.03281 0.03657 0.25495 D12 -2.94181 0.00001 0.00142 0.03282 0.03413 -2.90768 D13 -2.94181 0.00001 0.00143 0.03282 0.03414 -2.90768 D14 0.18117 -0.00003 -0.00112 0.03284 0.03170 0.21288 D15 3.10650 -0.00005 -0.00353 -0.00008 -0.00332 3.10318 D16 0.03136 0.00000 0.00048 0.00328 0.00373 0.03508 D17 -0.01608 -0.00001 -0.00091 0.00000 -0.00081 -0.01689 D18 -3.09122 0.00004 0.00309 0.00336 0.00624 -3.08498 D19 -0.47794 -0.00009 -0.00844 -0.06859 -0.07666 -0.55459 D20 -2.62296 -0.00014 -0.00799 -0.07074 -0.07832 -2.70129 D21 1.64532 -0.00013 -0.00829 -0.08401 -0.09231 1.55301 D22 2.72847 -0.00003 -0.00438 -0.06542 -0.06954 2.65893 D23 0.58344 -0.00008 -0.00393 -0.06756 -0.07121 0.51224 D24 -1.43146 -0.00007 -0.00423 -0.08084 -0.08519 -1.51666 D25 0.66943 0.00014 0.01215 0.09790 0.10999 0.77943 D26 2.82235 0.00016 0.01158 0.10340 0.11484 2.93719 D27 -1.44179 0.00020 0.01157 0.11152 0.12322 -1.31857 D28 -1.44180 0.00020 0.01157 0.11152 0.12323 -1.31857 D29 0.71112 0.00023 0.01100 0.11702 0.12808 0.83919 D30 2.73016 0.00027 0.01098 0.12514 0.13646 2.86662 D31 2.82235 0.00016 0.01158 0.10340 0.11485 2.93719 D32 -1.30792 0.00019 0.01102 0.10890 0.11969 -1.18823 D33 0.71112 0.00023 0.01100 0.11702 0.12807 0.83919 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.189723 0.001800 NO RMS Displacement 0.056281 0.001200 NO Predicted change in Energy=-1.908571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102114 1.421890 0.102141 2 6 0 -1.248904 0.721792 0.127780 3 6 0 -1.247998 -0.723361 -0.127786 4 6 0 -0.100332 -1.422024 -0.102138 5 1 0 -2.199410 1.215258 0.318244 6 1 0 -0.100338 2.498782 0.255585 7 1 0 -2.197884 -1.218018 -0.318255 8 1 0 -0.097210 -2.498914 -0.255582 9 6 0 1.199795 0.732023 -0.236374 10 1 0 1.342415 0.766404 -1.330908 11 1 0 2.053545 1.266218 0.197480 12 6 0 1.200710 -0.730528 0.236384 13 1 0 2.055130 -1.263652 -0.197468 14 1 0 1.343369 -0.764735 1.330918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343845 0.000000 3 C 2.442953 1.467577 0.000000 4 C 2.851242 2.442955 1.343847 0.000000 5 H 2.118501 1.087772 2.205079 3.396779 0.000000 6 H 1.087771 2.119724 3.441846 3.937092 2.461192 7 H 3.396777 2.205080 1.087772 2.118501 2.515148 8 H 3.937092 3.441847 2.119725 1.087771 4.306228 9 C 1.511779 2.475649 2.849846 2.519577 3.477889 10 H 2.137746 2.974003 3.221358 2.894929 3.932646 11 H 2.163374 3.347749 3.868386 3.457688 4.254974 12 C 2.519578 2.849848 2.475649 1.511779 3.918367 13 H 3.457688 3.868386 3.347749 2.163374 4.950966 14 H 2.894934 3.221363 2.974006 2.137745 4.182961 6 7 8 9 10 6 H 0.000000 7 H 4.306228 0.000000 8 H 5.023770 2.461190 0.000000 9 C 2.248067 3.918365 3.481600 0.000000 10 H 2.756743 4.182955 3.727083 1.104322 0.000000 11 H 2.482297 4.950965 4.359728 1.096578 1.758263 12 C 3.481600 3.477889 2.248069 1.537061 2.171933 13 H 4.359726 4.254974 2.482300 2.171596 2.431826 14 H 3.727086 3.932647 2.756743 2.171935 3.070783 11 12 13 14 11 H 0.000000 12 C 2.171597 0.000000 13 H 2.560513 1.096578 0.000000 14 H 2.431830 1.104322 1.758263 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 0.110505 -1.424054 0.066743 2 6 0 1.257712 -0.725495 0.109772 3 6 0 1.257670 0.725567 -0.109772 4 6 0 0.110421 1.424061 -0.066742 5 1 0 2.207923 -1.224113 0.287893 6 1 0 0.108086 -2.504429 0.193357 7 1 0 2.207851 1.224242 -0.287893 8 1 0 0.107941 2.504436 -0.193356 9 6 0 -1.190991 -0.725205 -0.254493 10 1 0 -1.333629 -0.732269 -1.349542 11 1 0 -2.045061 -1.269516 0.165952 12 6 0 -1.191034 0.725136 0.254493 13 1 0 -2.045135 1.269395 -0.165955 14 1 0 -1.333676 0.732195 1.349542 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0620589 5.0523508 2.6878074 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7584191455 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Cyclohexadiene B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003938 0.000000 -0.000005 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418865131 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401320 0.000137779 -0.000576487 2 6 0.000079780 -0.000095246 -0.000023109 3 6 0.000081227 0.000094093 0.000023173 4 6 -0.000403124 -0.000137112 0.000576347 5 1 0.000053788 0.000077182 0.000039230 6 1 -0.000182237 0.000025878 0.000024255 7 1 0.000053837 -0.000076991 -0.000039235 8 1 -0.000181983 -0.000026084 -0.000024203 9 6 0.000816307 0.000537822 0.000502211 10 1 -0.000083927 -0.000031743 0.000363774 11 1 -0.000282858 0.000135999 0.000033603 12 6 0.000817139 -0.000537014 -0.000502123 13 1 -0.000282640 -0.000136447 -0.000033643 14 1 -0.000083989 0.000031883 -0.000363792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817139 RMS 0.000310282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609433 RMS 0.000178025 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 2 3 DE= -6.18D-05 DEPred=-1.91D-04 R= 3.24D-01 Trust test= 3.24D-01 RLast= 4.66D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00246 0.00702 0.01187 0.01734 0.01786 Eigenvalues --- 0.02548 0.02628 0.03937 0.04071 0.04463 Eigenvalues --- 0.05046 0.07854 0.08254 0.09819 0.10518 Eigenvalues --- 0.10921 0.11506 0.12463 0.12526 0.18139 Eigenvalues --- 0.18207 0.20547 0.26441 0.28166 0.28802 Eigenvalues --- 0.30424 0.30645 0.31675 0.32439 0.33630 Eigenvalues --- 0.35902 0.35924 0.36020 0.36059 0.56683 Eigenvalues --- 0.57792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.04765810D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56942 0.43058 Iteration 1 RMS(Cart)= 0.02415441 RMS(Int)= 0.00028489 Iteration 2 RMS(Cart)= 0.00034025 RMS(Int)= 0.00009837 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53950 -0.00010 -0.00101 -0.00005 -0.00111 2.53839 R2 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 R3 2.85685 0.00036 -0.00034 0.00125 0.00095 2.85779 R4 2.77332 -0.00002 -0.00040 -0.00028 -0.00076 2.77256 R5 2.05559 -0.00001 -0.00004 0.00002 -0.00003 2.05556 R6 2.53950 -0.00011 -0.00101 -0.00006 -0.00112 2.53839 R7 2.05559 -0.00001 -0.00004 0.00002 -0.00003 2.05556 R8 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 R9 2.85685 0.00036 -0.00034 0.00125 0.00095 2.85779 R10 2.08687 -0.00037 -0.00090 -0.00049 -0.00139 2.08548 R11 2.07223 -0.00014 -0.00018 -0.00021 -0.00039 2.07184 R12 2.90462 0.00061 0.00425 0.00130 0.00565 2.91027 R13 2.07223 -0.00014 -0.00018 -0.00021 -0.00039 2.07184 R14 2.08687 -0.00037 -0.00090 -0.00049 -0.00139 2.08548 A1 2.11117 -0.00018 -0.00143 -0.00144 -0.00297 2.10820 A2 2.09606 0.00000 0.00587 0.00021 0.00629 2.10235 A3 2.07367 0.00019 -0.00425 0.00125 -0.00310 2.07057 A4 2.10500 0.00015 0.00164 0.00042 0.00217 2.10717 A5 2.10910 -0.00017 -0.00115 -0.00104 -0.00224 2.10687 A6 2.06889 0.00003 -0.00048 0.00061 0.00009 2.06897 A7 2.10500 0.00015 0.00164 0.00042 0.00217 2.10717 A8 2.06889 0.00003 -0.00048 0.00061 0.00009 2.06897 A9 2.10910 -0.00017 -0.00115 -0.00104 -0.00223 2.10687 A10 2.11117 -0.00018 -0.00143 -0.00143 -0.00297 2.10820 A11 2.09606 0.00000 0.00587 0.00021 0.00629 2.10235 A12 2.07367 0.00019 -0.00425 0.00125 -0.00310 2.07057 A13 1.89541 -0.00016 -0.00061 -0.00277 -0.00345 1.89196 A14 1.93862 -0.00003 -0.00479 0.00088 -0.00406 1.93456 A15 1.94534 0.00000 0.00841 0.00025 0.00907 1.95442 A16 1.85087 0.00003 -0.00249 0.00089 -0.00155 1.84932 A17 1.91176 -0.00012 0.00143 -0.00156 -0.00016 1.91160 A18 1.91918 0.00027 -0.00250 0.00222 -0.00045 1.91873 A19 1.94534 0.00000 0.00841 0.00026 0.00908 1.95442 A20 1.93862 -0.00003 -0.00479 0.00088 -0.00406 1.93456 A21 1.89541 -0.00016 -0.00061 -0.00276 -0.00345 1.89196 A22 1.91918 0.00027 -0.00250 0.00222 -0.00045 1.91873 A23 1.91176 -0.00012 0.00143 -0.00156 -0.00017 1.91160 A24 1.85086 0.00003 -0.00249 0.00089 -0.00155 1.84932 D1 3.10318 0.00007 0.00143 0.00063 0.00202 3.10520 D2 -0.01689 0.00002 0.00035 0.00061 0.00095 -0.01594 D3 0.03509 -0.00003 -0.00161 0.00017 -0.00143 0.03365 D4 -3.08498 -0.00008 -0.00269 0.00015 -0.00251 -3.08749 D5 1.55300 0.00005 0.03975 -0.00203 0.03772 1.59072 D6 -2.70129 -0.00002 0.03373 -0.00210 0.03154 -2.66975 D7 -0.55460 0.00031 0.03301 0.00157 0.03452 -0.52008 D8 -1.51666 -0.00003 0.03669 -0.00236 0.03435 -1.48231 D9 0.51223 -0.00010 0.03066 -0.00244 0.02817 0.54040 D10 2.65893 0.00023 0.02994 0.00124 0.03114 2.69007 D11 0.25495 -0.00007 -0.01575 -0.00107 -0.01677 0.23818 D12 -2.90768 -0.00002 -0.01470 -0.00107 -0.01575 -2.92343 D13 -2.90768 -0.00002 -0.01470 -0.00107 -0.01575 -2.92343 D14 0.21288 0.00002 -0.01365 -0.00107 -0.01473 0.19815 D15 3.10318 0.00007 0.00143 0.00063 0.00202 3.10520 D16 0.03508 -0.00003 -0.00161 0.00017 -0.00143 0.03365 D17 -0.01689 0.00002 0.00035 0.00061 0.00095 -0.01594 D18 -3.08498 -0.00008 -0.00269 0.00015 -0.00251 -3.08749 D19 -0.55459 0.00031 0.03301 0.00157 0.03452 -0.52008 D20 -2.70129 -0.00002 0.03372 -0.00211 0.03154 -2.66975 D21 1.55301 0.00005 0.03975 -0.00203 0.03772 1.59072 D22 2.65893 0.00023 0.02994 0.00123 0.03114 2.69007 D23 0.51224 -0.00010 0.03066 -0.00244 0.02817 0.54040 D24 -1.51666 -0.00003 0.03668 -0.00237 0.03434 -1.48231 D25 0.77943 -0.00045 -0.04736 -0.00252 -0.04988 0.72955 D26 2.93719 -0.00029 -0.04945 0.00037 -0.04905 2.88814 D27 -1.31857 -0.00017 -0.05306 0.00181 -0.05128 -1.36985 D28 -1.31857 -0.00017 -0.05306 0.00181 -0.05128 -1.36985 D29 0.83919 -0.00001 -0.05515 0.00470 -0.05045 0.78874 D30 2.86662 0.00011 -0.05876 0.00614 -0.05268 2.81394 D31 2.93719 -0.00029 -0.04945 0.00037 -0.04905 2.88814 D32 -1.18823 -0.00014 -0.05154 0.00325 -0.04823 -1.23646 D33 0.83919 -0.00001 -0.05515 0.00470 -0.05045 0.78874 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.080767 0.001800 NO RMS Displacement 0.024128 0.001200 NO Predicted change in Energy=-5.589777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107044 1.423619 0.091582 2 6 0 -1.253048 0.723366 0.117264 3 6 0 -1.252141 -0.724942 -0.117269 4 6 0 -0.105262 -1.423759 -0.091580 5 1 0 -2.204222 1.220735 0.293647 6 1 0 -0.110333 2.502425 0.231904 7 1 0 -2.202690 -1.223501 -0.293657 8 1 0 -0.107199 -2.502569 -0.231902 9 6 0 1.203477 0.737724 -0.223173 10 1 0 1.373083 0.793439 -1.312225 11 1 0 2.043049 1.269154 0.240220 12 6 0 1.204398 -0.736224 0.223181 13 1 0 2.044637 -1.266603 -0.240207 14 1 0 1.374069 -0.791728 1.312235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343257 0.000000 3 C 2.443600 1.467176 0.000000 4 C 2.853264 2.443600 1.343257 0.000000 5 H 2.116635 1.087758 2.204761 3.398144 0.000000 6 H 1.087899 2.117543 3.441154 3.939491 2.455791 7 H 3.398144 2.204761 1.087758 2.116635 2.513806 8 H 3.939491 3.441154 2.117543 1.087899 4.305426 9 C 1.512279 2.480044 2.860187 2.530242 3.480347 10 H 2.135083 2.990805 3.259632 2.931117 3.944429 11 H 2.160753 3.343241 3.868139 3.460797 4.247883 12 C 2.530242 2.860187 2.480044 1.512279 3.931075 13 H 3.460796 3.868138 3.343241 2.160753 4.952237 14 H 2.931118 3.259633 2.990806 2.135083 4.229857 6 7 8 9 10 6 H 0.000000 7 H 4.305426 0.000000 8 H 5.026439 2.455791 0.000000 9 C 2.246634 3.931075 3.495346 0.000000 10 H 2.739615 4.229856 3.771207 1.103588 0.000000 11 H 2.481548 4.952237 4.367191 1.096372 1.756486 12 C 3.495346 3.480347 2.246634 1.540050 2.173890 13 H 4.367191 4.247882 2.481548 2.173745 2.417433 14 H 3.771207 3.944429 2.739615 2.173890 3.066031 11 12 13 14 11 H 0.000000 12 C 2.173745 0.000000 13 H 2.580867 1.096372 0.000000 14 H 2.417433 1.103588 1.756486 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 0.114169 -1.425198 0.063945 2 6 0 1.260610 -0.726293 0.103197 3 6 0 1.260610 0.726293 -0.103197 4 6 0 0.114168 1.425198 -0.063945 5 1 0 2.211472 -1.227585 0.269888 6 1 0 0.116782 -2.506525 0.183313 7 1 0 2.211471 1.227586 -0.269888 8 1 0 0.116781 2.506525 -0.183313 9 6 0 -1.195922 -0.732506 -0.237432 10 1 0 -1.365561 -0.766978 -1.327359 11 1 0 -2.035828 -1.272301 0.215572 12 6 0 -1.195923 0.732506 0.237432 13 1 0 -2.035828 1.272300 -0.215573 14 1 0 -1.365561 0.766978 1.327358 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0536832 5.0394176 2.6717717 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5299751897 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Cyclohexadiene B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001765 0.000000 0.000014 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418910764 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040006 -0.000004714 0.000085938 2 6 -0.000002444 0.000010478 -0.000000459 3 6 -0.000002502 -0.000010428 0.000000451 4 6 0.000040093 0.000004722 -0.000085910 5 1 -0.000002550 -0.000004049 -0.000003489 6 1 0.000011029 0.000000861 0.000001066 7 1 -0.000002556 0.000004040 0.000003494 8 1 0.000011021 -0.000000843 -0.000001072 9 6 -0.000071503 -0.000098348 -0.000127191 10 1 0.000015001 0.000014882 -0.000025435 11 1 0.000010510 -0.000012741 -0.000017213 12 6 -0.000071601 0.000098225 0.000127157 13 1 0.000010491 0.000012757 0.000017224 14 1 0.000015003 -0.000014842 0.000025440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127191 RMS 0.000044667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069372 RMS 0.000020499 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= -4.56D-05 DEPred=-5.59D-05 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 8.4853D-01 5.7924D-01 Trust test= 8.16D-01 RLast= 1.93D-01 DXMaxT set to 5.79D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00275 0.00702 0.01189 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03937 0.04138 0.04464 Eigenvalues --- 0.05151 0.07846 0.08256 0.09842 0.10522 Eigenvalues --- 0.10914 0.11508 0.12464 0.12532 0.18168 Eigenvalues --- 0.18208 0.20586 0.26480 0.28172 0.28815 Eigenvalues --- 0.30425 0.30646 0.31677 0.32457 0.33658 Eigenvalues --- 0.35902 0.35923 0.36020 0.36059 0.56699 Eigenvalues --- 0.57796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.76017752D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88418 0.11909 -0.00327 Iteration 1 RMS(Cart)= 0.00303052 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53839 0.00000 0.00014 -0.00002 0.00012 2.53850 R2 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 R3 2.85779 -0.00002 -0.00011 0.00010 -0.00001 2.85779 R4 2.77256 0.00000 0.00009 -0.00001 0.00007 2.77263 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53839 0.00000 0.00014 -0.00002 0.00012 2.53850 R7 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 R9 2.85779 -0.00002 -0.00011 0.00010 -0.00001 2.85779 R10 2.08548 0.00003 0.00017 -0.00008 0.00008 2.08556 R11 2.07184 0.00000 0.00005 -0.00006 -0.00001 2.07183 R12 2.91027 -0.00006 -0.00069 0.00002 -0.00066 2.90962 R13 2.07184 -0.00001 0.00005 -0.00006 -0.00001 2.07183 R14 2.08548 0.00003 0.00017 -0.00008 0.00008 2.08556 A1 2.10820 0.00001 0.00036 -0.00008 0.00026 2.10846 A2 2.10235 0.00000 -0.00077 -0.00002 -0.00077 2.10157 A3 2.07057 -0.00001 0.00039 0.00011 0.00049 2.07106 A4 2.10717 -0.00001 -0.00026 0.00000 -0.00026 2.10691 A5 2.10687 0.00001 0.00027 -0.00006 0.00021 2.10707 A6 2.06897 0.00000 -0.00001 0.00006 0.00005 2.06902 A7 2.10717 -0.00001 -0.00026 0.00000 -0.00026 2.10691 A8 2.06897 0.00000 -0.00001 0.00006 0.00005 2.06902 A9 2.10687 0.00001 0.00027 -0.00006 0.00021 2.10707 A10 2.10820 0.00001 0.00035 -0.00008 0.00026 2.10846 A11 2.10235 0.00000 -0.00077 -0.00002 -0.00077 2.10157 A12 2.07057 -0.00001 0.00039 0.00011 0.00049 2.07106 A13 1.89196 0.00002 0.00040 0.00008 0.00048 1.89244 A14 1.93456 -0.00001 0.00051 -0.00021 0.00029 1.93485 A15 1.95442 -0.00001 -0.00111 -0.00006 -0.00114 1.95327 A16 1.84932 -0.00001 0.00020 -0.00003 0.00017 1.84949 A17 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A18 1.91873 -0.00002 0.00007 0.00008 0.00014 1.91887 A19 1.95442 -0.00001 -0.00112 -0.00006 -0.00114 1.95327 A20 1.93456 -0.00001 0.00051 -0.00021 0.00029 1.93485 A21 1.89196 0.00002 0.00040 0.00008 0.00048 1.89244 A22 1.91873 -0.00002 0.00007 0.00008 0.00014 1.91887 A23 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A24 1.84932 -0.00001 0.00020 -0.00003 0.00017 1.84949 D1 3.10520 -0.00001 -0.00025 0.00010 -0.00015 3.10505 D2 -0.01594 0.00000 -0.00011 0.00005 -0.00006 -0.01600 D3 0.03365 0.00000 0.00018 -0.00009 0.00009 0.03374 D4 -3.08749 0.00001 0.00031 -0.00014 0.00017 -3.08731 D5 1.59072 0.00000 -0.00467 0.00007 -0.00460 1.58612 D6 -2.66975 -0.00001 -0.00391 -0.00004 -0.00396 -2.67370 D7 -0.52008 -0.00005 -0.00425 -0.00013 -0.00438 -0.52446 D8 -1.48231 0.00001 -0.00426 -0.00011 -0.00437 -1.48668 D9 0.54040 0.00001 -0.00350 -0.00022 -0.00372 0.53668 D10 2.69007 -0.00004 -0.00383 -0.00031 -0.00415 2.68593 D11 0.23818 0.00002 0.00206 0.00021 0.00228 0.24046 D12 -2.92343 0.00001 0.00194 0.00026 0.00220 -2.92123 D13 -2.92343 0.00001 0.00194 0.00026 0.00220 -2.92123 D14 0.19815 0.00000 0.00181 0.00031 0.00212 0.20027 D15 3.10520 -0.00001 -0.00025 0.00010 -0.00015 3.10505 D16 0.03365 0.00000 0.00018 -0.00009 0.00009 0.03374 D17 -0.01594 0.00000 -0.00011 0.00005 -0.00006 -0.01600 D18 -3.08749 0.00001 0.00031 -0.00014 0.00017 -3.08731 D19 -0.52008 -0.00005 -0.00425 -0.00013 -0.00439 -0.52446 D20 -2.66975 -0.00001 -0.00391 -0.00004 -0.00396 -2.67370 D21 1.59072 0.00000 -0.00467 0.00006 -0.00461 