Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2848. 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 FBUT1.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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. 0.72476 0.575 C 0. 1.50298 -0.50983 H 0. 1.18366 1.58052 H 0. 1.10604 -1.53323 H 0. 2.59839 -0.43831 C 0. -0.72476 0.575 C 0. -1.50298 -0.50983 H 0. -1.18366 1.58052 H 0. -2.59839 -0.43831 H 0. -1.10604 -1.53323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 estimate D2E/DX2 ! ! R2 R(1,3) 1.1053 estimate D2E/DX2 ! ! R3 R(1,6) 1.4495 estimate D2E/DX2 ! ! R4 R(2,4) 1.0977 estimate D2E/DX2 ! ! R5 R(2,5) 1.0977 estimate D2E/DX2 ! ! R6 R(6,7) 1.3351 estimate D2E/DX2 ! ! R7 R(6,8) 1.1053 estimate D2E/DX2 ! ! R8 R(7,9) 1.0977 estimate D2E/DX2 ! ! R9 R(7,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8151 estimate D2E/DX2 ! ! A2 A(2,1,6) 125.6544 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5306 estimate D2E/DX2 ! ! A4 A(1,2,4) 123.1464 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.9188 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.9348 estimate D2E/DX2 ! ! A7 A(1,6,7) 125.6544 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.5306 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8151 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.9188 estimate D2E/DX2 ! ! A11 A(6,7,10) 123.1464 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.9348 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-07 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 0.724764 0.574997 2 6 0 0.000000 1.502980 -0.509827 3 1 0 0.000000 1.183655 1.580520 4 1 0 0.000000 1.106044 -1.533230 5 1 0 0.000000 2.598392 -0.438306 6 6 0 0.000000 -0.724764 0.574997 7 6 0 0.000000 -1.502980 -0.509827 8 1 0 0.000000 -1.183655 1.580520 9 1 0 0.000000 -2.598392 -0.438306 10 1 0 0.000000 -1.106044 -1.533230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335089 0.000000 3 H 1.105286 2.114597 0.000000 4 H 2.142427 1.097685 3.114717 0.000000 5 H 2.130086 1.097744 2.465185 1.850935 0.000000 6 C 1.449528 2.477839 2.157114 2.792218 3.474212 7 C 2.477839 3.005960 3.404050 2.802563 4.101996 8 H 2.157114 3.404050 2.367310 3.864992 4.287136 9 H 3.474212 4.101996 4.287136 3.862862 5.196784 10 H 2.792218 2.802563 3.864992 2.212088 3.862862 6 7 8 9 10 6 C 0.000000 7 C 1.335089 0.000000 8 H 1.105286 2.114597 0.000000 9 H 2.130086 1.097744 2.465185 0.000000 10 H 2.142427 1.097685 3.114717 1.850935 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 0.724764 0.574997 2 6 0 0.000000 1.502980 -0.509827 3 1 0 0.000000 1.183655 1.580520 4 1 0 0.000000 1.106044 -1.533230 5 1 0 0.000000 2.598392 -0.438306 6 6 0 0.000000 -0.724764 0.574997 7 6 0 0.000000 -1.502980 -0.509827 8 1 0 0.000000 -1.183655 1.580520 9 1 0 0.000000 -2.598392 -0.438306 10 1 0 0.000000 -1.106044 -1.533230 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7780508 5.8956731 4.5925569 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0830382433 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.54D-03 NBF= 20 4 4 20 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 4 20 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) (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) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1537787. 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(RHF) = -154.049493008 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.18229 -11.18174 -11.17395 -11.17384 -1.09071 Alpha occ. eigenvalues -- -0.98872 -0.84135 -0.71742 -0.66979 -0.61603 Alpha occ. eigenvalues -- -0.57488 -0.50699 -0.49010 -0.44623 -0.31938 Alpha virt. eigenvalues -- 0.11718 0.26175 0.27718 0.28264 0.32974 Alpha virt. eigenvalues -- 0.37134 0.38893 0.39423 0.50669 0.57719 Alpha virt. eigenvalues -- 0.67302 0.85302 0.90860 0.96399 0.97878 Alpha virt. eigenvalues -- 1.03984 1.08289 1.09724 1.11750 1.12843 Alpha virt. eigenvalues -- 1.12850 1.29164 1.29686 1.36087 1.37976 Alpha virt. eigenvalues -- 1.43967 1.51144 1.58750 1.66449 1.70862 Alpha virt. eigenvalues -- 1.82471 1.96370 2.22167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228412 0.543243 0.398817 -0.051408 -0.046850 0.304171 2 C 0.543243 5.191965 -0.034058 0.395497 0.391994 -0.086104 3 H 0.398817 -0.034058 0.447415 0.001804 -0.002253 -0.040472 4 H -0.051408 0.395497 0.001804 0.465276 -0.022116 -0.000952 5 H -0.046850 0.391994 -0.002253 -0.022116 0.463007 0.002386 6 C 0.304171 -0.086104 -0.040472 -0.000952 0.002386 5.228412 7 C -0.086104 -0.005685 0.002011 0.000274 -0.000017 0.543243 8 H -0.040472 0.002011 -0.000840 0.000051 -0.000039 0.398817 9 H 0.002386 -0.000017 -0.000039 -0.000028 0.000000 -0.046850 10 H -0.000952 0.000274 0.000051 0.002717 -0.000028 -0.051408 7 8 9 10 1 C -0.086104 -0.040472 0.002386 -0.000952 2 C -0.005685 0.002011 -0.000017 0.000274 3 H 0.002011 -0.000840 -0.000039 0.000051 4 H 0.000274 0.000051 -0.000028 0.002717 5 H -0.000017 -0.000039 0.000000 -0.000028 6 C 0.543243 0.398817 -0.046850 -0.051408 7 C 5.191965 -0.034058 0.391994 0.395497 8 H -0.034058 0.447415 -0.002253 0.001804 9 H 0.391994 -0.002253 0.463007 -0.022116 10 H 0.395497 0.001804 -0.022116 0.465276 Mulliken charges: 1 1 C -0.251243 2 C -0.399120 3 H 0.227563 4 H 0.208885 5 H 0.213916 6 C -0.251243 7 C -0.399120 8 H 0.227563 9 H 0.213916 10 H 0.208885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023680 2 C 0.023680 6 C -0.023680 7 C 0.023680 Electronic spatial extent (au): = 303.4247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0095 Tot= 0.0095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5251 YY= -23.1667 ZZ= -22.4127 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4903 YY= 1.8681 ZZ= 2.6221 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5190 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0347 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5825 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1939 YYYY= -251.5072 ZZZZ= -92.6059 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.3441 XXZZ= -24.1218 YYZZ= -61.5478 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.050830382433D+02 