Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6096. 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 12-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PT FBUT2.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafine --------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.73907 0.55984 C 0. 1.52754 -0.49913 H 0. 1.18906 1.53624 H 0. 1.14883 -1.50329 H 0. 2.5956 -0.39722 C 0. -0.73907 0.55984 C 0. -1.52754 -0.49913 H 0. -1.18906 1.53624 H 0. -2.5956 -0.39722 H 0. -1.14883 -1.50329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 estimate D2E/DX2 ! ! R2 R(1,3) 1.0751 estimate D2E/DX2 ! ! R3 R(1,6) 1.4781 estimate D2E/DX2 ! ! R4 R(2,4) 1.0732 estimate D2E/DX2 ! ! R5 R(2,5) 1.0729 estimate D2E/DX2 ! ! R6 R(6,7) 1.3203 estimate D2E/DX2 ! ! R7 R(6,8) 1.0751 estimate D2E/DX2 ! ! R8 R(7,9) 1.0729 estimate D2E/DX2 ! ! R9 R(7,10) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.5865 estimate D2E/DX2 ! ! A2 A(2,1,6) 126.6701 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.7434 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.6663 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.2198 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.1139 estimate D2E/DX2 ! ! A7 A(1,6,7) 126.6701 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.7434 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.5865 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.2198 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.6663 estimate D2E/DX2 ! ! A12 A(9,7,10) 116.1139 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.739065 0.559839 2 6 0 0.000000 1.527536 -0.499128 3 1 0 0.000000 1.189055 1.536240 4 1 0 0.000000 1.148825 -1.503287 5 1 0 0.000000 2.595595 -0.397220 6 6 0 0.000000 -0.739065 0.559839 7 6 0 0.000000 -1.527536 -0.499128 8 1 0 0.000000 -1.189055 1.536240 9 1 0 0.000000 -2.595595 -0.397220 10 1 0 0.000000 -1.148825 -1.503287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 H 1.075105 2.063321 0.000000 4 H 2.103424 1.073200 3.039793 0.000000 5 H 2.088699 1.072910 2.390946 1.821134 0.000000 6 C 1.478130 2.501778 2.161251 2.796537 3.469282 7 C 2.501778 3.055072 3.394494 2.858539 4.124390 8 H 2.161251 3.394494 2.378110 3.834633 4.249923 9 H 3.469282 4.124390 4.249923 3.904365 5.191190 10 H 2.796537 2.858539 3.834633 2.297650 3.904365 6 7 8 9 10 6 C 0.000000 7 C 1.320264 0.000000 8 H 1.075105 2.063321 0.000000 9 H 2.088699 1.072910 2.390946 0.000000 10 H 2.103424 1.073200 3.039793 1.821134 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.739065 0.559839 2 6 0 0.000000 1.527536 -0.499128 3 1 0 0.000000 1.189055 1.536240 4 1 0 0.000000 1.148825 -1.503287 5 1 0 0.000000 2.595595 -0.397220 6 6 0 0.000000 -0.739065 0.559839 7 6 0 0.000000 -1.527536 -0.499128 8 1 0 0.000000 -1.189055 1.536240 9 1 0 0.000000 -2.595595 -0.397220 10 1 0 0.000000 -1.148825 -1.503287 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8573984 5.7299372 4.5398194 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4845876334 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 2.66D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 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. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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) = -155.984281575 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18723 -10.18693 -10.17677 -10.17677 -0.80215 Alpha occ. eigenvalues -- -0.72982 -0.61879 -0.52949 -0.49157 -0.43959 Alpha occ. eigenvalues -- -0.41901 -0.36269 -0.34539 -0.31899 -0.23010 Alpha virt. eigenvalues -- -0.02526 0.10006 0.10577 0.11890 0.15661 Alpha virt. eigenvalues -- 0.19824 0.20587 0.21389 0.31346 0.34189 Alpha virt. eigenvalues -- 0.43754 0.46350 0.52564 0.53723 0.58742 Alpha virt. eigenvalues -- 0.59517 0.62658 0.64364 0.68856 0.69486 Alpha virt. eigenvalues -- 0.69973 0.84064 0.86865 0.89113 0.90489 Alpha virt. eigenvalues -- 0.94725 0.96121 1.00006 1.05923 1.08516 Alpha virt. eigenvalues -- 1.19100 1.24763 1.34522 1.45556 1.49095 Alpha virt. eigenvalues -- 1.52407 1.65276 1.75743 1.77602 1.89760 Alpha virt. eigenvalues -- 1.98314 2.02255 2.12124 2.17014 2.24249 Alpha virt. eigenvalues -- 2.27657 2.29996 2.55965 2.56342 2.57974 Alpha virt. eigenvalues -- 2.64806 2.88285 3.10459 4.07874 4.15984 Alpha virt. eigenvalues -- 4.20230 4.48695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.740397 0.664402 0.366044 -0.030532 -0.020075 0.446968 2 C 0.664402 5.047960 -0.060518 0.365433 0.365741 -0.037734 3 H 0.366044 -0.060518 0.616137 0.006621 -0.009152 -0.044861 4 H -0.030532 0.365433 0.006621 0.567723 -0.044956 -0.014287 5 H -0.020075 0.365741 -0.009152 -0.044956 0.560321 0.004836 6 C 0.446968 -0.037734 -0.044861 -0.014287 0.004836 4.740397 7 C -0.037734 -0.023453 0.007016 0.005826 0.000100 0.664402 8 H -0.044861 0.007016 -0.007058 0.000030 -0.000185 0.366044 9 H 0.004836 0.000100 -0.000185 -0.000123 0.000002 -0.020075 10 H -0.014287 0.005826 0.000030 0.003751 -0.000123 -0.030532 7 8 9 10 1 C -0.037734 -0.044861 0.004836 -0.014287 2 C -0.023453 0.007016 0.000100 0.005826 3 H 0.007016 -0.007058 -0.000185 0.000030 4 H 0.005826 0.000030 -0.000123 0.003751 5 H 0.000100 -0.000185 0.000002 -0.000123 6 C 0.664402 0.366044 -0.020075 -0.030532 7 C 5.047960 -0.060518 0.365741 0.365433 8 H -0.060518 0.616137 -0.009152 0.006621 9 H 0.365741 -0.009152 0.560321 -0.044956 10 H 0.365433 0.006621 -0.044956 0.567723 Mulliken charges: 1 1 C -0.075157 2 C -0.334773 3 H 0.125926 4 H 0.140514 5 H 0.143490 6 C -0.075157 7 C -0.334773 8 H 0.125926 9 H 0.143490 10 H 0.140514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050769 2 C -0.050769 6 C 0.050769 7 C -0.050769 Electronic spatial extent (au): = 303.4678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0922 Tot= 0.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7078 YY= -22.7654 ZZ= -22.4258 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4081 YY= 1.5343 ZZ= 1.8738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3472 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1999 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0938 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.5698 YYYY= -259.5216 ZZZZ= -93.8059 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.6623 XXZZ= -22.5332 YYZZ= -62.7046 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054845876334D+02 E-N=-5.715958520638D+02 KE= 1.546158728064D+02 Symmetry A1 KE= 7.622474178608D+01 Symmetry A2 KE= 2.272753594161D+00 Symmetry B1 KE= 1.973667690489D+00 Symmetry B2 KE= 7.414470973565D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.020039412 0.008922409 2 6 0.000000000 0.009085481 -0.009314614 3 1 0.000000000 0.004500576 0.009202198 4 1 0.000000000 -0.003647034 -0.009568668 5 1 0.000000000 0.009645417 0.000758675 6 6 0.000000000 0.020039412 0.008922409 7 6 0.000000000 -0.009085481 -0.009314614 8 1 0.000000000 -0.004500576 0.009202198 9 1 0.000000000 -0.009645417 0.000758675 10 1 0.000000000 0.003647034 -0.009568668 ------------------------------------------------------------------- Cartesian Forces: Max 0.020039412 RMS 0.007974547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023545703 RMS 0.007229304 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01055 0.02135 0.02135 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34785 0.36592 0.36592 0.36829 0.36829 Eigenvalues --- 0.36865 0.36865 0.61866 0.61866 RFO step: Lambda=-3.45894553D-03 EMin= 1.05524561D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02459705 RMS(Int)= 0.00004080 Iteration 2 RMS(Cart)= 0.00014517 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.65D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49494 0.02355 0.00000 0.03785 0.03785 2.53279 R2 2.03165 0.01024 0.00000 0.02772 0.02772 2.05938 R3 2.79326 -0.00045 0.00000 -0.00130 -0.00130 2.79197 R4 2.02805 0.01024 0.00000 0.02755 0.02755 2.05560 R5 2.02751 0.00967 0.00000 0.02600 0.02600 2.05350 R6 2.49494 0.02355 0.00000 0.03785 0.03785 2.53279 R7 2.03165 0.01024 0.00000 0.02772 0.02772 2.05938 R8 2.02751 0.00967 0.00000 0.02600 0.02600 2.05350 R9 2.02805 0.01024 0.00000 0.02755 0.02755 2.05560 A1 2.06973 -0.00109 0.00000 -0.00526 -0.00526 2.06447 A2 2.21081 0.00169 0.00000 0.00758 0.00758 2.21839 A3 2.00265 -0.00061 0.00000 -0.00233 -0.00233 2.00032 A4 2.14093 -0.00016 0.00000 -0.00096 -0.00096 2.13997 A5 2.11568 0.00024 0.00000 0.00148 0.00148 2.11716 A6 2.02657 -0.00008 0.00000 -0.00052 -0.00052 2.02605 A7 2.21081 0.00169 0.00000 0.00758 0.00758 2.21839 A8 2.00265 -0.00061 0.00000 -0.00233 -0.00233 2.00032 A9 2.06973 -0.00109 0.00000 -0.00526 -0.00526 2.06447 A10 2.11568 0.00024 0.00000 0.00148 0.00148 2.11716 A11 2.14093 -0.00016 0.00000 -0.00096 -0.00096 2.13997 A12 2.02657 -0.00008 0.00000 -0.00052 -0.00052 2.02605 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023546 0.000015 NO RMS Force 0.007229 0.000010 NO Maximum Displacement 0.061966 0.000060 NO RMS Displacement 0.024674 0.000040 NO Predicted change in Energy=-1.742376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.738722 0.564592 2 6 0 0.000000 1.547282 -0.504340 3 1 0 0.000000 1.192550 1.555375 4 1 0 0.000000 1.170173 -1.524657 5 1 0 0.000000 2.628386 -0.394526 6 6 0 0.000000 -0.738722 0.564592 7 6 0 0.000000 -1.547282 -0.504340 8 1 0 0.000000 -1.192550 1.555375 9 1 0 0.000000 -2.628386 -0.394526 10 1 0 0.000000 -1.170173 -1.524657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340292 0.000000 3 H 1.089776 2.090039 0.000000 4 H 2.133333 1.087776 3.080114 0.000000 5 H 2.119135 1.086667 2.421516 1.844880 0.000000 6 C 1.477445 2.523575 2.170591 2.829990 3.501046 7 C 2.523575 3.094563 3.427697 2.902689 4.177111 8 H 2.170591 3.427697 2.385100 3.881889 4.289716 9 H 3.501046 4.177111 4.289716 3.963111 5.256771 10 H 2.829990 2.902689 3.881889 2.340346 3.963111 6 7 8 9 10 6 C 0.000000 7 C 1.340292 0.000000 8 H 1.089776 2.090039 0.000000 9 H 2.119135 1.086667 2.421516 0.000000 10 H 2.133333 1.087776 3.080114 1.844880 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.738722 0.564745 2 6 0 0.000000 1.547282 -0.504187 3 1 0 0.000000 1.192550 1.555529 4 1 0 0.000000 1.170173 -1.524504 5 1 0 0.000000 2.628386 -0.394372 6 6 0 0.000000 -0.738722 0.564745 7 6 0 0.000000 -1.547282 -0.504187 8 1 0 0.000000 -1.192550 1.555529 9 1 0 0.000000 -2.628386 -0.394372 10 1 0 0.000000 -1.170173 -1.524504 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3952618 5.6086804 4.4437655 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3282640231 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 2.90D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=4448754. 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) = -155.985919362 A.U. after 11 cycles NFock= 11 Conv=0.93D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.003390753 -0.000714822 2 6 0.000000000 0.000427932 0.000354314 3 1 0.000000000 0.000452120 -0.000416769 4 1 0.000000000 -0.000215000 0.000475395 5 1 0.000000000 -0.000528264 0.000301883 6 6 0.000000000 0.003390753 -0.000714822 7 6 0.000000000 -0.000427932 0.000354314 8 1 0.000000000 -0.000452120 -0.000416769 9 1 0.000000000 0.000528264 0.000301883 10 1 0.000000000 0.000215000 0.000475395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390753 RMS 0.000942952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003253965 RMS 0.000702399 Search for a local minimum. Step number 2 out of a maximum of 43 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= -1.64D-03 DEPred=-1.74D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 5.0454D-01 2.5913D-01 Trust test= 9.40D-01 RLast= 8.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02133 0.02133 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.15934 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21901 0.22000 Eigenvalues --- 0.33502 0.36592 0.36651 0.36829 0.36843 Eigenvalues --- 0.36865 0.38700 0.61866 0.64278 RFO step: Lambda=-4.34791141D-05 EMin= 1.05524561D-02 Quartic linear search produced a step of -0.03669. Iteration 1 RMS(Cart)= 0.00274860 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.46D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53279 -0.00109 -0.00139 0.00012 -0.00127 2.53152 R2 2.05938 -0.00019 -0.00102 0.00081 -0.00021 2.05917 R3 2.79197 -0.00325 0.00005 -0.00907 -0.00902 2.78294 R4 2.05560 -0.00037 -0.00101 0.00033 -0.00068 2.05492 R5 2.05350 -0.00050 -0.00095 -0.00006 -0.00102 2.05249 R6 2.53279 -0.00109 -0.00139 0.00012 -0.00127 2.53152 R7 2.05938 -0.00019 -0.00102 0.00081 -0.00021 2.05917 R8 2.05350 -0.00050 -0.00095 -0.00006 -0.00102 2.05249 R9 2.05560 -0.00037 -0.00101 0.00033 -0.00068 2.05492 A1 2.06447 -0.00076 0.00019 -0.00454 -0.00435 2.06012 A2 2.21839 0.00031 -0.00028 0.00170 0.00142 2.21982 A3 2.00032 0.00045 0.00009 0.00284 0.00292 2.00325 A4 2.13997 -0.00026 0.00004 -0.00161 -0.00157 2.13840 A5 2.11716 -0.00023 -0.00005 -0.00134 -0.00139 2.11577 A6 2.02605 0.00049 0.00002 0.00295 0.00296 2.02902 A7 2.21839 0.00031 -0.00028 0.00170 0.00142 2.21982 A8 2.00032 0.00045 0.00009 0.00284 0.00292 2.00325 A9 2.06447 -0.00076 0.00019 -0.00454 -0.00435 2.06012 A10 2.11716 -0.00023 -0.00005 -0.00134 -0.00139 2.11577 A11 2.13997 -0.00026 0.00004 -0.00161 -0.00157 2.13840 A12 2.02605 0.00049 0.00002 0.00295 0.00296 2.02902 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003254 0.000015 NO RMS Force 0.000702 0.000010 NO Maximum Displacement 0.006181 0.000060 NO RMS Displacement 0.002750 0.000040 NO Predicted change in Energy=-2.404092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736335 0.563190 2 6 0 0.000000 1.546009 -0.504055 3 1 0 0.000000 1.193012 1.552544 4 1 0 0.000000 1.168871 -1.523979 5 1 0 0.000000 2.626265 -0.391255 6 6 0 0.000000 -0.736335 0.563190 7 6 0 0.000000 -1.546009 -0.504055 8 1 0 0.000000 -1.193012 1.552544 9 1 0 0.000000 -2.626265 -0.391255 10 1 0 0.000000 -1.168871 -1.523979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339621 0.000000 3 H 1.089667 2.086673 0.000000 4 H 2.131517 1.087418 3.076618 0.000000 5 H 2.117263 1.086129 2.415071 1.845823 0.000000 6 C 1.472669 2.519544 2.168225 2.825966 3.495431 7 C 2.519544 3.092017 3.425176 2.900140 4.173798 8 H 2.168225 3.425176 2.386023 3.878593 4.285467 9 H 3.495431 4.173798 4.285467 3.960570 5.252529 10 H 2.825966 2.900140 3.878593 2.337742 3.960570 6 7 8 9 10 6 C 0.000000 7 C 1.339621 0.000000 8 H 1.089667 2.086673 0.000000 9 H 2.117263 1.086129 2.415071 0.000000 10 H 2.131517 1.087418 3.076618 1.845823 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736335 0.563716 2 6 0 0.000000 1.546009 -0.503530 3 1 0 0.000000 1.193012 1.553069 4 1 0 0.000000 1.168871 -1.523454 5 1 0 0.000000 2.626265 -0.390729 6 6 0 0.000000 -0.736335 0.563716 7 6 0 0.000000 -1.546009 -0.503530 8 1 0 0.000000 -1.193012 1.553069 9 1 0 0.000000 -2.626265 -0.390729 10 1 0 0.000000 -1.168871 -1.523454 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4600189 5.6214961 4.4546035 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4449786512 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 2.87D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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) = -155.985948745 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000985067 0.000136957 2 6 0.000000000 0.000465999 -0.000229138 3 1 0.000000000 0.000195505 -0.000131102 4 1 0.000000000 -0.000024448 0.000136641 5 1 0.000000000 -0.000186352 0.000086642 6 6 0.000000000 0.000985067 0.000136957 7 6 0.000000000 -0.000465999 -0.000229138 8 1 0.000000000 -0.000195505 -0.000131102 9 1 0.000000000 0.000186352 0.000086642 10 1 0.000000000 0.000024448 0.000136641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985067 RMS 0.000302841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534363 RMS 0.000161450 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.94D-05 DEPred=-2.40D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 5.0454D-01 3.9465D-02 Trust test= 1.22D+00 RLast= 1.32D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01055 0.02129 0.02129 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.12950 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16084 0.21222 0.22000 Eigenvalues --- 0.32878 0.36592 0.36699 0.36829 0.36854 Eigenvalues --- 0.36865 0.36926 0.61866 0.66789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.04398030D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27711 -0.27711 Iteration 1 RMS(Cart)= 0.00188428 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.93D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53152 0.00016 -0.00035 0.00078 0.00043 2.53195 R2 2.05917 -0.00004 -0.00006 0.00002 -0.00004 2.05914 R3 2.78294 -0.00053 -0.00250 0.00013 -0.00237 2.78057 R4 2.05492 -0.00012 -0.00019 -0.00016 -0.00034 2.05458 R5 2.05249 -0.00018 -0.00028 -0.00028 -0.00056 2.05193 R6 2.53152 0.00016 -0.00035 0.00078 0.00043 2.53195 R7 2.05917 -0.00004 -0.00006 0.00002 -0.00004 2.05914 R8 2.05249 -0.00018 -0.00028 -0.00028 -0.00056 2.05193 R9 2.05492 -0.00012 -0.00019 -0.00016 -0.00034 2.05458 A1 2.06012 -0.00035 -0.00120 -0.00158 -0.00279 2.05733 A2 2.21982 0.00023 0.00039 0.00101 0.00141 2.22122 A3 2.00325 0.00013 0.00081 0.00057 0.00138 2.00463 A4 2.13840 -0.00002 -0.00044 0.00017 -0.00026 2.13813 A5 2.11577 -0.00010 -0.00039 -0.00044 -0.00083 2.11494 A6 2.02902 0.00012 0.00082 0.00027 0.00109 2.03011 A7 2.21982 0.00023 0.00039 0.00101 0.00141 2.22122 A8 2.00325 0.00013 0.00081 0.00057 0.00138 2.00463 A9 2.06012 -0.00035 -0.00120 -0.00158 -0.00279 2.05733 A10 2.11577 -0.00010 -0.00039 -0.00044 -0.00083 2.11494 A11 2.13840 -0.00002 -0.00044 0.00017 -0.00026 2.13813 A12 2.02902 0.00012 0.00082 0.00027 0.00109 2.03011 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000534 0.000015 NO RMS Force 0.000161 0.000010 NO Maximum Displacement 0.004673 0.000060 NO RMS Displacement 0.001884 0.000040 NO Predicted change in Energy=-2.534842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735708 0.562319 2 6 0 0.000000 1.547020 -0.503967 3 1 0 0.000000 1.193744 1.551023 4 1 0 0.000000 1.171111 -1.524150 5 1 0 0.000000 2.626725 -0.388782 6 6 0 0.000000 -0.735708 0.562319 7 6 0 0.000000 -1.547020 -0.503967 8 1 0 0.000000 -1.193744 1.551023 9 1 0 0.000000 -2.626725 -0.388782 10 1 0 0.000000 -1.171111 -1.524150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339848 0.000000 3 H 1.089648 2.085135 0.000000 4 H 2.131415 1.087236 3.075256 0.000000 5 H 2.116728 1.085832 2.411696 1.846043 0.000000 6 C 1.471416 2.519486 2.168023 2.826537 3.494360 7 C 2.519486 3.094040 3.425605 2.903275 4.175334 8 H 2.168023 3.425605 2.387489 3.879333 4.284721 9 H 3.494360 4.175334 4.284721 3.963914 5.253450 10 H 2.826537 2.903275 3.879333 2.342221 3.963914 6 7 8 9 10 6 C 0.000000 7 C 1.339848 0.000000 8 H 1.089648 2.085135 0.000000 9 H 2.116728 1.085832 2.411696 0.000000 10 H 2.131415 1.087236 3.075256 1.846043 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735708 0.563105 2 6 0 0.000000 1.547020 -0.503180 3 1 0 0.000000 1.193744 1.551809 4 1 0 0.000000 1.171111 -1.523364 5 1 0 0.000000 2.626725 -0.387996 6 6 0 0.000000 -0.735708 0.563105 7 6 0 0.000000 -1.547020 -0.503180 8 1 0 0.000000 -1.193744 1.551809 9 1 0 0.000000 -2.626725 -0.387996 10 1 0 0.000000 -1.171111 -1.523364 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4943318 5.6170048 4.4532576 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4504312330 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 2.87D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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) = -155.985951280 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000029439 0.000076193 2 6 0.000000000 0.000008453 -0.000086958 3 1 0.000000000 -0.000002088 0.000005190 4 1 0.000000000 -0.000000022 -0.000015537 5 1 0.000000000 0.000002531 0.000021112 6 6 0.000000000 0.000029439 0.000076193 7 6 0.000000000 -0.000008453 -0.000086958 8 1 0.000000000 0.000002088 0.000005190 9 1 0.000000000 -0.000002531 0.000021112 10 1 0.000000000 0.000000022 -0.000015537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086958 RMS 0.000031654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071404 RMS 0.000022752 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.53D-06 DEPred=-2.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-03 DXNew= 5.0454D-01 1.7517D-02 Trust test= 1.00D+00 RLast= 5.84D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02127 0.02127 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.12635 0.16000 0.16000 Eigenvalues --- 0.16000 0.16082 0.16178 0.21865 0.22000 Eigenvalues --- 0.32279 0.36592 0.36662 0.36829 0.36858 Eigenvalues --- 0.36865 0.37756 0.61866 0.65206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82840210D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00232 -0.00370 0.00137 Iteration 1 RMS(Cart)= 0.00012104 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.59D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53195 0.00007 0.00000 0.00011 0.00012 2.53206 R2 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R3 2.78057 -0.00002 0.00001 -0.00010 -0.00010 2.78048 R4 2.05458 0.00001 0.00000 0.00003 0.00004 2.05461 R5 2.05193 0.00000 0.00000 0.00001 0.00001 2.05193 R6 2.53195 0.00007 0.00000 0.00011 0.00012 2.53206 R7 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R8 2.05193 0.00000 0.00000 0.00001 0.00001 2.05193 R9 2.05458 0.00001 0.00000 0.00003 0.00004 2.05461 A1 2.05733 0.00002 0.00000 0.00006 0.00006 2.05739 A2 2.22122 -0.00003 0.00000 -0.00012 -0.00012 2.22110 A3 2.00463 0.00001 0.00000 0.00006 0.00006 2.00469 A4 2.13813 0.00002 0.00000 0.00013 0.00013 2.13826 A5 2.11494 -0.00003 0.00000 -0.00021 -0.00021 2.11473 A6 2.03011 0.00001 0.00000 0.00008 0.00008 2.03019 A7 2.22122 -0.00003 0.00000 -0.00012 -0.00012 2.22110 A8 2.00463 0.00001 0.00000 0.00006 0.00006 2.00469 A9 2.05733 0.00002 0.00000 0.00006 0.00006 2.05739 A10 2.11494 -0.00003 0.00000 -0.00021 -0.00021 2.11473 A11 2.13813 0.00002 0.00000 0.00013 0.00013 2.13826 A12 2.03011 0.00001 0.00000 0.00008 0.00008 2.03019 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000071 