Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4168. 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 fethylene.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. 0.66296 C 0. 0. -0.66296 H 0. 0.92404 1.25654 H 0. -0.92404 1.25654 H 0. -0.92404 -1.25654 H 0. 0.92404 -1.25654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5681 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5681 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 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 0.000000 0.662958 2 6 0 0.000000 0.000000 -0.662958 3 1 0 0.000000 0.924038 1.256543 4 1 0 0.000000 -0.924038 1.256543 5 1 0 0.000000 -0.924038 -1.256543 6 1 0 0.000000 0.924038 -1.256543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098267 2.130336 1.848076 0.000000 5 H 2.130336 1.098267 3.119453 2.513086 0.000000 6 H 2.130336 1.098267 2.513086 3.119453 1.848076 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662958 2 6 0 0.000000 0.000000 -0.662958 3 1 0 0.000000 0.924038 1.256543 4 1 0 0.000000 -0.924038 1.256543 5 1 0 0.000000 -0.924038 -1.256543 6 1 0 0.000000 0.924038 -1.256543 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8224270 29.8804961 24.8276988 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2263325960 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 38 RedAO= T EigKep= 1.07D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164931. 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) = -78.5870252425 A.U. after 9 cycles NFock= 9 Conv=0.67D-09 -V/T= 2.0111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18654 -10.18562 -0.75441 -0.57581 -0.46028 Alpha occ. eigenvalues -- -0.41970 -0.34892 -0.26787 Alpha virt. eigenvalues -- 0.01952 0.12176 0.13484 0.15277 0.24296 Alpha virt. eigenvalues -- 0.33614 0.48014 0.54714 0.56663 0.63686 Alpha virt. eigenvalues -- 0.65914 0.70052 0.83919 0.86473 0.92647 Alpha virt. eigenvalues -- 0.93490 1.10735 1.19669 1.46348 1.54523 Alpha virt. eigenvalues -- 1.83692 1.87698 1.97791 2.08827 2.26476 Alpha virt. eigenvalues -- 2.39044 2.70962 2.71092 4.09453 4.24093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913486 0.688614 0.375699 0.375699 -0.034781 -0.034781 2 C 0.688614 4.913486 -0.034781 -0.034781 0.375699 0.375699 3 H 0.375699 -0.034781 0.565047 -0.044469 0.004935 -0.008399 4 H 0.375699 -0.034781 -0.044469 0.565047 -0.008399 0.004935 5 H -0.034781 0.375699 0.004935 -0.008399 0.565047 -0.044469 6 H -0.034781 0.375699 -0.008399 0.004935 -0.044469 0.565047 Mulliken charges: 1 1 C -0.283935 2 C -0.283935 3 H 0.141968 4 H 0.141968 5 H 0.141968 6 H 0.141968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.7208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0602 YY= -12.2125 ZZ= -11.9169 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9970 YY= 0.8507 ZZ= 1.1463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.6017 YYYY= -26.5376 ZZZZ= -67.0946 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5815 XXZZ= -14.7375 YYZZ= -13.3564 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322633259602D+01 E-N=-2.478023796745D+02 KE= 7.772499542258D+01 Symmetry AG KE= 3.738289902208D+01 Symmetry B1G KE= 3.021439880198D-34 Symmetry B2G KE= 8.205943294491D-33 Symmetry B3G KE= 2.070974414292D+00 Symmetry AU KE= 3.444051915723D-34 Symmetry B1U KE= 3.430918541460D+01 Symmetry B2U KE= 1.869676972272D+00 Symmetry B3U KE= 2.092259599335D+00 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 0.000000000 0.014821016 2 6 0.000000000 0.000000000 -0.014821016 3 1 0.000000000 -0.004583522 -0.005521810 4 1 0.000000000 0.004583522 -0.005521810 5 1 0.000000000 0.004583522 0.005521810 6 1 0.000000000 -0.004583522 0.005521810 ------------------------------------------------------------------- Cartesian Forces: Max 0.014821016 RMS 0.005987585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006840791 RMS 0.003902670 