Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6604. 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 03-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\B3LYPCYCLOHEXADIENEOPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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=4,11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27123 0.72791 0.08047 C 1.27123 -0.72791 -0.08047 C 0.12094 -1.41897 -0.04886 C -1.20214 -0.74771 0.18484 C -1.20214 0.74771 -0.18484 C 0.12094 1.41897 0.04886 H 2.23558 1.20822 0.22647 H 2.23558 -1.20822 -0.22647 H 0.08753 -2.49968 -0.15959 H -2.00168 -1.26634 -0.37886 H -1.46159 0.86566 -1.25972 H 0.08753 2.49968 0.15959 H -2.00168 1.26634 0.37886 H -1.46159 -0.86566 1.25972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5019 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5404 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1073 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.112 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5019 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.112 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6061 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9921 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4016 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6061 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9921 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4017 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9032 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.4022 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6692 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3617 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.3377 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.9708 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.4225 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5689 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.8987 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3617 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5689 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.4225 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.9708 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.3377 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.8987 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9032 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4022 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6691 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.6632 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1987 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.199 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -10.9392 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5687 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6537 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.5768 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.4917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5688 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.6536 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.577 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.4922 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4448 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 146.5661 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -98.1338 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -158.3492 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -35.2279 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 80.0722 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6857 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 87.9934 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -156.3095 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -156.3095 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -35.6303 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 80.0667 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 87.9935 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -151.3273 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -35.6303 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4446 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.3492 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -98.1339 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 80.0723 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 146.566 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -35.2278 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 1.271229 0.727909 0.080469 2 6 0 1.271228 -0.727910 -0.080468 3 6 0 0.120936 -1.418970 -0.048861 4 6 0 -1.202139 -0.747706 0.184843 5 6 0 -1.202139 0.747707 -0.184843 6 6 0 0.120938 1.418970 0.048860 7 1 0 2.235582 1.208216 0.226466 8 1 0 2.235580 -1.208217 -0.226469 9 1 0 0.087525 -2.499677 -0.159588 10 1 0 -2.001684 -1.266341 -0.378856 11 1 0 -1.461586 0.865655 -1.259722 12 1 0 0.087527 2.499677 0.159588 13 1 0 -2.001684 1.266342 0.378856 14 1 0 -1.461586 -0.865655 1.259722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881993 2.487635 1.501912 0.000000 5 C 2.487636 2.881993 2.542343 1.540431 0.000000 6 C 1.342287 2.439054 2.839622 2.542343 1.501913 7 H 1.087192 2.184667 3.383732 3.955413 3.492731 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446171 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046861 3.376146 3.031513 2.181058 1.112020 12 H 2.132269 3.446171 3.924329 3.494191 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126716 1.112020 2.181059 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458516 0.000000 9 H 3.924329 4.302518 2.507286 0.000000 10 H 3.449545 4.944115 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363209 3.864647 2.369185 12 H 1.086878 2.507286 4.302517 5.009532 4.340232 13 H 2.153536 4.240404 4.944114 4.340232 2.643598 14 H 3.031515 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771213 2.435980 0.000000 14 H 3.056965 3.864648 2.369186 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271233 -0.727902 0.080469 2 6 0 -1.271224 0.727917 -0.080468 3 6 0 -0.120929 1.418971 -0.048861 4 6 0 1.202143 0.747700 0.184843 5 6 0 1.202135 -0.747713 -0.184843 6 6 0 -0.120946 -1.418969 0.048860 7 1 0 -2.235589 -1.208204 0.226466 8 1 0 -2.235574 1.208229 -0.226469 9 1 0 -0.087512 2.499677 -0.159588 10 1 0 2.001690 1.266330 -0.378856 11 1 0 1.461581 -0.865663 -1.259722 12 1 0 -0.087540 -2.499677 0.159588 13 1 0 2.001677 -1.266353 0.378856 14 1 0 1.461590 0.865647 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836535 5.0086368 2.6464667 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 218.3764116685 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) = -233.417426946 A.U. after 12 cycles NFock= 12 Conv=0.53D-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= 9.85D-02 1.55D-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= 3.06D-02 8.14D-02. 39 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 1.99D-04 2.41D-03. 39 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 3.09D-07 7.35D-05. 39 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 2.57D-10 2.11D-06. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 2.07D-13 6.05D-08. 1 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.29D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 216 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 -- -10.18630 -10.18610 -10.18067 -10.18067 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73574 -0.73536 -0.61220 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47835 -0.44084 -0.41871 Alpha occ. eigenvalues -- -0.40869 -0.38390 -0.36357 -0.32906 -0.31185 Alpha occ. eigenvalues -- -0.30071 -0.20326 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13413 0.13702 Alpha virt. eigenvalues -- 0.14996 0.16854 0.17486 0.19443 0.21601 Alpha virt. eigenvalues -- 0.23700 0.26267 0.26641 0.34701 0.42517 Alpha virt. eigenvalues -- 0.48708 0.50158 0.52891 0.54723 0.58424 Alpha virt. eigenvalues -- 0.58817 0.60852 0.61080 0.63700 0.64830 Alpha virt. eigenvalues -- 0.65607 0.66086 0.71695 0.73291 0.76722 Alpha virt. eigenvalues -- 0.83293 0.85245 0.85691 0.86744 0.87674 Alpha virt. eigenvalues -- 0.90708 0.91019 0.93846 0.94481 0.96801 Alpha virt. eigenvalues -- 1.04707 1.06101 1.07630 1.16826 1.23552 Alpha virt. eigenvalues -- 1.34786 1.36556 1.41143 1.49505 1.51542 Alpha virt. eigenvalues -- 1.58331 1.62057 1.72416 1.75246 1.85146 Alpha virt. eigenvalues -- 1.87237 1.87542 1.93268 1.96211 2.00912 Alpha virt. eigenvalues -- 2.04287 2.06390 2.16616 2.19667 2.21804 Alpha virt. eigenvalues -- 2.23970 2.33842 2.36178 2.39491 2.51281 Alpha virt. eigenvalues -- 2.54002 2.56757 2.61862 2.67869 2.69148 Alpha virt. eigenvalues -- 2.74927 2.96028 3.20040 4.09494 4.16567 Alpha virt. eigenvalues -- 4.17133 4.36374 4.39079 4.62025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825959 0.429195 -0.031666 -0.028916 -0.030651 0.670225 2 C 0.429195 4.825959 0.670225 -0.030651 -0.028916 -0.031666 3 C -0.031666 0.670225 4.922919 0.372517 -0.028680 -0.037687 4 C -0.028916 -0.030651 0.372517 5.040100 0.362579 -0.028680 5 C -0.030651 -0.028916 -0.028680 0.362579 5.040100 0.372517 6 C 0.670225 -0.031666 -0.037687 -0.028680 0.372517 4.922919 7 H 0.361992 -0.049160 0.006189 -0.000089 0.006348 -0.049846 8 H -0.049160 0.361992 -0.049846 0.006348 -0.000089 0.006189 9 H 0.005226 -0.035664 0.361647 -0.055425 0.004288 0.000228 10 H 0.000788 0.002302 -0.030320 0.365528 -0.032535 0.003503 11 H -0.006257 0.003191 0.001170 -0.035414 0.360149 -0.041584 12 H -0.035664 0.005226 0.000228 0.004288 -0.055425 0.361647 13 H 0.002302 0.000788 0.003503 -0.032535 0.365528 -0.030320 14 H 0.003191 -0.006257 -0.041584 0.360149 -0.035414 0.001170 7 8 9 10 11 12 1 C 0.361992 -0.049160 0.005226 0.000788 -0.006257 -0.035664 2 C -0.049160 0.361992 -0.035664 0.002302 0.003191 0.005226 3 C 0.006189 -0.049846 0.361647 -0.030320 0.001170 0.000228 4 C -0.000089 0.006348 -0.055425 0.365528 -0.035414 0.004288 5 C 0.006348 -0.000089 0.004288 -0.032535 0.360149 -0.055425 6 C -0.049846 0.006189 0.000228 0.003503 -0.041584 0.361647 7 H 0.615751 -0.005757 -0.000167 0.000009 -0.000180 -0.007565 8 H -0.005757 0.615752 -0.007565 -0.000145 0.000013 -0.000167 9 H -0.000167 -0.007565 0.604631 -0.004142 -0.000052 0.000012 10 H 0.000009 -0.000145 -0.004142 0.600984 -0.009099 -0.000150 11 H -0.000180 0.000013 -0.000052 -0.009099 0.609693 0.002234 12 H -0.007565 -0.000167 0.000012 -0.000150 0.002234 0.604632 13 H -0.000145 0.000009 -0.000150 0.001294 -0.037876 -0.004142 14 H 0.000013 -0.000180 0.002234 -0.037876 0.006401 -0.000052 13 14 1 C 0.002302 0.003191 2 C 0.000788 -0.006257 3 C 0.003503 -0.041584 4 C -0.032535 0.360149 5 C 0.365528 -0.035414 6 C -0.030320 0.001170 7 H -0.000145 0.000013 8 H 0.000009 -0.000180 9 H -0.000150 0.002234 10 H 0.001294 -0.037876 11 H -0.037876 0.006401 12 H -0.004142 -0.000052 13 H 0.600984 -0.009099 14 H -0.009099 0.609693 Mulliken charges: 1 1 C -0.116563 2 C -0.116564 3 C -0.118614 4 C -0.299799 5 C -0.299799 6 C -0.118614 7 H 0.122608 8 H 0.122608 9 H 0.124899 10 H 0.139860 11 H 0.147611 12 H 0.124899 13 H 