1.58612 D22 2.69007 -0.00004 -0.00383 -0.00031 -0.00415 2.68593 D23 0.54040 0.00001 -0.00350 -0.00022 -0.00372 0.53668 D24 -1.48231 0.00001 -0.00426 -0.00011 -0.00437 -1.48668 D25 0.72955 0.00007 0.00614 0.00022 0.00635 0.73591 D26 2.88814 0.00004 0.00606 -0.00003 0.00603 2.89417 D27 -1.36985 0.00003 0.00634 0.00006 0.00640 -1.36345 D28 -1.36985 0.00003 0.00634 0.00005 0.00639 -1.36345 D29 0.78874 0.00000 0.00626 -0.00019 0.00607 0.79481 D30 2.81394 -0.00002 0.00655 -0.00010 0.00644 2.82037 D31 2.88814 0.00004 0.00606 -0.00003 0.00603 2.89417 D32 -1.23646 0.00001 0.00598 -0.00028 0.00570 -1.23076 D33 0.78874 0.00000 0.00626 -0.00019 0.00607 0.79481 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010212 0.001800 NO RMS Displacement 0.003032 0.001200 NO Predicted change in Energy=-9.706749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106451 1.423422 0.092830 2 6 0 -1.252526 0.723170 0.118593 3 6 0 -1.251619 -0.724744 -0.118597 4 6 0 -0.104669 -1.423561 -0.092828 5 1 0 -2.203574 1.220101 0.296886 6 1 0 -0.109228 2.501986 0.234929 7 1 0 -2.202043 -1.222866 -0.296896 8 1 0 -0.106095 -2.502128 -0.234928 9 6 0 1.203073 0.737011 -0.224917 10 1 0 1.369376 0.790073 -1.314657 11 1 0 2.044295 1.268995 0.234816 12 6 0 1.203994 -0.735512 0.224925 13 1 0 2.045883 -1.266443 -0.234803 14 1 0 1.370357 -0.788366 1.314666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343318 0.000000 3 C 2.443507 1.467213 0.000000 4 C 2.853031 2.443507 1.343318 0.000000 5 H 2.116814 1.087760 2.204828 3.397974 0.000000 6 H 1.087888 2.117746 3.441195 3.939209 2.456288 7 H 3.397974 2.204828 1.087760 2.116814 2.514094 8 H 3.939209 3.441195 2.117746 1.087888 4.305489 9 C 1.512275 2.479548 2.858941 2.528974 3.480071 10 H 2.135466 2.988821 3.254972 2.926747 3.943091 11 H 2.160952 3.343719 3.868196 3.460528 4.248603 12 C 2.528974 2.858941 2.479548 1.512275 3.929519 13 H 3.460528 3.868196 3.343719 2.160952 4.952118 14 H 2.926747 3.254972 2.988821 2.135466 4.224073 6 7 8 9 10 6 H 0.000000 7 H 4.305489 0.000000 8 H 5.026125 2.456288 0.000000 9 C 2.246938 3.929518 3.493715 0.000000 10 H 2.741922 4.224073 3.765822 1.103633 0.000000 11 H 2.481517 4.952118 4.366487 1.096364 1.756630 12 C 3.493715 3.480071 2.246938 1.539703 2.173724 13 H 4.366487 4.248603 2.481517 2.173535 2.419298 14 H 3.765822 3.943091 2.741922 2.173724 3.066726 11 12 13 14 11 H 0.000000 12 C 2.173535 0.000000 13 H 2.578563 1.096364 0.000000 14 H 2.419298 1.103633 1.756630 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 0.113737 -1.425067 0.064274 2 6 0 1.260250 -0.726189 0.104058 3 6 0 1.260249 0.726189 -0.104058 4 6 0 0.113736 1.425067 -0.064274 5 1 0 2.210986 -1.227189 0.272345 6 1 0 0.115839 -2.506264 0.184723 7 1 0 2.210985 1.227191 -0.272345 8 1 0 0.115838 2.506264 -0.184723 9 6 0 -1.195356 -0.731605 -0.239636 10 1 0 -1.361690 -0.762707 -1.330219 11 1 0 -2.036912 -1.272172 0.209349 12 6 0 -1.195357 0.731605 0.239636 13 1 0 -2.036912 1.272171 -0.209349 14 1 0 -1.361690 0.762706 1.330219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546156 5.0408975 2.6736995 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5565754042 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Cyclohexadiene B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000216 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911863 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001377 -0.000000870 0.000005220 2 6 0.000000195 0.000001652 -0.000001334 3 6 0.000000195 -0.000001649 0.000001332 4 6 0.000001381 0.000000864 -0.000005215 5 1 -0.000000146 0.000000179 -0.000001537 6 1 0.000000473 0.000000258 -0.000001890 7 1 -0.000000146 -0.000000179 0.000001537 8 1 0.000000474 -0.000000257 0.000001889 9 6 -0.000003422 -0.000008030 -0.000007732 10 1 -0.000000294 -0.000000802 -0.000003080 11 1 0.000001824 -0.000000167 -0.000002642 12 6 -0.000003440 0.000008025 0.000007729 13 1 0.000001823 0.000000169 0.000002643 14 1 -0.000000294 0.000000805 0.000003081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008030 RMS 0.000003065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005452 RMS 0.000001423 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= -1.10D-06 DEPred=-9.71D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 9.7415D-01 7.2252D-02 Trust test= 1.13D+00 RLast= 2.41D-02 DXMaxT set to 5.79D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00253 0.00702 0.01192 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03937 0.04152 0.04464 Eigenvalues --- 0.05185 0.07833 0.08256 0.09845 0.10522 Eigenvalues --- 0.10903 0.11508 0.12463 0.12532 0.18169 Eigenvalues --- 0.18208 0.20582 0.26442 0.28171 0.28798 Eigenvalues --- 0.30425 0.30637 0.31677 0.32467 0.33664 Eigenvalues --- 0.35902 0.35922 0.36020 0.36059 0.56697 Eigenvalues --- 0.57794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05601 -0.05451 0.00146 -0.00296 Iteration 1 RMS(Cart)= 0.00029982 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R2 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R3 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R4 2.77263 0.00000 0.00001 0.00000 0.00001 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R10 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R11 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R12 2.90962 -0.00001 -0.00006 -0.00001 -0.00007 2.90955 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 A1 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A2 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A3 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 A4 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A5 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A6 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A7 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A8 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A9 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A10 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A11 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A12 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 A13 1.89244 0.00000 0.00003 0.00000 0.00002 1.89247 A14 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A15 1.95327 0.00000 -0.00011 0.00000 -0.00011 1.95316 A16 1.84949 0.00000 0.00002 0.00000 0.00003 1.84951 A17 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A18 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A19 1.95327 0.00000 -0.00011 0.00000 -0.00011 1.95316 A20 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A21 1.89244 0.00000 0.00003 0.00000 0.00002 1.89247 A22 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A23 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A24 1.84949 0.00000 0.00002 0.00000 0.00003 1.84951 D1 3.10505 0.00000 -0.00002 0.00001 -0.00001 3.10504 D2 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D3 0.03374 0.00000 0.00001 0.00001 0.00002 0.03376 D4 -3.08731 0.00000 0.00002 0.00000 0.00003 -3.08729 D5 1.58612 0.00000 -0.00047 -0.00001 -0.00048 1.58564 D6 -2.67370 0.00000 -0.00041 0.00000 -0.00041 -2.67412 D7 -0.52446 0.00000 -0.00042 0.00000 -0.00042 -0.52489 D8 -1.48668 0.00000 -0.00045 0.00000 -0.00045 -1.48713 D9 0.53668 0.00000 -0.00038 0.00000 -0.00038 0.53630 D10 2.68593 0.00000 -0.00039 0.00000 -0.00039 2.68553 D11 0.24046 0.00000 0.00021 -0.00001 0.00020 0.24066 D12 -2.92123 0.00000 0.00020 -0.00001 0.00019 -2.92104 D13 -2.92123 0.00000 0.00020 -0.00001 0.00019 -2.92104 D14 0.20027 0.00000 0.00019 0.00000 0.00019 0.20045 D15 3.10505 0.00000 -0.00002 0.00001 -0.00001 3.10504 D16 0.03374 0.00000 0.00001 0.00001 0.00002 0.03376 D17 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D18 -3.08731 0.00000 0.00002 0.00000 0.00003 -3.08729 D19 -0.52446 0.00000 -0.00042 0.00000 -0.00042 -0.52489 D20 -2.67370 0.00000 -0.00041 0.00000 -0.00041 -2.67412 D21 1.58612 0.00000 -0.00047 -0.00001 -0.00048 1.58564 D22 2.68593 0.00000 -0.00039 0.00000 -0.00039 2.68553 D23 0.53668 0.00000 -0.00038 0.00000 -0.00038 0.53630 D24 -1.48668 0.00000 -0.00045 0.00000 -0.00045 -1.48713 D25 0.73591 0.00000 0.00061 0.00000 0.00061 0.73651 D26 2.89417 0.00000 0.00060 0.00000 0.00060 2.89477 D27 -1.36345 0.00000 0.00065 0.00000 0.00065 -1.36281 D28 -1.36345 0.00000 0.00065 0.00000 0.00065 -1.36281 D29 0.79481 0.00000 0.00064 0.00000 0.00064 0.79545 D30 2.82037 0.00000 0.00069 0.00000 0.00069 2.82106 D31 2.89417 0.00000 0.00060 0.00000 0.00060 2.89477 D32 -1.23076 0.00000 0.00060 -0.00001 0.00060 -1.23016 D33 0.79481 0.00000 