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000236 0.000060 NO RMS Displacement 0.000121 0.000040 NO Predicted change in Energy=-2.571384D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735682 0.562397 2 6 0 0.000000 1.546902 -0.504036 3 1 0 0.000000 1.193780 1.551078 4 1 0 0.000000 1.170995 -1.524240 5 1 0 0.000000 2.626600 -0.388755 6 6 0 0.000000 -0.735682 0.562397 7 6 0 0.000000 -1.546902 -0.504036 8 1 0 0.000000 -1.193780 1.551078 9 1 0 0.000000 -2.626600 -0.388755 10 1 0 0.000000 -1.170995 -1.524240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339910 0.000000 3 H 1.089653 2.085232 0.000000 4 H 2.131561 1.087254 3.075403 0.000000 5 H 2.116663 1.085835 2.411624 1.846108 0.000000 6 C 1.471365 2.519419 2.168021 2.826565 3.494229 7 C 2.519419 3.093804 3.425614 2.903064 4.175094 8 H 2.168021 3.425614 2.387560 3.879400 4.284654 9 H 3.494229 4.175094 4.284654 3.963717 5.253200 10 H 2.826565 2.903064 3.879400 2.341989 3.963717 6 7 8 9 10 6 C 0.000000 7 C 1.339910 0.000000 8 H 1.089653 2.085232 0.000000 9 H 2.116663 1.085835 2.411624 0.000000 10 H 2.131561 1.087254 3.075403 1.846108 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735682 0.563181 2 6 0 0.000000 1.546902 -0.503253 3 1 0 0.000000 1.193780 1.551862 4 1 0 0.000000 1.170995 -1.523457 5 1 0 0.000000 2.626600 -0.387972 6 6 0 0.000000 -0.735682 0.563181 7 6 0 0.000000 -1.546902 -0.503253 8 1 0 0.000000 -1.193780 1.551862 9 1 0 0.000000 -2.626600 -0.387972 10 1 0 0.000000 -1.170995 -1.523457 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4900833 5.6177131 4.4535204 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4503433299 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 2.87D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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) = -155.985951308 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000012261 0.000011342 2 6 0.000000000 -0.000002802 -0.000016711 3 1 0.000000000 0.000001516 -0.000003255 4 1 0.000000000 0.000001612 0.000004085 5 1 0.000000000 0.000003644 0.000004539 6 6 0.000000000 -0.000012261 0.000011342 7 6 0.000000000 0.000002802 -0.000016711 8 1 0.000000000 -0.000001516 -0.000003255 9 1 0.000000000 -0.000003644 0.000004539 10 1 0.000000000 -0.000001612 0.000004085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016711 RMS 0.000006492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016231 RMS 0.000004283 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.78D-08 DEPred=-2.57D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.68D-04 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01055 0.02127 0.02127 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.11836 0.15313 0.16000 Eigenvalues --- 0.16000 0.16000 0.16091 0.21152 0.22000 Eigenvalues --- 0.35165 0.36592 0.36653 0.36829 0.36865 Eigenvalues --- 0.37135 0.39116 0.61866 0.62628 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: 1.08043 -0.06646 -0.02063 0.00667 Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.79D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53206 0.00001 0.00002 -0.00001 0.00002 2.53208 R2 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R3 2.78048 0.00002 0.00002 0.00002 0.00004 2.78052 R4 2.05461 0.00000 0.00000 -0.00001 -0.00001 2.05460 R5 2.05193 0.00000 0.00000 0.00001 0.00001 2.05194 R6 2.53206 0.00001 0.00002 -0.00001 0.00002 2.53208 R7 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R8 2.05193 0.00000 0.00000 0.00001 0.00001 2.05194 R9 2.05461 0.00000 0.00000 -0.00001 -0.00001 2.05460 A1 2.05739 0.00000 -0.00001 -0.00001 -0.00001 2.05738 A2 2.22110 0.00000 0.00000 -0.00001 -0.00001 2.22109 A3 2.00469 0.00000 0.00000 0.00002 0.00002 2.00471 A4 2.13826 0.00000 0.00002 0.00001 0.00002 2.13828 A5 2.11473 -0.00001 -0.00002 -0.00003 -0.00005 2.11469 A6 2.03019 0.00000 0.00000 0.00002 0.00002 2.03022 A7 2.22110 0.00000 0.00000 -0.00001 -0.00001 2.22109 A8 2.00469 0.00000 0.00000 0.00002 0.00002 2.00471 A9 2.05739 0.00000 -0.00001 -0.00001 -0.00001 2.05738 A10 2.11473 -0.00001 -0.00002 -0.00003 -0.00005 2.11469 A11 2.13826 0.00000 0.00002 0.00001 0.00002 2.13828 A12 2.03019 0.00000 0.00000 0.00002 0.00002 2.03022 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000064 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-1.101058D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735693 0.562401 2 6 0 0.000000 1.546907 -0.504048 3 1 0 0.000000 1.193814 1.551068 4 1 0 0.000000 1.171014 -1.524250 5 1 0 0.000000 2.626607 -0.388727 6 6 0 0.000000 -0.735693 0.562401 7 6 0 0.000000 -1.546907 -0.504048 8 1 0 0.000000 -1.193814 1.551068 9 1 0 0.000000 -2.626607 -0.388727 10 1 0 0.000000 -1.171014 -1.524250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339918 0.000000 3 H 1.089649 2.085228 0.000000 4 H 2.131576 1.087248 3.075403 0.000000 5 H 2.116648 1.085841 2.411577 1.846121 0.000000 6 C 1.471387 2.519440 2.168054 2.826597 3.494239 7 C 2.519440 3.093813 3.425645 2.903086 4.175107 8 H 2.168054 3.425645 2.387627 3.879432 4.284673 9 H 3.494239 4.175107 4.284673 3.963753 5.253214 10 H 2.826597 2.903086 3.879432 2.342029 3.963753 6 7 8 9 10 6 C 0.000000 7 C 1.339918 0.000000 8 H 1.089649 2.085228 0.000000 9 H 2.116648 1.085841 2.411577 0.000000 10 H 2.131576 1.087248 3.075403 1.846121 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735693 0.563187 2 6 0 0.000000 1.546907 -0.503262 3 1 0 0.000000 1.193814 1.551854 4 1 0 0.000000 1.171014 -1.523464 5 1 0 0.000000 2.626607 -0.387942 6 6 0 0.000000 -0.735693 0.563187 7 6 0 0.000000 -1.546907 -0.503262 8 1 0 0.000000 -1.193814 1.551854 9 1 0 0.000000 -2.626607 -0.387942 10 1 0 0.000000 -1.171014 -1.523464 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4897771 5.6176472 4.4534658 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4497341449 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 2.87D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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) = -155.985951309 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000001870 -0.000000143 2 6 0.000000000 -0.000001009 -0.000000862 3 1 0.000000000 -0.000000046 -0.000000488 4 1 0.000000000 0.000000130 0.000000955 5 1 0.000000000 -0.000000022 0.000000538 6 6 0.000000000 -0.000001870 -0.000000143 7 6 0.000000000 0.000001009 -0.000000862 8 1 0.000000000 0.000000046 -0.000000488 9 1 0.000000000 0.000000022 0.000000538 10 1 0.000000000 -0.000000130 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001048 RMS 0.000000452 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.17D-09 DEPred=-1.10D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.05D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01055 0.02127 0.02127 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.11498 0.15046 0.16000 Eigenvalues --- 0.16000 0.16000 0.16126 0.20753 0.22000 Eigenvalues --- 0.35165 0.36509 0.36592 0.36829 0.36865 Eigenvalues --- 0.37420 0.37466 0.61866 0.64324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14339 -0.15419 0.00860 0.00326 -0.00107 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.87D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53208 0.00000 0.00000 0.00000 0.00000 2.53208 R2 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.78052 0.00000 0.00000 0.00000 0.00000 2.78052 R4 2.05460 0.00000 0.00000 0.00000 0.00000 2.05460 R5 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R6 