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60481 R2 0.00000 0.33875 R3 0.00000 0.00000 0.33875 R4 0.00000 0.00000 0.00000 0.33875 R5 0.00000 0.00000 0.00000 0.00000 0.33875 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.60481 RFO step: Lambda=-7.42953614D-04 EMin= 3.06874503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01290837 RMS(Int)= 0.00009295 Iteration 2 RMS(Cart)= 0.00010448 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.21D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00378 0.00000 0.00624 0.00624 2.51186 R2 2.07542 -0.00684 0.00000 -0.02015 -0.02015 2.05527 R3 2.07542 -0.00684 0.00000 -0.02015 -0.02015 2.05527 R4 2.07542 -0.00684 0.00000 -0.02015 -0.02015 2.05527 R5 2.07542 -0.00684 0.00000 -0.02015 -0.02015 2.05527 A1 2.14180 -0.00150 0.00000 -0.00933 -0.00933 2.13246 A2 2.14180 -0.00150 0.00000 -0.00933 -0.00933 2.13246 A3 1.99959 0.00300 0.00000 0.01867 0.01867 2.01826 A4 2.14180 -0.00150 0.00000 -0.00933 -0.00933 2.13246 A5 2.14180 -0.00150 0.00000 -0.00933 -0.00933 2.13246 A6 1.99959 0.00300 0.00000 0.01867 0.01867 2.01826 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 Item Value Threshold Converged? Maximum Force 0.006841 0.000015 NO RMS Force 0.003903 0.000010 NO Maximum Displacement 0.023959 0.000060 NO RMS Displacement 0.012892 0.000040 NO Predicted change in Energy=-3.724856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.664608 2 6 0 0.000000 0.000000 -0.664608 3 1 0 0.000000 0.920513 1.243865 4 1 0 0.000000 -0.920513 1.243865 5 1 0 0.000000 -0.920513 -1.243865 6 1 0 0.000000 0.920513 -1.243865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329217 0.000000 3 H 1.087603 2.118871 0.000000 4 H 1.087603 2.118871 1.841026 0.000000 5 H 2.118871 1.087603 3.094862 2.487729 0.000000 6 H 2.118871 1.087603 2.487729 3.094862 1.841026 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.664608 2 6 0 0.000000 0.000000 -0.664608 3 1 0 0.000000 0.920513 1.243865 4 1 0 0.000000 -0.920513 1.243865 5 1 0 0.000000 -0.920513 -1.243865 6 1 0 0.000000 0.920513 -1.243865 --------------------------------------------------------------------- Rotational constants (GHZ): 147.9491391 30.0139624 24.9520258 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3454659271 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 38 RedAO= T EigKep= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfethylene.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) 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=1164931. 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) = -78.5874363205 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0105 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 0.000000000 0.002875628 2 6 0.000000000 0.000000000 -0.002875628 3 1 0.000000000 0.000507162 -0.000726601 4 1 0.000000000 -0.000507162 -0.000726601 5 1 0.000000000 -0.000507162 0.000726601 6 1 0.000000000 0.000507162 0.000726601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875628 RMS 0.001045602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422426 RMS 0.000655366 Search for a local minimum. Step number 2 out of a maximum of 25 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= -4.11D-04 DEPred=-3.72D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 5.0454D-01 1.5612D-01 Trust test= 1.10D+00 RLast= 5.