Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5104. 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 05-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyc lohexadiene-b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27073 -0.72865 -0.08044 C 1.27168 0.72711 0.08039 C 0.12182 1.41894 0.04886 C -1.2017 0.74822 -0.18486 C -1.2025 -0.74689 0.18484 C 0.12007 -1.419 -0.04873 H 2.23477 -1.20953 -0.22666 H 2.23631 1.20677 0.22653 H 0.08905 2.49958 0.15988 H -1.46086 0.86619 -1.25989 H -2.00237 -1.26474 -0.37888 H 0.08598 -2.49965 -0.15952 H -1.46251 -0.86447 1.25948 H -2.00091 1.26741 0.37868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4646 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3422 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) 1.5021 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5401 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1072 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5018 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1119 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6087 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9897 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4013 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6073 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9922 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4003 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.8916 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.4049 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6784 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3648 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.962 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.3311 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5666 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.4301 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9057 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3689 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.4031 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5595 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.3481 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.9944 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.8852 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9008 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4028 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6713 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.661 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.185 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.1897 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -10.9642 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5613 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6622 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.5963 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.4953 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5759 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.6767 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.5865 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.4857 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4512 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -98.1203 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) 146.5797 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -158.3279 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) 80.1006 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) -35.1994 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6879 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) -156.3157 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) 88.0197 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) 87.9805 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -35.6473 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) -151.3119 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -156.311 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) 80.0612 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -35.6035 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4395 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.3394 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) 146.5486 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) -35.2304 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) -98.1485 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) 80.0726 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 1.270730 -0.728650 -0.080444 2 6 0 1.271677 0.727110 0.080394 3 6 0 0.121818 1.418939 0.048863 4 6 0 -1.201699 0.748220 -0.184863 5 6 0 -1.202503 -0.746887 0.184842 6 6 0 0.120069 -1.418995 -0.048728 7 1 0 2.234769 -1.209528 -0.226662 8 1 0 2.236309 1.206774 0.226529 9 1 0 0.089048 2.499583 0.159884 10 1 0 -1.460862 0.866194 -1.259894 11 1 0 -2.002374 -1.264735 -0.378884 12 1 0 0.085981 -2.499651 -0.159522 13 1 0 -1.462512 -0.864468 1.259482 14 1 0 -2.000913 1.267411 0.378681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464618 0.000000 3 C 2.439028 1.342310 0.000000 4 C 2.881832 2.487649 1.502062 0.000000 5 C 2.487487 2.881865 2.542266 1.540139 0.000000 6 C 1.342238 2.438983 2.839612 2.542130 1.501826 7 H 1.087196 2.184582 3.383684 3.955229 3.492594 8 H 2.184592 1.087174 2.132522 3.492766 3.955244 9 H 3.446102 2.132274 1.086826 2.202760 3.494037 10 H 3.375829 3.046717 2.126793 1.112104 2.180835 11 H 3.330115 3.859766 3.449241 2.175020 1.107135 12 H 2.132212 3.446073 3.924291 3.493913 2.202489 13 H 3.047041 3.376264 3.031443 2.180578 1.111882 14 H 3.859884 3.330277 2.153538 1.107197 2.175415 6 7 8 9 10 6 C 0.000000 7 H 2.132485 0.000000 8 H 3.383622 2.458434 0.000000 9 H 3.924250 4.302446 2.507295 0.000000 10 H 3.031230 4.362783 3.999315 2.661945 0.000000 11 H 2.153500 4.240236 4.943816 4.339863 2.368601 12 H 1.086855 2.507233 4.302387 5.009428 3.864253 13 H 2.126847 3.999697 4.363291 3.864362 3.056542 14 H 3.449351 4.943953 4.240386 2.435992 1.771315 11 12 13 14 11 H 0.000000 12 H 2.436055 0.000000 13 H 1.770849 2.661809 0.000000 14 H 2.643042 4.339994 2.368669 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 -1.270732 -0.728646 0.080444 2 6 0 -1.271675 0.727114 -0.080394 3 6 0 -0.121814 1.418939 -0.048863 4 6 0 1.201701 0.748216 0.184863 5 6 0 1.202501 -0.746891 -0.184842 6 6 0 -0.120073 -1.418995 0.048728 7 1 0 -2.234773 -1.209521 0.226662 8 1 0 -2.236305 1.206781 -0.226529 9 1 0 -0.089040 2.499583 -0.159884 10 1 0 1.460865 0.866189 1.259894 11 1 0 2.002370 -1.264741 0.378884 12 1 0 -0.085989 -2.499651 0.159522 13 1 0 1.462509 -0.864473 -1.259482 14 1 0 2.000917 1.267405 -0.378681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0841890 5.0088417 2.6466591 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 218.3842259040 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) = -233.417427937 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0101 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= 2.58D-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= 2.30D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.22D-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 -- -10.18627 -10.18607 -10.18067 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83036 -0.73578 -0.73535 -0.61219 Alpha occ. eigenvalues -- -0.58449 -0.50005 -0.47836 -0.44086 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38393 -0.36355 -0.32904 -0.31187 Alpha occ. eigenvalues -- -0.30072 -0.20326 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13413 0.13703 Alpha virt. eigenvalues -- 0.14999 0.16854 0.17490 0.19444 0.21604 Alpha virt. eigenvalues -- 0.23708 0.26271 0.26641 0.34702 0.42521 Alpha virt. eigenvalues -- 0.48705 0.50161 0.52892 0.54726 0.58426 Alpha virt. eigenvalues -- 0.58813 0.60855 0.61081 0.63701 0.64835 Alpha virt. eigenvalues -- 0.65603 0.66087 0.71702 0.73290 0.76724 Alpha virt. eigenvalues -- 0.83294 0.85249 0.85692 0.86745 0.87674 Alpha virt. eigenvalues -- 0.90708 0.91019 0.93849 0.94490 0.96803 Alpha virt. eigenvalues -- 1.04700 1.06101 1.07628 1.16823 1.23558 Alpha virt. eigenvalues -- 1.34781 1.36563 1.41151 1.49495 1.51545 Alpha virt. eigenvalues -- 1.58335 1.62054 1.72422 1.75262 1.85152 Alpha virt. eigenvalues -- 1.87238 1.87554 1.93273 1.96211 2.00919 Alpha virt. eigenvalues -- 2.04285 2.06397 2.16621 2.19679 2.21810 Alpha virt. eigenvalues -- 2.23973 2.33843 2.36181 2.39505 2.51287 Alpha virt. eigenvalues -- 2.54017 2.56759 2.61865 2.67882 2.69149 Alpha virt. eigenvalues -- 2.74929 2.96033 3.20049 4.09499 4.16567 Alpha virt. eigenvalues -- 4.17139 4.36377 4.39080 4.62029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825904 0.429209 -0.031668 -0.028920 -0.030653 0.670255 2 C 0.429209 4.825973 0.670211 -0.030651 -0.028926 -0.031663 3 C -0.031668 0.670211 4.922989 0.372511 -0.028686 -0.037696 4 C -0.028920 -0.030651 0.372511 5.040096 0.362633 -0.028688 5 C -0.030653 -0.028926 -0.028686 0.362633 5.040040 0.372545 6 C 0.670255 -0.031663 -0.037696 -0.028688 0.372545 4.922807 7 H 0.361996 -0.049168 0.006189 -0.000089 0.006350 -0.049850 8 H -0.049165 0.361996 -0.049853 0.006348 -0.000089 0.006190 9 H 0.005226 -0.035667 0.361648 -0.055405 0.004288 0.000228 10 H 0.003193 -0.006259 -0.041590 0.360156 -0.035444 0.001172 11 H 0.002300 0.000789 0.003507 -0.032568 0.365549 -0.030307 12 H -0.035666 0.005227 0.000228 0.004289 -0.055426 0.361656 13 H -0.006251 0.003190 0.001170 -0.035445 0.360156 -0.041554 14 H 0.000788 0.002303 -0.030318 0.365529 -0.032541 0.003505 7 8 9 10 11 12 1 C 0.361996 -0.049165 0.005226 0.003193 0.002300 -0.035666 2 C -0.049168 0.361996 -0.035667 -0.006259 0.000789 0.005227 3 C 0.006189 -0.049853 0.361648 -0.041590 0.003507 0.000228 4 C -0.000089 0.006348 -0.055405 0.360156 -0.032568 0.004289 5 C 0.006350 -0.000089 0.004288 -0.035444 0.365549 -0.055426 6 C -0.049850 0.006190 0.000228 0.001172 -0.030307 0.361656 7 H 0.615764 -0.005760 -0.000167 0.000013 -0.000145 -0.007566 8 H -0.005760 0.615764 -0.007564 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007564 0.604601 0.002235 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002235 0.609752 -0.009116 -0.000052 11 H -0.000145 0.000009 -0.000150 -0.009116 0.601004 -0.004143 12 H -0.007566 -0.000167 0.000012 -0.000052 -0.004143 0.604626 13 H -0.000180 0.000013 -0.000052 0.006409 -0.037902 0.002233 14 H 0.000009 -0.000145 -0.004141 -0.037861 0.001295 -0.000150 13 14 1 C -0.006251 0.000788 2 C 0.003190 0.002303 3 C 0.001170 -0.030318 4 C -0.035445 0.365529 5 C 0.360156 -0.032541 6 C -0.041554 0.003505 7 H -0.000180 0.000009 8 H 0.000013 -0.000145 9 H -0.000052 -0.004141 10 H 0.006409 -0.037861 11 H -0.037902 0.001295 12 H 0.002233 -0.000150 13 H 0.609702 -0.009107 14 H -0.009107 0.600979 Mulliken charges: 1 1 C -0.116550 2 C -0.116564 3 C -0.118641 4 C -0.299795 5 C -0.299794 6 C -0.118599 7 H 0.122605 8 H 0.122603 9 H 0.124908 10 H 0.147573 11 H 0.139881 12 H 0.124900 13 H 0.147619 14 H 0.139855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006055 2 C 0.006039 3 C 0.006267 4 C -0.012367 5 C -0.012294 6 C 0.006300 APT charges: 1 1 C -0.520001 2 C -0.520009 3 C -0.523186 4 C -0.867603 5 C -0.867709 6 C -0.523301 7 H 0.521222 8 H 0.521225 9 H 0.515332 10 H 0.398961 11 H 0.475296 12 H 0.515296 13 H 0.399156 14 H 0.475321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001221 2 C 0.001217 3 C -0.007854 4 C 0.006678 5 C 0.006743 6 C -0.008005 Electronic spatial extent (au): = 510.8506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= 0.0002 Z= -0.0001 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1719 YY= -34.7568 ZZ= -38.5359 XY= 0.0003 XZ= -0.0006 YZ= -0.4022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6496 YY= 1.0647 ZZ= -2.7144 XY= 0.0003 XZ= -0.0006 YZ= -0.4022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6480 YYY= 0.0020 ZZZ= 0.0003 XYY= 0.6964 XXY= -0.0048 XXZ= -0.0022 XZZ= 2.9706 YZZ= 0.0015 YYZ= -0.0012 XYZ= 0.4095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9368 YYYY= -298.5681 ZZZZ= -58.1603 XXXY= 0.0012 XXXZ= -0.0010 YYYX= -0.0048 YYYZ= -3.7755 ZZZX= -0.0022 ZZZY= 1.5715 XXYY= -104.0237 XXZZ= -65.0902 YYZZ= -66.5976 XXYZ= -2.9593 YYXZ= -0.0029 ZZXY= 0.0014 N-N= 2.183842259040D+02 E-N=-9.765539013215D+02 KE= 2.310722998681D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.372 0.002 104.576 -0.003 -1.650 50.835 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 -0.001035420 0.000041304 -0.001564059 2 6 -0.001119714 0.000008029 0.001560170 3 6 0.001412195 0.004485662 0.003875480 4 6 -0.008223246 0.000344445 -0.004742435 5 6 -0.008378148 -0.000177725 0.004646242 6 6 0.001416491 -0.004623315 -0.003877900 7 1 -0.001298891 -0.003302223 0.000444959 8 1 -0.001280469 0.003306674 -0.000439385 9 1 0.004399627 0.001370057 -0.000335009 10 1 0.000438021 -0.000076905 0.005075683 11 1 0.004400501 0.002224529 0.004509321 12 1 0.004406277 -0.001360067 0.000330312 13 1 0.000460857 0.000048989 -0.004937387 14 1 0.004401919 -0.002289456 -0.004545995 ------------------------------------------------------------------- Cartesian Forces: Max 0.008378148 RMS 0.003357888 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006564842 RMS 0.002395052 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 --- 0.02549 0.02627 0.03937 0.04030 0.04466 Eigenvalues --- 0.04980 0.07858 0.08259 0.09807 0.10529 Eigenvalues --- 0.11066 0.11516 0.12467 0.12605 0.18210 Eigenvalues --- 0.18301 0.20641 0.26547 0.28173 0.29032 Eigenvalues --- 0.30438 0.30720 0.31701 0.32259 0.33837 Eigenvalues --- 0.35905 0.35949 0.36037 0.36064 0.56712 Eigenvalues --- 0.57779 RFO step: Lambda=-2.46816484D-03 EMin= 1.10001052D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04299931 RMS(Int)= 0.00114023 Iteration 2 RMS(Cart)= 0.00126643 RMS(Int)= 0.00041882 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00041882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76773 0.00402 0.00000 0.00442 0.00466 2.77239 R2 2.53646 -0.00172 0.00000 0.00054 0.00070 2.53717 R3 2.05450 0.00025 0.00000 0.00099 0.00099 2.05549 R4 2.53660 -0.00180 0.00000 0.00040 0.00057 2.53717 R5 2.05446 0.00026 0.00000 0.00103 0.00103 2.05549 R6 2.83849 0.00583 0.00000 0.01768 0.01762 2.85610 R7 2.05380 0.00120 0.00000 0.00219 0.00219 2.05599 R8 2.91044 0.00354 0.00000 0.00436 0.00396 2.91440 R9 2.10157 -0.00502 0.00000 -0.01679 -0.01679 2.08478 R10 2.09230 -0.00656 0.00000 -0.02049 -0.02049 2.07181 R11 2.83804 0.00593 0.00000 0.01810 0.01803 2.85607 R12 2.09218 -0.00652 0.00000 -0.02036 -0.02036 2.07182 R13 2.10115 -0.00488 0.00000 -0.01635 -0.01635 2.08480 R14 2.05386 0.00118 0.00000 0.00213 0.00213 2.05599 A1 2.10502 0.00167 0.00000 0.00411 0.00376 2.10878 A2 2.04186 0.00277 0.00000 0.02587 0.02594 2.06780 A3 2.13631 -0.00443 0.00000 -0.02993 -0.02985 2.10645 A4 2.10499 0.00168 0.00000 0.00413 0.00379 2.10878 A5 2.04190 0.00276 0.00000 0.02583 0.02590 2.06780 A6 2.13629 -0.00443 0.00000 -0.02991 -0.02983 2.10646 A7 2.12741 -0.00194 0.00000 -0.01712 -0.01784 2.10957 A8 2.13637 -0.00352 0.00000 -0.02867 -0.02850 2.10787 A9 2.01897 0.00544 0.00000 0.04486 0.04493 2.06390 A10 1.97859 0.00001 0.00000 -0.01245 -0.01388 1.96471 A11 1.88429 0.00057 0.00000 0.00905 0.00969 1.89398 A12 1.92564 -0.00070 0.00000 0.00169 0.00194 1.92758 A13 1.91230 0.00014 0.00000 0.00256 0.00273 1.91502 A14 1.90992 0.00066 0.00000 0.00289 0.00354 1.91346 A15 1.84840 -0.00073 0.00000 -0.00304 -0.00324 1.84516 A16 1.97866 -0.00001 0.00000 -0.01251 -0.01395 1.96471 A17 1.90944 0.00070 0.00000 0.00332 0.00398 1.91342 A18 1.91217 0.00016 0.00000 0.00271 0.00287 1.91505 A19 1.92594 -0.00072 0.00000 0.00139 0.00164 1.92758 A20 1.88486 0.00054 0.00000 0.00852 0.00916 1.89402 A21 1.84805 -0.00072 0.00000 -0.00271 -0.00291 1.84513 A22 2.12757 -0.00198 0.00000 -0.01726 -0.01799 2.10958 A23 2.13633 -0.00351 0.00000 -0.02863 -0.02846 2.10787 A24 2.01885 0.00547 0.00000 0.04496 0.04504 2.06388 D1 -0.18607 -0.00066 0.00000 -0.03254 -0.03269 -0.21876 D2 2.95284 0.00002 0.00000 -0.01148 -0.01144 2.94139 D3 2.95292 0.00002 0.00000 -0.01151 -0.01147 2.94145 D4 -0.19136 0.00069 0.00000 0.00955 0.00978 -0.18158 D5 -0.02725 0.00013 0.00000 -0.00422 -0.00407 -0.03132 D6 -3.13570 0.00080 0.00000 0.03009 0.02920 -3.10650 D7 3.11709 -0.00059 0.00000 -0.02651 -0.02585 3.09124 D8 0.00865 0.00007 0.00000 0.00781 0.00742 0.01606 D9 -0.02750 0.00014 0.00000 -0.00405 -0.00390 -0.03140 D10 -3.13595 0.00080 0.00000 0.03025 0.02936 -3.10659 D11 3.11692 -0.00059 0.00000 -0.02637 -0.02571 3.09122 D12 0.00848 0.00008 0.00000 0.00794 0.00755 0.01603 D13 0.40930 0.00058 0.00000 0.06959 0.06937 0.47867 D14 -1.71252 -0.00001 0.00000 0.06800 0.06813 -1.64440 D15 2.55830 0.00092 0.00000 0.06563 0.06546 2.62376 D16 -2.76334 -0.00020 0.00000 0.03622 0.03565 -2.72769 D17 1.39802 -0.00078 0.00000 0.03463 0.03441 1.43243 D18 -0.61434 0.00015 0.00000 0.03226 0.03174 -0.58261 D19 -0.57051 -0.00121 0.00000 -0.09970 -0.09993 -0.67044 D20 -2.72822 -0.00080 0.00000 -0.09512 -0.09517 -2.82339 D21 1.53623 -0.00041 0.00000 -0.09526 -0.09554 1.44069 D22 1.53555 -0.00038 0.00000 -0.09464 -0.09493 1.44062 D23 -0.62216 0.00004 0.00000 -0.09006 -0.09016 -0.71233 D24 -2.64089 0.00042 0.00000 -0.09020 -0.09054 -2.73143 D25 -2.72814 -0.00081 0.00000 -0.09523 -0.09528 -2.82342 D26 1.39733 -0.00039 0.00000 -0.09064 -0.09052 1.30682 D27 -0.62140 -0.00001 0.00000 -0.09078 -0.09089 -0.71229 D28 0.40910 0.00057 