0.139860 14 H 0.147611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006044 2 C 0.006044 3 C 0.006285 4 C -0.012329 5 C -0.012329 6 C 0.006285 APT charges: 1 1 C -0.520011 2 C -0.520011 3 C -0.523247 4 C -0.867712 5 C -0.867712 6 C -0.523248 7 H 0.521250 8 H 0.521249 9 H 0.515306 10 H 0.475344 11 H 0.399071 12 H 0.515306 13 H 0.475344 14 H 0.399071 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001239 2 C 0.001238 3 C -0.007941 4 C 0.006702 5 C 0.006703 6 C -0.007942 Electronic spatial extent (au): = 510.8828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4273 Y= 0.0000 Z= 0.0000 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1726 YY= -34.7564 ZZ= -38.5363 XY= 0.0000 XZ= 0.0000 YZ= -0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6492 YY= 1.0654 ZZ= -2.7145 XY= 0.0000 XZ= 0.0000 YZ= -0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6519 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6977 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9710 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9530 YYYY= -298.6051 ZZZZ= -58.1611 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -3.7699 ZZZX= 0.0000 ZZZY= 1.5750 XXYY= -104.0274 XXZZ= -65.0937 YYZZ= -66.6034 XXYZ= -2.9577 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183764116685D+02 E-N=-9.765375257459D+02 KE= 2.310713021627D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.379 0.000 104.585 0.000 -1.648 50.838 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 -0.001091428 -0.000053654 0.001534926 2 6 -0.001091664 0.000053622 -0.001535310 3 6 0.001440448 -0.004587665 -0.003875140 4 6 -0.008331645 -0.000157518 0.004642090 5 6 -0.008330981 0.000157445 -0.004642014 6 6 0.001439465 0.004587837 0.003875422 7 1 -0.001296314 0.003299711 -0.000436092 8 1 -0.001296101 -0.003299899 0.000436267 9 1 0.004407185 -0.001341959 0.000326924 10 1 0.004434073 0.002297426 0.004553142 11 1 0.000437749 -0.000084829 0.005028146 12 1 0.004407276 0.001341918 -0.000327060 13 1 0.004434194 -0.002297361 -0.004553128 14 1 0.000437744 0.000084927 -0.005028174 ------------------------------------------------------------------- Cartesian Forces: Max 0.008331645 RMS 0.003365909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006595954 RMS 0.002397781 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 --- 0.00110 0.00702 0.01191 0.01731 0.01788 Eigenvalues --- 0.02548 0.02627 0.03936 0.04030 0.04465 Eigenvalues --- 0.04980 0.07854 0.08256 0.09805 0.10527 Eigenvalues --- 0.11065 0.11516 0.12466 0.12605 0.18210 Eigenvalues --- 0.18298 0.20640 0.26513 0.28175 0.29029 Eigenvalues --- 0.30432 0.30711 0.31689 0.32253 0.33823 Eigenvalues --- 0.35901 0.35943 0.36034 0.36059 0.56708 Eigenvalues --- 0.57775 RFO step: Lambda=-2.47026266D-03 EMin= 1.09975496D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04301440 RMS(Int)= 0.00113781 Iteration 2 RMS(Cart)= 0.00126431 RMS(Int)= 0.00041805 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00041805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00397 0.00000 0.00429 0.00454 2.77239 R2 2.53655 -0.00178 0.00000 0.00045 0.00061 2.53717 R3 2.05450 0.00025 0.00000 0.00100 0.00100 2.05549 R4 2.53655 -0.00178 0.00000 0.00044 0.00061 2.53717 R5 2.05449 0.00025 0.00000 0.00100 0.00100 2.05549 R6 2.83820 0.00589 0.00000 0.01795 0.01788 2.85608 R7 2.05390 0.00117 0.00000 0.00209 0.00209 2.05599 R8 2.91099 0.00338 0.00000 0.00383 0.00343 2.91442 R9 2.09241 -0.00660 0.00000 -0.02060 -0.02060 2.07181 R10 2.10141 -0.00497 0.00000 -0.01662 -0.01662 2.08479 R11 2.83820 0.00589 0.00000 0.01794 0.01788 2.85608 R12 2.10141 -0.00497 0.00000 -0.01662 -0.01662 2.08479 R13 2.09241 -0.00660 0.00000 -0.02060 -0.02060 2.07181 R14 2.05390 0.00117 0.00000 0.00209 0.00209 2.05599 A1 2.10497 0.00167 0.00000 0.00415 0.00381 2.10879 A2 2.04190 0.00276 0.00000 0.02583 0.02590 2.06780 A3 2.13631 -0.00443 0.00000 -0.02993 -0.02986 2.10645 A4 2.10497 0.00167 0.00000 0.00415 0.00381 2.10879 A5 2.04190 0.00276 0.00000 0.02583 0.02590 2.06780 A6 2.13631 -0.00443 0.00000 -0.02993 -0.02986 2.10645 A7 2.12761 -0.00197 0.00000 -0.01731 -0.01803 2.10958 A8 2.13632 -0.00352 0.00000 -0.02862 -0.02845 2.10787 A9 2.01881 0.00547 0.00000 0.04500 0.04507 2.06388 A10 1.97854 0.00001 0.00000 -0.01238 -0.01382 1.96472 A11 1.92576 -0.00070 0.00000 0.00157 0.00182 1.92757 A12 1.88445 0.00056 0.00000 0.00890 0.00954 1.89399 A13 1.90978 0.00066 0.00000 0.00301 0.00366 1.91345 A14 1.91234 0.00013 0.00000 0.00253 0.00270 1.91504 A15 1.84828 -0.00073 0.00000 -0.00293 -0.00313 1.84515 A16 1.97853 0.00002 0.00000 -0.01238 -0.01382 1.96472 A17 1.91234 0.00013 0.00000 0.00254 0.00270 1.91504 A18 1.90978 0.00066 0.00000 0.00301 0.00366 1.91345 A19 1.88445 0.00056 0.00000 0.00890 0.00954 1.89399 A20 1.92576 -0.00070 0.00000 0.00156 0.00182 1.92757 A21 1.84828 -0.00073 0.00000 -0.00293 -0.00313 1.84515 A22 2.12761 -0.00197 0.00000 -0.01731 -0.01803 2.10958 A23 2.13632 -0.00352 0.00000 -0.02862 -0.02845 2.10787 A24 2.01881 0.00547 0.00000 0.04500 0.04507 2.06388 D1 -0.18611 -0.00065 0.00000 -0.03247 -0.03262 -0.21873 D2 2.95307 0.00002 0.00000 -0.01163 -0.01159 2.94148 D3 2.95308 0.00002 0.00000 -0.01164 -0.01160 2.94148 D4 -0.19092 0.00069 0.00000 0.00920 0.00943 -0.18149 D5 -0.02738 0.00014 0.00000 -0.00415 -0.00399 -0.03137 D6 -3.13555 0.00079 0.00000 0.02993 0.02905 -3.10650 D7 3.11675 -0.00058 0.00000 -0.02622 -0.02556 3.09119 D8 0.00858 0.00008 0.00000 0.00787 0.00748 0.01606 D9 -0.02738 0.00014 0.00000 -0.00415 -0.00399 -0.03137 D10 -3.13555 0.00079 0.00000 0.02993 0.02904 -3.10650 D11 3.11676 -0.00058 0.00000 -0.02622 -0.02557 3.09119 D12 0.00859 0.00008 0.00000 0.00786 0.00747 0.01606 D13 0.40919 0.00057 0.00000 0.06963 0.06941 0.47860 D14 2.55806 0.00092 0.00000 0.06578 0.06561 2.62367 D15 -1.71276 -0.00001 0.00000 0.06814 0.06826 -1.64450 D16 -2.76372 -0.00019 0.00000 0.03647 0.03589 -2.72782 D17 -0.61484 0.00015 0.00000 0.03262 0.03210 -0.58275 D18 1.39752 -0.00077 0.00000 0.03497 0.03475 1.43227 D19 -0.57047 -0.00121 0.00000 -0.09968 -0.09991 -0.67038 D20 1.53578 -0.00039 0.00000 -0.09479 -0.09507 1.44070 D21 -2.72812 -0.00081 0.00000 -0.09518 -0.09524 -2.82335 D22 -2.72811 -0.00081 0.00000 -0.09519 -0.09524 -2.82335 D23 -0.62187 0.00002 0.00000 -0.09029 -0.09040 -0.71226 D24 1.39743 -0.00040 0.00000 -0.09069 -0.09056 1.30687 D25 1.53578 -0.00039 0.00000 -0.09479 -0.09507 1.44070 D26 -2.64116 0.00044 0.00000 -0.08989 -0.09023 -2.73139 D27 -0.62187 0.00002 0.00000 -0.09029 -0.09040 -0.71226 D28 0.40919 0.00057 0.00000 0.06964 0.06941 0.47860 D29 -2.76371 -0.00019 0.00000 0.03646 0.03589 -2.72782 D30 -1.71276 -0.00001 0.00000 0.06814 0.06826 -1.64450 D31 1.39753 -0.00077 0.00000 0.03497 0.03475 1.43227 D32 2.55806 0.00092 0.00000 0.06579 0.06561 2.62367 D33 -0.61484 0.00015 0.00000 0.03261 0.03209 -0.58275 Item Value Threshold Converged? Maximum Force 0.006596 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.155124 0.001800 NO RMS Displacement 0.043320 0.001200 NO Predicted change in Energy=-1.396004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258426 0.726116 0.104121 2 6 0 1.258426 -0.726117 -0.104122 3 6 0 0.112359 -1.424980 -0.077209 4 6 0 -1.205589 -0.742482 0.208205 5 6 0 -1.205589 0.742483 -0.208205 6 6 0 0.112360 1.424980 0.077209 7 1 0 2.210618 1.227180 0.263504 8 1 0 2.210617 -1.227181 -0.263505 9 1 0 0.116634 -2.506074 -0.199378 10 1 0 -2.025490 -1.266652 -0.296768 11 1 0 -1.417095 0.826455 -1.287703 12 1 0 0.116635 2.506074 0.199377 13 1 0 -2.025489 1.266653 0.296768 14 1 0 -1.417095 -0.826454 1.287703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467087 0.000000 3 C 2.444088 1.342610 0.000000 4 C 2.870364 2.483785 1.511375 0.000000 5 C 2.483785 2.870364 2.540087 1.542245 0.000000 6 C 1.342610 2.444088 2.854140 2.540087 1.511375 7 H 1.087721 2.203903 3.398930 3.943742 3.482515 8 H 2.203902 1.087721 2.115778 3.482515 3.943742 9 H 3.441345 2.116840 1.087984 2.241574 3.507346 10 H 3.862116 3.333675 2.154918 1.096352 2.171797 11 H 3.017558 3.312062 2.978840 2.178082 1.103224 12 H 2.116840 3.441345 3.940775 3.507346 2.241574 13 H 3.333675 3.862116 3.457621 2.171797 1.096352 14 H 3.312062 3.017558 2.135521 1.103224 2.178082 6 7 8 9 10 6 C 0.000000 7 H 2.115778 0.000000 8 H 3.398930 2.510304 0.000000 9 H 3.940775 4.305370 2.454475 0.000000 10 H 3.457621 4.947495 4.236421 2.476761 0.000000 11 H 2.135521 3.965744 4.292633 3.826555 2.394409 12 H 1.087984 2.454475 4.305370 5.027985 4.366729 13 H 2.154918 4.236421 4.947495 4.366729 2.601907 14 H 2.978840 4.292633 3.965744 2.717510 1.753416 11 12 13 14 11 H 0.000000 12 H 2.717510 0.000000 13 H 1.753416 2.476761 0.000000 14 H 3.060200 3.826556 2.394409 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264070 -0.727323 0.095326 2 6 0 -1.264069 0.727324 -0.095326 3 6 0 -0.118002 1.425810 -0.059958 4 6 0 1.199946 0.739908 0.217175 5 6 0 1.199945 -0.739909 -0.217175 6 6 0 -0.118004 -1.425810 0.059958 7 1 0 -2.216261 -1.230278 0.248634 8 1 0 -2.216260 1.230281 -0.248634 9 1 0 -0.122277 2.508304 -0.169034 10 1 0 2.019847 1.270150 -0.281417 11 1 0 1.411452 -0.810811 -1.297611 12 1 0 -0.122279 -2.508303 0.169034 13 1 0 2.019845 -1.270153 0.281417 14 1 0 1.411452 0.810809 1.297611 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0483841 5.0275005 2.6558930 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 218.3356639162 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: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYPCYCLOHEXADIENEOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002899 0.000000 -0.000003 Ang= -0.33 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) = -233.418806106 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 0.000073740 -0.000028625 -0.000032776 2 6 0.000073732 0.000028630 0.000032740 3 6 -0.000070013 -0.000274975 -0.000320223 4 6 -0.000208784 0.000149719 -0.000033880 5 6 -0.000208759 -0.000149718 0.000033872 6 6 -0.000070051 0.000274971 0.000320255 7 1 -0.000018617 0.000056849 -0.000019808 8 1 -0.000018616 -0.000056858 0.000019827 9 1 0.000150701 -0.000024273 -0.000077909 10 1 -0.000334481 -0.000115781 0.000238551 11 1 0.000407460 -0.000087256 -0.000146784 12 1 0.000150705 0.000024274 0.000077894 13 1 -0.000334480 0.000115782 -0.000238550 14 1 0.000407462 0.000087260 0.000146790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407462 RMS 0.000178387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281646 RMS 0.000115113 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= -1.38D-03 DEPred=-1.40D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0828D+00 Trust test= 9.88D-01 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00702 0.01189 0.01731 0.01786 Eigenvalues --- 0.02548 0.02625 0.03936 0.04042 0.04465 Eigenvalues --- 0.04999 0.07853 0.08256 0.09808 0.10524 Eigenvalues --- 0.10947 0.11510 0.12463 0.12544 0.18199 Eigenvalues --- 0.18209 0.20619 0.26409 0.28171 0.28819 Eigenvalues --- 0.30431 0.30665 0.31687 0.32472 0.33689 Eigenvalues --- 0.35901 0.35926 0.36020 0.36058 0.56700 Eigenvalues --- 0.57792 RFO step: Lambda=-2.72342358D-04 EMin= 1.15173871D-03 Quartic linear search produced a