2.53208 0.00000 0.00000 0.00000 0.00000 2.53208 R7 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R8 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R9 2.05460 0.00000 0.00000 0.00000 0.00000 2.05460 A1 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 A2 2.22109 0.00000 0.00000 0.00000 0.00000 2.22109 A3 2.00471 0.00000 0.00000 0.00000 0.00000 2.00472 A4 2.13828 0.00000 0.00000 0.00000 0.00000 2.13829 A5 2.11469 0.00000 0.00000 0.00000 0.00000 2.11468 A6 2.03022 0.00000 0.00000 0.00000 0.00000 2.03022 A7 2.22109 0.00000 0.00000 0.00000 0.00000 2.22109 A8 2.00471 0.00000 0.00000 0.00000 0.00000 2.00472 A9 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 A10 2.11469 0.00000 0.00000 0.00000 0.00000 2.11468 A11 2.13828 0.00000 0.00000 0.00000 0.00000 2.13829 A12 2.03022 0.00000 0.00000 0.00000 0.00000 2.03022 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.193159D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3399 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4714 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0858 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3399 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0896 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0858 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.2591 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.8617 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.5147 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.1626 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3228 -DE/DX = 0.0 ! ! A7 A(1,6,7) 127.2591 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.8617 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8792 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.1626 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.5147 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.3228 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735693 0.562401 2 6 0 0.000000 1.546907 -0.504048 3 1 0 0.000000 1.193814 1.551068 4 1 0 0.000000 1.171014 -1.524250 5 1 0 0.000000 2.626607 -0.388727 6 6 0 0.000000 -0.735693 0.562401 7 6 0 0.000000 -1.546907 -0.504048 8 1 0 0.000000 -1.193814 1.551068 9 1 0 0.000000 -2.626607 -0.388727 10 1 0 0.000000 -1.171014 -1.524250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339918 0.000000 3 H 1.089649 2.085228 0.000000 4 H 2.131576 1.087248 3.075403 0.000000 5 H 2.116648 1.085841 2.411577 1.846121 0.000000 6 C 1.471387 2.519440 2.168054 2.826597 3.494239 7 C 2.519440 3.093813 3.425645 2.903086 4.175107 8 H 2.168054 3.425645 2.387627 3.879432 4.284673 9 H 3.494239 4.175107 4.284673 3.963753 5.253214 10 H 2.826597 2.903086 3.879432 2.342029 3.963753 6 7 8 9 10 6 C 0.000000 7 C 1.339918 0.000000 8 H 1.089649 2.085228 0.000000 9 H 2.116648 1.085841 2.411577 0.000000 10 H 2.131576 1.087248 3.075403 1.846121 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735693 0.563187 2 6 0 0.000000 1.546907 -0.503262 3 1 0 0.000000 1.193814 1.551854 4 1 0 0.000000 1.171014 -1.523464 5 1 0 0.000000 2.626607 -0.387942 6 6 0 0.000000 -0.735693 0.563187 7 6 0 0.000000 -1.546907 -0.503262 8 1 0 0.000000 -1.193814 1.551854 9 1 0 0.000000 -2.626607 -0.387942 10 1 0 0.000000 -1.171014 -1.523464 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4897771 5.6176472 4.4534658 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18282 -10.18281 -0.79825 Alpha occ. eigenvalues -- -0.72472 -0.61822 -0.52662 -0.48756 -0.43655 Alpha occ. eigenvalues -- -0.41617 -0.35979 -0.34786 -0.31708 -0.22733 Alpha virt. eigenvalues -- -0.03014 0.09642 0.10083 0.11472 0.15316 Alpha virt. eigenvalues -- 0.19206 0.20165 0.21005 0.30619 0.34058 Alpha virt. eigenvalues -- 0.43252 0.46728 0.52744 0.53220 0.58677 Alpha virt. eigenvalues -- 0.59541 0.62691 0.64101 0.67720 0.68958 Alpha virt. eigenvalues -- 0.69326 0.83377 0.86035 0.88106 0.89353 Alpha virt. eigenvalues -- 0.93019 0.95614 0.98680 1.05511 1.07750 Alpha virt. eigenvalues -- 1.18333 1.23858 1.34036 1.45807 1.48271 Alpha virt. eigenvalues -- 1.52120 1.65585 1.75242 1.77711 1.87984 Alpha virt. eigenvalues -- 1.96075 2.00787 2.10517 2.16320 2.21994 Alpha virt. eigenvalues -- 2.25180 2.27873 2.54178 2.54996 2.55357 Alpha virt. eigenvalues -- 2.62113 2.86557 3.07909 4.06617 4.14858 Alpha virt. eigenvalues -- 4.20071 4.48263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753010 0.653696 0.364296 -0.030979 -0.020417 0.448155 2 C 0.653696 5.057222 -0.057726 0.364830 0.364742 -0.038764 3 H 0.364296 -0.057726 0.612881 0.006020 -0.008380 -0.043439 4 H -0.030979 0.364830 0.006020 0.566514 -0.043070 -0.012456 5 H -0.020417 0.364742 -0.008380 -0.043070 0.558536 0.004447 6 C 0.448155 -0.038764 -0.043439 -0.012456 0.004447 4.753010 7 C -0.038764 -0.021283 0.006462 0.005193 0.000081 0.653696 8 H -0.043439 0.006462 -0.006886 0.000017 -0.000167 0.364296 9 H 0.004447 0.000081 -0.000167 -0.000102 0.000001 -0.020417 10 H -0.012456 0.005193 0.000017 0.003284 -0.000102 -0.030979 7 8 9 10 1 C -0.038764 -0.043439 0.004447 -0.012456 2 C -0.021283 0.006462 0.000081 0.005193 3 H 0.006462 -0.006886 -0.000167 0.000017 4 H 0.005193 0.000017 -0.000102 0.003284 5 H 0.000081 -0.000167 0.000001 -0.000102 6 C 0.653696 0.364296 -0.020417 -0.030979 7 C 5.057222 -0.057726 0.364742 0.364830 8 H -0.057726 0.612881 -0.008380 0.006020 9 H 0.364742 -0.008380 0.558536 -0.043070 10 H 0.364830 0.006020 -0.043070 0.566514 Mulliken charges: 1 1 C -0.077549 2 C -0.334452 3 H 0.126922 4 H 0.140750 5 H 0.144328 6 C -0.077549 7 C -0.334452 8 H 0.126922 9 H 0.144328 10 H 0.140750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049373 2 C -0.049373 6 C 0.049373 7 C -0.049373 Electronic spatial extent (au): = 308.6276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0853 Tot= 0.0853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9022 YY= -22.7351 ZZ= -22.4611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5360 YY= 1.6310 ZZ= 1.9050 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2946 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2105 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1154 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9116 YYYY= -264.1698 ZZZZ= -95.2414 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1188 XXZZ= -23.0033 YYZZ= -64.1123 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044497341449D+02 E-N=-5.693494901153D+02 KE= 1.543941033003D+02 Symmetry A1 KE= 7.614271494038D+01 Symmetry A2 KE= 2.260685635688D+00 Symmetry B1 KE= 1.970297184676D+00 Symmetry B2 KE= 7.402040553952D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d)|C4H6|PTF11|12-Feb- 2014|0||# opt=tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafin e||Title Card Required||0,1|C,0.,0.7356933585,0.562401281|C,0.,1.54690 6636,-0.5040475333|H,0.,1.1938135451,1.5510679592|H,0.,1.171014433,-1. 5242500328|H,0.,2.6266069616,-0.3887273242|C,0.,-0.7356933585,0.562401 281|C,0.,-1.546906636,-0.5040475333|H,0.,-1.1938135451,1.5510679592|H, 0.,-2.6266069616,-0.3887273242|H,0.,-1.171014433,-1.5242500328||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-155.9859513|RMSD=3.811e-009|RMSF=6.7 02e-007|Dipole=0.,0.,0.0335645|Quadrupole=-2.628959,1.2126362,1.416322 8,0.,0.,0.