0.00000 0.06972 0.06950 0.47859 D29 -2.76354 -0.00020 0.00000 0.03634 0.03577 -2.72778 D30 2.55776 0.00093 0.00000 0.06605 0.06588 2.62363 D31 -0.61489 0.00016 0.00000 0.03267 0.03215 -0.58274 D32 -1.71301 -0.00001 0.00000 0.06836 0.06849 -1.64453 D33 1.39753 -0.00078 0.00000 0.03498 0.03476 1.43229 Item Value Threshold Converged? Maximum Force 0.006565 0.000450 NO RMS Force 0.002395 0.000300 NO Maximum Displacement 0.155155 0.001800 NO RMS Displacement 0.043306 0.001200 NO Predicted change in Energy=-1.394992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257960 -0.726884 -0.104110 2 6 0 1.258862 0.725346 0.104141 3 6 0 0.113232 1.424923 0.077198 4 6 0 -1.205126 0.743227 -0.208299 5 6 0 -1.206067 -0.741710 0.208164 6 6 0 0.111458 -1.425035 -0.077193 7 1 0 2.209839 -1.228538 -0.263498 8 1 0 2.211357 1.225806 0.263604 9 1 0 0.118168 2.506004 0.199451 10 1 0 -1.416472 0.827270 -1.287819 11 1 0 -2.026286 -1.265371 -0.296836 12 1 0 0.115058 -2.506131 -0.199361 13 1 0 -1.417695 -0.825518 1.287659 14 1 0 -2.024750 1.267928 0.296577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467086 0.000000 3 C 2.444084 1.342610 0.000000 4 C 2.870344 2.483782 1.511385 0.000000 5 C 2.483779 2.870356 2.540078 1.542232 0.000000 6 C 1.342611 2.444085 2.854137 2.540068 1.511368 7 H 1.087721 2.203901 3.398925 3.943716 3.482511 8 H 2.203901 1.087721 2.115780 3.482518 3.943727 9 H 3.441343 2.116840 1.087983 2.241596 3.507324 10 H 3.311970 3.017508 2.135522 1.103219 2.178057 11 H 3.333674 3.862115 3.457617 2.171775 1.096360 12 H 2.116841 3.441343 3.940770 3.507320 2.241568 13 H 3.017595 3.312076 2.978831 2.178081 1.103231 14 H 3.862125 3.333697 2.154934 1.096355 2.171797 6 7 8 9 10 6 C 0.000000 7 H 2.115779 0.000000 8 H 3.398923 2.510308 0.000000 9 H 3.940767 4.305371 2.454478 0.000000 10 H 2.978768 4.292518 3.965714 2.717580 0.000000 11 H 2.154922 4.236417 4.947492 4.366721 2.394381 12 H 1.087983 2.454479 4.305364 5.027978 3.826471 13 H 2.135545 3.965794 4.292627 3.826501 3.060195 14 H 3.457620 4.947502 4.236445 2.476765 1.753422 11 12 13 14 11 H 0.000000 12 H 2.476760 0.000000 13 H 1.753419 2.717540 0.000000 14 H 2.601873 4.366721 2.394425 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 -1.263898 -0.727608 0.095344 2 6 0 -1.264236 0.727035 -0.095323 3 6 0 -0.118330 1.425785 -0.059967 4 6 0 1.199770 0.740166 0.217205 5 6 0 1.200111 -0.739624 -0.217193 6 6 0 -0.117673 -1.425833 0.059933 7 1 0 -2.215969 -1.230780 0.248692 8 1 0 -2.216541 1.229763 -0.248678 9 1 0 -0.122846 2.508268 -0.169131 10 1 0 1.411191 0.811059 1.297654 11 1 0 2.020143 -1.269678 0.281400 12 1 0 -0.121693 -2.508326 0.169013 13 1 0 1.411665 -0.810448 -1.297631 14 1 0 2.019582 1.270615 -0.281320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0484097 5.0275052 2.6559135 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 218.3359760379 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002887 -0.000009 0.000188 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) = -233.418806238 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 0.000074172 0.000027512 0.000031483 2 6 0.000073184 -0.000027700 -0.000030570 3 6 -0.000073055 0.000272429 0.000322363 4 6 -0.000204165 -0.000141719 0.000035864 5 6 -0.000219379 0.000145779 -0.000030809 6 6 -0.000068783 -0.000276104 -0.000322243 7 1 -0.000018689 -0.000057250 0.000020839 8 1 -0.000018410 0.000057118 -0.000020566 9 1 0.000150069 0.000024472 0.000075568 10 1 0.000406165 -0.000086372 -0.000148982 11 1 -0.000330158 -0.000115119 0.000240703 12 1 0.000151155 -0.000024786 -0.000077388 13 1 0.000410571 0.000086680 0.000143186 14 1 -0.000332676 0.000115058 -0.000239446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410571 RMS 0.000178284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284088 RMS 0.000115052 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=-1.39D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0833D+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 0.01787 Eigenvalues --- 0.02548 0.02625 0.03937 0.04042 0.04465 Eigenvalues --- 0.04999 0.07857 0.08258 0.09810 0.10526 Eigenvalues --- 0.10948 0.11510 0.12464 0.12543 0.18204 Eigenvalues --- 0.18210 0.20621 0.26437 0.28169 0.28826 Eigenvalues --- 0.30437 0.30673 0.31699 0.32476 0.33700 Eigenvalues --- 0.35905 0.35933 0.36022 0.36063 0.56704 Eigenvalues --- 0.57796 RFO step: Lambda=-2.71892418D-04 EMin= 1.15205508D-03 Quartic linear search produced a step of 0.11968. Iteration 1 RMS(Cart)= 0.05493040 RMS(Int)= 0.00162149 Iteration 2 RMS(Cart)= 0.00187593 RMS(Int)= 0.00045939 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00045939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77239 0.00009 0.00056 -0.00003 0.00090 2.77329 R2 2.53717 0.00007 0.00008 0.00201 0.00231 2.53948 R3 2.05549 0.00001 0.00012 -0.00002 0.00010 2.05559 R4 2.53717 0.00007 0.00007 0.00203 0.00232 2.53948 R5 2.05549 0.00001 0.00012 -0.00003 0.00010 2.05559 R6 2.85610 0.00028 0.00211 -0.00117 0.00078 2.85689 R7 2.05599 0.00003 0.00026 -0.00066 -0.00040 2.05559 R8 2.91440 0.00016 0.00047 -0.00971 -0.00968 2.90471 R9 2.08478 0.00006 -0.00201 0.00407 0.00206 2.08684 R10 2.07181 0.00019 -0.00245 0.00286 0.00041 2.07222 R11 2.85607 0.00028 0.00216 -0.00121 0.00080 2.85688 R12 2.07182 0.00019 -0.00244 0.00283 0.00039 2.07221 R13 2.08480 0.00005 -0.00196 0.00397 0.00202 2.08682 R14 2.05599 0.00003 0.00026 -0.00065 -0.00040 2.05559 A1 2.10878 0.00006 0.00045 -0.00371 -0.00374 2.10504 A2 2.06780 0.00003 0.00310 -0.00223 0.00110 2.06889 A3 2.10645 -0.00009 -0.00357 0.00594 0.00260 2.10906 A4 2.10878 0.00006 0.00045 -0.00371 -0.00374 2.10504 A5 2.06780 0.00003 0.00310 -0.00223 0.00110 2.06889 A6 2.10646 -0.00009 -0.00357 0.00594 0.00260 2.10906 A7 2.10957 -0.00008 -0.00214 -0.01027 -0.01340 2.09617 A8 2.10787 -0.00013 -0.00341 0.00618 0.00324 2.11111 A9 2.06390 0.00021 0.00538 0.00391 0.00972 2.07363 A10 1.96471 -0.00002 -0.00166 -0.01566 -0.01920 1.94551 A11 1.89398 -0.00005 0.00116 -0.00026 0.00136 1.89534 A12 1.92758 0.00000 0.00023 0.01016 0.01096 1.93854 A13 1.91502 0.00000 0.00033 -0.00385 -0.00329 1.91174 A14 1.91346 0.00005 0.00042 0.00452 0.00573 1.91919 A15 1.84516 0.00001 -0.00039 0.00634 0.00569 1.85085 A16 1.96471 -0.00002 -0.00167 -0.01566 -0.01921 1.94550 A17 1.91342 0.00005 0.00048 0.00449 0.00575 1.91918 A18 1.91505 0.00001 0.00034 -0.00389 -0.00331 1.91173 A19 1.92758 0.00000 0.00020 0.01021 0.01098 1.93855 A20 1.89402 -0.00005 0.00110 -0.00021 0.00134 1.89536 A21 1.84513 0.00001 -0.00035 0.00632 0.00571 1.85084 A22 2.10958 -0.00008 -0.00215 -0.01027 -0.01341 2.09618 A23 2.10787 -0.00013 -0.00341 0.00617 0.00324 2.11111 A24 2.06388 0.00021 0.00539 0.00390 0.00974 2.07362 D1 -0.21876 -0.00005 -0.00391 -0.03221 -0.03591 -0.25467 D2 2.94139 -0.00001 -0.00137 -0.03221 -0.03347 2.90793 D3 2.94145 -0.00001 -0.00137 -0.03226 -0.03352 2.90793 D4 -0.18158 0.00003 0.00117 -0.03226 -0.03108 -0.21266 D5 -0.03132 0.00000 -0.00049 -0.00327 -0.00373 -0.03505 D6 -3.10650 0.00005 0.00349 0.00003 0.00325 -3.10325 D7 3.09124 -0.00004 -0.00309 -0.00330 -0.00619 3.08505 D8 0.01606 0.00001 0.00089 0.00000 0.00079 0.01685 D9 -0.03140 0.00000 -0.00047 -0.00320 -0.00365 -0.03505 D10 -3.10659 0.00005 0.00351 0.00009 0.00333 -3.10326 D11 3.09122 -0.00004 -0.00308 -0.00329 -0.00616 3.08505 D12 0.01603 0.00001 0.00090 0.00001 0.00081 0.01684 D13 0.47867 0.00009 0.00830 0.06737 0.07531 0.55398 D14 -1.64440 0.00012 0.00815 0.08258 0.09075 -1.55365 D15 2.62376 0.00014 0.00783 0.06955 0.07699 2.70075 D16 -2.72769 0.00002 0.00427 0.06425 0.06827 -2.65943 D17 1.43243 0.00006 0.00412 0.07947 0.08370 1.51613 D18 -0.58261 0.00008 0.00380 0.06643 0.06995 -0.51266 D19 -0.67044 -0.00013 -0.01196 -0.09619 -0.10810 -0.77854 D20 -2.82339 -0.00016 -0.01139 -0.10168 -0.11294 -2.93633 D21 1.44069 -0.00020 -0.01143 -0.10964 -0.12122 1.31947 D22 1.44062 -0.00020 -0.01136 -0.10967 -0.12117 1.31946 D23 -0.71233 -0.00023 -0.01079 -0.11515 -0.12600 -0.83833 D24 -2.73143 -0.00027 -0.01084 -0.12312 -0.13428 -2.86571 D25 -2.82342 -0.00016 -0.01140 -0.10164 -0.11291 -2.93633 D26 1.30682 -0.00019 -0.01083 -0.10713 -0.11775 1.18907 D27 -0.71229 -0.00023 -0.01088 -0.11509 -0.12602 -0.83831 D28 0.47859 0.00009 0.00832 0.06743 0.07539 0.55398 D29 -2.72778 0.00002 0.00428 0.06431 0.06834 -2.65944 D30 2.62363 0.00014 0.00788 0.06961 0.07710 2.70074 D31 -0.58274 0.00008 0.00385 0.06649 0.07006 -0.51268 D32 -1.64453 0.00013 0.00820 0.08267 0.09088 -1.55365 D33 1.43229 0.00006 0.00416 0.07955 0.08383 1.51612 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.186590 0.001800 NO RMS Displacement 0.055332 0.001200 NO Predicted change in Energy=-1.843983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248103 -0.723394 -0.127431 2 6 0 1.248995 0.721857 0.127507 3 6 0 0.102220 1.421955 0.101681 4 6 0 -1.199839 0.732087 -0.236348 5 6 0 -1.200770 -0.730579 0.236210 6 6 0 0.100456 -1.422058 -0.101705 7 1 0 2.198006 -1.218156 -0.317543 8 1 0 2.199499 1.215432 0.317701 9 1 0 0.100531 2.498903 0.254746 10 1 0 -1.342868 0.766625 -1.330810 11 1 0 -2.054919 -1.263744 -0.198097 12 1 0 0.097437 -2.499005 -0.254762 13 1 0 -1.343955 -0.764935 1.330648 14 1 0 -2.053358 1.266329 0.197880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467564 0.000000 3 C 2.442961 1.343836 0.000000 4 C 2.850036 2.475739 1.511800 0.000000 5 C 2.475735 2.850041 2.519779 1.537109 0.000000 6 C 1.343833 2.442960 2.851277 2.519769 1.511793 7 H 1.087772 2.205072 3.396800 3.918596 3.477938 8 H 2.205072 1.087771 2.118465 3.477943 3.918600 9 H 3.441828 2.119682 1.087773 2.248060 3.481850 10 H 3.222019 2.974298 2.137701 1.104309 2.171949 11 H 3.347675 3.868395 3.457759 2.171628 1.096566 12 H 2.119679 3.441826 3.937131 3.481841 2.248050 13 H 2.974304 3.222032 2.895561 2.171939 1.104299 14 H 3.868394 3.347677 2.163329 1.096569 2.171639 6 7 8 9 10 6 C 0.000000 7 H 2.118462 0.000000 8 H 3.396798 2.515131 0.000000 9 H 3.937130 4.306210 2.461083 0.000000 10 H 2.895551 4.183761 3.932859 2.756478 0.000000 11 H 2.163329 4.254846 4.951003 4.359879 2.431554 12 H 1.087773 2.461078 4.306206 5.023813 3.727828 13 H 2.137702 3.932866 4.183776 3.727834 3.070674 14 H 3.457758 4.951003 4.254849 2.482279 1.758236 11 12 13 14 11 H 0.000000 12 H 2.482281 0.000000 13 H 1.758221 2.756472 0.000000 14 H 2.560873 4.359879 2.431553 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 -1.257687 -0.725641 0.109656 2 6 0 -1.257804 0.725444 -0.109656 3 6 0 -0.110647 1.424072 -0.066685 4 6 0 1.191052 0.725391 0.254196 5 6 0 1.191165 -0.725210 -0.254196 6 6 0 -0.110422 -1.424084 0.066685 7 1 0 -2.207851 -1.224413 0.287597 8 1 0 -2.208047 1.224063 -0.287597 9 1 0 -0.108378 2.504458 -0.193214 10 1 0 1.334150 0.732921 1.349168 11 1 0 2.045043 -1.269360 0.166815 12 1 0 -0.107983 -2.504471 0.193206 13 1 0 1.334282 -0.732713 -1.349157 14 1 0 2.044842 1.269688 -0.166811 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619272 5.0520913 2.6875146 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 218.7542984916 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003872 -0.000002 0.000075 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) = -233.418867117 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 -0.000077160 0.000090599 0.000021086 2 6 -0.000080509 -0.000088517 -0.000021337 3 6 0.000390583 0.000129533 -0.000561266 4 6 -0.000790931 0.000529056 0.000484902 5 6 -0.000794177 -0.000522142 -0.000489716 6 6 0.000389298 -0.000135563 0.000561943 7 1 -0.000052796 -0.000075120 -0.000037839 8 1 -0.000052274 0.000075448 0.000037920 9 1 0.000177720 0.000025943 0.000022105 10 1 0.000081340 -0.000029081 0.000356291 11 1 0.000273955 -0.000135739 -0.000034720 12 1 0.000178104 -0.000025939 -0.000022474 13 1 0.000082154 0.000028173 -0.000350392 14 1 0.000274694 0.000133350 0.000033496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794177 RMS 0.000301676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599916 RMS 0.000173633 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= -6.09D-05 DEPred=-1.84D-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 0.03936 0.04072 0.04464 Eigenvalues --- 0.05047 0.07856 0.08255 0.09819 0.10518 Eigenvalues --- 0.10922 0.11506 0.12463 0.12524 0.18148 Eigenvalues --- 0.18208 0.20547 0.26478 0.28159 0.28812 Eigenvalues --- 0.30435 0.30659 0.31694 0.32444 0.33642 Eigenvalues --- 0.35905 0.35930 0.36020 0.36063 0.56677 Eigenvalues --- 0.57787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.98198965D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57214 0.42786 Iteration 1 RMS(Cart)= 0.02362335 RMS(Int)= 0.00027279 Iteration 2 RMS(Cart)= 0.00032544 RMS(Int)= 0.00009480 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77329 -0.00002 -0.00039 -0.00026 -0.00073 2.77256 R2 2.53948 -0.00010 -0.00099 -0.00005 -0.00109 2.53839 R3 2.05559 -0.00001 -0.00004 0.00001 -0.00003 2.05556 R4 2.53948 -0.00010 -0.00099 -0.00006 -0.00109 2.53839 R5 2.05559 0.00000 -0.00004 0.00002 -0.00003 2.05556 R6 2.85689 0.00034 -0.00034 0.00121 0.00091 2.85779 R7 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 R8 2.90471 0.00060 0.00414 0.00130 0.00553 2.91025 R9 2.08684 -0.00037 -0.00088 -0.00048 -0.00136 2.08548 R10 2.07222 -0.00014 -0.00017 -0.00020 -0.00037 2.07184 R11 2.85688 0.00035 -0.00034 0.00123 0.00092 2.85779 R12 2.07221 -0.00013 -0.00017 -0.00020 -0.00037 2.07184 R13 2.08682 -0.00036 -0.00086 -0.00048 -0.00134 2.08548 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 0.00573 0.00021 0.00615 2.10232 A8 2.11111 -0.00018 -0.00139 -0.00141 -0.00290 2.10821 A9 2.07363 0.00018 -0.00416 0.00122 -0.00304 2.07059 A10 1.94551 0.00000 0.00822 0.00026 0.00886 1.95437 A11 1.89534 -0.00016 -0.00058 -0.00271 -0.00336 1.89198 A12 1.93854 -0.00002 -0.00469 0.00086 -0.00397 1.93457 A13 1.91174 -0.00012 0.00141 -0.00151 -0.00014 1.91160 A14 1.91919 0.00026 -0.00245 0.00216 -0.00046 1.91873 A15 1.85085 0.00003 -0.00243 0.00086 -0.00153 1.84932 A16 1.94550 0.00000 0.00822 0.00026 0.00887 1.95437 A17 1.91918 0.00026 -0.00246 0.00219 -0.00044 1.91874 A18 1.91173 -0.00012 0.00142 -0.00152 -0.00014 1.91160 A19 1.93855 -0.00003 -0.00470 0.00086 -0.00398 1.93458 A20 1.89536 -0.00016 -0.00057 -0.00274 -0.00338 1.89198 A21 1.85084 0.00003 -0.00244 0.00087 -0.00152 1.84933 A22 2.09618 0.00000 0.00574 0.00020 0.00614 2.10232 A23 2.11111 -0.00018 -0.00138 -0.00141 -0.00290 2.10821 A24 2.07362 0.00018 -0.00417 0.00124 -0.00303 2.07059 D1 -0.25467 0.00007 0.01537 0.00109 0.01641 -0.23826 D2 2.90793 0.00002 0.01432 0.00112 0.01542 2.92335 D3 2.90793 0.00002 0.01434 0.00110 0.01542 2.92335 D4 -0.21266 -0.00002 0.01330 0.00113 0.01444 -0.19822 D5 -0.03505 0.00002 0.00160 -0.00021 0.00139 -0.03366 D6 -3.10325 -0.00007 -0.00139 -0.00060 -0.00195 -3.10520 D7 3.08505 0.00008 0.00265 -0.00020 0.00243 3.08748 D8 0.01685 -0.00002 -0.00034 -0.00058 -0.00091 0.01594 D9 -0.03505 0.00002 0.00156 -0.00017 0.00139 -0.03366 D10 -3.10326 -0.00007 -0.00143 -0.00055 -0.00194 -3.10519 D11 3.08505 0.00008 0.00264 -0.00019 0.00243 3.08748 D12 0.01684 -0.00002 -0.00035 -0.00056 -0.00090 0.01594 D13 0.55398 -0.00030 -0.03222 -0.00158 -0.03374 0.52024 D14 -1.55365 -0.00005 -0.03883 0.00193 -0.03690 -1.59055 D15 2.70075 0.00002 -0.03294 0.00202 -0.03085 2.66990 D16 -2.65943 -0.00022 -0.02921 -0.00132 -0.03049 -2.68992 D17 1.51613 0.00003 -0.03581 0.00219 -0.03365 1.48248 D18 -0.51266 0.00009 -0.02993 0.00228 -0.02760 -0.54026 D19 -0.77854 0.00044 0.04625 0.00250 0.04875 -0.72979 D20 -2.93633 0.00029 0.04832 -0.00034 0.04796 -2.88837 D21 1.31947 0.00017 0.05186 -0.00177 0.05012 1.36960 D22 1.31946 0.00017 0.05184 -0.00172 0.05014 1.36960 D23 -0.83833 0.00001 0.05391 -0.00456 0.04935 -0.78898 D24 -2.86571 -0.00011 0.05745 -0.00599 0.05152 -2.81419 D25 -2.93633 0.00029 0.04831 -0.00032 0.04796 -2.88837 D26 1.18907 0.00014 0.05038 -0.00316 0.04717 1.23624 D27 -0.83831 0.00001 0.05392 -0.00459 0.04933 -0.78898 D28 0.55398 -0.00030 -0.03226 -0.00154 -0.03374 0.52024 D29 -2.65944 -0.00022 -0.02924 -0.00127 -0.03048 -2.68992 D30 2.70074 0.00002 -0.03299 0.00208 -0.03084 2.66990 D31 -0.51268 0.00010 -0.02997 0.00235 -0.02758 -0.54026 D32 -1.55365 -0.00005 -0.03888 0.00199 -0.03689 -1.59054 D33 1.51612 0.00003 -0.03587 0.00226 -0.03363 1.48249 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.078983 0.001800 NO RMS Displacement 0.023598 0.001200 NO Predicted change in Energy=-5.339931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252151 -0.724939 -0.117149 2 6 0 1.253044 0.723396 0.117230 3 6 0 0.107037 1.423641 0.091366 4 6 0 -1.203432 0.737668 -0.223443 5 6 0 -1.204371 -0.736148 0.223300 6 6 0 0.105268 -1.423754 -0.091392 7 1 0 2.202704 -1.223513 -0.293474 8 1 0 2.204202 1.220783 0.293640 9 1 0 0.110299 2.502462 0.231566 10 1 0 -1.372858 0.793090 -1.312540 11 1 0 -2.044651 -1.266632 -0.239893 12 1 0 0.107198 -2.502579 -0.231593 13 1 0 -1.373962 -0.791358 1.312383 14 1 0 -2.043090 1.269199 0.239676 --------------------------------------------------------------------- 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 2.860140 2.480027 1.512280 0.000000 5 C 2.480027 2.860141 2.530194 1.540036 0.000000 6 C 1.343259 2.443596 2.853254 2.530193 1.512280 7 H 1.087758 2.204764 3.398139 3.931017 3.480337 8 H 2.204764 1.087758 2.116641 3.480337 3.931018 9 H 3.441155 2.117550 1.087898 2.246647 3.495286 10 H 3.259455 2.990729 2.135096 1.103589 2.173882 11 H 3.343262 3.868144 3.460789 2.173738 