0.00064 0.00000 0.00064 0.79545 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-7.762928D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8061 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.4114 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.6631 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7172 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.7264 -DE/DX = 0.0 ! ! A6 A(3,2,5) 118.5463 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7172 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.5463 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7264 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.8061 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.4114 -DE/DX = 0.0 ! ! A12 A(8,4,12) 118.6631 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.4289 -DE/DX = 0.0 ! ! A14 A(1,9,11) 110.8589 -DE/DX = 0.0 ! ! A15 A(1,9,12) 111.9143 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9678 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5346 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.943 -DE/DX = 0.0 ! ! A19 A(4,12,9) 111.9143 -DE/DX = 0.0 ! ! A20 A(4,12,13) 110.8589 -DE/DX = 0.0 ! ! A21 A(4,12,14) 108.4289 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.943 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5346 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9678 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.9063 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.917 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 1.9332 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -176.8901 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 90.8779 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) -153.192 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -30.0494 -DE/DX = 0.0 ! ! D8 D(6,1,9,10) -85.1805 -DE/DX = 0.0 ! ! D9 D(6,1,9,11) 30.7496 -DE/DX = 0.0 ! ! D10 D(6,1,9,12) 153.8922 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 13.7774 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -167.374 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) -167.374 -DE/DX = 0.0 ! ! D14 D(5,2,3,7) 11.4745 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 177.9063 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) 1.9332 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.917 -DE/DX = 0.0 ! ! D18 D(7,3,4,12) -176.8901 -DE/DX = 0.0 ! ! D19 D(3,4,12,9) -30.0494 -DE/DX = 0.0 ! ! D20 D(3,4,12,13) -153.192 -DE/DX = 0.0 ! ! D21 D(3,4,12,14) 90.8779 -DE/DX = 0.0 ! ! D22 D(8,4,12,9) 153.8922 -DE/DX = 0.0 ! ! D23 D(8,4,12,13) 30.7496 -DE/DX = 0.0 ! ! D24 D(8,4,12,14) -85.1805 -DE/DX = 0.0 ! ! D25 D(1,9,12,4) 42.1643 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) 165.8235 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) -78.1201 -DE/DX = 0.0 ! ! D28 D(10,9,12,4) -78.1201 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5391 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 161.5956 -DE/DX = 0.0 ! ! D31 D(11,9,12,4) 165.8235 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -70.5174 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 45.5391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106451 1.423422 0.092830 2 6 0 -1.252526 0.723170 0.118593 3 6 0 -1.251619 -0.724744 -0.118597 4 6 0 -0.104669 -1.423561 -0.092828 5 1 0 -2.203574 1.220101 0.296886 6 1 0 -0.109228 2.501986 0.234929 7 1 0 -2.202043 -1.222866 -0.296896 8 1 0 -0.106095 -2.502128 -0.234928 9 6 0 1.203073 0.737011 -0.224917 10 1 0 1.369376 0.790073 -1.314657 11 1 0 2.044295 1.268995 0.234816 12 6 0 1.203994 -0.735512 0.224925 13 1 0 2.045883 -1.266443 -0.234803 14 1 0 1.370357 -0.788366 1.314666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343318 0.000000 3 C 2.443507 1.467213 0.000000 4 C 2.853031 2.443507 1.343318 0.000000 5 H 2.116814 1.087760 2.204828 3.397974 0.000000 6 H 1.087888 2.117746 3.441195 3.939209 2.456288 7 H 3.397974 2.204828 1.087760 2.116814 2.514094 8 H 3.939209 3.441195 2.117746 1.087888 4.305489 9 C 1.512275 2.479548 2.858941 2.528974 3.480071 10 H 2.135466 2.988821 3.254972 2.926747 3.943091 11 H 2.160952 3.343719 3.868196 3.460528 4.248603 12 C 2.528974 2.858941 2.479548 1.512275 3.929519 13 H 3.460528 3.868196 3.343719 2.160952 4.952118 14 H 2.926747 3.254972 2.988821 2.135466 4.224073 6 7 8 9 10 6 H 0.000000 7 H 4.305489 0.000000 8 H 5.026125 2.456288 0.000000 9 C 2.246938 3.929518 3.493715 0.000000 10 H 2.741922 4.224073 3.765822 1.103633 0.000000 11 H 2.481517 4.952118 4.366487 1.096364 1.756630 12 C 3.493715 3.480071 2.246938 1.539703 2.173724 13 H 4.366487 4.248603 2.481517 2.173535 2.419298 14 H 3.765822 3.943091 2.741922 2.173724 3.066726 11 12 13 14 11 H 0.000000 12 C 2.173535 0.000000 13 H 2.578563 1.096364 0.000000 14 H 2.419298 1.103633 1.756630 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 0.113737 -1.425067 0.064274 2 6 0 1.260250 -0.726189 0.104058 3 6 0 1.260249 0.726189 -0.104058 4 6 0 0.113736 1.425067 -0.064274 5 1 0 2.210986 -1.227189 0.272345 6 1 0 0.115839 -2.506264 0.184723 7 1 0 2.210985 1.227191 -0.272345 8 1 0 0.115838 2.506264 -0.184723 9 6 0 -1.195356 -0.731605 -0.239636 10 1 0 -1.361690 -0.762707 -1.330219 11 1 0 -2.036912 -1.272172 0.209349 12 6 0 -1.195357 0.731605 0.239636 13 1 0 -2.036912 1.272171 -0.209349 14 1 0 -1.361690 0.762706 1.330219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546156 5.0408975 2.6736995 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55214 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87671 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08612 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34549 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59828 1.70392 1.72749 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74441 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934187 0.665141 -0.032209 -0.039829 -0.050023 0.361435 2 C 0.665141 4.826533 0.435944 -0.032209 0.361584 -0.035830 3 C -0.032209 0.435944 4.826533 0.665141 -0.047884 0.005070 4 C -0.039829 -0.032209 0.665141 4.934187 0.005828 0.000277 5 H -0.050023 0.361584 -0.047884 0.005828 0.614992 -0.008027 6 H 0.361435 -0.035830 0.005070 0.000277 -0.008027 0.600707 7 H 0.005828 -0.047884 0.361584 -0.050023 -0.005104 -0.000167 8 H 0.000277 0.005070 -0.035830 0.361435 -0.000167 0.000013 9 C 0.371959 -0.035412 -0.027376 -0.028043 0.006482 -0.051534 10 H -0.041258 -0.007363 0.003804 0.001467 -0.000178 0.002540 11 H -0.029607 0.003138 0.000777 0.003796 -0.000148 -0.004158 12 C -0.028043 -0.027376 -0.035412 0.371959 -0.000093 0.003778 13 H 0.003796 0.000777 0.003138 -0.029607 0.000009 -0.000140 14 H 0.001467 0.003804 -0.007363 -0.041258 0.000007 0.000035 7 8 9 10 11 12 1 C 0.005828 0.000277 0.371959 -0.041258 -0.029607 -0.028043 2 C -0.047884 0.005070 -0.035412 -0.007363 0.003138 -0.027376 3 C 0.361584 -0.035830 -0.027376 0.003804 0.000777 -0.035412 4 C -0.050023 0.361435 -0.028043 0.001467 0.003796 0.371959 5 H -0.005104 -0.000167 0.006482 -0.000178 -0.000148 -0.000093 6 H -0.000167 0.000013 -0.051534 0.002540 -0.004158 0.003778 7 H 0.614992 -0.008027 -0.000093 0.000007 0.000009 0.006482 8 H -0.008027 0.600707 0.003778 0.000035 -0.000140 -0.051534 9 C -0.000093 0.003778 5.031069 0.359889 0.364913 0.372897 10 H 0.000007 0.000035 0.359889 0.606477 -0.037751 -0.036883 11 H 0.000009 -0.000140 0.364913 -0.037751 0.599598 -0.032903 12 C 0.006482 -0.051534 0.372897 -0.036883 -0.032903 5.031069 13 H -0.000148 -0.004158 -0.032903 -0.006989 -0.000073 0.364913 14 H -0.000178 0.002540 -0.036883 0.006696 -0.006989 0.359889 13 14 1 C 0.003796 0.001467 2 C 0.000777 0.003804 3 C 0.003138 -0.007363 4 C -0.029607 -0.041258 5 H 0.000009 0.000007 6 H -0.000140 0.000035 7 H -0.000148 -0.000178 8 H -0.004158 0.002540 9 C -0.032903 -0.036883 10 H -0.006989 0.006696 11 H -0.000073 -0.006989 12 C 0.364913 0.359889 13 H 0.599598 -0.037751 14 H -0.037751 0.606477 Mulliken charges: 1 1 C -0.123119 2 C -0.115916 3 C -0.115916 4 C -0.123119 5 H 0.122724 6 H 0.126003 7 H 0.122724 8 H 0.126003 9 C -0.298741 10 H 0.149509 11 H 0.139540 12 C -0.298740 13 H 0.139540 14 H 0.149509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002884 2 C 0.006808 3 C 0.006808 4 C 0.002884 9 C -0.009691 12 C -0.009691 Electronic spatial extent (au): = 508.2741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.0000 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5690 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2194 