step of 0.11927. Iteration 1 RMS(Cart)= 0.05496233 RMS(Int)= 0.00162304 Iteration 2 RMS(Cart)= 0.00187799 RMS(Int)= 0.00045969 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00045968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77239 0.00009 0.00054 -0.00001 0.00091 2.77330 R2 2.53717 0.00007 0.00007 0.00202 0.00231 2.53948 R3 2.05549 0.00001 0.00012 -0.00002 0.00010 2.05559 R4 2.53717 0.00007 0.00007 0.00202 0.00231 2.53948 R5 2.05549 0.00001 0.00012 -0.00002 0.00010 2.05559 R6 2.85608 0.00028 0.00213 -0.00119 0.00080 2.85688 R7 2.05599 0.00003 0.00025 -0.00065 -0.00040 2.05559 R8 2.91442 0.00015 0.00041 -0.00966 -0.00969 2.90473 R9 2.07181 0.00020 -0.00246 0.00287 0.00041 2.07222 R10 2.08479 0.00006 -0.00198 0.00402 0.00204 2.08683 R11 2.85608 0.00028 0.00213 -0.00119 0.00080 2.85688 R12 2.08479 0.00006 -0.00198 0.00402 0.00204 2.08683 R13 2.07181 0.00020 -0.00246 0.00287 0.00041 2.07222 R14 2.05599 0.00003 0.00025 -0.00065 -0.00040 2.05559 A1 2.10879 0.00006 0.00045 -0.00372 -0.00374 2.10504 A2 2.06780 0.00003 0.00309 -0.00222 0.00110 2.06889 A3 2.10645 -0.00009 -0.00356 0.00594 0.00260 2.10906 A4 2.10879 0.00006 0.00045 -0.00372 -0.00374 2.10504 A5 2.06780 0.00003 0.00309 -0.00222 0.00110 2.06889 A6 2.10645 -0.00009 -0.00356 0.00594 0.00260 2.10906 A7 2.10958 -0.00008 -0.00215 -0.01027 -0.01341 2.09617 A8 2.10787 -0.00013 -0.00339 0.00616 0.00324 2.11111 A9 2.06388 0.00021 0.00538 0.00392 0.00974 2.07362 A10 1.96472 -0.00002 -0.00165 -0.01569 -0.01922 1.94550 A11 1.92757 0.00000 0.00022 0.01018 0.01096 1.93854 A12 1.89399 -0.00005 0.00114 -0.00024 0.00136 1.89535 A13 1.91345 0.00005 0.00044 0.00452 0.00574 1.91919 A14 1.91504 0.00000 0.00032 -0.00385 -0.00329 1.91174 A15 1.84515 0.00001 -0.00037 0.00634 0.00570 1.85084 A16 1.96472 -0.00002 -0.00165 -0.01569 -0.01922 1.94550 A17 1.91504 0.00000 0.00032 -0.00385 -0.00329 1.91174 A18 1.91345 0.00005 0.00044 0.00452 0.00574 1.91919 A19 1.89399 -0.00005 0.00114 -0.00024 0.00136 1.89535 A20 1.92757 0.00000 0.00022 0.01018 0.01096 1.93854 A21 1.84515 0.00001 -0.00037 0.00634 0.00570 1.85084 A22 2.10958 -0.00008 -0.00215 -0.01027 -0.01341 2.09617 A23 2.10787 -0.00013 -0.00339 0.00616 0.00324 2.11111 A24 2.06388 0.00021 0.00538 0.00392 0.00974 2.07362 D1 -0.21873 -0.00005 -0.00389 -0.03227 -0.03595 -0.25468 D2 2.94148 -0.00001 -0.00138 -0.03228 -0.03355 2.90793 D3 2.94148 -0.00001 -0.00138 -0.03228 -0.03355 2.90793 D4 -0.18149 0.00003 0.00112 -0.03229 -0.03115 -0.21265 D5 -0.03137 0.00000 -0.00048 -0.00322 -0.00367 -0.03505 D6 -3.10650 0.00005 0.00346 0.00008 0.00327 -3.10324 D7 3.09119 -0.00004 -0.00305 -0.00330 -0.00615 3.08504 D8 0.01606 0.00001 0.00089 0.00000 0.00079 0.01685 D9 -0.03137 0.00000 -0.00048 -0.00322 -0.00367 -0.03505 D10 -3.10650 0.00005 0.00346 0.00008 0.00327 -3.10324 D11 3.09119 -0.00004 -0.00305 -0.00330 -0.00615 3.08504 D12 0.01606 0.00001 0.00089 0.00000 0.00079 0.01685 D13 0.47860 0.00009 0.00828 0.06747 0.07539 0.55399 D14 2.62367 0.00014 0.00783 0.06964 0.07708 2.70075 D15 -1.64450 0.00013 0.00814 0.08269 0.09084 -1.55365 D16 -2.72782 0.00003 0.00428 0.06435 0.06838 -2.65944 D17 -0.58275 0.00008 0.00383 0.06652 0.07007 -0.51268 D18 1.43227 0.00006 0.00414 0.07957 0.08383 1.51610 D19 -0.67038 -0.00013 -0.01192 -0.09630 -0.10817 -0.77855 D20 1.44070 -0.00020 -0.01134 -0.10977 -0.12124 1.31946 D21 -2.82335 -0.00016 -0.01136 -0.10175 -0.11298 -2.93633 D22 -2.82335 -0.00016 -0.01136 -0.10175 -0.11298 -2.93633 D23 -0.71226 -0.00023 -0.01078 -0.11522 -0.12605 -0.83832 D24 1.30687 -0.00019 -0.01080 -0.10720 -0.11779 1.18908 D25 1.44070 -0.00020 -0.01134 -0.10977 -0.12124 1.31946 D26 -2.73139 -0.00027 -0.01076 -0.12323 -0.13432 -2.86571 D27 -0.71226 -0.00023 -0.01078 -0.11522 -0.12605 -0.83832 D28 0.47860 0.00009 0.00828 0.06747 0.07539 0.55399 D29 -2.72782 0.00003 0.00428 0.06435 0.06838 -2.65944 D30 -1.64450 0.00013 0.00814 0.08269 0.09084 -1.55365 D31 1.43227 0.00006 0.00414 0.07957 0.08383 1.51611 D32 2.62367 0.00014 0.00783 0.06964 0.07708 2.70075 D33 -0.58275 0.00008 0.00383 0.06652 0.07007 -0.51268 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.186651 0.001800 NO RMS Displacement 0.055365 0.001200 NO Predicted change in Energy=-1.846721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248562 0.722625 0.127476 2 6 0 1.248562 -0.722626 -0.127477 3 6 0 0.101350 -1.422007 -0.101705 4 6 0 -1.200292 -0.731337 0.236275 5 6 0 -1.200292 0.731338 -0.236275 6 6 0 0.101351 1.422006 0.101705 7 1 0 2.198766 1.216793 0.317628 8 1 0 2.198766 -1.216794 -0.317630 9 1 0 0.098996 -2.498956 -0.254763 10 1 0 -2.054123 -1.265048 -0.197997 11 1 0 -1.343397 0.765801 -1.330726 12 1 0 0.098998 2.498956 0.254762 13 1 0 -2.054122 1.265049 0.197997 14 1 0 -1.343397 -0.765801 1.330726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467567 0.000000 3 C 2.442962 1.343835 0.000000 4 C 2.850041 2.475738 1.511796 0.000000 5 C 2.475738 2.850041 2.519776 1.537115 0.000000 6 C 1.343835 2.442962 2.851278 2.519776 1.511796 7 H 1.087772 2.205074 3.396801 3.918600 3.477941 8 H 2.205074 1.087772 2.118464 3.477941 3.918600 9 H 3.441830 2.119681 1.087774 2.248054 3.481851 10 H 3.868399 3.347674 2.163324 1.096571 2.171647 11 H 2.974301 3.222029 2.895563 2.171957 1.104305 12 H 2.119681 3.441830 3.937133 3.481851 2.248054 13 H 3.347674 3.868399 3.457767 2.171647 1.096571 14 H 3.222029 2.974301 2.137699 1.104305 2.171957 6 7 8 9 10 6 C 0.000000 7 H 2.118464 0.000000 8 H 3.396801 2.515134 0.000000 9 H 3.937133 4.306211 2.461081 0.000000 10 H 3.457767 4.951007 4.254845 2.482272 0.000000 11 H 2.137699 3.932860 4.183774 3.727846 2.431575 12 H 1.087774 2.461081 4.306211 5.023817 4.359891 13 H 2.163324 4.254845 4.951007 4.359891 2.560899 14 H 2.895564 4.183774 3.932860 2.756465 1.758230 11 12 13 14 11 H 0.000000 12 H 2.756465 0.000000 13 H 1.758230 2.482272 0.000000 14 H 3.070689 3.727846 2.431575 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257745 -0.725543 0.109659 2 6 0 -1.257745 0.725543 -0.109659 3 6 0 -0.110533 1.424078 -0.066689 4 6 0 1.191109 0.725303 0.254197 5 6 0 1.191108 -0.725303 -0.254197 6 6 0 -0.110534 -1.424078 0.066689 7 1 0 -2.207950 -1.224239 0.287596 8 1 0 -2.207949 1.224240 -0.287596 9 1 0 -0.108180 2.504467 -0.193203 10 1 0 2.044940 1.269537 -0.166813 11 1 0 1.334213 -0.732829 -1.349164 12 1 0 -0.108181 -2.504467 0.193203 13 1 0 2.044939 -1.269537 0.166813 14 1 0 1.334214 0.732829 1.349164 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619099 5.0520911 2.6875110 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 218.7541090378 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: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYPCYCLOHEXADIENEOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003874 0.000000 0.000000 Ang= -0.44 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) = -233.418867120 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 -0.000078970 -0.000090759 -0.000022144 2 6 -0.000078981 0.000090758 0.000022135 3 6 0.000390916 -0.000132861 0.000562386 4 6 -0.000793911 -0.000525084 -0.000489565 5 6 -0.000793896 0.000525081 0.000489569 6 6 0.000390887 0.000132871 -0.000562383 7 1 -0.000052637 0.000075140 0.000037983 8 1 -0.000052632 -0.000075147 -0.000037978 9 1 0.000177894 -0.000025313 -0.000022740 10 1 0.000275116 -0.000132643 -0.000033547 11 1 0.000081601 -0.000029717 0.000353945 12 1 0.000177897 0.000025311 0.000022735 13 1 0.000275120 0.000132644 0.000033549 14 1 0.000081598 0.000029719 -0.000353945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793911 RMS 0.000302156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595941 RMS 0.000173525 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= -6.10D-05 DEPred=-1.85D-04 R= 3.30D-01 Trust test= 3.30D-01 RLast= 4.58D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00246 0.00702 0.01187 0.01733 0.01786 Eigenvalues --- 0.02548 0.02628 0.03935 0.04071 0.04464 Eigenvalues --- 0.05047 0.07853 0.08253 0.09816 0.10516 Eigenvalues --- 0.10921 0.11505 0.12462 0.12524 0.18143 Eigenvalues --- 0.18207 0.20546 0.26450 0.28161 0.28805 Eigenvalues --- 0.30429 0.30651 0.31682 0.32440 0.33631 Eigenvalues --- 0.35901 0.35923 0.36018 0.36058 0.56673 Eigenvalues --- 0.57783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.97898119D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57227 0.42773 Iteration 1 RMS(Cart)= 0.02362371 RMS(Int)= 0.00027285 Iteration 2 RMS(Cart)= 0.00032548 RMS(Int)= 0.00009492 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77330 -0.00002 -0.00039 -0.00027 -0.00074 2.77256 R2 2.53948 -0.00010 -0.00099 -0.00005 -0.00109 2.53839 R3 2.05559 -0.00001 -0.00004 0.00002 -0.00003 2.05556 R4 2.53948 -0.00010 -0.00099 -0.00005 -0.00109 2.53839 R5 2.05559 -0.00001 -0.00004 0.00002 -0.00003 2.05556 R6 2.85688 0.00035 -0.00034 0.00122 0.00091 2.85779 R7 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 R8 2.90473 0.00060 0.00415 0.00129 0.00552 2.91025 R9 2.07222 -0.00014 -0.00018 -0.00020 -0.00038 2.07184 R10 2.08683 -0.00036 -0.00087 -0.00048 -0.00135 2.08548 R11 2.85688 0.00035 -0.00034 0.00122 0.00091 2.85779 R12 2.08683 -0.00036 -0.00087 -0.00048 -0.00135 2.08548 R13 2.07222 -0.00014 -0.00018 -0.00020 -0.00038 2.07184 R14 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 A1 2.10504 0.00014 0.00160 0.00042 0.00212 2.10716 A2 2.06889 0.00003 -0.00047 0.00060 0.00008 2.06898 A3 2.10906 -0.00017 -0.00111 -0.00102 -0.00218 2.10687 A4 2.10504 0.00014 0.00160 0.00042 0.00212 2.10716 A5 2.06889 0.00003 -0.00047 0.00060 0.00008 2.06898 A6 2.10906 -0.00017 -0.00111 -0.00102 -0.00218 2.10687 A7 2.09617 0.00000 0.00574 0.00020 0.00615 2.10232 A8 2.11111 -0.00018 -0.00139 -0.00141 -0.00290 2.10821 A9 2.07362 0.00018 -0.00417 0.00123 -0.00303 2.07059 A10 1.94550 0.00000 0.00822 0.00026 0.00887 1.95437 A11 1.93854 -0.00002 -0.00469 0.00086 -0.00396 1.93457 A12 1.89535 -0.00016 -0.00058 -0.00272 -0.00337 1.89198 A13 1.91919 0.00026 -0.00246 0.00217 -0.00046 1.91874 A14 1.91174 -0.00012 0.00141 -0.00152 -0.00015 1.91160 A15 1.85084 0.00003 -0.00244 0.00086 -0.00152 1.84932 A16 1.94550 0.00000 0.00822 0.00026 0.00887 1.95437 A17 1.91174 -0.00012 0.00141 -0.00152 -0.00015 1.91160 A18 1.91919 0.00026 -0.00246 0.00217 -0.00046 1.91874 A19 1.89535 -0.00016 -0.00058 -0.00272 -0.00337 1.89198 A20 1.93854 -0.00002 -0.00469 0.00086 -0.00396 1.93457 A21 1.85084 0.00003 -0.00244 0.00086 -0.00152 1.84932 A22 2.09617 0.00000 0.00574 0.00020 0.00615 2.10232 A23 2.11111 -0.00018 -0.00139 -0.00141 -0.00290 2.10821 A24 2.07362 0.00018 -0.00417 0.00123 -0.00303 2.07059 D1 -0.25468 0.00007 0.01538 0.00108 0.01642 -0.23826 D2 2.90793 0.00002 0.01435 0.00109 0.01542 2.92335 D3 2.90793 0.00002 0.01435 0.00109 0.01542 2.92335 D4 -0.21265 -0.00002 0.01333 0.00109 0.01442 -0.19822 D5 -0.03505 0.00002 0.00157 -0.00018 0.00139 -0.03366 D6 -3.10324 -0.00007 -0.00140 -0.00060 -0.00196 -3.10520 D7 3.08504 0.00008 0.00263 -0.00017 0.00244 3.08748 D8 0.01685 -0.00002 -0.00034 -0.00059 -0.00091 0.01594 D9 -0.03505 0.00002 0.00157 -0.00018 0.00139 -0.03366 D10 -3.10324 -0.00007 -0.00140 -0.00060 -0.00196 -3.10520 D11 3.08504 0.00008 0.00263 -0.00017 0.00244 