1.096372 12 H 2.117549 3.441155 3.939480 3.495284 2.246646 13 H 2.990726 3.259452 2.930948 2.173881 1.103590 14 H 3.868143 3.343261 2.160763 1.096372 2.173737 6 7 8 9 10 6 C 0.000000 7 H 2.116641 0.000000 8 H 3.398139 2.513820 0.000000 9 H 3.939480 4.305429 2.455806 0.000000 10 H 2.930949 4.229637 3.944375 2.739703 0.000000 11 H 2.160763 4.247912 4.952237 4.367168 2.417505 12 H 1.087898 2.455806 4.305429 5.026426 3.771001 13 H 2.135095 3.944372 4.229634 3.771001 3.066055 14 H 3.460787 4.952235 4.247912 2.481550 1.756492 11 12 13 14 11 H 0.000000 12 H 2.481550 0.000000 13 H 1.756493 2.739703 0.000000 14 H 2.580780 4.367166 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 -1.260589 -0.726303 0.103228 2 6 0 -1.260605 0.726275 -0.103229 3 6 0 -0.114168 1.425192 -0.063958 4 6 0 1.195894 0.732485 0.237514 5 6 0 1.195911 -0.732459 -0.237514 6 6 0 -0.114136 -1.425194 0.063959 7 1 0 -2.211439 -1.227597 0.269978 8 1 0 -2.211467 1.227548 -0.269978 9 1 0 -0.116776 2.506514 -0.183365 10 1 0 1.365404 0.766830 1.327467 11 1 0 2.035886 -1.272274 0.215333 12 1 0 -0.116720 -2.506516 0.183368 13 1 0 1.365417 -0.766799 -1.327468 14 1 0 2.035857 1.272319 -0.215336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0537197 5.0394708 2.6718436 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 218.5309642245 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001727 0.000000 0.000034 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) = -233.418910837 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 0.000002376 -0.000009868 0.000000474 2 6 0.000002422 0.000009816 -0.000000507 3 6 -0.000038982 -0.000004487 0.000083004 4 6 0.000069250 -0.000094754 -0.000123186 5 6 0.000069870 0.000095009 0.000123385 6 6 -0.000038783 0.000004404 -0.000083052 7 1 0.000002527 0.000004033 0.000003362 8 1 0.000002519 -0.000004047 -0.000003373 9 1 -0.000010854 0.000000753 0.000000910 10 1 -0.000014558 0.000014423 -0.000024731 11 1 -0.000010150 0.000012328 0.000016603 12 1 -0.000010819 -0.000000819 -0.000000894 13 1 -0.000014779 -0.000014454 0.000024617 14 1 -0.000010039 -0.000012336 -0.000016610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123385 RMS 0.000043251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067190 RMS 0.000019850 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 5.6653D-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 0.03936 0.04137 0.04465 Eigenvalues --- 0.05151 0.07848 0.08257 0.09841 0.10522 Eigenvalues --- 0.10916 0.11508 0.12464 0.12530 0.18176 Eigenvalues --- 0.18209 0.20586 0.26515 0.28164 0.28825 Eigenvalues --- 0.30436 0.30661 0.31697 0.32461 0.33669 Eigenvalues --- 0.35905 0.35929 0.36021 0.36063 0.56691 Eigenvalues --- 0.57791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.64785154D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88423 0.11839 -0.00262 Iteration 1 RMS(Cart)= 0.00292677 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000858 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 -0.00063 2.90961 R9 2.08548 0.00003 0.00016 -0.00008 0.00008 2.08556 R10 2.07184 0.00000 0.00004 -0.00006 -0.00001 2.07183 R11 2.85779 -0.00002 -0.00010 0.00009 -0.00001 2.85779 R12 2.07184 0.00000 0.00004 -0.00006 -0.00001 2.07183 R13 2.08548 0.00003 0.00016 -0.00008 0.00008 2.08556 R14 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 A1 2.10716 -0.00001 -0.00025 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 0.00047 2.07106 A10 1.95437 -0.00001 -0.00108 -0.00006 -0.00110 1.95327 A11 1.89198 0.00002 0.00039 0.00008 0.00046 1.89244 A12 1.93457 -0.00001 0.00049 -0.00020 0.00028 1.93485 A13 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A14 1.91873 -0.00002 0.00007 0.00008 0.00013 1.91887 A15 1.84932 -0.00001 0.00019 -0.00003 0.00017 1.84949 A16 1.95437 -0.00001 -0.00108 -0.00006 -0.00110 1.95327 A17 1.91874 -0.00002 0.00007 0.00008 0.00013 1.91887 A18 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A19 1.93458 -0.00001 0.00049 -0.00020 0.00028 1.93485 A20 1.89198 0.00002 0.00039 0.00008 0.00046 1.89244 A21 1.84933 -0.00001 0.00019 -0.00003 0.00016 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 0.00047 2.07106 D1 -0.23826 -0.00002 -0.00199 -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 0.00023 -0.00009 0.00014 -3.10505 D7 3.08748 -0.00001 -0.00030 0.00014 -0.00016 3.08731 D8 0.01594 0.00000 0.00011 -0.00005 0.00006 0.01600 D9 -0.03366 0.00000 -0.00017 0.00009 -0.00009 -0.03374 D10 -3.10519 0.00001 0.00023 -0.00009 0.00014 -3.10505 D11 3.08748 -0.00001 -0.00030 0.00013 -0.00017 3.08731 D12 0.01594 0.00000 0.00011 -0.00004 0.00006 0.01600 D13 0.52024 0.00005 0.00410 0.00013 0.00424 0.52448 D14 -1.59055 0.00000 0.00451 -0.00006 0.00445 -1.58610 D15 2.66990 0.00001 0.00377 0.00004 0.00382 2.67372 D16 -2.68992 0.00003 0.00371 0.00029 0.00401 -2.68591 D17 1.48248 -0.00001 0.00412 0.00011 0.00422 1.48670 D18 -0.54026 -0.00001 0.00338 0.00021 0.00359 -0.53667 D19 -0.72979 -0.00007 -0.00593 -0.00021 -0.00614 -0.73593 D20 -2.88837 -0.00004 -0.00585 0.00003 -0.00582 -2.89419 D21 1.36960 -0.00003 -0.00612 -0.00005 -0.00617 1.36343 D22 1.36960 -0.00003 -0.00612 -0.00006 -0.00618 1.36343 D23 -0.78898 0.00000 -0.00604 0.00019 -0.00585 -0.79483 D24 -2.81419 0.00001 -0.00632 0.00010 -0.00621 -2.82040 D25 -2.88837 -0.00004 -0.00585 0.00003 -0.00582 -2.89419 D26 1.23624 -0.00001 -0.00577 0.00027 -0.00550 1.23074 D27 -0.78898 0.00000 -0.00604 0.00019 -0.00585 -0.79483 D28 0.52024 0.00005 0.00410 0.00012 0.00423 0.52448 D29 -2.68992 0.00003 0.00371 0.00029 0.00401 -2.68591 D30 2.66990 0.00001 0.00377 0.00004 0.00382 2.67372 D31 -0.54026 -0.00001 0.00338 0.00021 0.00359 -0.53667 D32 -1.59054 0.00000 0.00451 -0.00007 0.00444 -1.58610 D33 1.48249 -0.00001 0.00411 0.00010 0.00421 1.48670 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009863 0.001800 NO RMS Displacement 0.002928 0.001200 NO Predicted change in Energy=-9.072389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251646 -0.724749 -0.118433 2 6 0 1.252539 0.723205 0.118512 3 6 0 0.106463 1.423450 0.092572 4 6 0 -1.203041 0.736979 -0.225128 5 6 0 -1.203979 -0.735459 0.224986 6 6 0 0.104696 -1.423563 -0.092596 7 1 0 2.202079 -1.222898 -0.296606 8 1 0 2.203577 1.220169 0.296770 9 1 0 0.109230 2.502038 0.234489 10 1 0 -1.369278 0.789839 -1.314888 11 1 0 -2.045852 -1.266475 -0.234675 12 1 0 0.106130 -2.502154 -0.234512 13 1 0 -1.370381 -0.788111 1.314731 14 1 0 -2.044291 1.269045 0.234457 --------------------------------------------------------------------- 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 3.480071 3.929513 9 H 3.441195 2.117747 1.087888 2.246939 3.493709 10 H 3.254954 2.988813 2.135467 1.103633 2.173723 11 H 3.343721 3.868197 3.460527 2.173534 1.096364 12 H 2.117747 3.441195 3.939207 3.493709 2.246939 13 H 2.988813 3.254954 2.926730 2.173723 1.103633 14 H 3.868197 3.343722 2.160953 1.096364 2.173534 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 2.926730 4.224051 3.943085 2.741931 0.000000 11 H 2.160953 4.248606 4.952118 4.366484 2.419305 12 H 1.087888 2.456289 4.305489 5.026123 3.765801 13 H 2.135467 3.943085 4.224051 3.765801 3.066728 14 H 3.460527 4.952118 4.248606 2.481517 1.756631 11 12 13 14 11 H 0.000000 12 H 2.481517 0.000000 13 H 1.756631 2.741931 0.000000 14 H 2.578555 4.366484 2.419305 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 -0.731602 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272353 8 1 0 -2.210984 1.227189 -0.272353 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 1.361674 0.762689 1.330230 11 1 0 2.036916 -1.272172 0.209325 12 1 0 -0.115836 -2.506263 0.184729 13 1 0 1.361675 -0.762690 -1.330229 14 1 0 2.036917 1.272171 -0.209325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546199 5.0409021 2.6737067 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 218.5566729819 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 0.000000 0.000006 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 -0.000000120 -0.000001599 0.000001304 2 6 -0.000000110 0.000001598 -0.000001296 3 6 -0.000001428 -0.000000749 0.000004935 4 6 0.000003282 -0.000007732 -0.000007374 5 6 0.000003191 0.000007719 0.000007436 6 6 -0.000001399 0.000000766 -0.000004960 7 1 0.000000134 -0.000000182 0.000001527 8 1 0.000000136 0.000000176 -0.000001524 9 1 -0.000000443 0.000000257 -0.000001925 10 1 0.000000303 -0.000000802 -0.000003008 11 1 -0.000001706 0.000000174 0.000002613 12 1 -0.000000437 -0.000000265 0.000001923 13 1 0.000000325 0.000000807 0.000002952 14 1 -0.000001728 -0.000000169 -0.000002604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007732 RMS 0.000002944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005220 RMS 0.000001361 