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8061 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2158 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6615 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9266 YYYY= -295.4764 ZZZZ= -60.8111 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1323 ZZZX= 0.0000 ZZZY= 1.8240 XXYY= -102.1109 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185565754042D+02 E-N=-9.769026049092D+02 KE= 2.310702760676D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C6H8|KH1015|06-Mar -2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.1064509665,1.4234215949,0 .0928298527|C,-1.2525257196,0.7231695006,0.1185927649|C,-1.2516188549, -0.7247443335,-0.1185973823|C,-0.1046685747,-1.4235612394,-0.092828440 5|H,-2.203573596,1.220101119,0.2968862459|H,-0.1092284032,2.5019857238 ,0.2349294336|H,-2.2020429929,-1.2228660653,-0.2968958978|H,-0.1060951 4,-2.5021280008,-0.2349280321|C,1.2030731192,0.7370111812,-0.224916926 7|H,1.3693761692,0.7900730062,-1.314656912|H,2.0442945468,1.2689951301 ,0.2348160637|C,1.2039935768,-0.7355121505,0.224925307|H,2.0458827051, -1.266442642,-0.2348032473|H,1.3703571305,-0.7883658242,1.3146661709|| Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=3.008e-009|RMS F=3.065e-006|Dipole=0.1486439,0.000093,0.0000004|Quadrupole=1.1523743, 0.8934449,-2.0458192,0.0001611,-0.000215,0.356968|PG=C01 [X(C6H8)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 17:11:20 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Cyclohexadiene B3LYP-6-31G(d).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1064509665,1.4234215949,0.0928298527 C,0,-1.2525257196,0.7231695006,0.1185927649 C,0,-1.2516188549,-0.7247443335,-0.1185973823 C,0,-0.1046685747,-1.4235612394,-0.0928284405 H,0,-2.203573596,1.220101119,0.2968862459 H,0,-0.1092284032,2.5019857238,0.2349294336 H,0,-2.2020429929,-1.2228660653,-0.2968958978 H,0,-0.10609514,-2.5021280008,-0.2349280321 C,0,1.2030731192,0.7370111812,-0.2249169267 H,0,1.3693761692,0.7900730062,-1.314656912 H,0,2.0442945468,1.2689951301,0.2348160637 C,0,1.2039935768,-0.7355121505,0.224925307 H,0,2.0458827051,-1.266442642,-0.2348032473 H,0,1.3703571305,-0.7883658242,1.3146661709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4672 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8061 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.4114 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 118.6631 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7172 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.7264 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 118.5463 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7172 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.5463 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.7264 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 120.8061 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.4114 calculate D2E/DX2 analytically ! ! A12 A(8,4,12) 118.6631 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 108.4289 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 110.8589 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 111.9143 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9678 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5346 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.943 calculate D2E/DX2 analytically ! ! A19 A(4,12,9) 111.9143 calculate D2E/DX2 analytically ! ! A20 A(4,12,13) 110.8589 calculate D2E/DX2 analytically ! ! A21 A(4,12,14) 108.4289 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.943 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5346 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9678 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 177.9063 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.917 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 1.9332 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) -176.8901 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 90.8779 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) -153.192 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) -30.0494 calculate D2E/DX2 analytically ! ! D8 D(6,1,9,10) -85.1805 calculate D2E/DX2 analytically ! ! D9 D(6,1,9,11) 30.7496 calculate D2E/DX2 analytically ! ! D10 D(6,1,9,12) 153.8922 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 13.7774 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -167.374 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,4) -167.374 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,7) 11.4745 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) 177.9063 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,12) 1.9332 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) -0.917 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,12) -176.8901 calculate D2E/DX2 analytically ! ! D19 D(3,4,12,9) -30.0494 calculate D2E/DX2 analytically ! ! D20 D(3,4,12,13) -153.192 calculate D2E/DX2 analytically ! ! D21 D(3,4,12,14) 90.8779 calculate D2E/DX2 analytically ! ! D22 D(8,4,12,9) 153.8922 calculate D2E/DX2 analytically ! ! D23 D(8,4,12,13) 30.7496 calculate D2E/DX2 analytically ! ! D24 D(8,4,12,14) -85.1805 calculate D2E/DX2 analytically ! ! D25 D(1,9,12,4) 42.1643 calculate D2E/DX2 analytically ! ! D26 D(1,9,12,13) 165.8235 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,14) -78.1201 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,4) -78.1201 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 45.5391 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 161.5956 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,4) 165.8235 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -70.5174 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 45.5391 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106451 1.423422 0.092830 2 6 0 -1.252526 0.723170 0.118593 3 6 0 -1.251619 -0.724744 -0.118597 4 6 0 -0.104669 -1.423561 -0.092828 5 1 0 -2.203574 1.220101 0.296886 6 1 0 -0.109228 2.501986 0.234929 7 1 0 -2.202043 -1.222866 -0.296896 8 1 0 -0.106095 -2.502128 -0.234928 9 6 0 1.203073 0.737011 -0.224917 10 1 0 1.369376 0.790073 -1.314657 11 1 0 2.044295 1.268995 0.234816 12 6 0 1.203994 -0.735512 0.224925 13 1 0 2.045883 -1.266443 -0.234803 14 1 0 1.370357 -0.788366 1.314666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343318 0.000000 3 C 2.443507 1.467213 0.000000 4 C 2.853031 2.443507 1.343318 0.000000 5 H 2.116814 1.087760 2.204828 3.397974 0.000000 6 H 1.087888 2.117746 3.441195 3.939209 2.456288 7 H 3.397974 2.204828 1.087760 2.116814 2.514094 8 H 3.939209 3.441195 2.117746 1.087888 4.305489 9 C 1.512275 2.479548 2.858941 2.528974 3.480071 10 H 2.135466 2.988821 3.254972 2.926747 3.943091 11 H 2.160952 3.343719 3.868196 3.460528 4.248603 12 C 2.528974 2.858941 2.479548 1.512275 3.929519 13 H 3.460528 3.868196 3.343719 2.160952 4.952118 14 H 2.926747 3.254972 2.988821 2.135466 4.224073 6 7 8 9 10 6 H 0.000000 7 H 4.305489 0.000000 8 H 5.026125 2.456288 0.000000 9 C 2.246938 3.929518 3.493715 0.000000 10 H 2.741922 4.224073 3.765822 1.103633 0.000000 11 H 2.481517 4.952118 4.366487 1.096364 1.756630 12 C 3.493715 3.480071 2.246938 1.539703 2.173724 13 H 4.366487 4.248603 2.481517 2.173535 2.419298 14 H 3.765822 3.943091 2.741922 2.173724 3.066726 11 12 13 14 11 H 0.000000 12 C 2.173535 0.000000 13 H 2.578563 1.096364 0.000000 14 H 2.419298 1.103633 1.756630 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 0.113737 -1.425067 0.064274 2 6 0 1.260250 -0.726189 0.104058 3 6 0 1.260249 0.726189 -0.104058 4 6 0 0.113736 1.425067 -0.064274 5 1 0 2.210986 -1.227189 0.272345 6 1 0 0.115839 -2.506264 0.184723 7 1 0 2.210985 1.227191 -0.272345 8 1 0 0.115838 2.506264 -0.184723 9 6 0 -1.195356 -0.731605 -0.239636 10 1 0 -1.361690 -0.762707 -1.330219 11 1 0 -2.036912 -1.272172 0.209349 12 6 0 -1.195357 0.731605 0.239636 13 1 0 -2.036912 1.272171 -0.209349 14 1 0 -1.361690 0.762706 1.330219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546156 5.0408975 2.6736995 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5565754042 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Cyclohexadiene B3LYP-6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911863 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.14D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.41D-14 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55214 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87671 