3.08748 D12 0.01685 -0.00002 -0.00034 -0.00059 -0.00091 0.01594 D13 0.55399 -0.00030 -0.03225 -0.00156 -0.03375 0.52024 D14 2.70075 0.00002 -0.03297 0.00204 -0.03085 2.66990 D15 -1.55365 -0.00005 -0.03886 0.00196 -0.03690 -1.59055 D16 -2.65944 -0.00022 -0.02925 -0.00126 -0.03048 -2.68992 D17 -0.51268 0.00010 -0.02997 0.00234 -0.02758 -0.54026 D18 1.51610 0.00003 -0.03586 0.00226 -0.03363 1.48248 D19 -0.77855 0.00044 0.04627 0.00250 0.04876 -0.72979 D20 1.31946 0.00017 0.05186 -0.00174 0.05014 1.36961 D21 -2.93633 0.00029 0.04832 -0.00033 0.04796 -2.88837 D22 -2.93633 0.00029 0.04832 -0.00033 0.04796 -2.88837 D23 -0.83832 0.00001 0.05392 -0.00457 0.04934 -0.78897 D24 1.18908 0.00013 0.05038 -0.00317 0.04716 1.23624 D25 1.31946 0.00017 0.05186 -0.00174 0.05014 1.36961 D26 -2.86571 -0.00011 0.05745 -0.00598 0.05153 -2.81419 D27 -0.83832 0.00001 0.05392 -0.00457 0.04934 -0.78897 D28 0.55399 -0.00030 -0.03225 -0.00156 -0.03375 0.52024 D29 -2.65944 -0.00022 -0.02925 -0.00126 -0.03048 -2.68992 D30 -1.55365 -0.00005 -0.03886 0.00196 -0.03690 -1.59055 D31 1.51611 0.00003 -0.03586 0.00226 -0.03363 1.48248 D32 2.70075 0.00002 -0.03297 0.00204 -0.03085 2.66990 D33 -0.51268 0.00010 -0.02997 0.00234 -0.02758 -0.54026 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.078989 0.001800 NO RMS Displacement 0.023599 0.001200 NO Predicted change in Energy=-5.340144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252612 0.724167 0.117192 2 6 0 1.252611 -0.724167 -0.117193 3 6 0 0.106166 -1.423697 -0.091387 4 6 0 -1.203888 -0.736910 0.223366 5 6 0 -1.203888 0.736910 -0.223366 6 6 0 0.106167 1.423697 0.091386 7 1 0 2.203468 1.222146 0.293562 8 1 0 2.203467 -1.222147 -0.293564 9 1 0 0.108761 -2.502520 -0.231593 10 1 0 -2.043857 -1.267914 -0.239796 11 1 0 -1.373400 0.792235 -1.312455 12 1 0 0.108763 2.502520 0.231592 13 1 0 -2.043856 1.267915 0.239796 14 1 0 -1.373400 -0.792235 1.312455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467177 0.000000 3 C 2.443596 1.343259 0.000000 4 C 2.860142 2.480027 1.512280 0.000000 5 C 2.480027 2.860141 2.530195 1.540037 0.000000 6 C 1.343259 2.443596 2.853254 2.530195 1.512280 7 H 1.087758 2.204764 3.398139 3.931018 3.480337 8 H 2.204764 1.087758 2.116641 3.480337 3.931018 9 H 3.441155 2.117550 1.087898 2.246646 3.495286 10 H 3.868143 3.343261 2.160762 1.096372 2.173738 11 H 2.990729 3.259457 2.930952 2.173882 1.103590 12 H 2.117550 3.441155 3.939480 3.495286 2.246646 13 H 3.343261 3.868143 3.460788 2.173738 1.096372 14 H 3.259457 2.990729 2.135095 1.103590 2.173882 6 7 8 9 10 6 C 0.000000 7 H 2.116641 0.000000 8 H 3.398139 2.513819 0.000000 9 H 3.939480 4.305429 2.455807 0.000000 10 H 3.460788 4.952236 4.247911 2.481549 0.000000 11 H 2.135095 3.944376 4.229640 3.771005 2.417504 12 H 1.087898 2.455807 4.305429 5.026426 4.367167 13 H 2.160762 4.247911 4.952236 4.367167 2.580783 14 H 2.930952 4.229640 3.944376 2.739701 1.756492 11 12 13 14 11 H 0.000000 12 H 2.739701 0.000000 13 H 1.756492 2.481549 0.000000 14 H 3.066055 3.771005 2.417504 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260597 -0.726289 0.103228 2 6 0 -1.260597 0.726289 -0.103228 3 6 0 -0.114152 1.425193 -0.063958 4 6 0 1.195903 0.732473 0.237513 5 6 0 1.195902 -0.732473 -0.237513 6 6 0 -0.114153 -1.425193 0.063958 7 1 0 -2.211454 -1.227572 0.269978 8 1 0 -2.211453 1.227572 -0.269978 9 1 0 -0.116748 2.506515 -0.183366 10 1 0 2.035871 1.272297 -0.215339 11 1 0 1.365414 -0.766818 -1.327465 12 1 0 -0.116748 -2.506515 0.183366 13 1 0 2.035870 -1.272297 0.215339 14 1 0 1.365414 0.766818 1.327465 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0537191 5.0394702 2.6718425 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 218.5309510548 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: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYPCYCLOHEXADIENEOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001726 0.000000 0.000000 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) = -233.418910836 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 0.000002413 0.000009983 -0.000000423 2 6 0.000002414 -0.000009983 0.000000425 3 6 -0.000038873 0.000004420 -0.000083117 4 6 0.000069401 0.000095145 0.000123250 5 6 0.000069399 -0.000095143 -0.000123250 6 6 -0.000038872 -0.000004421 0.000083116 7 1 0.000002521 -0.000003995 -0.000003400 8 1 0.000002521 0.000003996 0.000003399 9 1 -0.000010761 -0.000000842 -0.000000901 10 1 -0.000010064 0.000012398 0.000016643 11 1 -0.000014636 0.000014422 -0.000024679 12 1 -0.000010761 0.000000842 0.000000901 13 1 -0.000010065 -0.000012399 -0.000016643 14 1 -0.000014636 -0.000014423 0.000024679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123250 RMS 0.000043270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067215 RMS 0.000019859 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= -4.37D-05 DEPred=-5.34D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 8.4853D-01 5.6655D-01 Trust test= 8.19D-01 RLast= 1.89D-01 DXMaxT set to 5.67D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00274 0.00702 0.01189 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03935 0.04137 0.04465 Eigenvalues --- 0.05151 0.07845 0.08255 0.09838 0.10520 Eigenvalues --- 0.10915 0.11508 0.12463 0.12530 0.18171 Eigenvalues --- 0.18208 0.20584 0.26488 0.28166 0.28818 Eigenvalues --- 0.30430 0.30652 0.31685 0.32457 0.33659 Eigenvalues --- 0.35901 0.35922 0.36019 0.36058 0.56687 Eigenvalues --- 0.57787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.64957704D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88427 0.11841 -0.00268 Iteration 1 RMS(Cart)= 0.00292924 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77256 0.00000 0.00009 -0.00001 0.00007 2.77263 R2 2.53839 0.00000 0.00013 -0.00002 0.00011 2.53850 R3 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53839 0.00000 0.00013 -0.00002 0.00011 2.53850 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 -0.00002 -0.00010 0.00009 -0.00001 2.85779 R7 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 R8 2.91025 -0.00006 -0.00067 0.00002 -0.00064 2.90961 R9 2.07184 0.00000 0.00004 -0.00006 -0.00001 2.07183 R10 2.08548 0.00003 0.00016 -0.00008 0.00008 2.08556 R11 2.85779 -0.00002 -0.00010 0.00009 -0.00001 2.85779 R12 2.08548 0.00003 0.00016 -0.00008 0.00008 2.08556 R13 2.07184 0.00000 0.00004 -0.00006 -0.00001 2.07183 R14 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 A1 2.10716 -0.00001 -0.00026 0.00000 -0.00025 2.10691 A2 2.06898 0.00000 -0.00001 0.00006 0.00005 2.06902 A3 2.10687 0.00001 0.00026 -0.00006 0.00020 2.10707 A4 2.10716 -0.00001 -0.00026 0.00000 -0.00025 2.10691 A5 2.06898 0.00000 -0.00001 0.00006 0.00005 2.06902 A6 2.10687 0.00001 0.00026 -0.00006 0.00020 2.10707 A7 2.10232 0.00000 -0.00075 -0.00002 -0.00075 2.10157 A8 2.10821 0.00001 0.00034 -0.00008 0.00026 2.10846 A9 2.07059 -0.00001 0.00038 0.00011 0.00048 2.07106 A10 1.95437 -0.00001 -0.00108 -0.00006 -0.00110 1.95327 A11 1.93457 -0.00001 0.00049 -0.00020 0.00028 1.93485 A12 1.89198 0.00002 0.00039 0.00008 0.00046 1.89244 A13 1.91874 -0.00002 0.00007 0.00008 0.00013 1.91887 A14 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A15 1.84932 -0.00001 0.00019 -0.00003 0.00016 1.84949 A16 1.95437 -0.00001 -0.00108 -0.00006 -0.00110 1.95327 A17 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A18 1.91874 -0.00002 0.00007 0.00008 0.00013 1.91887 A19 1.89198 0.00002 0.00039 0.00008 0.00046 1.89244 A20 1.93457 -0.00001 0.00049 -0.00020 0.00028 1.93485 A21 1.84932 -0.00001 0.00019 -0.00003 0.00017 1.84949 A22 2.10232 0.00000 -0.00075 -0.00002 -0.00075 2.10157 A23 2.10821 0.00001 0.00034 -0.00008 0.00026 2.10846 A24 2.07059 -0.00001 0.00038 0.00011 0.00048 2.07106 D1 -0.23826 -0.00002 -0.00200 -0.00021 -0.00221 -0.24047 D2 2.92335 -0.00001 -0.00187 -0.00025 -0.00213 2.92122 D3 2.92335 -0.00001 -0.00187 -0.00025 -0.00213 2.92122 D4 -0.19822 0.00000 -0.00175 -0.00030 -0.00205 -0.20028 D5 -0.03366 0.00000 -0.00017 0.00009 -0.00008 -0.03374 D6 -3.10520 0.00001 0.00024 -0.00009 0.00014 -3.10505 D7 3.08748 -0.00001 -0.00030 0.00014 -0.00017 3.08731 D8 0.01594 0.00000 0.00011 -0.00005 0.00006 0.01600 D9 -0.03366 0.00000 -0.00017 0.00009 -0.00008 -0.03374 D10 -3.10520 0.00001 0.00024 -0.00009 0.00014 -3.10505 D11 3.08748 -0.00001 -0.00030 0.00014 -0.00017 3.08731 D12 0.01594 0.00000 0.00011 -0.00005 0.00006 0.01600 D13 0.52024 0.00005 0.00411 0.00012 0.00424 0.52448 D14 2.66990 0.00001 0.00378 0.00004 0.00382 2.67372 D15 -1.59055 0.00000 0.00451 -0.00006 0.00445 -1.58610 D16 -2.68992 0.00003 0.00371 0.00029 0.00401 -2.68591 D17 -0.54026 -0.00001 0.00338 0.00021 0.00359 -0.53667 D18 1.48248 -0.00001 0.00412 0.00011 0.00422 1.48670 D19 -0.72979 -0.00007 -0.00593 -0.00021 -0.00614 -0.73593 D20 1.36961 -0.00003 -0.00613 -0.00005 -0.00618 1.36343 D21 -2.88837 -0.00004 -0.00585 0.00003 -0.00582 -2.89419 D22 -2.88837 -0.00004 -0.00585 0.00003 -0.00582 -2.89419 D23 -0.78897 0.00000 -0.00605 0.00019 -0.00586 -0.79483 D24 1.23624 -0.00001 -0.00577 0.00027 -0.00550 1.23074 D25 1.36961 -0.00003 -0.00613 -0.00005 -0.00618 1.36343 D26 -2.81419 0.00001 -0.00632 0.00010 -0.00622 -2.82040 D27 -0.78897 0.00000 -0.00605 0.00019 -0.00586 -0.79483 D28 0.52024 0.00005 0.00411 0.00012 0.00424 0.52448 D29 -2.68992 0.00003 0.00371 0.00029 0.00401 -2.68591 D30 -1.59055 0.00000 0.00451 -0.00006 0.00445 -1.58610 D31 1.48248 -0.00001 0.00412 0.00011 0.00422 1.48670 D32 2.66990 0.00001 0.00378 0.00004 0.00382 2.67372 D33 -0.54026 -0.00001 0.00338 0.00021 0.00359 -0.53667 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009870 0.001800 NO RMS Displacement 0.002931 0.001200 NO Predicted change in Energy=-9.084596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252107 0.723976 0.118477 2 6 0 1.252106 -0.723977 -0.118478 3 6 0 0.105593 -1.423507 -0.092593 4 6 0 -1.203497 -0.736221 0.225053 5 6 0 -1.203496 0.736221 -0.225053 6 6 0 0.105594 1.423506 0.092592 7 1 0 2.202842 1.221531 0.296695 8 1 0 2.202841 -1.221533 -0.296697 9 1 0 0.107692 -2.502095 -0.234517 10 1 0 -2.045059 -1.267758 -0.234573 11 1 0 -1.369816 0.788983 -1.314805 12 1 0 0.107694 2.502095 0.234516 13 1 0 -2.045058 1.267759 0.234573 14 1 0 -1.369816 -0.788983 1.314805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467213 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858937 2.479546 1.512275 0.000000 5 C 2.479546 2.858937 2.528969 1.539701 0.000000 6 C 1.343318 2.443507 2.853029 2.528969 1.512275 7 H 1.087760 2.204829 3.397974 3.929513 3.480070 8 H 2.204829 1.087760 2.116815 3.480070 3.929513 9 H 3.441195 2.117747 1.087888 2.246939 3.493709 10 H 3.868197 3.343722 2.160953 1.096364 2.173534 11 H 2.988813 3.254954 2.926729 2.173723 1.103633 12 H 2.117747 3.441195 3.939207 3.493709 2.246939 13 H 3.343722 3.868197 3.460527 2.173534 1.096364 14 H 3.254954 2.988813 2.135467 1.103633 2.173723 6 7 8 9 10 6 C 0.000000 7 H 2.116815 0.000000 8 H 3.397974 2.514095 0.000000 9 H 3.939207 4.305489 2.456289 0.000000 10 H 3.460527 4.952118 4.248606 2.481517 0.000000 11 H 2.135467 3.943085 4.224050 3.765801 2.419306 12 H 1.087888 2.456289 4.305489 5.026123 4.366484 13 H 2.160953 4.248606 4.952118 4.366484 