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=-9.07D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 9.5279D-01 6.9756D-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 0.03936 0.04152 0.04465 Eigenvalues --- 0.05186 0.07835 0.08257 0.09844 0.10522 Eigenvalues --- 0.10906 0.11508 0.12464 0.12530 0.18177 Eigenvalues --- 0.18209 0.20581 0.26477 0.28164 0.28811 Eigenvalues --- 0.30436 0.30652 0.31697 0.32471 0.33676 Eigenvalues --- 0.35905 0.35928 0.36021 0.36063 0.56690 Eigenvalues --- 0.57789 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: 1.05493 -0.05349 0.00147 -0.00291 Iteration 1 RMS(Cart)= 0.00028748 RMS(Int)= 0.00000044 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 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R10 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R11 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R12 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R13 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 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 1.89244 0.00000 0.00002 0.00000 0.00002 1.89247 A12 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A13 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A14 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 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 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A18 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A19 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A20 1.89244 0.00000 0.00002 0.00000 0.00002 1.89247 A21 1.84949 0.00000 0.00002 0.00000 0.00003 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 -1.58610 0.00000 0.00046 0.00000 0.00046 -1.58564 D15 2.67372 0.00000 0.00039 0.00000 0.00039 2.67411 D16 -2.68591 0.00000 0.00037 0.00000 0.00038 -2.68553 D17 1.48670 0.00000 0.00043 0.00000 0.00043 1.48713 D18 -0.53667 0.00000 0.00036 0.00000 0.00036 -0.53630 D19 -0.73593 0.00000 -0.00058 0.00000 -0.00058 -0.73651 D20 -2.89419 0.00000 -0.00058 0.00000 -0.00058 -2.89476 D21 1.36343 0.00000 -0.00062 0.00000 -0.00062 1.36281 D22 1.36343 0.00000 -0.00062 0.00000 -0.00062 1.36281 D23 -0.79483 0.00000 -0.00062 0.00000 -0.00062 -0.79545 D24 -2.82040 0.00000 -0.00066 0.00000 -0.00066 -2.82106 D25 -2.89419 0.00000 -0.00058 0.00000 -0.00058 -2.89476 D26 1.23074 0.00000 -0.00058 0.00000 -0.00057 1.23017 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 0.00038 0.00000 0.00038 -2.68553 D30 2.67372 0.00000 0.00039 0.00000 0.00039 2.67411 D31 -0.53667 0.00000 0.00036 0.00000 0.00036 -0.53630 D32 -1.58610 0.00000 0.00046 0.00001 0.00046 -1.58564 D33 1.48670 0.00000 0.00043 0.00000 0.00043 1.48713 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000972 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-7.143457D-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) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -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) 108.429 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.859 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5346 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9431 -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) 109.9431 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5346 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.859 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.429 -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) -90.8768 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 153.1929 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8913 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) 85.1815 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) -30.7488 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1657 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) -165.8248 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) 78.1186 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 78.1186 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5405 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) -161.5971 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -165.8248 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) 70.5161 -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) 153.1929 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) -30.7488 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) -90.8768 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) 85.1815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251646 -0.724749 -0.118433 2 6 0 1.252539 0.723205 0.118512 3 6 0 0.106463 1.423450 0.092572 4 6 0 -1.203041 0.736979 -0.225128 5 6 0 -1.203979 -0.735459 0.224986 6 6 0 0.104696 -1.423563 -0.092596 7 1 0 2.202079 -1.222898 -0.296606 8 1 0 2.203577 1.220169 0.296770 9 1 0 0.109230 2.502038 0.234489 10 1 0 -1.369278 0.789839 -1.314888 11 1 0 -2.045852 -1.266475 -0.234675 12 1 0 0.106130 -2.502154 -0.234512 13 1 0 -1.370381 -0.788111 1.314731 14 1 0 -2.044291 1.269045 0.234457 --------------------------------------------------------------------- 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 3.480071 3.929513 9 H 3.441195 2.117747 1.087888 2.246939 3.493709 10 H 3.254954 2.988813 2.135467 1.103633 2.173723 11 H 3.343721 3.868197 3.460527 2.173534 1.096364 12 H 2.117747 3.441195 3.939207 3.493709 2.246939 13 H 2.988813 3.254954 2.926730 2.173723 1.103633 14 H 3.868197 3.343722 2.160953 1.096364 2.173534 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 2.926730 4.224051 3.943085 2.741931 0.000000 11 H 2.160953 4.248606 4.952118 4.366484 2.419305 12 H 1.087888 2.456289 4.305489 5.026123 3.765801 13 H 2.135467 3.943085 4.224051 3.765801 3.066728 14 H 3.460527 4.952118 4.248606 2.481517 1.756631 11 12 13 14 11 H 0.000000 12 H 2.481517 0.000000 13 H 1.756631 2.741931 0.000000 14 H 2.578555 4.366484 2.419305 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 -0.731602 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272353 8 1 0 -2.210984 1.227189 -0.272353 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 1.361674 0.762689 1.330230 11 1 0 2.036916 -1.272172 0.209325 12 1 0 -0.115836 -2.506263 0.184729 13 1 0 1.361675 -0.762690 -1.330229 14 1 0 2.036917 1.272171 -0.209325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546199 5.0409021 2.6737067 ********************************************************************** 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 0.003804 -0.007363 -0.041258 0.359889 -0.036884 0.001467 11 H 0.003138 0.000777 0.003796 -0.032903 0.364913 -0.029607 12 H -0.035830 0.005070 0.000277 0.003778 -0.051534 0.361435 13 H -0.007363 0.003804 0.001467 -0.036884 0.359889 -0.041258 14 H 0.000777 0.003138 -0.029607 0.364913 -0.032903 0.003796 7 8 9 10 11 12 1 C 0.361584 -0.047884 0.005070 0.003804 0.003138 -0.035830 2 C -0.047884 0.361584 -0.035830 -0.007363 0.000777 0.005070 3 C 0.005828 -0.050023 0.361435 -0.041258 0.003796 0.000277 4 C -0.000093 0.006482 -0.051534 0.359889 -0.032903 0.003778 5 C 0.006482 -0.000093 0.003778 -0.036884 0.364913 -0.051534 6 C -0.050023 0.005828 0.000277 0.001467 -0.029607 0.361435 7 H 0.614991 -0.005104 -0.000167 0.000007 -0.000148 -0.008027 8 H -0.005104 0.614991 -0.008027 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008027 0.600707 0.002540 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002540 0.606477 -0.006989 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006989 0.599598 -0.004158 12 H -0.008027 -0.000167 0.000013 0.000035 -0.004158 0.600707 13 H -0.000178 0.000007 0.000035 0.006696 -0.037751 0.002540 14 H 0.000009 -0.000148 -0.004158 -0.037751 -0.000074 -0.000140 13 14 1 C -0.007363 0.000777 2 C 0.003804 0.003138 3 C 0.001467 -0.029607 4 C -0.036884 0.364913 5 C 0.359889 -0.032903 6 C -0.041258 0.003796 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004158 10 H 0.006696 -0.037751 11 H -0.037751 -0.000074 12 H 0.002540 -0.000140 13 H 0.606477 -0.006989 14 H -0.006989 0.599598 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 0.149509 11 H 0.139539 12 H 0.126003 13 H 0.149509 14 H 0.139539 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= 2.185566729819D+02 E-N=-9.769028033065D+02 KE= 2.310702775803D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H8|PTH115|05-Feb -2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,1.2516463704,-0.7247485725,- 0.1184332933|C,1.2525388224,0.7232054782,0.1185119968|C,0.1064634362,1 .4234503281,0.0925716078|C,-1.2030406097,0.7369794672,-0.2251280781|C, -1.2039791907,-0.735459336,0.2249859874|C,0.1046960431,-1.4235632411,- 0.092595684|H,2.2020794974,-1.2228981793,-0.2966060086|H,2.2035765838, 1.2201691457,0.2967701579|H,0.1092299906,2.5020384719,0.2344887988|H,- 1.3692783534,0.7898387036,-1.3148880189|H,-2.045851729,-1.2664749432,- 0.2346748406|H,0.1061298184,-2.5021540208,-0.23451246|H,-1.3703811987, -0.7881111857,1.3147310026|H,-2.0442914809,1.2690448839,0.2344568322|| Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=9.900e-009|RMS F=2.944e-006|Dipole=-0.148641,0.0000927,-0.0000067|Quadrupole=1.152373 2,0.893566,-2.0459392,-0.0001775,0.000366,0.3564705|PG=C01 [X(C6H8)]|| @ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 5 minutes 27.