|PG=C02V [SGV(C4H6)]||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 21:40:56 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=10,10=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.7356933585,0.562401281 C,0,0.,1.546906636,-0.5040475333 H,0,0.,1.1938135451,1.5510679592 H,0,0.,1.171014433,-1.5242500328 H,0,0.,2.6266069616,-0.3887273242 C,0,0.,-0.7356933585,0.562401281 C,0,0.,-1.546906636,-0.5040475333 H,0,0.,-1.1938135451,1.5510679592 H,0,0.,-2.6266069616,-0.3887273242 H,0,0.,-1.171014433,-1.5242500328 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3399 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4714 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0858 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3399 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0858 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8792 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 127.2591 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.8617 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 122.5147 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.1626 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 116.3228 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 127.2591 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 114.8617 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.8792 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.1626 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 122.5147 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 116.3228 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735693 0.562401 2 6 0 0.000000 1.546907 -0.504048 3 1 0 0.000000 1.193814 1.551068 4 1 0 0.000000 1.171014 -1.524250 5 1 0 0.000000 2.626607 -0.388727 6 6 0 0.000000 -0.735693 0.562401 7 6 0 0.000000 -1.546907 -0.504048 8 1 0 0.000000 -1.193814 1.551068 9 1 0 0.000000 -2.626607 -0.388727 10 1 0 0.000000 -1.171014 -1.524250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339918 0.000000 3 H 1.089649 2.085228 0.000000 4 H 2.131576 1.087248 3.075403 0.000000 5 H 2.116648 1.085841 2.411577 1.846121 0.000000 6 C 1.471387 2.519440 2.168054 2.826597 3.494239 7 C 2.519440 3.093813 3.425645 2.903086 4.175107 8 H 2.168054 3.425645 2.387627 3.879432 4.284673 9 H 3.494239 4.175107 4.284673 3.963753 5.253214 10 H 2.826597 2.903086 3.879432 2.342029 3.963753 6 7 8 9 10 6 C 0.000000 7 C 1.339918 0.000000 8 H 1.089649 2.085228 0.000000 9 H 2.116648 1.085841 2.411577 0.000000 10 H 2.131576 1.087248 3.075403 1.846121 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735693 0.563187 2 6 0 0.000000 1.546907 -0.503262 3 1 0 0.000000 1.193814 1.551854 4 1 0 0.000000 1.171014 -1.523464 5 1 0 0.000000 2.626607 -0.387942 6 6 0 0.000000 -0.735693 0.563187 7 6 0 0.000000 -1.546907 -0.503262 8 1 0 0.000000 -1.193814 1.551854 9 1 0 0.000000 -2.626607 -0.387942 10 1 0 0.000000 -1.171014 -1.523464 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4897771 5.6176472 4.4534658 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4497341449 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 2.87D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. 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) = -155.985951309 A.U. after 1 cycles NFock= 1 Conv=0.68D-09 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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 symmetry-blocked form, NReq=4417848. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 8.04D+01 7.96D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.42D+01 1.12D+00. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 4.17D-01 1.65D-01. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 2.30D-03 1.15D-02. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 7.38D-06 6.10D-04. 13 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 6.77D-09 1.46D-05. 4 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 5.26D-12 4.45D-07. 2 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 4.90D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 109 with 18 vectors. Isotropic polarizability for W= 0.000000 41.21 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18282 -10.18281 -0.79825 Alpha occ. eigenvalues -- -0.72472 -0.61822 -0.52662 -0.48756 -0.43655 Alpha occ. eigenvalues -- -0.41617 -0.35979 -0.34786 -0.31708 -0.22733 Alpha virt. eigenvalues -- -0.03014 0.09642 0.10083 0.11472 0.15316 Alpha virt. eigenvalues -- 0.19206 0.20165 0.21005 0.30619 0.34058 Alpha virt. eigenvalues -- 0.43252 0.46728 0.52744 0.53220 0.58677 Alpha virt. eigenvalues -- 0.59541 0.62691 0.64101 0.67720 0.68958 Alpha virt. eigenvalues -- 0.69326 0.83377 0.86035 0.88106 0.89353 Alpha virt. eigenvalues -- 0.93019 0.95614 0.98680 1.05511 1.07750 Alpha virt. eigenvalues -- 1.18333 1.23858 1.34036 1.45807 1.48271 Alpha virt. eigenvalues -- 1.52120 1.65585 1.75242 1.77711 1.87984 Alpha virt. eigenvalues -- 1.96075 2.00787 2.10517 2.16320 2.21994 Alpha virt. eigenvalues -- 2.25180 2.27873 2.54178 2.54996 2.55357 Alpha virt. eigenvalues -- 2.62113 2.86557 3.07909 4.06617 4.14858 Alpha virt. eigenvalues -- 4.20071 4.48263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753010 0.653696 0.364296 -0.030979 -0.020417 0.448155 2 C 0.653696 5.057222 -0.057726 0.364830 0.364742 -0.038764 3 H 0.364296 -0.057726 0.612881 0.006020 -0.008380 -0.043439 4 H -0.030979 0.364830 0.006020 0.566514 -0.043070 -0.012456 5 H -0.020417 0.364742 -0.008380 -0.043070 0.558536 0.004447 6 C 0.448155 -0.038764 -0.043439 -0.012456 0.004447 4.753010 7 C -0.038764 -0.021283 0.006462 0.005193 0.000081 0.653696 8 H -0.043439 0.006462 -0.006886 0.000017 -0.000167 0.364296 9 H 0.004447 0.000081 -0.000167 -0.000102 0.000001 -0.020417 10 H -0.012456 0.005193 0.000017 0.003284 -0.000102 -0.030979 7 8 9 10 1 C -0.038764 -0.043439 0.004447 -0.012456 2 C -0.021283 0.006462 0.000081 0.005193 3 H 0.006462 -0.006886 -0.000167 0.000017 4 H 0.005193 0.000017 -0.000102 0.003284 5 H 0.000081 -0.000167 0.000001 -0.000102 6 C 0.653696 0.364296 -0.020417 -0.030979 7 C 5.057222 -0.057726 0.364742 0.364830 8 H -0.057726 0.612881 -0.008380 0.006020 9 H 0.364742 -0.008380 0.558536 -0.043070 10 H 0.364830 0.006020 -0.043070 0.566514 Mulliken charges: 1 1 C -0.077549 2 C -0.334452 3 H 0.126922 4 H 0.140750 5 H 0.144328 6 C -0.077549 7 C -0.334452 8 H 0.126922 9 H 0.144328 10 H 0.140750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049373 2 C -0.049373 6 C 0.049373 7 C -0.049373 APT charges: 1 1 C 0.066551 2 C -0.114766 3 H -0.005288 4 H 0.026784 5 H 0.026719 6 C 0.066551 7 C -0.114766 8 H -0.005288 9 H 0.026719 10 H 0.026784 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061263 2 C -0.061263 6 C 0.061263 7 C -0.061263 Electronic spatial extent (au): = 308.6276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0853 Tot= 0.0853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9022 YY= -22.7351 ZZ= -22.4611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5360 YY= 1.6310 ZZ= 1.9050 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2946 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2105 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1154 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9116 YYYY= -264.1698 ZZZZ= -95.2414 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1188 XXZZ= -23.0033 YYZZ= -64.1123 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044497341449D+02 E-N=-5.693494897570D+02 KE= 1.543941031493D+02 Symmetry A1 KE= 7.614271487299D+01 Symmetry A2 KE= 