2.578555 14 H 2.926729 4.224050 3.943085 2.741931 1.756631 11 12 13 14 11 H 0.000000 12 H 2.741931 0.000000 13 H 1.756631 2.481517 0.000000 14 H 3.066729 3.765801 2.419306 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260248 -0.726189 0.104061 2 6 0 -1.260248 0.726189 -0.104061 3 6 0 -0.113735 1.425066 -0.064275 4 6 0 1.195355 0.731601 0.239644 5 6 0 1.195355 -0.731601 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272354 8 1 0 -2.210984 1.227189 -0.272354 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 2.036917 1.272171 -0.209324 11 1 0 1.361674 -0.762689 -1.330230 12 1 0 -0.115835 -2.506263 0.184729 13 1 0 2.036917 -1.272171 0.209324 14 1 0 1.361674 0.762689 1.330230 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546199 5.0409023 2.6737068 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 218.5566756612 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: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYPCYCLOHEXADIENEOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 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) = -233.418911864 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 -0.000000110 0.000001595 -0.000001292 2 6 -0.000000110 -0.000001595 0.000001292 3 6 -0.000001414 0.000000753 -0.000004943 4 6 0.000003259 0.000007746 0.000007412 5 6 0.000003259 -0.000007746 -0.000007412 6 6 -0.000001414 -0.000000753 0.000004943 7 1 0.000000135 0.000000181 -0.000001526 8 1 0.000000135 -0.000000181 0.000001526 9 1 -0.000000437 -0.000000264 0.000001923 10 1 -0.000001736 0.000000167 0.000002594 11 1 0.000000304 -0.000000809 -0.000002983 12 1 -0.000000437 0.000000264 -0.000001923 13 1 -0.000001736 -0.000000167 -0.000002594 14 1 0.000000304 0.000000809 0.000002983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007746 RMS 0.000002948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005237 RMS 0.000001362 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= -1.03D-06 DEPred=-9.08D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 9.5281D-01 6.9821D-02 Trust test= 1.13D+00 RLast= 2.33D-02 DXMaxT set to 5.67D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00253 0.00702 0.01192 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03935 0.04151 0.04464 Eigenvalues --- 0.05186 0.07832 0.08254 0.09841 0.10519 Eigenvalues --- 0.10905 0.11507 0.12463 0.12531 0.18172 Eigenvalues --- 0.18208 0.20580 0.26452 0.28165 0.28803 Eigenvalues --- 0.30430 0.30644 0.31685 0.32467 0.33665 Eigenvalues --- 0.35901 0.35921 0.36019 0.36058 0.56686 Eigenvalues --- 0.57785 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: 1.05492 -0.05350 0.00147 -0.00290 Iteration 1 RMS(Cart)= 0.00028716 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77263 0.00000 0.00001 0.00000 0.00001 2.77264 R2 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90961 -0.00001 -0.00006 -0.00001 -0.00006 2.90955 R9 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R10 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R11 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R12 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A2 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A3 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A4 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A5 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A6 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A7 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A8 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A9 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 A10 1.95327 0.00000 -0.00010 0.00000 -0.00011 1.95316 A11 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A12 1.89244 0.00000 0.00002 0.00000 0.00002 1.89247 A13 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A14 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A15 1.84949 0.00000 0.00002 0.00000 0.00002 1.84951 A16 1.95327 0.00000 -0.00010 0.00000 -0.00011 1.95316 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 1.89244 0.00000 0.00002 0.00000 0.00002 1.89247 A20 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A21 1.84949 0.00000 0.00002 0.00000 0.00002 1.84951 A22 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A23 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A24 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 D1 -0.24047 0.00000 -0.00020 0.00001 -0.00019 -0.24066 D2 2.92122 0.00000 -0.00019 0.00001 -0.00018 2.92104 D3 2.92122 0.00000 -0.00019 0.00001 -0.00018 2.92104 D4 -0.20028 0.00000 -0.00018 0.00000 -0.00018 -0.20045 D5 -0.03374 0.00000 -0.00001 -0.00001 -0.00002 -0.03376 D6 -3.10505 0.00000 0.00001 -0.00001 0.00001 -3.10504 D7 3.08731 0.00000 -0.00002 0.00000 -0.00003 3.08729 D8 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03374 0.00000 -0.00001 -0.00001 -0.00002 -0.03376 D10 -3.10505 0.00000 0.00001 -0.00001 0.00001 -3.10504 D11 3.08731 0.00000 -0.00002 0.00000 -0.00003 3.08729 D12 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52448 0.00000 0.00040 0.00000 0.00041 0.52488 D14 2.67372 0.00000 0.00039 0.00000 0.00039 2.67411 D15 -1.58610 0.00000 0.00045 0.00000 0.00046 -1.58564 D16 -2.68591 0.00000 0.00037 0.00000 0.00038 -2.68553 D17 -0.53667 0.00000 0.00036 0.00000 0.00036 -0.53630 D18 1.48670 0.00000 0.00043 0.00000 0.00043 1.48713 D19 -0.73593 0.00000 -0.00058 0.00000 -0.00058 -0.73651 D20 1.36343 0.00000 -0.00062 0.00000 -0.00062 1.36281 D21 -2.89419 0.00000 -0.00058 0.00000 -0.00058 -2.89476 D22 -2.89419 0.00000 -0.00058 0.00000 -0.00058 -2.89476 D23 -0.79483 0.00000 -0.00062 0.00000 -0.00062 -0.79545 D24 1.23074 0.00000 -0.00058 0.00000 -0.00057 1.23017 D25 1.36343 0.00000 -0.00062 0.00000 -0.00062 1.36281 D26 -2.82040 0.00000 -0.00066 0.00000 -0.00066 -2.82106 D27 -0.79483 0.00000 -0.00062 0.00000 -0.00062 -0.79545 D28 0.52448 0.00000 0.00040 0.00000 0.00041 0.52488 D29 -2.68591 0.00000 0.00037 0.00000 0.00038 -2.68553 D30 -1.58610 0.00000 0.00045 0.00000 0.00046 -1.58564 D31 1.48670 0.00000 0.00043 0.00000 0.00043 1.48713 D32 2.67372 0.00000 0.00039 0.00000 0.00039 2.67411 D33 -0.53667 0.00000 0.00036 0.00000 0.00036 -0.53630 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-7.130525D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7171 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5463 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5463 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7264 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4112 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8061 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6632 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9141 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.859 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.429 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9431 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5346 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9679 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9141 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5346 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9431 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.429 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.859 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9679 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4112 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8061 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6632 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7779 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3736 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3736 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4749 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9333 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9063 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8901 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9333 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9063 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8901 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0504 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.1929 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8768 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8913 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7488 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.1815 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1657 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.1186 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8248 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8248 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5405 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.516 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.1186 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.5971 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5405 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0504 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8913 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8768 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.1815 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.1929 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252107 0.723976 0.118477 2 6 0 1.252106 -0.723977 -0.118478 3 6 0 0.105593 -1.423507 -0.092593 4 6 0 -1.203497 -0.736221 0.225053 5 6 0 -1.203496 0.736221 -0.225053 6 6 0 0.105594 1.423506 0.092592 7 1 0 2.202842 1.221531 0.296695 8 1 0 2.202841 -1.221533 -0.296697 9 1 0 0.107692 -2.502095 -0.234517 10 1 0 -2.045059 -1.267758 -0.234573 11 1 0 -1.369816 0.788983 -1.314805 12 1 0 0.107694 2.502095 0.234516 13 1 0 -2.045058 1.267759 0.234573 14 1 0 -1.369816 -0.788983 1.314805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467213 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858937 2.479546 1.512275 0.000000 5 C 2.479546 2.858937 2.528969 1.539701 0.000000 6 C 1.343318 2.443507 2.853029 2.528969 1.512275 7 H 1.087760 2.204829 3.397974 3.929513 3.480070 8 H 2.204829 1.087760 2.116815 3.480070 3.929513 9 H 3.441195 2.117747 1.087888 2.246939 3.493709 10 H 3.868197 3.343722 2.160953 1.096364 2.173534 11 H 2.988813 3.254954 2.926729 2.173723 1.103633 12 H 2.117747 3.441195 3.939207 3.493709 2.246939 13 H 3.343722 3.868197 3.460527 2.173534 1.096364 14 H 3.254954 2.988813 2.135467 1.103633 2.173723 6 7 8 9 10 6 C 0.000000 7 H 2.116815 0.000000 8 H 3.397974 2.514095 0.000000 9 H 3.939207 4.305489 2.456289 0.000000 10 H 3.460527 4.952118 4.248606 2.481517 0.000000 11 H 2.135467 3.943085 4.224050 3.765801 2.419306 12 H 1.087888 2.456289 4.305489 5.026123 4.366484 13 H 2.160953 4.248606 4.952118 4.366484 2.578555 14 H 2.926729 4.224050 3.943085 2.741931 1.756631 11 12 13 14 11 H 0.000000 12 H 2.741931 0.000000 13 H 1.756631 2.481517 0.000000 14 H 3.066729 3.765801 2.419306 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260248 -0.726189 0.104061 2 6 0 -1.260248 0.726189 -0.104061 3 6 0 -0.113735 1.425066 -0.064275 4 6 0 1.195355 0.731601 0.239644 5 6 0 1.195355 -0.731601 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272354 