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08612 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34549 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59828 1.70392 1.72749 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74441 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934187 0.665141 -0.032209 -0.039829 -0.050023 0.361435 2 C 0.665141 4.826533 0.435944 -0.032209 0.361584 -0.035830 3 C -0.032209 0.435944 4.826533 0.665141 -0.047884 0.005070 4 C -0.039829 -0.032209 0.665141 4.934187 0.005828 0.000277 5 H -0.050023 0.361584 -0.047884 0.005828 0.614992 -0.008027 6 H 0.361435 -0.035830 0.005070 0.000277 -0.008027 0.600707 7 H 0.005828 -0.047884 0.361584 -0.050023 -0.005104 -0.000167 8 H 0.000277 0.005070 -0.035830 0.361435 -0.000167 0.000013 9 C 0.371959 -0.035412 -0.027376 -0.028043 0.006482 -0.051534 10 H -0.041258 -0.007363 0.003804 0.001467 -0.000178 0.002540 11 H -0.029607 0.003138 0.000777 0.003796 -0.000148 -0.004158 12 C -0.028043 -0.027376 -0.035412 0.371959 -0.000093 0.003778 13 H 0.003796 0.000777 0.003138 -0.029607 0.000009 -0.000140 14 H 0.001467 0.003804 -0.007363 -0.041258 0.000007 0.000035 7 8 9 10 11 12 1 C 0.005828 0.000277 0.371959 -0.041258 -0.029607 -0.028043 2 C -0.047884 0.005070 -0.035412 -0.007363 0.003138 -0.027376 3 C 0.361584 -0.035830 -0.027376 0.003804 0.000777 -0.035412 4 C -0.050023 0.361435 -0.028043 0.001467 0.003796 0.371959 5 H -0.005104 -0.000167 0.006482 -0.000178 -0.000148 -0.000093 6 H -0.000167 0.000013 -0.051534 0.002540 -0.004158 0.003778 7 H 0.614992 -0.008027 -0.000093 0.000007 0.000009 0.006482 8 H -0.008027 0.600707 0.003778 0.000035 -0.000140 -0.051534 9 C -0.000093 0.003778 5.031069 0.359889 0.364913 0.372897 10 H 0.000007 0.000035 0.359889 0.606477 -0.037751 -0.036883 11 H 0.000009 -0.000140 0.364913 -0.037751 0.599598 -0.032903 12 C 0.006482 -0.051534 0.372897 -0.036883 -0.032903 5.031069 13 H -0.000148 -0.004158 -0.032903 -0.006989 -0.000073 0.364913 14 H -0.000178 0.002540 -0.036883 0.006696 -0.006989 0.359889 13 14 1 C 0.003796 0.001467 2 C 0.000777 0.003804 3 C 0.003138 -0.007363 4 C -0.029607 -0.041258 5 H 0.000009 0.000007 6 H -0.000140 0.000035 7 H -0.000148 -0.000178 8 H -0.004158 0.002540 9 C -0.032903 -0.036883 10 H -0.006989 0.006696 11 H -0.000073 -0.006989 12 C 0.364913 0.359889 13 H 0.599598 -0.037751 14 H -0.037751 0.606477 Mulliken charges: 1 1 C -0.123119 2 C -0.115917 3 C -0.115917 4 C -0.123119 5 H 0.122724 6 H 0.126003 7 H 0.122724 8 H 0.126003 9 C -0.298740 10 H 0.149509 11 H 0.139540 12 C -0.298740 13 H 0.139540 14 H 0.149509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002884 2 C 0.006808 3 C 0.006808 4 C 0.002884 9 C -0.009691 12 C -0.009691 APT charges: 1 1 C -0.029385 2 C 0.000945 3 C 0.000945 4 C -0.029385 5 H 0.001351 6 H -0.002491 7 H 0.001351 8 H -0.002491 9 C 0.103903 10 H -0.043322 11 H -0.031002 12 C 0.103903 13 H -0.031002 14 H -0.043322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031875 2 C 0.002296 3 C 0.002296 4 C -0.031875 9 C 0.029579 12 C 0.029579 Electronic spatial extent (au): = 508.2741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.0000 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5690 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2194 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8061 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2158 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6615 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9266 YYYY= -295.4764 ZZZZ= -60.8111 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1323 ZZZX= 0.0000 ZZZY= 1.8240 XXYY= -102.1109 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185565754042D+02 E-N=-9.769026062062D+02 KE= 2.310702764953D+02 Exact polarizability: 69.202 0.000 69.204 0.000 -1.584 34.738 Approx polarizability: 104.992 0.000 105.300 0.000 -2.445 51.096 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 --- -12.5826 -7.8896 -5.0182 0.0005 0.0006 0.0007 Low frequencies --- 188.8598 300.9323 480.9876 Diagonal vibrational polarizability: 0.9964225 1.1419974 3.9886227 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 -- 188.8598 300.9319 480.9876 Red. masses -- 1.7769 2.2137 2.7317 Frc consts -- 0.0373 0.1181 0.3724 IR Inten -- 0.5325 0.7606 5.2776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 0.00 0.00 0.18 0.09 -0.05 -0.05 2 6 -0.02 0.01 0.09 0.02 -0.03 -0.13 0.11 -0.11 0.04 3 6 -0.02 -0.01 -0.09 -0.02 -0.03 -0.13 -0.11 -0.11 0.04 4 6 -0.02 -0.01 -0.05 0.00 0.00 0.18 -0.09 -0.05 -0.05 5 1 -0.04 0.04 0.24 0.04 0.01 -0.13 0.17 -0.06 -0.15 6 1 -0.06 0.03 0.17 -0.05 0.03 0.45 -0.04 -0.08 -0.34 7 1 -0.04 -0.04 -0.24 -0.04 0.01 -0.13 -0.17 -0.06 -0.15 8 1 -0.06 -0.03 -0.17 0.05 0.03 0.45 0.04 -0.08 -0.34 9 6 0.04 0.05 -0.14 0.05 0.01 -0.04 0.13 0.13 0.07 10 1 0.29 0.28 -0.18 0.34 0.08 -0.09 0.31 0.33 0.03 11 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 12 6 0.04 -0.05 0.14 -0.05 0.01 -0.04 -0.13 0.13 0.07 13 1 -0.07 0.00 0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 14 1 0.29 -0.28 0.18 -0.34 0.08 -0.09 -0.31 0.33 0.03 4 5 6 A A A Frequencies -- 519.2806 572.6050 674.6968 Red. masses -- 2.1597 5.4082 1.2803 Frc consts -- 0.3431 1.0447 0.3434 IR Inten -- 0.2279 0.1701 51.8190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.15 0.00 0.34 0.01 0.04 -0.01 -0.06 2 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 0.05 -0.04 -0.02 3 6 0.00 0.02 0.17 0.21 -0.03 0.03 -0.05 -0.04 -0.02 4 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 -0.04 -0.01 -0.06 5 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 0.03 0.07 0.43 6 1 -0.01 -0.01 -0.02 -0.07 0.36 0.19 -0.10 0.05 0.45 7 1 0.04 0.08 0.52 0.06 0.22 -0.05 -0.03 0.07 0.43 8 1 -0.01 0.01 0.02 -0.07 -0.36 -0.19 0.10 0.05 0.45 9 6 0.01 0.02 0.01 -0.19 0.06 -0.03 0.02 0.04 -0.01 10 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 -0.19 0.02 0.03 11 1 -0.13 0.05 -0.23 -0.03 -0.19 -0.03 0.13 0.01 0.16 12 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 -0.02 0.04 -0.01 13 1 -0.13 -0.05 0.23 -0.03 0.19 0.03 -0.13 0.01 0.16 14 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 0.19 0.02 0.03 7 8 9 A A A Frequencies -- 765.3100 781.6927 858.6986 Red. masses -- 1.6605 1.4977 3.3444 Frc consts -- 0.5730 0.5392 1.4529 IR Inten -- 8.0507 0.7899 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 2 6 0.09 -0.06 0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 3 6 -0.09 -0.06 0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 4 6 -0.02 0.05 0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 5 1 0.13 -0.06 -0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 6 1 -0.07 0.02 -0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 7 1 -0.13 -0.06 -0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 8 1 0.07 0.02 -0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 9 6 0.01 0.03 -0.09 0.00 0.01 0.03 0.20 0.16 0.06 10 1 -0.22 -0.42 -0.03 0.10 0.00 0.01 -0.05 0.04 0.10 11 1 0.13 0.16 0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 12 6 -0.01 0.03 -0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 13 1 -0.13 0.16 0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 14 1 0.22 -0.42 -0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 10 11 12 A A A Frequencies -- 938.1544 971.1856 972.5985 Red. masses -- 2.2689 2.7575 1.3135 Frc consts -- 1.1766 1.5324 0.7321 IR Inten -- 5.3788 0.6533 2.1766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 2 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 3 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 4 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 5 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 6 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 7 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 8 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 0.06 0.09 0.43 9 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 10 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 11 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 -0.01 -0.08 -0.05 12 6 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 13 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -0.08 -0.05 14 1 -0.13 -0.16 0.03 0.05 0.12 0.04 0.02 0.08 -0.01 13 14 15 A A A Frequencies -- 989.2991 1012.5567 1053.4001 Red. masses -- 1.2515 3.2660 1.9997 Frc consts -- 0.7217 1.9729 1.3074 IR Inten -- 0.0431 2.6507 1.0960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 -0.01 0.17 0.01 0.01 0.01 -0.10 2 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 3 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 4 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 0.01 -0.01 0.10 5 1 -0.07 0.05 0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 6 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 0.04 0.14 7 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 8 1 0.04 0.04 0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 9 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 10 1 0.06 -0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 11 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 12 6 0.00 0.02 -0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 13 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 -0.28 -0.02 0.29 14 1 0.06 0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 16 17 18 A A A Frequencies -- 1078.0685 1182.6051 1201.2290 Red. masses -- 1.7039 1.0321 1.1379 Frc consts -- 1.1668 0.8505 0.9674 IR Inten -- 2.0328 0.0084 4.