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59388 R2 0.01055 0.34662 R3 0.01055 0.00787 0.34662 R4 0.01055 0.00787 0.00787 0.34662 R5 0.01055 0.00787 0.00787 0.00787 0.34662 A1 0.00446 -0.00457 -0.00457 -0.00457 -0.00457 A2 0.00446 -0.00457 -0.00457 -0.00457 -0.00457 A3 -0.00892 0.00914 0.00914 0.00914 0.00914 A4 0.00446 -0.00457 -0.00457 -0.00457 -0.00457 A5 0.00446 -0.00457 -0.00457 -0.00457 -0.00457 A6 -0.00892 0.00914 0.00914 0.00914 0.00914 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15818 A2 -0.00182 0.15818 A3 0.00363 0.00363 0.15273 A4 -0.00182 -0.00182 0.00363 0.15818 A5 -0.00182 -0.00182 0.00363 -0.00182 0.15818 A6 0.00363 0.00363 -0.00727 0.00363 0.00363 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15273 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03069 0.03069 0.03069 0.13325 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.37288 0.59619 RFO step: Lambda=-2.86879149D-05 EMin= 3.06874503D-02 Quartic linear search produced a step of 0.10650. Iteration 1 RMS(Cart)= 0.00419426 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.62D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51186 0.00142 0.00066 0.00217 0.00284 2.51469 R2 2.05527 0.00004 -0.00215 0.00155 -0.00059 2.05468 R3 2.05527 0.00004 -0.00215 0.00155 -0.00059 2.05468 R4 2.05527 0.00004 -0.00215 0.00155 -0.00059 2.05468 R5 2.05527 0.00004 -0.00215 0.00155 -0.00059 2.05468 A1 2.13246 -0.00061 -0.00099 -0.00351 -0.00450 2.12796 A2 2.13246 -0.00061 -0.00099 -0.00351 -0.00450 2.12796 A3 2.01826 0.00121 0.00199 0.00702 0.00901 2.02727 A4 2.13246 -0.00061 -0.00099 -0.00351 -0.00450 2.12796 A5 2.13246 -0.00061 -0.00099 -0.00351 -0.00450 2.12796 A6 2.01826 0.00121 0.00199 0.00702 0.00901 2.02727 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 Item Value Threshold Converged? Maximum Force 0.001422 0.000015 NO RMS Force 0.000655 0.000010 NO Maximum Displacement 0.006743 0.000060 NO RMS Displacement 0.004193 0.000040 NO Predicted change in Energy=-1.857636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665359 2 6 0 0.000000 0.000000 -0.665359 3 1 0 0.000000 0.922847 1.240296 4 1 0 0.000000 -0.922847 1.240296 5 1 0 0.000000 -0.922847 -1.240296 6 1 0 0.000000 0.922847 -1.240296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330717 0.000000 3 H 1.087290 2.117349 0.000000 4 H 1.087290 2.117349 1.845694 0.000000 5 H 2.117349 1.087290 3.091913 2.480592 0.000000 6 H 2.117349 1.087290 2.480592 3.091913 1.845694 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665359 2 6 0 0.000000 0.000000 -0.665359 3 1 0 0.000000 0.922847 1.240296 4 1 0 0.000000 -0.922847 1.240296 5 1 0 0.000000 -0.922847 -1.240296 6 1 0 0.000000 0.922847 -1.240296 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2016624 30.0349945 24.9451846 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3370772645 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 38 RedAO= T EigKep= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfethylene.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=1164931. 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) = -78.5874578397 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0105 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 0.000000000 0.000291217 2 6 0.000000000 0.000000000 -0.000291217 3 1 0.000000000 0.000218290 -0.000062562 4 1 0.000000000 -0.000218290 -0.000062562 5 1 0.000000000 -0.000218290 0.000062562 6 1 0.000000000 0.000218290 0.000062562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291217 RMS 0.000144506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230847 RMS 0.000136653 Search for a local minimum. Step number 3 out of a maximum of 25 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= -2.15D-05 DEPred=-1.86D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 5.0454D-01 4.7715D-02 Trust test= 1.16D+00 RLast= 1.