8 1 0 -2.210984 1.227189 -0.272354 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 2.036917 1.272171 -0.209324 11 1 0 1.361674 -0.762689 -1.330230 12 1 0 -0.115835 -2.506263 0.184729 13 1 0 2.036917 -1.272171 0.209324 14 1 0 1.361674 0.762689 1.330230 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546199 5.0409023 2.6737068 ********************************************************************** 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 0.55215 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 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34548 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72750 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 -- 2.74442 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 4.826533 0.435945 -0.032209 -0.027376 -0.035413 0.665140 2 C 0.435945 4.826533 0.665140 -0.035413 -0.027376 -0.032209 3 C -0.032209 0.665140 4.934188 0.371959 -0.028043 -0.039829 4 C -0.027376 -0.035413 0.371959 5.031068 0.372898 -0.028043 5 C -0.035413 -0.027376 -0.028043 0.372898 5.031068 0.371959 6 C 0.665140 -0.032209 -0.039829 -0.028043 0.371959 4.934188 7 H 0.361584 -0.047884 0.005828 -0.000093 0.006482 -0.050023 8 H -0.047884 0.361584 -0.050023 0.006482 -0.000093 0.005828 9 H 0.005070 -0.035830 0.361435 -0.051534 0.003778 0.000277 10 H 0.000777 0.003138 -0.029607 0.364913 -0.032903 0.003796 11 H -0.007363 0.003804 0.001467 -0.036884 0.359889 -0.041258 12 H -0.035830 0.005070 0.000277 0.003778 -0.051534 0.361435 13 H 0.003138 0.000777 0.003796 -0.032903 0.364913 -0.029607 14 H 0.003804 -0.007363 -0.041258 0.359889 -0.036884 0.001467 7 8 9 10 11 12 1 C 0.361584 -0.047884 0.005070 0.000777 -0.007363 -0.035830 2 C -0.047884 0.361584 -0.035830 0.003138 0.003804 0.005070 3 C 0.005828 -0.050023 0.361435 -0.029607 0.001467 0.000277 4 C -0.000093 0.006482 -0.051534 0.364913 -0.036884 0.003778 5 C 0.006482 -0.000093 0.003778 -0.032903 0.359889 -0.051534 6 C -0.050023 0.005828 0.000277 0.003796 -0.041258 0.361435 7 H 0.614991 -0.005104 -0.000167 0.000009 -0.000178 -0.008027 8 H -0.005104 0.614991 -0.008027 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008027 0.600707 -0.004158 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004158 0.599598 -0.006989 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006989 0.606477 0.002540 12 H -0.008027 -0.000167 0.000013 -0.000140 0.002540 0.600707 13 H -0.000148 0.000009 -0.000140 -0.000074 -0.037751 -0.004158 14 H 0.000007 -0.000178 0.002540 -0.037751 0.006696 0.000035 13 14 1 C 0.003138 0.003804 2 C 0.000777 -0.007363 3 C 0.003796 -0.041258 4 C -0.032903 0.359889 5 C 0.364913 -0.036884 6 C -0.029607 0.001467 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002540 10 H -0.000074 -0.037751 11 H -0.037751 0.006696 12 H -0.004158 0.000035 13 H 0.599598 -0.006989 14 H -0.006989 0.606477 Mulliken charges: 1 1 C -0.115917 2 C -0.115917 3 C -0.123120 4 C -0.298740 5 C -0.298740 6 C -0.123120 7 H 0.122724 8 H 0.122724 9 H 0.126003 10 H 0.139539 11 H 0.149509 12 H 0.126003 13 H 0.139539 14 H 0.149509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006808 2 C 0.006808 3 C 0.002883 4 C -0.009691 5 C -0.009691 6 C 0.002883 Electronic spatial extent (au): = 508.2733 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= -305.9257 YYYY= -295.4756 ZZZZ= -60.8117 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1324 ZZZX= 0.0000 ZZZY= 1.8240 XXYY= -102.1106 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185566756612D+02 E-N=-9.769028088049D+02 KE= 2.310702777529D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C6H8|JA1915|03-Nov -2017|0||# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.2521065621,0.723 9759598,0.1184767032|C,1.2521060383,-0.7239768634,-0.1184777443|C,0.10 55927309,-1.4235065379,-0.092592882|C,-1.2034967993,-0.7362205657,0.22 50526049|C,-1.2034964192,0.736221261,-0.2250525623|C,0.1055936988,1.42 3506381,0.092592347|H,2.2028423888,1.2215312304,0.2966951542|H,2.20284 14623,-1.2215327534,-0.2966966145|H,0.10769247,-2.5020953069,-0.234516 6652|H,-2.0450590537,-1.2677581343,-0.234572972|H,-1.3698161117,0.7889 834654,-1.3148047506|H,0.1076942028,2.5020951486,0.2345161295|H,-2.045 0581245,1.2677593778,0.2345733856|H,-1.3698160457,-0.7889826624,1.3148 048665||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=9.906e -009|RMSF=2.948e-006|Dipole=-0.148641,0.,0.|Quadrupole=1.1523731,0.893 5616,-2.0459347,0.,-0.0000006,0.3564891|PG=C01 [X(C6H8)]||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 5 minutes 51.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:08:18 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYPCYCLOHEXADIENEOPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2521065621,0.7239759598,0.1184767032 C,0,1.2521060383,-0.7239768634,-0.1184777443 C,0,0.1055927309,-1.4235065379,-0.092592882 C,0,-1.2034967993,-0.7362205657,0.2250526049 C,0,-1.2034964192,0.736221261,-0.2250525623 C,0,0.1055936988,1.423506381,0.092592347 H,0,2.2028423888,1.2215312304,0.2966951542 H,0,2.2028414623,-1.2215327534,-0.2966966145 H,0,0.10769247,-2.5020953069,-0.2345166652 H,0,-2.0450590537,-1.2677581343,-0.234572972 H,0,-1.3698161117,0.7889834654,-1.3148047506 H,0,0.1076942028,2.5020951486,0.2345161295 H,0,-2.0450581245,1.2677593778,0.2345733856 H,0,-1.3698160457,-0.7889826624,1.3148048665 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7171 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5463 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7264 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7171 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5463 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7264 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4112 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8061 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6632 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9141 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.859 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.429 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.9431 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5346 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9679 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9141 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5346 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.9431 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.429 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.859 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9679 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4112 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8061 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6632 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7779 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.3736 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.3736 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -11.4749 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9333 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.9063 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.8901 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9333 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.9063 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.8901 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.0504 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 153.1929 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -90.8768 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8913 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -30.7488 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 85.1815 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.1657 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 78.1186 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -165.8248 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -165.8248 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -45.5405 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 70.516 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 78.1186 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -161.5971 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -45.5405 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0504 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.8913 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -90.8768 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 85.1815 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 153.1929 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -30.7488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252107 0.723976 0.118477 2 6 0 1.252106 -0.723977 -0.118478 3 6 0 0.105593 -1.423507 -0.092593 4 6 0 -1.203497 -0.736221 0.225053 5 6 0 -1.203496 0.736221 -0.225053 6 6 0 0.105594 1.423506 0.092592 7 1 0 2.202842 1.221531 0.296695 8 1 0 2.202841 -1.221533 -0.296697 9 1 0 0.107692 -2.502095 -0.234517 10 1 0 -2.045059 -1.267758 -0.234573 11 1 0 -1.369816 0.788983 -1.314805 12 1 0 0.107694 2.502095 0.234516 13 1 0 -2.045058 1.267759 0.234573 14 1 0 -1.369816 -0.788983 1.314805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467213 0.000000 3 C 2.443507 1.343318 0.000000 4 C 2.858937 2.479546 1.512275 0.000000 5 C 2.479546 2.858937 2.528969 1.539701 0.000000 6 C 1.343318 2.443507 2.853029 2.528969 1.512275 7 H 1.087760 2.204829 3.397974 3.929513 3.480070 8 H 2.204829 1.087760 2.116815 3.480070 3.929513 9 H 3.441195 2.117747 1.087888 2.246939 3.493709 10 H 3.868197 3.343722 2.160953 1.096364 2.173534 11 H 2.988813 3.254954 2.926729 2.173723 1.103633 12 H 2.117747 3.441195 3.939207 3.493709 2.246939 13 H 3.343722 3.868197 3.460527 2.173534 1.096364 14 H 3.254954 2.988813 2.135467 1.103633 2.173723 6 7 8 9 10 6 C 0.000000 7 H 2.116815 0.000000 8 H 3.397974 2.514095 0.000000 9 H 3.939207 4.305489 2.456289 0.000000 10 H 3.460527 4.952118 4.248606 2.481517 0.000000 11 H 2.135467 3.943085 4.224050 3.765801 2.419306 12 H 1.087888 2.456289 4.305489 5.026123 4.366484 13 H 2.160953 4.248606 4.952118 4.366484 2.578555 14 H 2.926729 4.224050 3.943085 2.741931 1.756631 11 12 13 14 11 H 0.000000 12 H 2.741931 0.000000 13 H 1.756631 2.481517 0.000000 14 H 3.066729 3.765801 2.419306 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260248 -0.726189 0.104061 2 6 0 -1.260248 0.726189 -0.104061 3 6 0 -0.113735 1.425066 -0.064275 4 6 0 1.195355 0.731601 0.239644 5 6 0 1.195355 -0.731601 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272354 8 1 0 -2.210984 1.227189 -0.272354 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 2.036917 1.272171 -0.209324 11 1 0 1.361674 -0.762689 -1.330230 12 1 0 -0.115835 -2.506263 0.184729 13 1 0 2.036917 -1.272171 0.209324 14 1 0 1.361674 0.762689 1.330230 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546199 5.0409023 2.6737068 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 218.5566756612 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: "\\icnas3.cc.ic.ac.uk\ja1915\B3LYPCYCLOHEXADIENEOPT.