2.260685620109D+00 Symmetry B1 KE= 1.970297170556D+00 Symmetry B2 KE= 7.402040548567D+01 Exact polarizability: 15.435 0.000 62.393 0.000 0.000 45.815 Approx polarizability: 21.397 0.000 91.735 0.000 0.000 71.476 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -125.3437 -6.0025 -2.3069 -0.0016 -0.0012 -0.0010 Low frequencies --- 2.8480 295.3468 518.2367 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9511197 0.7661348 0.2510043 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 A2 A1 B1 Frequencies -- -125.3437 295.3468 518.2367 Red. masses -- 1.4351 2.5596 1.1877 Frc consts -- 0.0133 0.1315 0.1879 IR Inten -- 0.0000 0.0154 11.2323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 0.00 -0.10 -0.08 0.00 0.00 2 6 0.08 0.00 0.00 0.00 0.24 0.07 0.04 0.00 0.00 3 1 -0.46 0.00 0.00 0.00 -0.12 -0.04 0.32 0.00 0.00 4 1 0.49 0.00 0.00 0.00 0.49 -0.02 -0.33 0.00 0.00 5 1 -0.16 0.00 0.00 0.00 0.21 0.36 0.53 0.00 0.00 6 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.08 0.00 0.00 7 6 -0.08 0.00 0.00 0.00 -0.24 0.07 0.04 0.00 0.00 8 1 0.46 0.00 0.00 0.00 0.12 -0.04 0.32 0.00 0.00 9 1 0.16 0.00 0.00 0.00 -0.21 0.36 0.53 0.00 0.00 10 1 -0.49 0.00 0.00 0.00 -0.49 -0.02 -0.33 0.00 0.00 4 5 6 B2 A2 A1 Frequencies -- 568.5467 748.4856 888.3762 Red. masses -- 2.0792 1.7479 2.1210 Frc consts -- 0.3960 0.5769 0.9862 IR Inten -- 4.9252 0.0000 0.0470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.17 0.18 0.00 0.00 0.00 0.16 0.06 2 6 0.00 -0.07 0.05 -0.01 0.00 0.00 0.00 0.14 -0.03 3 1 0.00 0.02 0.21 -0.07 0.00 0.00 0.00 0.12 0.08 4 1 0.00 -0.48 0.20 0.27 0.00 0.00 0.00 -0.28 0.12 5 1 0.00 -0.03 -0.36 -0.62 0.00 0.00 0.00 0.20 -0.54 6 6 0.00 0.11 -0.17 -0.18 0.00 0.00 0.00 -0.16 0.06 7 6 0.00 -0.07 -0.05 0.01 0.00 0.00 0.00 -0.14 -0.03 8 1 0.00 0.02 -0.21 0.07 0.00 0.00 0.00 -0.12 0.08 9 1 0.00 -0.03 0.36 0.62 0.00 0.00 0.00 -0.20 -0.54 10 1 0.00 -0.48 -0.20 -0.27 0.00 0.00 0.00 0.28 0.12 7 8 9 A2 B1 B1 Frequencies -- 927.1904 929.3863 1038.0343 Red. masses -- 1.4213 1.3630 1.0888 Frc consts -- 0.7199 0.6936 0.6912 IR Inten -- 0.0000 70.0414 25.7623 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 2 6 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.00 0.00 0.04 0.00 0.00 -0.56 0.00 0.00 4 1 0.52 0.00 0.00 -0.48 0.00 0.00 -0.36 0.00 0.00 5 1 0.46 0.00 0.00 -0.50 0.00 0.00 0.23 0.00 0.00 6 6 -0.06 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 7 6 0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.00 0.00 0.04 0.00 0.00 -0.56 0.00 0.00 9 1 -0.46 0.00 0.00 -0.50 0.00 0.00 0.23 0.00 0.00 10 1 -0.52 0.00 0.00 -0.48 0.00 0.00 -0.36 0.00 0.00 10 11 12 A2 A1 B2 Frequencies -- 1039.9589 1073.7849 1121.8470 Red. masses -- 1.1235 1.4520 1.6120 Frc consts -- 0.7159 0.9864 1.1953 IR Inten -- 0.0000 0.0117 9.9671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.09 0.08 0.00 0.08 0.07 2 6 0.00 0.00 0.00 0.00 -0.02 -0.07 0.00 -0.12 -0.02 3 1 0.61 0.00 0.00 0.00 0.48 -0.10 0.00 0.29 -0.03 4 1 0.30 0.00 0.00 0.00 0.35 -0.21 0.00 0.31 -0.17 5 1 -0.19 0.00 0.00 0.00 -0.05 0.26 0.00 -0.17 0.48 6 6 0.07 0.00 0.00 0.00 -0.09 0.08 0.00 0.08 -0.07 7 6 0.00 0.00 0.00 0.00 0.02 -0.07 0.00 -0.12 0.02 8 1 -0.61 0.00 0.00 0.00 -0.48 -0.10 0.00 0.29 0.03 9 1 0.19 0.00 0.00 0.00 0.05 0.26 0.00 -0.17 -0.48 10 1 -0.30 0.00 0.00 0.00 -0.35 -0.21 0.00 0.31 0.17 13 14 15 B2 A1 B2 Frequencies -- 1331.0660 1374.2013 1461.5140 Red. masses -- 1.2798 1.2639 1.1541 Frc consts -- 1.3359 1.4062 1.4525 IR Inten -- 0.2982 0.5187 2.9007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 0.00 0.02 0.07 0.00 -0.05 0.06 2 6 0.00 0.00 0.09 0.00 -0.01 -0.08 0.00 -0.01 0.03 3 1 0.00 0.52 -0.31 0.00 -0.51 0.33 0.00 0.28 -0.09 4 1 0.00 -0.27 0.20 0.00 0.28 -0.19 0.00 0.40 -0.14 5 1 0.00 -0.01 0.08 0.00 0.00 -0.05 0.00 0.06 -0.47 6 6 0.00 -0.02 0.06 0.00 -0.02 0.07 0.00 -0.05 -0.06 7 6 0.00 0.00 -0.09 0.00 0.01 -0.08 0.00 -0.01 -0.03 8 1 0.00 0.52 0.31 0.00 0.51 0.33 0.00 0.28 0.09 9 1 0.00 -0.01 -0.08 0.00 0.00 -0.05 0.00 0.06 0.47 10 1 0.00 -0.27 -0.20 0.00 -0.28 -0.19 0.00 0.40 0.14 16 17 18 A1 A1 B2 Frequencies -- 1488.7345 1690.5715 1724.3133 Red. masses -- 1.2999 4.2880 3.6383 Frc consts -- 1.6975 7.2206 6.3736 IR Inten -- 6.7544 1.7450 0.8278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.03 0.00 -0.24 0.16 0.00 0.16 -0.20 2 6 0.00 0.00 0.03 0.00 0.17 -0.19 0.00 -0.14 0.18 3 1 0.00 0.18 -0.10 0.00 0.17 -0.01 0.00 -0.41 0.03 4 1 0.00 0.38 -0.12 0.00 -0.45 0.02 0.00 0.33 0.03 5 1 0.00 0.07 -0.52 0.00 0.13 0.32 0.00 -0.12 -0.30 6 6 0.00 0.11 0.03 0.00 0.24 0.16 0.00 0.16 0.20 7 6 0.00 0.00 0.03 0.00 -0.17 -0.19 0.00 -0.14 -0.18 8 1 0.00 -0.18 -0.10 0.00 -0.17 -0.01 0.00 -0.41 -0.03 9 1 0.00 -0.07 -0.52 0.00 -0.13 0.32 0.00 -0.12 0.30 10 1 0.00 -0.38 -0.12 0.00 0.45 0.02 0.00 0.33 -0.03 19 20 21 B2 A1 B2 Frequencies -- 3147.7848 3162.0003 3165.6742 Red. masses -- 1.0842 1.0717 1.0636 Frc consts -- 6.3292 6.3131 6.2800 IR Inten -- 12.5541 39.9344 4.1586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 -0.02 -0.04 0.00 0.00 -0.01 2 6 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 -0.02 0.04 3 1 0.00 0.29 0.63 0.00 0.23 0.50 0.00 0.04 0.09 4 1 0.00 0.02 0.04 0.00 0.11 0.27 0.00 -0.20 -0.52 5 1 0.00 -0.13 -0.02 0.00 -0.33 -0.04 0.00 0.42 0.06 6 6 0.00 -0.02 0.05 0.00 0.02 -0.04 0.00 0.00 0.01 7 6 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.04 8 1 0.00 0.29 -0.63 0.00 -0.23 0.50 0.00 0.04 -0.09 9 1 0.00 -0.13 0.02 0.00 0.33 -0.04 0.00 0.42 -0.06 10 1 0.00 0.02 -0.04 0.00 -0.11 0.27 0.00 -0.20 0.52 22 23 24 A1 B2 A1 Frequencies -- 3172.6215 3244.5020 3247.8087 Red. masses -- 1.0775 1.1157 1.1161 Frc consts -- 6.3902 6.9196 6.9362 IR Inten -- 0.4127 19.2217 11.7350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.02 -0.04 0.00 -0.06 -0.04 0.00 -0.06 -0.04 3 1 0.00 -0.18 -0.38 0.00 0.03 0.07 0.00 0.04 0.08 4 1 0.00 0.17 0.43 0.00 0.15 0.41 0.00 0.15 0.42 5 1 0.00 -0.32 -0.04 0.00 0.55 0.06 0.00 0.53 0.05 6 6 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 0.00 -0.02 -0.04 0.00 -0.06 0.04 0.00 0.06 -0.04 8 1 0.00 0.18 -0.38 0.00 0.03 -0.07 0.00 -0.04 0.08 9 1 0.00 0.32 -0.04 0.00 0.55 -0.06 0.00 -0.53 0.05 10 1 0.00 -0.17 0.43 0.00 0.15 -0.41 0.00 -0.15 0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.98138 321.26282 405.24420 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03135 0.26960 0.21373 Rotational constants (GHZ): 21.48978 5.61765 4.45347 1 imaginary frequencies ignored. Zero-point vibrational energy 223462.3 (Joules/Mol) 53.40878 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 424.94 745.63 818.01 1076.90 1278.17 (Kelvin) 1334.02 1337.18 1493.50 1496.27 1544.94 1614.09 1915.10 1977.17 2102.79 2141.95 2432.35 2480.90 4528.95 4549.41 4554.69 4564.69 4668.11 4672.87 Zero-point correction= 0.085112 (Hartree/Particle) Thermal correction to Energy= 0.089155 Thermal correction to Enthalpy= 0.090099 Thermal correction to Gibbs Free Energy= 0.059694 Sum of electronic and zero-point Energies= -155.900839 Sum of electronic and thermal Energies= -155.896796 Sum of electronic and thermal Enthalpies= -155.895852 Sum of electronic and thermal Free Energies= -155.926257 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.946 13.856 63.993 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.529 Vibrational 54.168 7.894 3.580 Vibration 1 0.690 1.682 1.443 Vibration 2 0.873 1.210 0.614 Vibration 