E-N=-5.677881514123D+02 KE= 1.534699599862D+02 Symmetry A1 KE= 7.582883724485D+01 Symmetry A2 KE= 2.107580748268D+00 Symmetry B1 KE= 1.839399219831D+00 Symmetry B2 KE= 7.369414277326D+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 0.032914522 0.001194571 2 6 0.000000000 0.006412230 0.001366886 3 1 0.000000000 -0.005221850 -0.020648791 4 1 0.000000000 0.004897459 0.017334795 5 1 0.000000000 -0.017754716 0.000752539 6 6 0.000000000 -0.032914522 0.001194571 7 6 0.000000000 -0.006412230 0.001366886 8 1 0.000000000 0.005221850 -0.020648791 9 1 0.000000000 0.017754716 0.000752539 10 1 0.000000000 -0.004897459 0.017334795 ------------------------------------------------------------------- Cartesian Forces: Max 0.032914522 RMS 0.012170167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021247646 RMS 0.010490656 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 --- 0.01434 0.02226 0.02226 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33104 0.33104 0.33933 0.33933 0.33939 Eigenvalues --- 0.33939 0.38307 0.58320 0.58320 RFO step: Lambda=-9.94087059D-03 EMin= 1.43359524D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06102004 RMS(Int)= 0.00069558 Iteration 2 RMS(Cart)= 0.00135708 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.50D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52295 -0.01956 0.00000 -0.03298 -0.03298 2.48997 R2 2.08869 -0.02095 0.00000 -0.06145 -0.06145 2.02724 R3 2.73921 0.02125 0.00000 0.05406 0.05406 2.79327 R4 2.07432 -0.01793 0.00000 -0.05133 -0.05133 2.02299 R5 2.07444 -0.01767 0.00000 -0.05059 -0.05059 2.02385 R6 2.52295 -0.01956 0.00000 -0.03298 -0.03298 2.48997 R7 2.08869 -0.02095 0.00000 -0.06145 -0.06145 2.02724 R8 2.07444 -0.01767 0.00000 -0.05059 -0.05059 2.02385 R9 2.07432 -0.01793 0.00000 -0.05133 -0.05133 2.02299 A1 2.09117 -0.00794 0.00000 -0.04064 -0.04064 2.05053 A2 2.19308 0.00789 0.00000 0.03430 0.03430 2.22739 A3 1.99894 0.00005 0.00000 0.00634 0.00634 2.00527 A4 2.14931 -0.00104 0.00000 -0.00609 -0.00609 2.14322 A5 2.12788 -0.00146 0.00000 -0.00860 -0.00860 2.11929 A6 2.00599 0.00250 0.00000 0.01469 0.01469 2.02068 A7 2.19308 0.00789 0.00000 0.03430 0.03430 2.22739 A8 1.99894 0.00005 0.00000 0.00634 0.00634 2.00527 A9 2.09117 -0.00794 0.00000 -0.04064 -0.04064 2.05053 A10 2.12788 -0.00146 0.00000 -0.00860 -0.00860 2.11929 A11 2.14931 -0.00104 0.00000 -0.00609 -0.00609 2.14322 A12 2.00599 0.00250 0.00000 0.01469 0.01469 2.02068 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 0.021248 0.000450 NO RMS Force 0.010491 0.000300 NO Maximum Displacement 0.148396 0.001800 NO RMS Displacement 0.060274 0.001200 NO Predicted change in Energy=-5.116717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.739069 0.545024 2 6 0 0.000000 1.543377 -0.498647 3 1 0 0.000000 1.190636 1.518122 4 1 0 0.000000 1.184572 -1.507246 5 1 0 0.000000 2.608102 -0.383100 6 6 0 0.000000 -0.739069 0.545024 7 6 0 0.000000 -1.543377 -0.498647 8 1 0 0.000000 -1.190636 1.518122 9 1 0 0.000000 -2.608102 -0.383100 10 1 0 0.000000 -1.184572 -1.507246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317635 0.000000 3 H 1.072769 2.047384 0.000000 4 H 2.100068 1.070520 3.025374 0.000000 5 H 2.086791 1.070976 2.371466 1.813874 0.000000 6 C 1.478137 2.509743 2.161176 2.812864 3.473466 7 C 2.509743 3.086755 3.397379 2.908432 4.153087 8 H 2.161176 3.397379 2.381273 3.846357 4.247947 9 H 3.473466 4.153087 4.247947 3.955765 5.216203 10 H 2.812864 2.908432 3.846357 2.369144 3.955765 6 7 8 9 10 6 C 0.000000 7 C 1.317635 0.000000 8 H 1.072769 2.047384 0.000000 9 H 2.086791 1.070976 2.371466 0.000000 10 H 2.100068 1.070520 3.025374 1.813874 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 0.739069 0.551288 2 6 0 0.000000 1.543377 -0.492383 3 1 0 0.000000 1.190636 1.524386 4 1 0 0.000000 1.184572 -1.500982 5 1 0 0.000000 2.608102 -0.376836 6 6 0 0.000000 -0.739069 0.551288 7 6 0 0.000000 -1.543377 -0.492383 8 1 0 0.000000 -1.190636 1.524386 9 1 0 0.000000 -2.608102 -0.376836 10 1 0 0.000000 -1.184572 -1.500982 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3472881 5.6357170 4.5006957 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4297169898 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.48D-03 NBF= 20 4 4 20 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 4 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT1.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 (B2) (A1) (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) (A2) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=1537787. 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(RHF) = -154.053733479 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0019 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 -0.000197695 0.002220976 2 6 0.000000000 -0.000895973 -0.003658396 3 1 0.000000000 -0.001049761 0.002718944 4 1 0.000000000 -0.001292919 -0.002185153 5 1 0.000000000 0.001230050 0.000903629 6 6 0.000000000 0.000197695 0.002220976 7 6 0.000000000 0.000895973 -0.003658396 8 1 0.000000000 0.001049761 0.002718944 9 1 0.000000000 -0.001230050 0.000903629 10 1 0.000000000 0.001292919 -0.002185153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658396 RMS 0.001558401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004471452 RMS 0.001997156 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.24D-03 DEPred=-5.12D-03 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1465D-01 Trust test= 8.29D-01 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02207 0.02207 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.15860 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16374 0.22000 0.23109 Eigenvalues --- 0.33104 0.33341 0.33850 0.33933 0.33939 Eigenvalues --- 0.35952 0.39183 0.58320 0.60131 RFO step: Lambda=-1.89442135D-04 EMin= 1.43359524D-02 Quartic linear search produced a step of -0.13431. Iteration 1 RMS(Cart)= 0.02244918 RMS(Int)= 0.00011714 Iteration 2 RMS(Cart)= 0.00020574 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48997 0.00333 0.00443 -0.00031 0.00412 2.49409 R2 2.02724 0.00202 0.00825 -0.00472 0.00353 2.03077 R3 