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:56:10 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2516463704,-0.7247485725,-0.1184332933 C,0,1.2525388224,0.7232054782,0.1185119968 C,0,0.1064634362,1.4234503281,0.0925716078 C,0,-1.2030406097,0.7369794672,-0.2251280781 C,0,-1.2039791907,-0.735459336,0.2249859874 C,0,0.1046960431,-1.4235632411,-0.092595684 H,0,2.2020794974,-1.2228981793,-0.2966060086 H,0,2.2035765838,1.2201691457,0.2967701579 H,0,0.1092299906,2.5020384719,0.2344887988 H,0,-1.3692783534,0.7898387036,-1.3148880189 H,0,-2.045851729,-1.2664749432,-0.2346748406 H,0,0.1061298184,-2.5021540208,-0.23451246 H,0,-1.3703811987,-0.7881111857,1.3147310026 H,0,-2.0442914809,1.2690448839,0.2344568322 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) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1036 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) 108.429 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.859 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5346 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.9431 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) 109.9431 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5346 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.859 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.429 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) -90.8768 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) 153.1929 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8913 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) 85.1815 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) -30.7488 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.1657 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) -165.8248 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) 78.1186 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) 78.1186 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -45.5405 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) -161.5971 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -165.8248 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) 70.5161 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) 153.1929 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) -30.7488 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) -90.8768 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) 85.1815 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 1.251646 -0.724749 -0.118433 2 6 0 1.252539 0.723205 0.118512 3 6 0 0.106463 1.423450 0.092572 4 6 0 -1.203041 0.736979 -0.225128 5 6 0 -1.203979 -0.735459 0.224986 6 6 0 0.104696 -1.423563 -0.092596 7 1 0 2.202079 -1.222898 -0.296606 8 1 0 2.203577 1.220169 0.296770 9 1 0 0.109230 2.502038 0.234489 10 1 0 -1.369278 0.789839 -1.314888 11 1 0 -2.045852 -1.266475 -0.234675 12 1 0 0.106130 -2.502154 -0.234512 13 1 0 -1.370381 -0.788111 1.314731 14 1 0 -2.044291 1.269045 0.234457 --------------------------------------------------------------------- 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 3.480071 3.929513 9 H 3.441195 2.117747 1.087888 2.246939 3.493709 10 H 3.254954 2.988813 2.135467 1.103633 2.173723 11 H 3.343721 3.868197 3.460527 2.173534 1.096364 12 H 2.117747 3.441195 3.939207 3.493709 2.246939 13 H 2.988813 3.254954 2.926730 2.173723 1.103633 14 H 3.868197 3.343722 2.160953 1.096364 2.173534 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 2.926730 4.224051 3.943085 2.741931 0.000000 11 H 2.160953 4.248606 4.952118 4.366484 2.419305 12 H 1.087888 2.456289 4.305489 5.026123 3.765801 13 H 2.135467 3.943085 4.224051 3.765801 3.066728 14 H 3.460527 4.952118 4.248606 2.481517 1.756631 11 12 13 14 11 H 0.000000 12 H 2.481517 0.000000 13 H 1.756631 2.741931 0.000000 14 H 2.578555 4.366484 2.419305 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 -0.731602 -0.239644 6 6 0 -0.113735 -1.425066 0.064275 7 1 0 -2.210984 -1.227189 0.272353 8 1 0 -2.210984 1.227189 -0.272353 9 1 0 -0.115835 2.506263 -0.184729 10 1 0 1.361674 0.762689 1.330230 11 1 0 2.036916 -1.272172 0.209325 12 1 0 -0.115836 -2.506263 0.184729 13 1 0 1.361675 -0.762690 -1.330229 14 1 0 2.036917 1.272171 -0.209325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546199 5.0409021 2.6737067 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 218.5566729819 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-cyclohexadiene-b3lyp.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= 2.84D-14 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 0.003804 -0.007363 -0.041258 0.359889 -0.036884 0.001467 11 H 0.003138 0.000777 0.003796 -0.032903 0.364913 -0.029607 12 H -0.035830 0.005070 0.000277 0.003778 -0.051534 0.361435 13 H -0.007363 0.003804 0.001467 -0.036884 0.359888 -0.041258 14 H 0.000777 0.003138 -0.029607 0.364913 -0.032903 0.003796 7 8 9 10 11 12 1 C 0.361584 -0.047884 0.005070 0.003804 0.003138 -0.035830 2 C -0.047884 0.361584 -0.035830 -0.007363 0.000777 0.005070 3 C 0.005828 -0.050023 0.361435 -0.041258 0.003796 0.000277 4 C -0.000093 0.006482 -0.051534 0.359889 -0.032903 0.003778 5 C 0.006482 -0.000093 0.003778 -0.036884 0.364913 -0.051534 6 C -0.050023 0.005828 0.000277 0.001467 -0.029607 0.361435 7 H 0.614992 -0.005104 -0.000167 0.000007 -0.000148 -0.008027 8 H -0.005104 0.614992 -0.008027 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008027 0.600707 0.002540 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002540 0.606477 -0.006989 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006989 0.599598 -0.004158 12 H -0.008027 -0.000167 0.000013 0.000035 -0.004158 0.600707 13 H -0.000178 0.000007 0.000035 0.006696 -0.037751 0.002540 14 H 0.000009 -0.000148 -0.004158 -0.037751 -0.000074 -0.000140 13 14 1 C -0.007363 0.000777 2 C 0.003804 0.003138 3 C 0.001467 -0.029607 4 C -0.036884 0.364913 5 C 0.359888 -0.032903 6 C -0.041258 0.003796 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004158 10 H 0.006696 -0.037751 11 H -0.037751 -0.000074 12 H 0.002540 -0.000140 13 H 0.606477 -0.006989 14 H -0.006989 0.599598 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 0.149509 11 H 0.139540 12 H 0.126003 13 H 0.149509 14 H 0.139540 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 -0.043322 11 H -0.031002 12 H -0.002490 13 H -0.043322 14 H -0.031002 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= 2.185566729819D+02 E-N=-9.769027982726D+02 KE= 2.310702761212D+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 --- -12.5841 -7.8920 -5.0191 -0.0005 0.0004 0.0006 Low frequencies --- 188.8677 300.9332 480.9862 Diagonal vibrational polarizability: 0.9963876 1.1419992 3.9886297 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 -- 188.8677 300.9328 480.9862 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 0.29 0.28 -0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.06 -0.03 -0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 13 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.2825 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 0.31 0.07 -0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 11 1 -0.13 -0.05 0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 12 1 -0.01 0.01 0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 13 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 14 1 -0.13 0.05 -0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 7 8 9 A A A Frequencies -- 765.3084 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 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 11 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 12 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 13 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 14 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 10 11 12 A A A Frequencies -- 938.1550 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 0.13 -0.16 0.03 -0.05 0.12 0.04 0.02 -0.08 0.01 11 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 -0.01 0.08 0.05 12 1 0.23 0.15 -0.05 -0.42 0.11 0.11 -0.06 -0.09 -0.43 13 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 -0.02 -0.08 0.01 14 1 0.33 -0.34 0.04 -0.11 0.19 0.02 0.01 0.08 0.05 13 14 15 A A A Frequencies -- 989.2987 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 -0.06 0.04 0.00 -0.09 -0.21 0.02 0.48 0.12 0.09 11 1 0.01 -0.03 -0.02 -0.26 0.19 0.26 -0.28 -0.02 0.29 12 1 -0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 13 1 -0.06 -0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 14 1 0.01 0.03 0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0676 1182.6044 1201.2277 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 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 11 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 12 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 13 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 14 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4995 1280.9396 1369.8436 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 -0.06 0.07 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 11 1 -0.05 -0.12 -0.02 0.27 0.42 0.00 -0.23 -0.39 -0.03 12 1 0.53 -0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 0.04 13 1 0.06 0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 14 1 0.05 -0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 -0.03 22 23 24 A A A Frequencies -- 1379.3865 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 0.26 -0.59 -0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 11 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 12 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 13 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 14 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0469 1510.5983 1659.5595 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 0.42 0.24 -0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 11 1 -0.16 0.10 0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 12 1 0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 13 1 -0.42 0.24 -0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 14 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.3719 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 63.0373 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 0.07 0.01 -0.01 0.10 0.02 0.69 -0.09 -0.01 -0.68 11 1 -0.12 -0.03 0.11 0.04 -0.03 0.04 0.13 -0.08 0.09 12 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.07 0.01 -0.01 0.10 -0.02 -0.69 0.09 -0.01 -0.68 14 1 0.12 -0.03 0.11 0.04 0.03 -0.04 -0.13 -0.08 0.09 31 32 33 A A A Frequencies -- 3075.6893 3075.9930 3166.1148 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0877 6.0541 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 0.03 0.01 0.16 0.02 0.01 0.05 0.00 0.00 0.00 11 1 0.52 -0.33 0.29 -0.54 0.35 -0.29 0.02 -0.01 0.01 12 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 13 1 -0.03 0.01 0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 14 1 -0.52 -0.33 0.29 -0.54 -0.35 0.29 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3173.1956 3187.6824 3197.0555 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6160 IR Inten -- 7.3238 58.2700 23.5471 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.03 -0.02 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 12 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 -- 357.04786 358.01949 674.99596 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 0.328477D-43 -43.483495 -100.124448 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 0.058383 Vib (Bot) 2 0.631626D+00 -0.199540 -0.459458 Vib (Bot) 3 0.347422D+00 -0.459143 -1.057216 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 0.266643 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 -0.000000256 -0.000001572 0.000001330 2 6 -0.000000247 0.000001572 -0.000001321 3 6 -0.000001292 -0.000000818 0.000004942 4 6 0.000003335 -0.000007663 -0.000007382 5 6 0.000003244 0.000007651 0.000007444 6 6 -0.000001263 0.000000835 -0.000004967 7 1 0.000000139 -0.000000186 0.000001522 8 1 0.000000141 0.000000179 -0.000001519 9 1 -0.000000459 0.000000254 -0.000001924 10 1 0.000000284 -0.000000814 -0.000003013 11 1 -0.000001729 0.000000174 0.000002606 12 1 -0.000000453 -0.000000263 0.000001921 13 1 0.000000306 0.000000819 0.000002958 14 1 -0.000001751 -0.000000169 -0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007663 RMS 0.000002939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005189 RMS 0.000001361 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= 56.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027525 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 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R10 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R11 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R12 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R13 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 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 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A12 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A13 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A14 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 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 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A18 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A19 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A20 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 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 -1.58610 0.00000 0.00000 0.00044 0.00044 -1.58566 D15 2.67372 0.00000 0.00000 0.00038 0.00038 2.67410 D16 -2.68591 0.00000 0.00000 0.00036 0.00036 -2.68555 D17 1.48670 0.00000 0.00000 0.00041 0.00041 1.48711 D18 -0.53667 0.00000 0.00000 0.00035 0.00035 -0.53632 D19 -0.73593 0.00000 0.00000 -0.00056 -0.00056 -0.73648 D20 -2.89419 0.00000 0.00000 -0.00055 -0.00055 -2.89474 D21 1.36343 0.00000 0.00000 -0.00059 -0.00059 1.36283 D22 1.36343 0.00000 0.00000 -0.00059 -0.00059 1.36283 D23 -0.79483 0.00000 0.00000 -0.00059 -0.00059 -0.79542 D24 -2.82040 0.00000 0.00000 -0.00063 -0.00063 -2.82103 D25 -2.89419 0.00000 0.00000 -0.00055 -0.00055 -2.89474 D26 1.23074 0.00000 0.00000 -0.00055 -0.00055 1.23019 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 2.67372 0.00000 0.00000 0.00038 0.00038 2.67410 D31 -0.53667 0.00000 0.00000 0.00035 0.00035 -0.53632 D32 -1.58610 0.00000 0.00000 0.00044 0.00044 -1.58566 D33 1.48670 0.00000 0.00000 0.00041 0.00041 1.48711 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-7.045128D-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) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -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) 108.429 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.859 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5346 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9431 -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) 109.9431 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5346 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.859 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.429 -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) -90.8768 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 153.1929 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8913 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) 85.1815 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) -30.7488 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.1657 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) -165.8248 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) 78.1186 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 78.1186 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5405 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) -161.5971 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -165.8248 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) 70.5161 -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) 153.1929 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) -30.7488 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) -90.8768 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) 85.1815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C6H8|PTH115|05-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2516463704,-0.7247485725,-0.1184 332933|C,1.2525388224,0.7232054782,0.1185119968|C,0.1064634362,1.42345 03281,0.0925716078|C,-1.2030406097,0.7369794672,-0.2251280781|C,-1.203 9791907,-0.735459336,0.2249859874|C,0.1046960431,-1.4235632411,-0.0925 95684|H,2.2020794974,-1.2228981793,-0.2966060086|H,2.2035765838,1.2201 691457,0.2967701579|H,0.1092299906,2.5020384719,0.2344887988|H,-1.3692 783534,0.7898387036,-1.3148880189|H,-2.045851729,-1.2664749432,-0.2346 748406|H,0.1061298184,-2.5021540208,-0.23451246|H,-1.3703811987,-0.788 1111857,1.3147310026|H,-2.0442914809,1.2690448839,0.2344568322||Versio 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:58:15 2018.