3 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.348842D-27 -27.457371 -63.222932 Total V=0 0.491463D+12 11.691491 26.920653 Vib (Bot) 0.119350D-38 -38.923179 -89.623932 Vib (Bot) 1 0.645586D+00 -0.190046 -0.437596 Vib (Bot) 2 0.311971D+00 -0.505886 -1.164846 Vib (Bot) 3 0.271088D+00 -0.566889 -1.305311 Vib (V=0) 0.168144D+01 0.225682 0.519653 Vib (V=0) 1 0.131657D+01 0.119443 0.275028 Vib (V=0) 2 0.108934D+01 0.037165 0.085575 Vib (V=0) 3 0.106876D+01 0.028880 0.066500 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.187153D+05 4.272197 9.837096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000001883 -0.000000145 2 6 0.000000000 -0.000001009 -0.000000850 3 1 0.000000000 -0.000000048 -0.000000491 4 1 0.000000000 0.000000128 0.000000950 5 1 0.000000000 -0.000000024 0.000000537 6 6 0.000000000 -0.000001883 -0.000000145 7 6 0.000000000 0.000001009 -0.000000850 8 1 0.000000000 0.000000048 -0.000000491 9 1 0.000000000 0.000000024 0.000000537 10 1 0.000000000 -0.000000128 0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000671 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001054 RMS 0.000000453 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 --- -0.00227 0.02351 0.02428 0.02885 0.02975 Eigenvalues --- 0.03867 0.03891 0.10577 0.11033 0.11147 Eigenvalues --- 0.11540 0.13876 0.13899 0.17340 0.19246 Eigenvalues --- 0.34913 0.35333 0.35421 0.36090 0.36436 Eigenvalues --- 0.36596 0.36919 0.61128 0.62595 Eigenvalue 1 is -2.27D-03 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D1 1 0.52592 0.49260 0.49260 0.45927 0.08260 D12 D11 D2 D3 D10 1 0.08260 0.06090 0.06090 0.04840 0.04840 Angle between quadratic step and forces= 34.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.57D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53208 0.00000 0.00000 0.00000 0.00000 2.53208 R2 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.78052 0.00000 0.00000 0.00000 0.00000 2.78052 R4 2.05460 0.00000 0.00000 0.00000 0.00000 2.05460 R5 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R6 2.53208 0.00000 0.00000 0.00000 0.00000 2.53208 R7 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R8 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 R9 2.05460 0.00000 0.00000 0.00000 0.00000 2.05460 A1 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 A2 2.22109 0.00000 0.00000 0.00000 0.00000 2.22109 A3 2.00471 0.00000 0.00000 0.00000 0.00000 2.00472 A4 2.13828 0.00000 0.00000 0.00000 0.00000 2.13829 A5 2.11469 0.00000 0.00000 -0.00001 -0.00001 2.11468 A6 2.03022 0.00000 0.00000 0.00000 0.00000 2.03022 A7 2.22109 0.00000 0.00000 0.00000 0.00000 2.22109 A8 2.00471 0.00000 0.00000 0.00000 0.00000 2.00472 A9 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 A10 2.11469 0.00000 0.00000 -0.00001 -0.00001 2.11468 A11 2.13828 0.00000 0.00000 0.00000 0.00000 2.13829 A12 2.03022 0.00000 0.00000 0.00000 0.00000 2.03022 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.255951D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3399 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4714 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0858 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3399 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0896 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0858 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.2591 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.8617 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.5147 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.1626 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3228 -DE/DX = 0.0 ! ! A7 A(1,6,7) 127.2591 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.8617 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8792 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.1626 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.5147 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.3228 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d)|C4H6|PTF11|12-Feb- 2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,0.,0.7356933585,0.562401281|C,0.,1. 546906636,-0.5040475333|H,0.,1.1938135451,1.5510679592|H,0.,1.17101443 3,-1.5242500328|H,0.,2.6266069616,-0.3887273242|C,0.,-0.7356933585,0.5 62401281|C,0.,-1.546906636,-0.5040475333|H,0.,-1.1938135451,1.55106795 92|H,0.,-2.6266069616,-0.3887273242|H,0.,-1.171014433,-1.5242500328||V ersion=EM64W-G09RevD.01|State=1-A1|HF=-155.9859513|RMSD=6.824e-010|RMS F=6.712e-007|ZeroPoint=0.0851123|Thermal=0.089155|Dipole=0.,0.,0.03356 46|DipoleDeriv=-0.0914448,0.,0.,0.,0.183438,0.072539,0.,0.2665802,0.10 76596,-0.2858174,0.,0.,0.,-0.0904861,0.05653,0.,0.0734264,0.0320068,0. 111032,0.,0.,0.,-0.0139621,-0.0538702,0.,-0.0758564,-0.1129334,0.13428 67,0.,0.,0.,0.0218099,-0.0778019,0.,-0.038361,-0.075746,0.1319435,0.,0 .,0.,-0.1007997,-0.0014772,0.,-0.0190536,0.049013,-0.0914448,0.,0.,0., 0.183438,-0.072539,0.,-0.2665802,0.1076596,-0.2858174,0.,0.,0.,-0.0904 861,-0.05653,0.,-0.0734263,0.0320068,0.111032,0.,0.,0.,-0.0139621,0.05 38702,0.,0.0758564,-0.1129334,0.1319435,0.,0.,0.,-0.1007997,0.0014772, 0.,0.0190536,0.049013,0.1342867,0.,0.,0.,0.0218099,0.0778019,0.,0.0383 61,-0.075746|Polar=15.4353245,0.,62.3933834,0.,0.,45.8145375|PG=C02V [ SGV(C4H6)]|NImag=1||0.13033866,0.,0.65137806,0.,-0.10231706,0.78687692 ,-0.04988567,0.,0.,0.10263561,0.,-0.25979401,0.20699436,0.,0.72312479, 0.,0.19282981,-0.39185537,0.,-0.09454446,0.77161799,-0.04049840,0.,0., 0.00535964,0.,0.,0.02667091,0.,-0.10693640,-0.10479439,0.,0.01070271,0 .02046112,0.,0.11492015,0.,-0.10485004,-0.28001982,0.,-0.01190604,-0.0 2382519,0.,0.10993285,0.30114379,0.00525864,0.,0.,-0.03587715,0.,0.,0. 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4964,0.,0.,-0.00057961,0.,0.,0.00007800,0.,0.,-0.00013611,0.,0.,-0.000 46301,0.,0.,0.00427527,0.,0.,-0.03045562,0.,0.,-0.00801303,0.,0.,0.021 49041,0.,0.00106815,-0.00320326,0.,0.00030935,-0.00007001,0.,-0.000923 75,0.00004879,0.,0.00018295,0.00000096,0.,-0.00008621,0.00004320,0.,-0 .01543692,0.00461755,0.,-0.34033443,0.03359915,0.,0.00119050,-0.000264 33,0.,0.36040981,0.,-0.00080249,-0.00352896,0.,0.00005500,-0.00069238, 0.,-0.00126284,-0.00005596,0.,-0.00016030,0.00048654,0.,-0.00004320,0. 00039439,0.,-0.02855248,0.00565471,0.,0.03799653,-0.06217089,0.,-0.000 15319,0.00130271,0.,-0.03416374,0.05862058,-0.00760870,0.,0.,0.0004208 5,0.,0.,-0.00008081,0.,0.,0.00104563,0.,0.,-0.00013611,0.,0.,0.0052586 4,0.,0.,-0.03587715,0.,0.,0.01250868,0.,0.,0.00265406,0.,0.,0.02181492 ,0.,-0.00017437,0.00089531,0.,-0.00029373,-0.00080156,0.,0.00023260,0. 00022623,0.,-0.00147826,0.00018953,0.,0.00018295,0.00016030,0.,0.01372 271,-0.01840502,0.,-0.09644663,0.09469121,0.,-0.00166687,-0.00335525,0 .,-0.00637944,0.02708671,0.,0.09230103,0.,0.00186560,0.00090615,0.,-0. 00028130,-0.00022028,0.,-0.00010282,0.00010770,0.,-0.00018953,0.000886 55,0.,-0.00000096,0.00048654,0.,0.01117371,-0.02149858,0.,0.09221968,- 0.30210321,0.,-0.00338863,-0.00226692,0.,-0.00060831,-0.00001073,0.,-0 .10068745,0.32371278||0.,-0.00000188,0.00000015,0.,0.00000101,0.000000 85,0.,0.00000005,0.00000049,0.,-0.00000013,-0.00000095,0.,0.00000002,- 0.00000054,0.,0.00000188,0.00000015,0.,-0.00000101,0.00000085,0.,-0.00 000005,0.00000049,0.,-0.00000002,-0.00000054,0.,0.00000013,-0.00000095 |||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 21:41:33 2014.