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59039 R2 0.00325 0.34994 R3 0.00325 0.01120 0.34994 R4 0.00325 0.01120 0.01120 0.34994 R5 0.00325 0.01120 0.01120 0.01120 0.34994 A1 0.00758 -0.00200 -0.00200 -0.00200 -0.00200 A2 0.00758 -0.00200 -0.00200 -0.00200 -0.00200 A3 -0.01516 0.00399 0.00399 0.00399 0.00399 A4 0.00758 -0.00200 -0.00200 -0.00200 -0.00200 A5 0.00758 -0.00200 -0.00200 -0.00200 -0.00200 A6 -0.01516 0.00399 0.00399 0.00399 0.00399 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15623 A2 -0.00377 0.15623 A3 0.00753 0.00753 0.14493 A4 -0.00377 -0.00377 0.00753 0.15623 A5 -0.00377 -0.00377 0.00753 -0.00377 0.15623 A6 0.00753 0.00753 -0.01507 0.00753 0.00753 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14493 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 1 1 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.11261 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.38412 0.59200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.54618084D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20915 -0.20915 Iteration 1 RMS(Cart)= 0.00100789 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51469 0.00017 0.00059 -0.00016 0.00043 2.51512 R2 2.05468 0.00015 -0.00012 0.00045 0.00033 2.05501 R3 2.05468 0.00015 -0.00012 0.00045 0.00033 2.05501 R4 2.05468 0.00015 -0.00012 0.00045 0.00033 2.05501 R5 2.05468 0.00015 -0.00012 0.00045 0.00033 2.05501 A1 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A2 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A3 2.02727 0.00023 0.00188 0.00014 0.00202 2.02929 A4 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A5 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A6 2.02727 0.00023 0.00188 0.00014 0.00202 2.02929 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 Item Value Threshold Converged? Maximum Force 0.000231 0.000015 NO RMS Force 0.000137 0.000010 NO Maximum Displacement 0.001378 0.000060 NO RMS Displacement 0.001008 0.000040 NO Predicted change in Energy=-8.362043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665472 2 6 0 0.000000 0.000000 -0.665472 3 1 0 0.000000 0.923576 1.239569 4 1 0 0.000000 -0.923576 1.239569 5 1 0 0.000000 -0.923576 -1.239569 6 1 0 0.000000 0.923576 -1.239569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330945 0.000000 3 H 1.087465 2.117115 0.000000 4 H 1.087465 2.117115 1.847152 0.000000 5 H 2.117115 1.087465 3.091617 2.479138 0.000000 6 H 2.117115 1.087465 2.479138 3.091617 1.847152 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665472 2 6 0 0.000000 0.000000 -0.665472 3 1 0 0.000000 0.923576 1.239569 4 1 0 0.000000 -0.923576 1.239569 5 1 0 0.000000 -0.923576 -1.239569 6 1 0 0.000000 0.923576 -1.239569 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9693674 30.0414902 24.9429830 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3332492877 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 38 RedAO= T EigKep= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfethylene.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=1164931. 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) = -78.5874586865 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0105 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 0.000000000 -0.000002107 2 6 0.000000000 0.000000000 0.000002107 3 1 0.000000000 0.000008925 0.000004834 4 1 0.000000000 -0.000008925 0.000004834 5 1 0.000000000 -0.000008925 -0.000004834 6 1 0.000000000 0.000008925 -0.000004834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008925 RMS 0.000004836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010132 RMS 0.000005597 Search for a local minimum. Step number 4 out of a maximum of 25 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= -8.47D-07 DEPred=-8.36D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.59D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58811 R2 0.00442 0.34361 R3 0.00442 0.00486 0.34361 R4 0.00442 0.00486 0.00486 0.34361 R5 0.00442 0.00486 0.00486 0.00486 0.34361 A1 0.00825 -0.00181 -0.00181 -0.00181 -0.00181 A2 0.00825 -0.00181 -0.00181 -0.00181 -0.00181 A3 -0.01650 0.00362 0.00362 0.00362 0.00362 A4 0.00825 -0.00181 -0.00181 -0.00181 -0.00181 A5 0.00825 -0.00181 -0.00181 -0.00181 -0.00181 A6 -0.01650 0.00362 0.00362 0.00362 0.00362 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15624 A2 -0.00376 0.15624 A3 0.00751 0.00751 0.14497 A4 -0.00376 -0.00376 0.00751 0.15624 A5 -0.00376 -0.00376 0.00751 -0.00376 0.15624 A6 0.00751 0.00751 -0.01503 0.00751 0.00751 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14497 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 0 1 1 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.11251 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.35861 0.59011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05309 -0.06348 0.01039 Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.88D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51512 0.00001 -0.00001 0.00002 0.00001 2.51513 R2 2.05501 0.00001 0.00002 0.00000 0.00003 2.05504 R3 2.05501 0.00001 0.00002 0.00000 0.00003 2.05504 R4 2.05501 0.00001 0.00002 0.00000 0.00003 2.05504 R5 2.05501 0.00001 0.00002 0.00000 0.00003 2.05504 A1 2.12695 0.00000 -0.00001 0.00000 0.00000 2.12695 A2 2.12695 0.00000 -0.00001 0.00000 0.00000 2.12695 A3 2.02929 0.00000 0.00001 -0.00001 0.00001 2.02929 A4 2.12695 0.00000 -0.00001 0.00000 0.00000 2.12695 A5 2.12695 0.00000 -0.00001 0.00000 0.00000 2.12695 A6 2.02929 0.00000 0.00001 -0.00001 0.00001 2.02929 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 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-6.205088D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8652 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8652 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2697 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8652 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8652 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2697 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 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 0.000000 0.665472 2 6 0 0.000000 0.000000 -0.665472 3 1 0 0.000000 0.923576 1.239569 4 1 0 0.000000 -0.923576 1.239569 5 1 0 0.000000 -0.923576 -1.239569 6 1 0 0.000000 0.923576 -1.239569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330945 0.000000 3 H 1.087465 2.117115 0.000000 4 H 1.087465 2.117115 1.847152 0.000000 5 H 2.117115 1.087465 3.091617 2.479138 0.000000 6 H 2.117115 1.087465 2.479138 3.091617 1.847152 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665472 2 6 0 0.000000 0.000000 -0.665472 3 1 0 0.000000 0.923576 1.239569 4 1 0 0.000000 -0.923576 1.239569 5 1 0 0.000000 -0.923576 -1.239569 6 1 0 0.000000 0.923576 -1.239569 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9693674 30.0414902 24.9429830 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18427 -10.18338 -0.75474 -0.57734 -0.46467 Alpha occ. eigenvalues -- -0.41641 -0.35321 -0.26663 Alpha virt. eigenvalues -- 0.01879 0.12237 0.14025 0.15757 0.24406 Alpha virt. eigenvalues -- 0.33237 0.48035 0.54846 0.56855 0.63727 Alpha virt. eigenvalues -- 0.65523 0.69903 0.84750 0.87220 0.93172 Alpha virt. eigenvalues -- 0.94111 1.10573 1.21577 1.46273 1.54518 Alpha virt. eigenvalues -- 1.83289 1.89029 1.98792 2.08824 2.28543 Alpha virt. eigenvalues -- 2.38624 2.70148 2.70532 4.09689 4.24635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914254 0.687091 0.377545 0.377545 -0.035490 -0.035490 2 C 0.687091 4.914254 -0.035490 -0.035490 0.377545 0.377545 3 H 0.377545 -0.035490 0.562350 -0.043549 0.005144 -0.008729 4 H 0.377545 -0.035490 -0.043549 0.562350 -0.008729 0.005144 5 H -0.035490 0.377545 0.005144 -0.008729 0.562350 -0.043549 6 H -0.035490 0.377545 -0.008729 0.005144 -0.043549 0.562350 Mulliken charges: 1 1 C -0.285457 2 C -0.285457 3 H 0.142729 4 H 0.142729 5 H 0.142729 6 H 0.142729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.2146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0313 YY= -12.1181 ZZ= -11.9972 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9824 YY= 0.9307 ZZ= 1.0517 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.5784 YYYY= -26.1750 ZZZZ= -66.7279 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5222 XXZZ= -14.5834 YYZZ= -13.2611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333324928768D+01 