2.79327 -0.00221 -0.00726 0.00376 -0.00350 2.78978 R4 2.02299 0.00249 0.00689 -0.00200 0.00489 2.02788 R5 2.02385 0.00132 0.00679 -0.00487 0.00193 2.02578 R6 2.48997 0.00333 0.00443 -0.00031 0.00412 2.49409 R7 2.02724 0.00202 0.00825 -0.00472 0.00353 2.03077 R8 2.02385 0.00132 0.00679 -0.00487 0.00193 2.02578 R9 2.02299 0.00249 0.00689 -0.00200 0.00489 2.02788 A1 2.05053 0.00436 0.00546 0.01335 0.01881 2.06934 A2 2.22739 -0.00447 -0.00461 -0.01184 -0.01644 2.21094 A3 2.00527 0.00011 -0.00085 -0.00152 -0.00237 2.00291 A4 2.14322 -0.00014 0.00082 -0.00180 -0.00098 2.14224 A5 2.11929 -0.00071 0.00115 -0.00530 -0.00414 2.11514 A6 2.02068 0.00084 -0.00197 0.00710 0.00512 2.02580 A7 2.22739 -0.00447 -0.00461 -0.01184 -0.01644 2.21094 A8 2.00527 0.00011 -0.00085 -0.00152 -0.00237 2.00291 A9 2.05053 0.00436 0.00546 0.01335 0.01881 2.06934 A10 2.11929 -0.00071 0.00115 -0.00530 -0.00414 2.11514 A11 2.14322 -0.00014 0.00082 -0.00180 -0.00098 2.14224 A12 2.02068 0.00084 -0.00197 0.00710 0.00512 2.02580 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 0.004471 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.066747 0.001800 NO RMS Displacement 0.022582 0.001200 NO Predicted change in Energy=-2.055445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.738143 0.555176 2 6 0 0.000000 1.526485 -0.503326 3 1 0 0.000000 1.188188 1.531036 4 1 0 0.000000 1.149251 -1.507945 5 1 0 0.000000 2.593566 -0.400789 6 6 0 0.000000 -0.738143 0.555176 7 6 0 0.000000 -1.526485 -0.503326 8 1 0 0.000000 -1.188188 1.531036 9 1 0 0.000000 -2.593566 -0.400789 10 1 0 0.000000 -1.149251 -1.507945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319815 0.000000 3 H 1.074637 2.062299 0.000000 4 H 2.103682 1.073109 3.039231 0.000000 5 H 2.087214 1.071996 2.388940 1.819846 0.000000 6 C 1.476286 2.499793 2.159410 2.796198 3.466143 7 C 2.499793 3.052970 3.392356 2.858115 4.121326 8 H 2.159410 3.392356 2.376376 3.833931 4.246599 9 H 3.466143 4.121326 4.246599 3.903136 5.187131 10 H 2.796198 2.858115 3.833931 2.298502 3.903136 6 7 8 9 10 6 C 0.000000 7 C 1.319815 0.000000 8 H 1.074637 2.062299 0.000000 9 H 2.087214 1.071996 2.388940 0.000000 10 H 2.103682 1.073109 3.039231 1.819846 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 0.738143 0.559616 2 6 0 0.000000 1.526485 -0.498886 3 1 0 0.000000 1.188188 1.535476 4 1 0 0.000000 1.149251 -1.503505 5 1 0 0.000000 2.593566 -0.396349 6 6 0 0.000000 -0.738143 0.559616 7 6 0 0.000000 -1.526485 -0.498886 8 1 0 0.000000 -1.188188 1.535476 9 1 0 0.000000 -2.593566 -0.396349 10 1 0 0.000000 -1.149251 -1.503505 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8730882 5.7386003 4.5459339 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.5467625047 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.42D-03 NBF= 20 4 4 20 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 4 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT1.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 (B2) (A1) (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) (A2) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=1537787. 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(RHF) = -154.053938891 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0020 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 0.000855419 0.000019818 2 6 0.000000000 -0.000043806 -0.000361849 3 1 0.000000000 0.000100001 0.000269224 4 1 0.000000000 -0.000156144 0.000015409 5 1 0.000000000 0.000582650 0.000057398 6 6 0.000000000 -0.000855419 0.000019818 7 6 0.000000000 0.000043806 -0.000361849 8 1 0.000000000 -0.000100001 0.000269224 9 1 0.000000000 -0.000582650 0.000057398 10 1 0.000000000 0.000156144 0.000015409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855419 RMS 0.000296070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001338120 RMS 0.000311296 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.05D-04 DEPred=-2.06D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 8.4853D-01 1.1520D-01 Trust test= 9.99D-01 RLast= 3.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02216 0.02216 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.15497 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16484 0.22000 0.23201 Eigenvalues --- 0.33104 0.33263 0.33904 0.33933 0.33939 Eigenvalues --- 0.34718 0.42342 0.58320 0.58989 RFO step: Lambda=-8.77088292D-06 EMin= 1.43359524D-02 Quartic linear search produced a step of 0.00885. Iteration 1 RMS(Cart)= 0.00135651 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49409 0.00046 0.00004 0.00081 0.00085 2.49494 R2 2.03077 0.00029 0.00003 0.00085 0.00088 2.03165 R3 2.78978 0.00134 -0.00003 0.00352 0.00349 2.79326 R4 2.02788 0.00004 0.00004 0.00013 0.00017 2.02805 R5 2.02578 0.00059 0.00002 0.00171 0.00173 2.02750 R6 2.49409 0.00046 0.00004 0.00081 0.00085 2.49494 R7 2.03077 0.00029 0.00003 0.00085 0.00088 2.03165 R8 2.02578 0.00059 0.00002 0.00171 0.00173 2.02750 R9 2.02788 0.00004 0.00004 0.00013 0.00017 2.02805 A1 2.06934 0.00000 0.00017 0.00022 0.00039 2.06972 A2 2.21094 0.00004 -0.00015 0.00001 -0.00013 2.21081 A3 2.00291 -0.00004 -0.00002 -0.00024 -0.00026 2.00265 A4 2.14224 -0.00020 -0.00001 -0.00130 -0.00131 2.14093 A5 2.11514 0.00010 -0.00004 0.00058 0.00054 2.11568 A6 2.02580 0.00010 0.00005 0.00072 0.00077 2.02657 A7 2.21094 0.00004 -0.00015 0.00001 -0.00013 2.21081 A8 2.00291 -0.00004 -0.00002 -0.00024 -0.00026 2.00265 A9 2.06934 0.00000 0.00017 0.00022 0.00039 2.06972 A10 2.11514 0.00010 -0.00004 0.00058 0.00054 2.11568 A11 2.14224 -0.00020 -0.00001 -0.00130 -0.00131 2.14093 A12 2.02580 0.00010 0.00005 0.00072 0.00077 2.02657 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 0.001338 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.003835 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-4.403048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.739065 0.555381 2 6 0 0.000000 1.527536 -0.503586 3 1 0 0.000000 1.189055 1.531781 4 1 0 0.000000 1.148825 -1.507745 5 1 0 0.000000 2.595595 -0.401678 6 6 0 0.000000 -0.739065 0.555381 7 6 0 0.000000 -1.527536 -0.503586 8 1 0 0.000000 -1.189055 1.531781 9 1 0 0.000000 -2.595595 -0.401678 10 1 0 0.000000 -1.148825 -1.507745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 H 1.075104 2.063320 0.000000 4 H 2.103424 1.073200 3.039793 0.000000 5 H 2.088699 1.072909 2.390945 1.821133 0.000000 6 C 1.478131 2.501778 2.161252 2.796537 3.469282 7 C 2.501778 3.055072 3.394494 2.858539 4.124390 8 H 2.161252 3.394494 2.378111 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 1.075104 2.063320 0.000000 9 H 2.088699 1.072909 2.390945 0.000000 10 H 2.103424 1.073200 3.039793 1.821133 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): 21.8574150 5.7299354 4.5398189 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4845931813 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.44D-03 NBF= 20 4 4 20 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 4 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT1.