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) = -233.418911864 A.U. after 1 cycles NFock= 1 Conv=0.53D-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= 4.15D-14 3.47D-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 0.55215 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63739 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 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34548 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72750 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 -- 2.74442 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 4.826533 0.435945 -0.032209 -0.027376 -0.035413 0.665140 2 C 0.435945 4.826533 0.665140 -0.035413 -0.027376 -0.032209 3 C -0.032209 0.665140 4.934188 0.371959 -0.028043 -0.039829 4 C -0.027376 -0.035413 0.371959 5.031069 0.372898 -0.028043 5 C -0.035413 -0.027376 -0.028043 0.372898 5.031069 0.371959 6 C 0.665140 -0.032209 -0.039829 -0.028043 0.371959 4.934188 7 H 0.361584 -0.047884 0.005828 -0.000093 0.006482 -0.050023 8 H -0.047884 0.361584 -0.050023 0.006482 -0.000093 0.005828 9 H 0.005070 -0.035830 0.361435 -0.051534 0.003778 0.000277 10 H 0.000777 0.003138 -0.029607 0.364913 -0.032903 0.003796 11 H -0.007363 0.003804 0.001467 -0.036884 0.359888 -0.041258 12 H -0.035830 0.005070 0.000277 0.003778 -0.051534 0.361435 13 H 0.003138 0.000777 0.003796 -0.032903 0.364913 -0.029607 14 H 0.003804 -0.007363 -0.041258 0.359888 -0.036884 0.001467 7 8 9 10 11 12 1 C 0.361584 -0.047884 0.005070 0.000777 -0.007363 -0.035830 2 C -0.047884 0.361584 -0.035830 0.003138 0.003804 0.005070 3 C 0.005828 -0.050023 0.361435 -0.029607 0.001467 0.000277 4 C -0.000093 0.006482 -0.051534 0.364913 -0.036884 0.003778 5 C 0.006482 -0.000093 0.003778 -0.032903 0.359888 -0.051534 6 C -0.050023 0.005828 0.000277 0.003796 -0.041258 0.361435 7 H 0.614992 -0.005104 -0.000167 0.000009 -0.000178 -0.008027 8 H -0.005104 0.614992 -0.008027 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008027 0.600707 -0.004158 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004158 0.599598 -0.006989 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006989 0.606477 0.002540 12 H -0.008027 -0.000167 0.000013 -0.000140 0.002540 0.600707 13 H -0.000148 0.000009 -0.000140 -0.000074 -0.037751 -0.004158 14 H 0.000007 -0.000178 0.002540 -0.037751 0.006696 0.000035 13 14 1 C 0.003138 0.003804 2 C 0.000777 -0.007363 3 C 0.003796 -0.041258 4 C -0.032903 0.359888 5 C 0.364913 -0.036884 6 C -0.029607 0.001467 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002540 10 H -0.000074 -0.037751 11 H -0.037751 0.006696 12 H -0.004158 0.000035 13 H 0.599598 -0.006989 14 H -0.006989 0.606477 Mulliken charges: 1 1 C -0.115916 2 C -0.115916 3 C -0.123119 4 C -0.298740 5 C -0.298740 6 C -0.123119 7 H 0.122724 8 H 0.122724 9 H 0.126003 10 H 0.139540 11 H 0.149509 12 H 0.126003 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 0.006808 2 C 0.006808 3 C 0.002884 4 C -0.009691 5 C -0.009691 6 C 0.002884 APT charges: 1 1 C 0.000945 2 C 0.000945 3 C -0.029385 4 C 0.103903 5 C 0.103903 6 C -0.029385 7 H 0.001351 8 H 0.001351 9 H -0.002490 10 H -0.031002 11 H -0.043322 12 H -0.002490 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 0.002296 2 C 0.002296 3 C -0.031876 4 C 0.029579 5 C 0.029579 6 C -0.031876 Electronic spatial extent (au): = 508.2733 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= -2.7693 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= -305.9257 YYYY= -295.4756 ZZZZ= -60.8117 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1324 ZZZX= 0.0000 ZZZY= 1.8240 XXYY= -102.1106 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185566756612D+02 E-N=-9.769028037601D+02 KE= 2.310702762909D+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 --- -12.5843 -7.8922 -5.0202 0.0005 0.0006 0.0007 Low frequencies --- 188.8678 300.9332 480.9862 Diagonal vibrational polarizability: 0.9963872 1.1419992 3.9886301 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 -- 188.8678 300.9327 480.9861 Red. masses -- 1.7769 2.2137 2.7317 Frc consts -- 0.0373 0.1181 0.3723 IR Inten -- 0.5325 0.7607 5.2775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 2 6 -0.02 0.01 0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 3 6 -0.02 0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 4 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 5 6 0.04 -0.05 0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 6 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 7 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 8 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 9 1 -0.06 0.03 0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 10 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 11 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 12 1 -0.06 -0.03 -0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 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 -- 519.2825 572.6044 674.6979 Red. masses -- 2.1597 5.4081 1.2803 Frc consts -- 0.3431 1.0447 0.3434 IR Inten -- 0.2279 0.1701 51.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 0.21 -0.03 0.03 0.05 0.04 0.02 2 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 0.01 -0.04 0.01 0.06 4 6 0.01 0.02 0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 5 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 7 1 0.04 0.08 0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 8 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 9 1 -0.01 -0.01 -0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 10 1 -0.13 0.05 -0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 11 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 12 1 -0.01 0.01 0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 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 -- 765.3083 781.6924 858.7002 Red. masses -- 1.6605 1.4977 3.3443 Frc consts -- 0.5730 0.5392 1.4529 IR Inten -- 8.0506 0.7900 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 2 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 3 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 4 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 5 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 6 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 7 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 8 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 9 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 10 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 11 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 12 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -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 -- 938.1550 971.1860 972.5980 Red. masses -- 2.2689 2.7575 1.3135 Frc consts -- 1.1766 1.5324 0.7321 IR Inten -- 5.3787 0.6533 2.1765 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 0.02 0.01 -0.08 2 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 -0.02 0.01 -0.08 3 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 0.07 4 6 0.15 -0.05 0.03 -0.03 0.09 0.04 0.03 0.02 0.00 5 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 -0.03 0.02 0.00 6 6 0.08 0.14 -0.03 -0.05 0.09 0.00 0.01 -0.03 0.07 7 1 0.18 -0.24 0.08 0.04 0.38 -0.05 0.07 0.12 0.51 8 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 -0.07 0.12 0.51 9 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 0.06 -0.09 -0.43 10 1 0.33 -0.34 0.04 -0.11 0.19 0.02 0.01 0.08 0.05 11 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 -0.02 -0.08 0.01 12 1 0.23 0.15 -0.05 -0.42 0.11 0.11 -0.06 -0.09 -0.43 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 -- 989.2987 1012.5580 1053.4009 Red. masses -- 1.2515 3.2660 1.9997 Frc consts -- 0.7217 1.9729 1.3074 IR Inten -- 0.0431 2.6506 1.0961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 0.17 0.09 0.02 -0.01 -0.02 0.00 2 6 -0.01 0.02 0.08 -0.17 0.09 0.02 -0.01 0.02 0.00 3 6 0.01 -0.01 -0.05 0.01 -0.17 -0.01 0.01 0.01 -0.10 4 6 0.00 0.02 -0.01 0.17 0.09 -0.03 -0.02 0.01 0.18 5 6 0.00 -0.02 0.01 -0.17 0.09 -0.03 -0.02 -0.01 -0.18 6 6 0.01 0.01 0.05 -0.01 -0.17 -0.01 0.01 -0.01 0.10 7 1 0.07 0.05 0.56 0.14 0.04 -0.30 -0.04 -0.01 -0.14 8 1 0.07 -0.05 -0.56 -0.14 0.04 -0.30 -0.04 0.01 0.14 9 1 -0.04 0.04 0.39 0.00 -0.14 0.21 0.02 0.04 0.14 10 1 0.01 0.03 0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 11 1 -0.06 -0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 12 1 -0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 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 -- 1078.0675 1182.6043 1201.2276 Red. masses -- 1.7039 1.0321 1.1379 Frc consts -- 1.1668 0.8505 0.9674 IR Inten -- 2.0327 0.0084 4.0266 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 5 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 6 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 8 1 0.16 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 9 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 10 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 11 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 12 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 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 -- 1213.4995 1280.9395 1369.8435 Red. masses -- 1.1002 1.2137 1.2873 Frc consts -- 0.9546 1.1733 1.4232 IR Inten -- 0.9368 5.0254 0.5174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 2 6 0.02 0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 3 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 -0.05 -0.01 -0.01 4 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 6 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 7 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 -0.03 8 1 0.21 0.37 -0.05 0.13 0.19 0.00 0.16 0.30 -0.03 9 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 0.04 10 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 11 1 0.06 0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 12 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 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 -- 1379.3865 1418.5123 1456.0617 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 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 2 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 3 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 4 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 5 6 -0.05 -0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 6 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 7 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 8 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 9 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 10 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 11 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 12 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 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 -- 1499.0468 1510.5983 1659.5594 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4305 1.4879 11.4644 IR Inten -- 1.7413 2.1632 1.6183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 2 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 4 6 0.04 0.03 0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 5 6 -0.04 0.03 0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 7 1 