E-N=-2.480520125356D+02 KE= 7.777013677641D+01 Symmetry AG KE= 3.738153147307D+01 Symmetry B1G KE= 3.036184762031D-34 Symmetry B2G KE= 3.002705584233D-33 Symmetry B3G KE= 2.094492140736D+00 Symmetry AU KE= 3.436679989985D-34 Symmetry B1U KE= 3.432917478476D+01 Symmetry B2U KE= 1.878405981399D+00 Symmetry B3U KE= 2.086532396441D+00 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d)|C2H4|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.,0.6654723291|C,0.,0.,-0.6654723291 |H,0.,0.9235759566,1.2395689938|H,0.,-0.9235759566,1.2395689938|H,0.,- 0.9235759566,-1.2395689938|H,0.,0.9235759566,-1.2395689938||Version=EM 64W-G09RevD.01|State=1-AG|HF=-78.5874587|RMSD=6.147e-009|RMSF=4.836e-0 06|Dipole=0.,0.,0.|Quadrupole=-1.4738659,0.6919734,0.7818924,0.,0.,0.| PG=D02H [C2"(C1.C1),SG(H4)]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 20:24:57 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\ptfethylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.6654723291 C,0,0.,0.,-0.6654723291 H,0,0.,0.9235759566,1.2395689938 H,0,0.,-0.9235759566,1.2395689938 H,0,0.,-0.9235759566,-1.2395689938 H,0,0.,0.9235759566,-1.2395689938 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.8652 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8652 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.2697 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.8652 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.8652 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 116.2697 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 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 0.000000 0.665472 2 6 0 0.000000 0.000000 -0.665472 3 1 0 0.000000 0.923576 1.239569 4 1 0 0.000000 -0.923576 1.239569 5 1 0 0.000000 -0.923576 -1.239569 6 1 0 0.000000 0.923576 -1.239569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330945 0.000000 3 H 1.087465 2.117115 0.000000 4 H 1.087465 2.117115 1.847152 0.000000 5 H 2.117115 1.087465 3.091617 2.479138 0.000000 6 H 2.117115 1.087465 2.479138 3.091617 1.847152 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665472 2 6 0 0.000000 0.000000 -0.665472 3 1 0 0.000000 0.923576 1.239569 4 1 0 0.000000 -0.923576 1.239569 5 1 0 0.000000 -0.923576 -1.239569 6 1 0 0.000000 0.923576 -1.239569 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9693674 30.0414902 24.9429830 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3332492877 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 38 RedAO= T EigKep= 1.08D-02 NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 1 10 5 3 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Reactants\ptfethylene.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) Keep R1 ints in memory in symmetry-blocked form, NReq=1164931. 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) = -78.5874586865 A.U. after 1 cycles NFock= 1 Conv=0.56D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1140710. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.67D-15 1.11D-08 XBig12= 3.13D+01 4.79D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.67D-15 1.11D-08 XBig12= 6.93D+00 1.07D+00. 9 vectors produced by pass 2 Test12= 2.67D-15 1.11D-08 XBig12= 1.41D-01 1.34D-01. 9 vectors produced by pass 3 Test12= 2.67D-15 1.11D-08 XBig12= 8.39D-04 1.65D-02. 9 vectors produced by pass 4 Test12= 2.67D-15 1.11D-08 XBig12= 3.63D-06 7.68D-04. 7 vectors produced by pass 5 Test12= 2.67D-15 1.11D-08 XBig12= 2.49D-09 1.52D-05. 2 vectors produced by pass 6 Test12= 2.67D-15 1.11D-08 XBig12= 2.54D-12 4.76D-07. 