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 (B2) (A1) (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) (A2) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1537787. 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(RHF) = -154.053943045 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0021 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 0.000392615 -0.000103723 2 6 0.000000000 -0.000046934 0.000124456 3 1 0.000000000 -0.000074399 -0.000057347 4 1 0.000000000 0.000001429 0.000030241 5 1 0.000000000 -0.000138090 0.000006372 6 6 0.000000000 -0.000392615 -0.000103723 7 6 0.000000000 0.000046934 0.000124456 8 1 0.000000000 0.000074399 -0.000057347 9 1 0.000000000 0.000138090 0.000006372 10 1 0.000000000 -0.000001429 0.000030241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392615 RMS 0.000118729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238836 RMS 0.000077811 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= -4.15D-06 DEPred=-4.40D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-03 DXNew= 8.4853D-01 1.5538D-02 Trust test= 9.44D-01 RLast= 5.18D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01434 0.02216 0.02216 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.14526 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16580 0.22000 0.22376 Eigenvalues --- 0.33104 0.33319 0.33933 0.33939 0.33979 Eigenvalues --- 0.37045 0.39699 0.58320 0.66014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.92392954D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94779 0.05221 Iteration 1 RMS(Cart)= 0.00034365 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49494 -0.00024 -0.00004 -0.00030 -0.00035 2.49459 R2 2.03165 -0.00008 -0.00005 -0.00017 -0.00021 2.03144 R3 2.79326 0.00013 -0.00018 0.00073 0.00055 2.79381 R4 2.02805 -0.00003 -0.00001 -0.00007 -0.00008 2.02797 R5 2.02750 -0.00014 -0.00009 -0.00022 -0.00031 2.02719 R6 2.49494 -0.00024 -0.00004 -0.00030 -0.00035 2.49459 R7 2.03165 -0.00008 -0.00005 -0.00017 -0.00021 2.03144 R8 2.02750 -0.00014 -0.00009 -0.00022 -0.00031 2.02719 R9 2.02805 -0.00003 -0.00001 -0.00007 -0.00008 2.02797 A1 2.06972 0.00007 -0.00002 0.00046 0.00044 2.07016 A2 2.21081 -0.00004 0.00001 -0.00025 -0.00024 2.21057 A3 2.00265 -0.00002 0.00001 -0.00021 -0.00020 2.00245 A4 2.14093 0.00000 0.00007 -0.00015 -0.00008 2.14085 A5 2.11568 -0.00002 -0.00003 -0.00008 -0.00011 2.11557 A6 2.02657 0.00002 -0.00004 0.00023 0.00019 2.02676 A7 2.21081 -0.00004 0.00001 -0.00025 -0.00024 2.21057 A8 2.00265 -0.00002 0.00001 -0.00021 -0.00020 2.00245 A9 2.06972 0.00007 -0.00002 0.00046 0.00044 2.07016 A10 2.11568 -0.00002 -0.00003 -0.00008 -0.00011 2.11557 A11 2.14093 0.00000 0.00007 -0.00015 -0.00008 2.14085 A12 2.02657 0.00002 -0.00004 0.00023 0.00019 2.02676 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 0.000239 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-2.309271D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0751 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.4781 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0732 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0729 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.3203 -DE/DX = -0.0002 ! ! R7 R(6,8) 1.0751 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.0729 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5865 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 126.6701 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.7434 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.6663 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.2198 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.1139 -DE/DX = 0.0 ! ! A7 A(1,6,7) 126.6701 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.7434 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5865 -DE/DX = 0.0001 ! ! A10 A(6,7,9) 121.2198 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.6663 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.1139 -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 0.739065 0.555381 2 6 0 0.000000 1.527536 -0.503586 3 1 0 0.000000 1.189055 1.531781 4 1 0 0.000000 1.148825 -1.507745 5 1 0 0.000000 2.595595 -0.401678 6 6 0 0.000000 -0.739065 0.555381 7 6 0 0.000000 -1.527536 -0.503586 8 1 0 0.000000 -1.189055 1.531781 9 1 0 0.000000 -2.595595 -0.401678 10 1 0 0.000000 -1.148825 -1.507745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 H 1.075104 2.063320 0.000000 4 H 2.103424 1.073200 3.039793 0.000000 5 H 2.088699 1.072909 2.390945 1.821133 0.000000 6 C 1.478131 2.501778 2.161252 2.796537 3.469282 7 C 2.501778 3.055072 3.394494 2.858539 4.124390 8 H 2.161252 3.394494 2.378111 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 1.075104 2.063320 0.000000 9 H 2.088699 1.072909 2.390945 0.000000 10 H 2.103424 1.073200 3.039793 1.821133 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): 21.8574150 5.7299354 4.5398189 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17786 -11.17734 -11.16577 -11.16569 -1.09055 Alpha occ. eigenvalues -- -1.00010 -0.84109 -0.72717 -0.67649 -0.61702 Alpha occ. eigenvalues -- -0.58712 -0.51509 -0.48961 -0.44450 -0.32529 Alpha virt. eigenvalues -- 0.12353 0.27041 0.28341 0.28714 0.33423 Alpha virt. eigenvalues -- 0.38224 0.38742 0.40185 0.51428 0.57174 Alpha virt. eigenvalues -- 0.66832 0.83509 0.90949 0.96426 0.97100 Alpha virt. eigenvalues -- 1.03804 1.08821 1.10712 1.12648 1.13212 Alpha virt. eigenvalues -- 1.14084 1.31368 1.32303 1.38034 1.40594 Alpha virt. eigenvalues -- 1.44606 1.49699 1.60655 1.68676 1.69146 Alpha virt. eigenvalues -- 1.83645 1.97911 2.22940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209104 0.541607 0.401719 -0.052806 -0.050319 0.319295 2 C 0.541607 5.193058 -0.040401 0.398266 0.396502 -0.080296 3 H 0.401719 -0.040401 0.447007 0.002143 -0.002513 -0.038503 4 H -0.052806 0.398266 0.002143 0.460365 -0.021441 -0.001495 5 H -0.050319 0.396502 -0.002513 -0.021441 0.457782 0.002444 6 C 0.319295 -0.080296 -0.038503 -0.001495 0.002444 5.209104 7 C -0.080296 -0.003569 0.001917 0.000689 -0.000039 0.541607 8 H -0.038503 0.001917 -0.000479 0.000058 -0.000040 0.401719 9 H 0.002444 -0.000039 -0.000040 -0.000031 0.000000 -0.050319 10 H -0.001495 0.000689 0.000058 0.002512 -0.000031 -0.052806 7 8 9 10 1 C -0.080296 -0.038503 0.002444 -0.001495 2 C -0.003569 0.001917 -0.000039 0.000689 3 H 0.001917 -0.000479 -0.000040 0.000058 4 H 0.000689 0.000058 -0.000031 0.002512 5 H -0.000039 -0.000040 0.000000 -0.000031 6 C 0.541607 0.401719 -0.050319 -0.052806 7 C 5.193058 -0.040401 0.396502 0.398266 8 H -0.040401 0.447007 -0.002513 0.002143 9 H 0.396502 -0.002513 0.457782 -0.021441 10 H 0.398266 0.002143 -0.021441 0.460365 Mulliken charges: 1 1 C -0.250750 2 C -0.407736 3 H 0.229092 4 H 0.211739 5 H 0.217655 6 C -0.250750 7 C -0.407736 8 H 0.229092 9 H 0.217655 10 H 0.211739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021659 2 C 0.021659 6 C -0.021659 7 C 0.021659 Electronic spatial extent (au): = 304.8175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0338 Tot= 0.0338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2835 YY= -22.9045 ZZ= -22.5263 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3787 YY= 2.0002 ZZ= 2.3785 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2866 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0269 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2975 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8493 YYYY= -256.2879 ZZZZ= -89.2251 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.8920 XXZZ= -23.0602 YYZZ= -61.6255 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054845931813D+02 E-N=-5.688061471642D+02 KE= 1.537304760889D+02 Symmetry A1 KE= 7.594428608007D+01 Symmetry A2 KE= 2.109147832291D+00 Symmetry B1 KE= 1.842041825338D+00 Symmetry B2 KE= 7.383500035115D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RHF|3-21G|C4H6|PTF11|12-Feb-2014|0 ||# opt freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0. ,0.7390653449,0.5553805741|C,0.,1.5275362024,-0.503585813|H,0.,1.18905 5438,1.5317813648|H,0.,1.1488251912,-1.5077453041|H,0.,2.5955948523,-0 .4016781718|C,0.,-0.7390653449,0.5553805741|C,0.,-1.5275362024,-0.5035 85813|H,0.,-1.189055438,1.5317813648|H,0.,-2.5955948523,-0.4016781718| H,0.,-1.1488251912,-1.5077453041||Version=EM64W-G09RevD.01|State=1-A1| HF=-154.053943|RMSD=5.296e-009|RMSF=1.187e-004|Dipole=0.,0.,0.0133116| Quadrupole=-3.2554899,1.4871244,1.7683655,0.,0.,0.|PG=C02V [SGV(C4H6)] ||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 21:37:47 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.7390653449,0.5553805741 C,0,0.,1.5275362024,-0.503585813 H,0,0.,1.189055438,1.5317813648 H,0,0.,1.1488251912,-1.5077453041 H,0,0.,2.5955948523,-0.4016781718 C,0,0.,-0.7390653449,0.5553805741 C,0,0.,-1.5275362024,-0.503585813 H,0,0.,-1.189055438,1.5317813648 H,0,0.,-2.5955948523,-0.4016781718 H,0,0.,-1.1488251912,-1.5077453041 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0751 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4781 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0732 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0729 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3203 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0751 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0729 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.5865 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 126.6701 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.7434 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 122.6663 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.2198 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 116.1139 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 126.6701 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 114.7434 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.5865 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.2198 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 122.6663 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 116.1139 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 0.739065 0.555381 2 6 0 0.000000 1.527536 -0.503586 3 1 0 0.000000 1.189055 1.531781 4 1 0 0.000000 1.148825 -1.507745 5 1 0 0.000000 2.595595 -0.401678 6 6 0 0.000000 -0.739065 0.555381 7 6 0 0.000000 -1.527536 -0.503586 8 1 0 0.000000 -1.189055 1.531781 9 1 0 0.000000 -2.595595 -0.401678 10 1 0 0.000000 -1.148825 -1.507745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 H 1.075104 2.063320 0.000000 4 H 2.103424 1.073200 3.039793 0.000000 5 H 2.088699 1.072909 2.390945 1.821133 0.000000 6 C 1.478131 2.501778 2.161252 2.796537 3.469282 7 C 2.501778 3.055072 3.394494 2.858539 4.124390 8 H 2.161252 3.394494 2.378111 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 1.075104 2.063320 0.000000 9 H 2.088699 1.072909 2.390945 0.000000 10 H 2.103424 1.073200 3.039793 1.821133 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): 21.8574150 5.7299354 4.5398189 Standard basis: 3-21G (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4845931813 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.44D-03 NBF= 20 4 4 20 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 4 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\PTFBUT1.