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 2 6 0.01 0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 3 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 5 1 0.16 0.34 0.04 0.22 0.39 -0.03 -0.04 -0.07 -0.05 6 1 0.16 -0.05 -0.04 -0.42 -0.02 -0.04 0.13 -0.01 -0.07 7 1 0.16 -0.34 -0.04 0.22 -0.39 0.03 0.04 -0.07 -0.05 8 1 0.16 0.05 0.04 -0.42 0.02 0.04 -0.13 -0.01 -0.07 9 6 -0.06 0.13 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.05 10 1 -0.21 0.26 0.04 0.05 -0.01 0.01 -0.37 0.47 0.00 11 1 -0.18 0.38 0.09 0.16 -0.30 -0.04 0.20 -0.23 0.05 12 6 -0.06 -0.13 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 13 1 -0.18 -0.38 -0.09 0.16 0.30 0.04 -0.20 -0.23 0.05 14 1 -0.21 -0.26 -0.04 0.05 0.01 -0.01 0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.5002 1280.9402 1369.8440 Red. masses -- 1.1002 1.2137 1.2873 Frc consts -- 0.9546 1.1733 1.4232 IR Inten -- 0.9369 5.0252 0.5174 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 -0.03 0.02 -0.03 0.05 0.01 0.01 2 6 -0.02 -0.03 -0.01 0.04 0.01 0.00 0.02 0.04 -0.01 3 6 0.02 -0.03 -0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 4 6 -0.04 0.03 -0.01 -0.03 -0.02 0.03 -0.05 0.01 0.01 5 1 -0.21 -0.37 0.05 0.13 0.19 0.00 -0.16 -0.30 0.03 6 1 0.53 0.04 0.08 -0.20 0.02 0.00 -0.33 0.00 -0.04 7 1 0.21 -0.37 0.05 0.13 -0.19 0.00 0.16 -0.30 0.03 8 1 -0.53 0.04 0.08 -0.20 -0.02 0.00 0.33 0.00 -0.04 9 6 0.00 0.02 0.00 0.01 -0.06 -0.05 0.05 -0.07 0.00 10 1 0.06 -0.07 0.00 0.10 -0.37 -0.06 -0.12 0.19 0.02 11 1 -0.05 0.12 0.02 -0.27 0.42 0.00 -0.23 0.39 0.03 12 6 0.00 0.02 0.00 0.01 0.06 0.05 -0.05 -0.07 0.00 13 1 0.05 0.12 0.02 -0.27 -0.42 0.00 0.23 0.39 0.03 14 1 -0.06 -0.07 0.00 0.10 0.37 0.06 0.12 0.19 0.02 22 23 24 A A A Frequencies -- 1379.3866 1418.5125 1456.0620 Red. masses -- 1.5658 1.5850 1.6794 Frc consts -- 1.7553 1.8791 2.0977 IR Inten -- 2.7498 1.4561 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.09 0.04 -0.02 0.10 -0.04 0.02 2 6 -0.02 -0.01 0.00 -0.01 -0.06 0.01 -0.01 0.14 -0.02 3 6 -0.02 0.01 0.00 0.01 -0.06 0.01 -0.01 -0.14 0.02 4 6 0.03 0.03 0.01 0.09 0.04 -0.02 0.10 0.04 -0.02 5 1 -0.06 -0.08 0.02 0.22 0.38 -0.03 -0.28 -0.35 0.03 6 1 0.13 -0.02 0.02 0.30 0.06 0.03 -0.49 -0.05 -0.06 7 1 -0.06 0.08 -0.02 -0.22 0.38 -0.03 -0.28 0.35 -0.03 8 1 0.13 0.02 -0.02 -0.30 0.06 0.03 -0.49 0.05 0.06 9 6 -0.05 0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 10 1 0.26 -0.59 -0.05 -0.12 0.13 0.03 -0.10 -0.01 0.00 11 1 0.12 -0.10 0.00 -0.16 0.36 0.03 -0.08 0.04 -0.06 12 6 -0.05 -0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 13 1 0.12 0.10 0.00 0.16 0.36 0.03 -0.08 -0.04 0.06 14 1 0.26 0.59 0.05 0.12 0.13 0.03 -0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0471 1510.5989 1659.5610 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4305 1.4879 11.4644 IR Inten -- 1.7412 2.1633 1.6184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 2 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 3 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 5 1 0.01 0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 6 1 -0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 7 1 -0.01 0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 8 1 0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 9 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 10 1 0.42 0.24 -0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 11 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 12 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 13 1 -0.16 0.10 0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 14 1 -0.42 0.24 -0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 28 29 30 A A A Frequencies -- 1724.3729 2980.0098 2991.1508 Red. masses -- 5.3624 1.0749 1.0699 Frc consts -- 9.3945 5.6240 5.6400 IR Inten -- 0.5256 14.8843 63.0371 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 -0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 10 1 -0.07 -0.01 0.01 0.10 0.02 0.69 0.09 0.01 0.68 11 1 -0.12 0.03 -0.11 0.04 0.03 -0.04 0.13 0.08 -0.09 12 6 0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 13 1 0.12 0.03 -0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 14 1 0.07 -0.01 0.01 0.10 -0.02 -0.69 -0.09 0.01 0.68 31 32 33 A A A Frequencies -- 3075.6897 3075.9930 3166.1146 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0877 6.0541 6.4003 IR Inten -- 25.3856 41.9620 0.2042 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 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 6 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 8 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 9 6 -0.04 -0.03 0.04 0.04 0.03 -0.03 0.00 0.00 0.00 10 1 -0.03 -0.01 -0.16 0.02 0.01 0.05 0.00 0.00 0.00 11 1 0.52 0.33 -0.29 -0.54 -0.35 0.29 0.02 0.01 -0.01 12 6 0.04 -0.03 0.04 0.04 -0.03 0.03 0.00 0.00 0.00 13 1 -0.52 0.33 -0.29 -0.54 0.35 -0.29 -0.02 0.01 -0.01 14 1 0.03 -0.01 -0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.1953 3187.6821 3197.0553 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6160 IR Inten -- 7.3235 58.2701 23.5472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 2 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 3 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 4 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 5 1 0.35 -0.19 0.06 -0.38 0.19 -0.07 0.50 -0.27 0.09 6 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 7 1 0.35 0.19 -0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 8 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04816 358.01982 674.99777 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00109 Z 0.00000 0.00109 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24258 0.24192 0.12832 Rotational constants (GHZ): 5.05462 5.04090 2.67370 Zero-point vibrational energy 322398.8 (Joules/Mol) 77.05517 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.73 432.97 692.03 747.13 823.85 (Kelvin) 970.74 1101.11 1124.68 1235.47 1349.79 1397.32 1399.35 1423.38 1456.84 1515.61 1551.10 1701.50 1728.30 1745.95 1842.98 1970.90 1984.63 2040.92 2094.95 2156.79 2173.41 2387.74 2480.98 4287.56 4303.59 4425.23 4425.66 4555.33 4565.51 4586.36 4599.84 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094536 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289993 Sum of electronic and thermal Free Energies= -233.324376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.966 72.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.528 14.004 7.349 Vibration 1 0.633 1.855 2.239 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328487D-43 -43.483482 -100.124417 Total V=0 0.996054D+13 12.998283 29.929652 Vib (Bot) 0.110944D-55 -55.954896 -128.840910 Vib (Bot) 1 0.106017D+01 0.025375 0.058427 Vib (Bot) 2 0.631628D+00 -0.199539 -0.459455 Vib (Bot) 3 0.347420D+00 -0.459145 -1.057220 Vib (Bot) 4 0.311046D+00 -0.507175 -1.167813 Vib (Bot) 5 0.268089D+00 -0.571721 -1.316436 Vib (V=0) 0.336410D+01 0.526869 1.213160 Vib (V=0) 1 0.167216D+01 0.223277 0.514115 Vib (V=0) 2 0.130558D+01 0.115802 0.266645 Vib (V=0) 3 0.110885D+01 0.044874 0.103325 Vib (V=0) 4 0.108885D+01 0.036970 0.085126 Vib (V=0) 5 0.106734D+01 0.028302 0.065167 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105151D+06 5.021815 11.563155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001401 -0.000000860 0.000005216 2 6 0.000000171 0.000001655 -0.000001329 3 6 0.000000170 -0.000001651 0.000001327 4 6 0.000001405 0.000000855 -0.000005210 5 1 -0.000000145 0.000000178 -0.000001536 6 1 0.000000471 0.000000260 -0.000001888 7 1 -0.000000144 -0.000000178 0.000001536 8 1 0.000000471 -0.000000259 0.000001887 9 6 -0.000003413 -0.000008043 -0.000007728 10 1 -0.000000296 -0.000000800 -0.000003082 11 1 0.000001818 -0.000000167 -0.000002643 12 6 -0.000003431 0.000008038 0.000007725 13 1 0.000001818 0.000000170 0.000002643 14 1 -0.000000296 0.000000803 0.000003082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008043 RMS 0.000003065 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005459 RMS 0.000001423 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 0.00706 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03805 0.04123 0.04525 Eigenvalues --- 0.05232 0.07533 0.08055 0.09380 0.10158 Eigenvalues --- 0.11041 0.11483 0.12466 0.12502 0.18101 Eigenvalues --- 0.18335 0.20186 0.25968 0.27276 0.28425 Eigenvalues --- 0.31776 0.31912 0.32924 0.33642 0.33922 Eigenvalues --- 0.35730 0.35764 0.35865 0.35911 0.56517 Eigenvalues --- 0.57610 Angle between quadratic step and forces= 56.