1 vectors produced by pass 7 Test12= 2.67D-15 1.11D-08 XBig12= 2.26D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.11D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 19.90 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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18427 -10.18338 -0.75474 -0.57734 -0.46467 Alpha occ. eigenvalues -- -0.41641 -0.35321 -0.26663 Alpha virt. eigenvalues -- 0.01879 0.12237 0.14025 0.15757 0.24406 Alpha virt. eigenvalues -- 0.33237 0.48035 0.54846 0.56855 0.63727 Alpha virt. eigenvalues -- 0.65523 0.69903 0.84750 0.87220 0.93172 Alpha virt. eigenvalues -- 0.94111 1.10573 1.21577 1.46273 1.54518 Alpha virt. eigenvalues -- 1.83289 1.89029 1.98792 2.08824 2.28543 Alpha virt. eigenvalues -- 2.38624 2.70148 2.70532 4.09689 4.24635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914254 0.687091 0.377545 0.377545 -0.035490 -0.035490 2 C 0.687091 4.914254 -0.035490 -0.035490 0.377545 0.377545 3 H 0.377545 -0.035490 0.562350 -0.043549 0.005144 -0.008729 4 H 0.377545 -0.035490 -0.043549 0.562350 -0.008729 0.005144 5 H -0.035490 0.377545 0.005144 -0.008729 0.562350 -0.043549 6 H -0.035490 0.377545 -0.008729 0.005144 -0.043549 0.562350 Mulliken charges: 1 1 C -0.285457 2 C -0.285457 3 H 0.142729 4 H 0.142729 5 H 0.142729 6 H 0.142729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.041083 2 C -0.041083 3 H 0.020541 4 H 0.020541 5 H 0.020541 6 H 0.020541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.2146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0313 YY= -12.1181 ZZ= -11.9972 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9824 YY= 0.9307 ZZ= 1.0517 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.5784 YYYY= -26.1750 ZZZZ= -66.7279 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5222 XXZZ= -14.5834 YYZZ= -13.2611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333324928768D+01 E-N=-2.480520124888D+02 KE= 7.777013677063D+01 Symmetry AG KE= 3.738153146720D+01 Symmetry B1G KE= 3.036184783079D-34 Symmetry B2G KE= 1.362185612669D-32 Symmetry B3G KE= 2.094492152533D+00 Symmetry AU KE= 3.436679980382D-34 Symmetry B1U KE= 3.432917477610D+01 Symmetry B2U KE= 1.878405988385D+00 Symmetry B3U KE= 2.086532386410D+00 Exact polarizability: 8.511 0.000 20.407 0.000 0.000 30.780 Approx polarizability: 11.018 0.000 25.280 0.000 0.000 46.717 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 --- -4.7728 -3.4085 -0.0010 -0.0007 -0.0004 2.6265 Low frequencies --- 834.7584 956.0916 976.0679 Diagonal vibrational polarizability: 2.3442724 0.1139923 0.1138928 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 B2U B2G B3U Frequencies -- 834.7584 956.0916 976.0679 Red. masses -- 1.0427 1.5207 1.1607 Frc consts -- 0.4281 0.8190 0.6515 IR Inten -- 0.7356 0.0000 82.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.15 0.00 0.00 0.08 0.00 0.00 2 6 0.00 -0.04 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 3 1 0.00 0.24 -0.44 -0.49 0.00 0.00 -0.50 0.00 0.00 4 1 0.00 0.24 0.44 -0.49 0.00 0.00 -0.50 0.00 0.00 5 1 0.00 0.24 -0.44 0.49 0.00 0.00 -0.50 0.00 0.00 6 1 0.00 0.24 0.44 0.49 0.00 0.00 -0.50 0.00 0.00 4 5 6 AU B3G AG Frequencies -- 1070.0124 1247.9364 1395.8001 Red. masses -- 1.0078 1.5257 1.2268 Frc consts -- 0.6798 1.3999 1.4082 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.10 2 6 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.10 3 1 0.50 0.00 0.00 0.00 -0.14 0.47 0.00 -0.20 0.45 4 1 -0.50 0.00 0.00 0.00 -0.14 -0.47 0.00 0.20 0.45 5 1 0.50 0.00 0.00 0.00 0.14 -0.47 0.00 0.20 -0.45 6 1 -0.50 0.00 0.00 0.00 0.14 0.47 0.00 -0.20 -0.45 7 8 9 B1U AG B1U Frequencies -- 1494.2926 1720.2113 3151.9815 Red. masses -- 1.1119 3.1123 1.0478 Frc consts -- 1.4628 5.4262 6.1331 IR Inten -- 5.2411 0.0000 18.7270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 2 6 0.00 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 3 1 0.00 0.28 -0.41 0.00 0.38 -0.24 0.00 0.43 0.25 4 1 0.00 -0.28 -0.41 0.00 -0.38 -0.24 0.00 -0.43 0.25 5 1 0.00 0.28 -0.41 0.00 -0.38 0.24 0.00 0.43 0.25 6 1 0.00 -0.28 -0.41 0.00 0.38 0.24 0.00 -0.43 0.25 10 11 12 AG B3G B2U Frequencies -- 3167.4319 3222.3034 3247.8548 Red. masses -- 1.0737 1.1149 1.1176 Frc consts -- 