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 (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1537787. 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(RHF) = -154.053943045 A.U. after 1 cycles NFock= 1 Conv=0.44D-09 -V/T= 2.0021 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=1517474. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.65D-14 3.33D-08 XBig12= 1.62D+01 3.15D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.65D-14 3.33D-08 XBig12= 1.17D+00 3.30D-01. 3 vectors produced by pass 2 Test12= 1.65D-14 3.33D-08 XBig12= 1.50D-01 1.86D-01. 3 vectors produced by pass 3 Test12= 1.65D-14 3.33D-08 XBig12= 3.71D-03 1.82D-02. 3 vectors produced by pass 4 Test12= 1.65D-14 3.33D-08 XBig12= 1.35D-04 3.95D-03. 3 vectors produced by pass 5 Test12= 1.65D-14 3.33D-08 XBig12= 1.00D-05 1.24D-03. 3 vectors produced by pass 6 Test12= 1.65D-14 3.33D-08 XBig12= 1.19D-07 1.56D-04. 3 vectors produced by pass 7 Test12= 1.65D-14 3.33D-08 XBig12= 1.46D-09 9.88D-06. 2 vectors produced by pass 8 Test12= 1.65D-14 3.33D-08 XBig12= 8.82D-12 8.79D-07. 2 vectors produced by pass 9 Test12= 1.65D-14 3.33D-08 XBig12= 7.87D-14 8.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.05D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 1176 ScalPx= 1.73D+00 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=1517704. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 2.75D-15 5.56D-09 XBig12= 5.44D-02 9.46D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.75D-15 5.56D-09 XBig12= 3.40D-03 3.37D-02. 15 vectors produced by pass 2 Test12= 2.75D-15 5.56D-09 XBig12= 1.52D-04 6.94D-03. 15 vectors produced by pass 3 Test12= 2.75D-15 5.56D-09 XBig12= 1.31D-06 3.23D-04. 15 vectors produced by pass 4 Test12= 2.75D-15 5.56D-09 XBig12= 1.01D-08 2.48D-05. 15 vectors produced by pass 5 Test12= 2.75D-15 5.56D-09 XBig12= 7.40D-11 1.67D-06. 11 vectors produced by pass 6 Test12= 2.75D-15 5.56D-09 XBig12= 4.08D-13 1.44D-07. 1 vectors produced by pass 7 Test12= 2.75D-15 5.56D-09 XBig12= 2.34D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 36.91 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 (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17786 -11.17734 -11.16577 -11.16569 -1.09055 Alpha occ. eigenvalues -- -1.00010 -0.84109 -0.72717 -0.67649 -0.61702 Alpha occ. eigenvalues -- -0.58712 -0.51509 -0.48961 -0.44450 -0.32529 Alpha virt. eigenvalues -- 0.12353 0.27041 0.28341 0.28714 0.33423 Alpha virt. eigenvalues -- 0.38224 0.38742 0.40185 0.51428 0.57174 Alpha virt. eigenvalues -- 0.66832 0.83509 0.90949 0.96426 0.97100 Alpha virt. eigenvalues -- 1.03804 1.08821 1.10712 1.12648 1.13212 Alpha virt. eigenvalues -- 1.14084 1.31368 1.32303 1.38034 1.40594 Alpha virt. eigenvalues -- 1.44606 1.49699 1.60655 1.68676 1.69146 Alpha virt. eigenvalues -- 1.83645 1.97911 2.22940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209104 0.541607 0.401719 -0.052806 -0.050319 0.319295 2 C 0.541607 5.193058 -0.040401 0.398266 0.396502 -0.080296 3 H 0.401719 -0.040401 0.447007 0.002143 -0.002513 -0.038503 4 H -0.052806 0.398266 0.002143 0.460365 -0.021441 -0.001495 5 H -0.050319 0.396502 -0.002513 -0.021441 0.457782 0.002444 6 C 0.319295 -0.080296 -0.038503 -0.001495 0.002444 5.209104 7 C -0.080296 -0.003569 0.001917 0.000689 -0.000039 0.541607 8 H -0.038503 0.001917 -0.000479 0.000058 -0.000040 0.401719 9 H 0.002444 -0.000039 -0.000040 -0.000031 0.000000 -0.050319 10 H -0.001495 0.000689 0.000058 0.002512 -0.000031 -0.052806 7 8 9 10 1 C -0.080296 -0.038503 0.002444 -0.001495 2 C -0.003569 0.001917 -0.000039 0.000689 3 H 0.001917 -0.000479 -0.000040 0.000058 4 H 0.000689 0.000058 -0.000031 0.002512 5 H -0.000039 -0.000040 0.000000 -0.000031 6 C 0.541607 0.401719 -0.050319 -0.052806 7 C 5.193058 -0.040401 0.396502 0.398266 8 H -0.040401 0.447007 -0.002513 0.002143 9 H 0.396502 -0.002513 0.457782 -0.021441 10 H 0.398266 0.002143 -0.021441 0.460365 Mulliken charges: 1 1 C -0.250750 2 C -0.407736 3 H 0.229092 4 H 0.211739 5 H 0.217655 6 C -0.250750 7 C -0.407736 8 H 0.229092 9 H 0.217655 10 H 0.211739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021659 2 C 0.021659 6 C -0.021659 7 C 0.021659 APT charges: 1 1 C 0.039160 2 C -0.150903 3 H 0.023386 4 H 0.048381 5 H 0.039976 6 C 0.039160 7 C -0.150903 8 H 0.023386 9 H 0.039976 10 H 0.048381 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.062546 2 C -0.062546 6 C 0.062546 7 C -0.062546 Electronic spatial extent (au): = 304.8175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0338 Tot= 0.0338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2835 YY= -22.9045 ZZ= -22.5263 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3787 YY= 2.0002 ZZ= 2.3785 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2866 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0269 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2975 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8493 YYYY= -256.2879 ZZZZ= -89.2251 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.8920 XXZZ= -23.0602 YYZZ= -61.6255 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054845931813D+02 E-N=-5.688061471763D+02 KE= 1.537304760938D+02 Symmetry A1 KE= 7.594428608017D+01 Symmetry A2 KE= 2.109147830637D+00 Symmetry B1 KE= 1.842041826943D+00 Symmetry B2 KE= 7.383500035609D+01 Exact polarizability: 10.654 0.000 56.280 0.000 0.000 43.786 Approx polarizability: 9.728 0.000 42.419 0.000 0.000 40.728 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 --- -150.9367 -0.0012 -0.0011 -0.0007 8.4685 11.0084 Low frequencies --- 17.6002 335.4976 573.4751 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.3176389 0.7588492 0.2349095 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -2.9211341 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 -- -150.9367 335.4976 573.4751 Red. masses -- 1.4459 2.5924 1.1777 Frc consts -- 0.0194 0.1719 0.2282 IR Inten -- 0.0000 0.0018 21.2697 Raman Activ -- 0.0756 10.4817 2.3274 Depolar (P) -- 0.7500 0.4363 0.7500 Depolar (U) -- 0.8571 0.6075 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 0.01 -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 -0.47 0.00 0.00 0.00 -0.12 -0.03 0.31 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 -0.15 0.00 0.00 0.00 0.21 0.36 0.54 0.00 0.00 6 6 0.12 0.00 0.00 0.00 -0.01 -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 0.47 0.00 0.00 0.00 0.12 -0.03 0.31 0.00 0.00 9 1 0.15 0.00 0.00 0.00 -0.21 0.36 0.54 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 -- 634.7547 841.7904 917.1850 Red. masses -- 2.1249 1.6622 2.7034 Frc consts -- 0.5044 0.6940 1.3399 IR Inten -- 5.1570 0.0000 0.0199 Raman Activ -- 0.4534 30.4457 4.0839 Depolar (P) -- 0.7500 0.7500 0.5064 Depolar (U) -- 0.8571 0.8571 0.6724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.17 0.17 0.00 0.00 0.00 0.22 0.08 2 6 0.00 -0.08 0.05 -0.01 0.00 0.00 0.00 0.15 -0.05 3 1 0.00 0.03 0.20 -0.04 0.00 0.00 0.00 0.22 0.09 4 1 0.00 -0.48 0.21 0.29 0.00 0.00 0.00 -0.24 0.08 5 1 0.00 -0.04 -0.36 -0.62 0.00 0.00 0.00 0.19 -0.52 6 6 0.00 0.12 -0.17 -0.17 0.00 0.00 0.00 -0.22 0.08 7 6 0.00 -0.08 -0.05 0.01 0.00 0.00 0.00 -0.15 -0.05 8 1 0.00 0.03 -0.20 0.04 0.00 0.00 0.00 -0.22 0.09 9 1 0.00 -0.04 0.36 0.62 0.00 0.00 0.00 -0.19 -0.52 10 1 0.00 -0.48 -0.21 -0.29 0.00 0.00 0.00 0.24 0.08 7 8 9 A2 B1 B1 Frequencies -- 1103.8510 1113.0214 1166.2655 Red. masses -- 1.2460 1.2666 1.1668 Frc consts -- 0.8945 0.9244 0.9351 IR Inten -- 0.0000 155.0985 10.5090 Raman Activ -- 4.3567 0.7190 0.4884 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 2 6 -0.10 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 3 1 0.26 0.00 0.00 -0.18 0.00 0.00 -0.56 0.00 0.00 4 1 0.57 0.00 0.00 -0.57 0.00 0.00 -0.18 0.00 0.00 5 1 0.31 0.00 0.00 -0.36 0.00 0.00 0.38 0.00 0.00 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 7 6 0.10 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 8 1 -0.26 0.00 0.00 -0.18 0.00 0.00 -0.56 0.00 0.00 9 1 -0.31 0.00 0.00 -0.36 0.00 0.00 0.38 0.00 0.00 10 1 -0.57 0.00 0.00 -0.57 0.00 0.00 -0.18 0.00 0.00 10 11 12 A2 A1 B2 Frequencies -- 1173.0386 1180.5701 1248.2390 Red. masses -- 1.3029 1.3199 1.5630 Frc consts -- 1.0563 1.0839 1.4348 IR Inten -- 0.0000 0.0332 16.0716 Raman Activ -- 15.6268 2.2306 7.3501 Depolar (P) -- 0.7500 0.4674 0.7500 Depolar (U) -- 0.8571 0.6370 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.00 -0.07 -0.06 0.00 0.08 0.06 2 6 0.06 0.00 0.00 0.00 0.04 0.06 0.00 -0.12 -0.01 3 1 0.60 0.00 0.00 0.00 -0.43 0.10 0.00 0.32 -0.05 4 1 0.07 0.00 0.00 0.00 -0.37 0.21 0.00 0.30 -0.16 5 1 -0.35 0.00 0.00 0.00 0.07 -0.33 0.00 -0.16 0.48 6 6 0.10 0.00 0.00 0.00 0.07 -0.06 0.00 0.08 -0.06 7 6 -0.06 0.00 0.00 0.00 -0.04 0.06 0.00 -0.12 0.01 8 1 -0.60 0.00 0.00 0.00 0.43 0.10 0.00 0.32 0.05 9 1 0.35 0.00 0.00 0.00 -0.07 -0.33 0.00 -0.16 -0.48 10 1 -0.07 0.00 0.00 0.00 0.37 0.21 0.00 0.30 0.16 13 14 15 B2 A1 B2 Frequencies -- 1460.3490 1511.8287 1609.1138 Red. masses -- 1.3235 1.2498 1.1554 Frc consts -- 1.6629 1.6830 1.7626 IR Inten -- 0.4288 0.0809 3.9647 Raman Activ -- 23.9965 23.4300 10.3670 Depolar (P) -- 0.7500 0.1428 0.7500 Depolar (U) -- 0.8571 0.2499 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.07 0.00 0.02 0.07 0.00 -0.05 0.05 2 6 0.00 0.00 0.09 0.00 -0.01 -0.08 0.00 -0.01 0.03 3 1 0.00 0.50 -0.31 0.00 -0.53 0.33 0.00 0.29 -0.10 4 1 0.00 -0.29 0.21 0.00 0.26 -0.19 0.00 0.40 -0.14 5 1 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 0.05 -0.47 6 6 0.00 -0.02 0.07 0.00 -0.02 0.07 0.00 -0.05 -0.05 7 6 0.00 0.00 -0.09 0.00 0.01 -0.08 0.00 -0.01 -0.03 8 1 0.00 0.50 0.31 0.00 0.53 0.33 0.00 0.29 0.10 9 1 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 0.05 0.47 10 1 0.00 -0.29 -0.21 0.00 -0.26 -0.19 0.00 0.40 0.14 16 17 18 A1 A1 B2 Frequencies -- 1623.5672 1825.8012 1858.5943 Red. masses -- 1.3007 3.7934 3.3763 Frc consts -- 2.0201 7.4505 6.8716 IR Inten -- 12.2385 1.7584 0.3123 Raman Activ -- 44.8780 132.6885 3.2311 Depolar (P) -- 0.2644 0.2678 0.7500 Depolar (U) -- 0.4182 0.4225 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.04 0.00 -0.21 0.15 0.00 0.15 -0.19 2 6 0.00 0.01 0.02 0.00 0.16 -0.19 0.00 -0.13 0.17 3 1 0.00 0.19 -0.09 0.00 0.16 0.01 0.00 -0.42 0.03 4 1 0.00 0.38 -0.13 0.00 -0.46 0.02 0.00 0.34 0.03 5 1 0.00 0.08 -0.52 0.00 0.13 0.34 0.00 -0.12 -0.30 6 6 0.00 0.10 0.04 0.00 0.21 0.15 0.00 0.15 0.19 7 6 0.00 -0.01 0.02 0.00 -0.16 -0.19 0.00 -0.13 -0.17 8 1 0.00 -0.19 -0.09 0.00 -0.16 0.01 0.00 -0.42 -0.03 9 1 0.00 -0.08 -0.52 0.00 -0.13 0.34 0.00 -0.12 0.30 10 1 0.00 -0.38 -0.13 0.00 0.46 0.02 0.00 0.34 -0.03 19 20 21 B2 A1 B2 Frequencies -- 3312.7593 3322.2969 3323.9977 Red. masses -- 1.0749 1.0621 1.0774 Frc consts -- 6.9499 6.9072 7.0136 IR Inten -- 4.0217 21.2065 12.3802 Raman Activ -- 25.6526 63.9436 18.2988 Depolar (P) -- 0.7500 0.3318 0.7500 Depolar (U) -- 0.8571 0.4982 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 2 6 0.00 0.02 -0.01 0.00 0.03 -0.03 0.00 -0.02 0.04 3 1 0.00 0.25 0.55 0.00 0.14 0.31 0.00 0.14 0.32 4 1 0.00 0.08 0.19 0.00 0.15 0.37 0.00 -0.18 -0.46 5 1 0.00 -0.31 -0.03 0.00 -0.47 -0.05 0.00 0.36 0.04 6 6 0.00 -0.02 0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 7 6 0.00 0.02 0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.04 8 1 0.00 0.25 -0.55 0.00 -0.14 0.31 0.00 0.14 -0.32 9 1 0.00 -0.31 0.03 0.00 0.47 -0.05 0.00 0.36 -0.04 10 1 0.00 0.08 -0.19 0.00 -0.15 0.37 0.00 -0.18 0.46 22 23 24 A1 B2 A1 Frequencies -- 3339.8596 3394.1297 3400.6908 Red. masses -- 1.0907 1.1142 1.1142 Frc consts -- 7.1681 7.5629 7.5917 IR Inten -- 5.7348 20.4434 11.8514 Raman Activ -- 199.3410 0.0873 116.9644 Depolar (P) -- 0.1626 0.7500 0.5623 Depolar (U) -- 0.2797 0.8571 0.7198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.03 0.00 -0.06 -0.04 0.00 -0.05 -0.04 3 1 0.00 0.25 0.55 0.00 0.04 0.10 0.00 0.05 0.12 4 1 0.00 -0.12 -0.30 0.00 0.16 0.43 0.00 0.17 0.46 5 1 0.00 0.17 0.02 0.00 0.52 0.04 0.00 0.49 0.04 6 6 0.00 0.02 -0.05 0.00 0.00 0.01 0.00 0.01 -0.01 7 6 0.00 0.01 0.03 0.00 -0.06 0.04 0.00 0.05 -0.04 8 1 0.00 -0.25 0.55 0.00 0.04 -0.10 0.00 -0.05 0.12 9 1 0.00 -0.17 0.02 0.00 0.52 -0.04 0.00 -0.49 0.04 10 1 0.00 0.12 -0.30 0.00 0.16 -0.43 0.00 -0.17 0.46 ------------------- - 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 -- 82.56883 