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028709 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R2 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R3 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R4 2.77263 0.00000 0.00000 0.00001 0.00001 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R10 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R11 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R12 2.90962 -0.00001 0.00000 -0.00006 -0.00006 2.90955 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 A1 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A2 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A3 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A4 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A5 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A6 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A7 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A8 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A11 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A12 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A13 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A14 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A15 1.95327 0.00000 0.00000 -0.00011 -0.00011 1.95317 A16 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A17 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A18 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A19 1.95327 0.00000 0.00000 -0.00011 -0.00011 1.95317 A20 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A21 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A22 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A23 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A24 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 D1 3.10505 0.00000 0.00000 -0.00001 -0.00001 3.10504 D2 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D3 0.03374 0.00000 0.00000 0.00002 0.00002 0.03376 D4 -3.08731 0.00000 0.00000 0.00003 0.00003 -3.08729 D5 1.58612 0.00000 0.00000 -0.00046 -0.00046 1.58566 D6 -2.67370 0.00000 0.00000 -0.00039 -0.00039 -2.67410 D7 -0.52446 0.00000 0.00000 -0.00041 -0.00041 -0.52487 D8 -1.48668 0.00000 0.00000 -0.00043 -0.00043 -1.48711 D9 0.53668 0.00000 0.00000 -0.00036 -0.00036 0.53632 D10 2.68593 0.00000 0.00000 -0.00038 -0.00038 2.68555 D11 0.24046 0.00000 0.00000 0.00019 0.00019 0.24065 D12 -2.92123 0.00000 0.00000 0.00018 0.00018 -2.92104 D13 -2.92123 0.00000 0.00000 0.00018 0.00018 -2.92104 D14 0.20027 0.00000 0.00000 0.00018 0.00018 0.20045 D15 3.10505 0.00000 0.00000 -0.00001 -0.00001 3.10504 D16 0.03374 0.00000 0.00000 0.00002 0.00002 0.03376 D17 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D18 -3.08731 0.00000 0.00000 0.00003 0.00003 -3.08729 D19 -0.52446 0.00000 0.00000 -0.00041 -0.00041 -0.52487 D20 -2.67370 0.00000 0.00000 -0.00039 -0.00039 -2.67410 D21 1.58612 0.00000 0.00000 -0.00046 -0.00046 1.58566 D22 2.68593 0.00000 0.00000 -0.00038 -0.00038 2.68555 D23 0.53668 0.00000 0.00000 -0.00036 -0.00036 0.53632 D24 -1.48668 0.00000 0.00000 -0.00043 -0.00043 -1.48711 D25 0.73591 0.00000 0.00000 0.00058 0.00058 0.73649 D26 2.89417 0.00000 0.00000 0.00057 0.00057 2.89474 D27 -1.36345 0.00000 0.00000 0.00062 0.00062 -1.36283 D28 -1.36345 0.00000 0.00000 0.00062 0.00062 -1.36283 D29 0.79481 0.00000 0.00000 0.00061 0.00061 0.79542 D30 2.82037 0.00000 0.00000 0.00066 0.00066 2.82103 D31 2.89417 0.00000 0.00000 0.00057 0.00057 2.89474 D32 -1.23076 0.00000 0.00000 0.00057 0.00057 -1.23019 D33 0.79481 0.00000 0.00000 0.00061 0.00061 0.79542 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-7.663048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8061 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.4114 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.6631 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7172 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.7264 -DE/DX = 0.0 ! ! A6 A(3,2,5) 118.5463 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7172 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.5463 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7264 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.8061 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.4114 -DE/DX = 0.0 ! ! A12 A(8,4,12) 118.6631 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.4289 -DE/DX = 0.0 ! ! A14 A(1,9,11) 110.8589 -DE/DX = 0.0 ! ! A15 A(1,9,12) 111.9143 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9678 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5346 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.943 -DE/DX = 0.0 ! ! A19 A(4,12,9) 111.9143 -DE/DX = 0.0 ! ! A20 A(4,12,13) 110.8589 -DE/DX = 0.0 ! ! A21 A(4,12,14) 108.4289 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.943 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5346 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9678 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.9063 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.917 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 1.9332 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -176.8901 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 90.8779 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) -153.192 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -30.0494 -DE/DX = 0.0 ! ! D8 D(6,1,9,10) -85.1805 -DE/DX = 0.0 ! ! D9 D(6,1,9,11) 30.7496 -DE/DX = 0.0 ! ! D10 D(6,1,9,12) 153.8922 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 13.7774 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -167.374 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) -167.374 -DE/DX = 0.0 ! ! D14 D(5,2,3,7) 11.4745 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 177.9063 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) 1.9332 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.917 -DE/DX = 0.0 ! ! D18 D(7,3,4,12) -176.8901 -DE/DX = 0.0 ! ! D19 D(3,4,12,9) -30.0494 -DE/DX = 0.0 ! ! D20 D(3,4,12,13) -153.192 -DE/DX = 0.0 ! ! D21 D(3,4,12,14) 90.8779 -DE/DX = 0.0 ! ! D22 D(8,4,12,9) 153.8922 -DE/DX = 0.0 ! ! D23 D(8,4,12,13) 30.7496 -DE/DX = 0.0 ! ! D24 D(8,4,12,14) -85.1805 -DE/DX = 0.0 ! ! D25 D(1,9,12,4) 42.1643 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) 165.8235 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) -78.1201 -DE/DX = 0.0 ! ! D28 D(10,9,12,4) -78.1201 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5391 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 161.5956 -DE/DX = 0.0 ! ! D31 D(11,9,12,4) 165.8235 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -70.5174 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 45.5391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C6H8|KH1015|06-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.1064509665,1.4234215949,0.09282 98527|C,-1.2525257196,0.7231695006,0.1185927649|C,-1.2516188549,-0.724 7443335,-0.1185973823|C,-0.1046685747,-1.4235612394,-0.0928284405|H,-2 .203573596,1.220101119,0.2968862459|H,-0.1092284032,2.5019857238,0.234 9294336|H,-2.2020429929,-1.2228660653,-0.2968958978|H,-0.10609514,-2.5 021280008,-0.2349280321|C,1.2030731192,0.7370111812,-0.2249169267|H,1. 3693761692,0.7900730062,-1.314656912|H,2.0442945468,1.2689951301,0.234 8160637|C,1.2039935768,-0.7355121505,0.224925307|H,2.0458827051,-1.266 442642,-0.2348032473|H,1.3703571305,-0.7883658242,1.3146661709||Versio 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 17:13:37 2018.