0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 8 1 -0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 9 1 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 10 1 -0.16 -0.10 -0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 11 1 0.42 -0.24 0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 12 1 -0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 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 -- 1724.3719 2980.0083 2991.1495 Red. masses -- 5.3624 1.0749 1.0699 Frc consts -- 9.3945 5.6240 5.6400 IR Inten -- 0.5256 14.8839 63.0374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 0.00 0.01 0.00 0.05 0.02 0.01 0.05 5 6 -0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 0.01 0.05 6 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.12 -0.03 0.11 -0.04 -0.03 0.04 -0.13 -0.08 0.09 11 1 -0.07 0.01 -0.01 -0.10 0.02 0.69 0.09 -0.01 -0.68 12 1 -0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 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 -- 3075.6896 3075.9934 3166.1149 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0877 6.0542 6.4003 IR Inten -- 25.3851 41.9627 0.2041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 5 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 10 1 0.52 0.33 -0.29 0.54 0.35 -0.29 -0.02 -0.01 0.01 11 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 12 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 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 -- 3173.1957 3187.6825 3197.0555 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6160 IR Inten -- 7.3238 58.2700 23.5470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 2 6 -0.03 0.02 -0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 7 1 0.35 0.19 -0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 8 1 0.35 -0.19 0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 9 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 10 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04785 358.01948 674.99592 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 2.67371 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: 271.74 432.97 692.03 747.13 823.85 (Kelvin) 970.74 1101.11 1124.68 1235.48 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 2387.73 2480.98 4287.56 4303.59 4425.23 4425.66 4555.33 4565.52 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 0.328476D-43 -43.483496 -100.124449 Total V=0 0.996025D+13 12.998270 29.929623 Vib (Bot) 0.110941D-55 -55.954909 -128.840939 Vib (Bot) 1 0.106012D+01 0.025355 0.058382 Vib (Bot) 2 0.631626D+00 -0.199540 -0.459458 Vib (Bot) 3 0.347422D+00 -0.459143 -1.057215 Vib (Bot) 4 0.311045D+00 -0.507177 -1.167819 Vib (Bot) 5 0.268090D+00 -0.571720 -1.316434 Vib (V=0) 0.336401D+01 0.526857 1.213133 Vib (V=0) 1 0.167212D+01 0.223266 0.514090 Vib (V=0) 2 0.130557D+01 0.115802 0.266644 Vib (V=0) 3 0.110885D+01 0.044874 0.103326 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 5.021814 11.563153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000246 0.000001569 -0.000001318 2 6 -0.000000246 -0.000001569 0.000001318 3 6 -0.000001278 0.000000822 -0.000004950 4 6 0.000003312 0.000007677 0.000007420 5 6 0.000003312 -0.000007677 -0.000007420 6 6 -0.000001278 -0.000000822 0.000004950 7 1 0.000000140 0.000000185 -0.000001521 8 1 0.000000140 -0.000000185 0.000001521 9 1 -0.000000453 -0.000000261 0.000001921 10 1 -0.000001759 0.000000166 0.000002587 11 1 0.000000285 -0.000000821 -0.000002989 12 1 -0.000000453 0.000000261 -0.000001921 13 1 -0.000001759 -0.000000166 -0.000002587 14 1 0.000000285 0.000000821 0.000002989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007677 RMS 0.000002943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005206 RMS 0.000001362 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 0.18102 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= 56.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027498 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 2.77263 0.00000 0.00000 0.00001 0.00001 2.77264 R2 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90961 -0.00001 0.00000 -0.00006 -0.00006 2.90955 R9 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R10 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R11 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R12 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R13 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A2 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A5 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A8 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A9 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A10 1.95327 0.00000 0.00000 -0.00010 -0.00010 1.95317 A11 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A12 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A13 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A14 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A15 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A16 1.95327 0.00000 0.00000 -0.00010 -0.00010 1.95317 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 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A20 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A21 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A22 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A23 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A24 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 D1 -0.24047 0.00000 0.00000 -0.00018 -0.00018 -0.24065 D2 2.92122 0.00000 0.00000 -0.00018 -0.00018 2.92104 D3 2.92122 0.00000 0.00000 -0.00018 -0.00018 2.92104 D4 -0.20028 0.00000 0.00000 -0.00017 -0.00017 -0.20045 D5 -0.03374 0.00000 0.00000 -0.00002 -0.00002 -0.03376 D6 -3.10505 0.00000 0.00000 0.00001 0.00001 -3.10504 D7 3.08731 0.00000 0.00000 -0.00003 -0.00003 3.08729 D8 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03374 0.00000 0.00000 -0.00002 -0.00002 -0.03376 D10 -3.10505 0.00000 0.00000 0.00001 0.00001 -3.10504 D11 3.08731 0.00000 0.00000 -0.00003 -0.00003 3.08729 D12 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52448 0.00000 0.00000 0.00039 0.00039 0.52487 D14 2.67372 0.00000 0.00000 0.00038 0.00038 2.67410 D15 -1.58610 0.00000 0.00000 0.00044 0.00044 -1.58566 D16 -2.68591 0.00000 0.00000 0.00036 0.00036 -2.68555 D17 -0.53667 0.00000 0.00000 0.00035 0.00035 -0.53632 D18 1.48670 0.00000 0.00000 0.00041 0.00041 1.48711 D19 -0.73593 0.00000 0.00000 -0.00055 -0.00055 -0.73648 D20 1.36343 0.00000 0.00000 -0.00059 -0.00059 1.36283 D21 -2.89419 0.00000 0.00000 -0.00055 -0.00055 -2.89474 D22 -2.89419 0.00000 0.00000 -0.00055 -0.00055 -2.89474 D23 -0.79483 0.00000 0.00000 -0.00059 -0.00059 -0.79542 D24 1.23074 0.00000 0.00000 -0.00055 -0.00055 1.23019 D25 1.36343 0.00000 0.00000 -0.00059 -0.00059 1.36283 D26 -2.82040 0.00000 0.00000 -0.00063 -0.00063 -2.82103 D27 -0.79483 0.00000 0.00000 -0.00059 -0.00059 -0.79542 D28 0.52448 0.00000 0.00000 0.00039 0.00039 0.52487 D29 -2.68591 0.00000 0.00000 0.00036 0.00036 -2.68555 D30 -1.58610 0.00000 0.00000 0.00044 0.00044 -1.58566 D31 1.48670 0.00000 0.00000 0.00041 0.00041 1.48711 D32 2.67372 0.00000 0.00000 0.00038 0.00038 2.67410 D33 -0.53667 0.00000 0.00000 0.00035 0.00035 -0.53632 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-7.032267D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7171 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5463 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7264 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5463 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7264 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4112 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8061 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6632 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9141 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.859 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.429 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9431 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5346 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9679 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9141 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5346 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9431 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.429 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.859 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9679 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4112 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8061 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6632 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7779 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3736 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3736 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4749 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9333 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9063 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8901 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9333 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9063 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8901 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0504 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.1929 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8768 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8913 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7488 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.1815 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1657 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.1186 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8248 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8248 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5405 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.516 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.1186 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.5971 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5405 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0504 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8913 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8768 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.1815 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.1929 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C6H8|JA1915|03-Nov -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2521065621,0.7239759598,0.118476 7032|C,1.2521060383,-0.7239768634,-0.1184777443|C,0.1055927309,-1.4235 065379,-0.092592882|C,-1.2034967993,-0.7362205657,0.2250526049|C,-1.20 34964192,0.736221261,-0.2250525623|C,0.1055936988,1.423506381,0.092592 347|H,2.2028423888,1.2215312304,0.2966951542|H,2.2028414623,-1.2215327 534,-0.2966966145|H,0.10769247,-2.5020953069,-0.2345166652|H,-2.045059 0537,-1.2677581343,-0.234572972|H,-1.3698161117,0.7889834654,-1.314804 7506|H,0.1076942028,2.5020951486,0.2345161295|H,-2.0450581245,1.267759 3778,0.2345733856|H,-1.3698160457,-0.7889826624,1.3148048665||Version= 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:10:31 2017.