314.96711 397.53594 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) 1.04899 0.27499 0.21788 Rotational constants (GHZ): 21.85741 5.72994 4.53982 1 imaginary frequencies ignored. Zero-point vibrational energy 240872.1 (Joules/Mol) 57.56982 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 482.71 825.10 913.27 1211.15 1319.62 (Kelvin) 1588.19 1601.39 1677.99 1687.74 1698.57 1795.94 2101.11 2175.18 2315.15 2335.95 2626.92 2674.10 4766.32 4780.04 4782.49 4805.31 4883.39 4892.83 Zero-point correction= 0.091743 (Hartree/Particle) Thermal correction to Energy= 0.095525 Thermal correction to Enthalpy= 0.096469 Thermal correction to Gibbs Free Energy= 0.066476 Sum of electronic and zero-point Energies= -153.962200 Sum of electronic and thermal Energies= -153.958418 Sum of electronic and thermal Enthalpies= -153.957474 Sum of electronic and thermal Free Energies= -153.987467 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.943 12.366 63.126 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.474 Vibrational 58.165 6.405 2.769 Vibration 1 0.717 1.605 1.233 Vibration 2 0.930 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.264988D-30 -30.576773 -70.405622 Total V=0 0.418937D+12 11.622149 26.760987 Vib (Bot) 0.932330D-42 -42.030431 -96.778643 Vib (Bot) 1 0.555029D+00 -0.255684 -0.588735 Vib (Bot) 2 0.267451D+00 -0.572755 -1.318817 Vib (V=0) 0.147398D+01 0.168492 0.387967 Vib (V=0) 1 0.124703D+01 0.095878 0.220767 Vib (V=0) 2 0.106704D+01 0.028179 0.064885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.181989D+05 4.260045 9.809117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000392617 -0.000103721 2 6 0.000000000 -0.000046933 0.000124456 3 1 0.000000000 -0.000074400 -0.000057347 4 1 0.000000000 0.000001429 0.000030241 5 1 0.000000000 -0.000138091 0.000006372 6 6 0.000000000 -0.000392617 -0.000103721 7 6 0.000000000 0.000046933 0.000124456 8 1 0.000000000 0.000074400 -0.000057347 9 1 0.000000000 0.000138091 0.000006372 10 1 0.000000000 -0.000001429 0.000030241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392617 RMS 0.000118729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000238835 RMS 0.000077811 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 --- -0.00325 0.02999 0.03131 0.03500 0.03633 Eigenvalues --- 0.05207 0.05226 0.12589 0.12936 0.13675 Eigenvalues --- 0.13806 0.16331 0.16568 0.20888 0.22687 Eigenvalues --- 0.37524 0.39209 0.39326 0.39760 0.39981 Eigenvalues --- 0.40144 0.40739 0.71913 0.72740 Eigenvalue 1 is -3.25D-03 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D12 1 0.52122 0.49454 0.49454 0.46787 0.07336 D1 D2 D11 D10 D3 1 0.07336 0.04763 0.04763 0.04577 0.04577 Angle between quadratic step and forces= 33.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029065 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.92D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49494 -0.00024 0.00000 -0.00036 -0.00036 2.49457 R2 2.03165 -0.00008 0.00000 -0.00022 -0.00022 2.03143 R3 2.79326 0.00013 0.00000 0.00062 0.00062 2.79389 R4 2.02805 -0.00003 0.00000 -0.00008 -0.00008 2.02798 R5 2.02750 -0.00014 0.00000 -0.00033 -0.00033 2.02717 R6 2.49494 -0.00024 0.00000 -0.00036 -0.00036 2.49457 R7 2.03165 -0.00008 0.00000 -0.00022 -0.00022 2.03143 R8 2.02750 -0.00014 0.00000 -0.00033 -0.00033 2.02717 R9 2.02805 -0.00003 0.00000 -0.00008 -0.00008 2.02798 A1 2.06972 0.00007 0.00000 0.00050 0.00050 2.07022 A2 2.21081 -0.00004 0.00000 -0.00021 -0.00021 2.21061 A3 2.00265 -0.00002 0.00000 -0.00029 -0.00029 2.00236 A4 2.14093 0.00000 0.00000 -0.00003 -0.00003 2.14090 A5 2.11568 -0.00002 0.00000 -0.00007 -0.00007 2.11562 A6 2.02657 0.00002 0.00000 0.00010 0.00010 2.02667 A7 2.21081 -0.00004 0.00000 -0.00021 -0.00021 2.21061 A8 2.00265 -0.00002 0.00000 -0.00029 -0.00029 2.00236 A9 2.06972 0.00007 0.00000 0.00050 0.00050 2.07022 A10 2.11568 -0.00002 0.00000 -0.00007 -0.00007 2.11562 A11 2.14093 0.00000 0.00000 -0.00003 -0.00003 2.14090 A12 2.02657 0.00002 0.00000 0.00010 0.00010 2.02667 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 0.000239 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.461500D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0751 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.4781 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0732 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0729 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.3203 -DE/DX = -0.0002 ! ! R7 R(6,8) 1.0751 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.0729 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5865 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 126.6701 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.7434 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.6663 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.2198 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.1139 -DE/DX = 0.0 ! ! A7 A(1,6,7) 126.6701 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.7434 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5865 -DE/DX = 0.0001 ! ! A10 A(6,7,9) 121.2198 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.6663 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.1139 -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|RHF|3-21G|C4H6|PTF11|12-Feb-2014|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Titl e Card Required||0,1|C,0.,0.7390653449,0.5553805741|C,0.,1.5275362024, -0.503585813|H,0.,1.189055438,1.5317813648|H,0.,1.1488251912,-1.507745 3041|H,0.,2.5955948523,-0.4016781718|C,0.,-0.7390653449,0.5553805741|C ,0.,-1.5275362024,-0.503585813|H,0.,-1.189055438,1.5317813648|H,0.,-2. 5955948523,-0.4016781718|H,0.,-1.1488251912,-1.5077453041||Version=EM6 4W-G09RevD.01|State=1-A1|HF=-154.053943|RMSD=4.422e-010|RMSF=1.187e-00 4|ZeroPoint=0.0917434|Thermal=0.0955251|Dipole=0.,0.,0.0133116|DipoleD eriv=-0.1518934,0.,0.,0.,0.1852968,0.1114305,0.,0.3034228,0.0840774,-0 .3506313,0.,0.,0.,-0.1094483,0.0419439,0.,0.0581632,0.0073694,0.159932 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THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 21:37:51 2014.