6.3468 6.8208 6.9461 IR Inten -- 0.0000 0.0000 33.5474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.07 0.00 2 6 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.07 0.00 3 1 0.00 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 4 1 0.00 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 5 1 0.00 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 6 1 0.00 -0.43 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 ------------------- - 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 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.27971 60.07496 72.35467 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.05341 1.44176 1.19707 Rotational constants (GHZ): 146.96937 30.04149 24.94298 Zero-point vibrational energy 134488.6 (Joules/Mol) 32.14355 (Kcal/Mol) Vibrational temperatures: 1201.03 1375.60 1404.34 1539.51 1795.50 (Kelvin) 2008.24 2149.95 2475.00 4534.99 4557.22 4636.17 4672.93 Zero-point correction= 0.051224 (Hartree/Particle) Thermal correction to Energy= 0.054266 Thermal correction to Enthalpy= 0.055210 Thermal correction to Gibbs Free Energy= 0.030349 Sum of electronic and zero-point Energies= -78.536235 Sum of electronic and thermal Energies= -78.533193 Sum of electronic and thermal Enthalpies= -78.532249 Sum of electronic and thermal Free Energies= -78.557110 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.052 8.089 52.325 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.864 Vibrational 32.275 2.128 0.535 Q Log10(Q) Ln(Q) Total Bot 0.109792D-13 -13.959431 -32.142777 Total V=0 0.399879D+10 9.601929 22.109259 Vib (Bot) 0.287865D-23 -23.540811 -54.204721 Vib (V=0) 0.104845D+01 0.020548 0.047315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.653823D+03 2.815460 6.482837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000002114 2 6 0.000000000 0.000000000 0.000002114 3 1 0.000000000 0.000008926 0.000004835 4 1 0.000000000 -0.000008926 0.000004835 5 1 0.000000000 -0.000008926 -0.000004835 6 1 0.000000000 0.000008926 -0.000004835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008926 RMS 0.000004837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010133 RMS 0.000005597 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65040 R2 0.00712 0.36077 R3 0.00712 0.00269 0.36077 R4 0.00712 -0.00042 0.00075 0.36077 R5 0.00712 0.00075 -0.00042 0.00269 0.36077 A1 0.01077 0.00439 -0.01157 0.00440 -0.00342 A2 0.01077 -0.01157 0.00439 -0.00342 0.00440 A3 -0.02154 0.00718 0.00718 -0.00098 -0.00098 A4 0.01077 0.00440 -0.00342 0.00439 -0.01157 A5 0.01077 -0.00342 0.00440 -0.01157 0.00439 A6 -0.02154 -0.00098 -0.00098 0.00718 0.00718 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08251 A2 -0.04519 0.08251 A3 -0.03732 -0.03732 0.07464 A4 0.01066 -0.00922 -0.00143 0.08251 A5 -0.00922 0.01066 -0.00143 -0.04519 0.08251 A6 -0.00143 -0.00143 0.00287 -0.03732 -0.03732 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07464 D1 0.00000 0.03201 D2 0.00000 0.00831 0.02509 D3 0.00000 0.00831 -0.00846 0.02509 D4 0.00000 -0.01538 0.00831 0.00831 0.03201 ITU= 0 Eigenvalues --- 0.03326 0.03355 0.04739 0.10688 0.10756 Eigenvalues --- 0.11313 0.14491 0.35951 0.35959 0.36372 Eigenvalues --- 0.36391 0.65362 Angle between quadratic step and forces= 11.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.97D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51512 0.00001 0.00000 0.00001 0.00001 2.51513 R2 2.05501 0.00001 0.00000 0.00003 0.00003 2.05504 R3 2.05501 0.00001 0.00000 0.00003 0.00003 2.05504 R4 2.05501 0.00001 0.00000 0.00003 0.00003 2.05504 R5 2.05501 0.00001 0.00000 0.00003 0.00003 2.05504 A1 2.12695 0.00000 0.00000 0.00000 0.00000 2.12695 A2 2.12695 0.00000 0.00000 0.00000 0.00000 2.12695 A3 2.02929 0.00000 0.00000 0.00001 0.00001 2.02929 A4 2.12695 0.00000 0.00000 0.00000 0.00000 2.12695 A5 2.12695 0.00000 0.00000 0.00000 0.00000 2.12695 A6 2.02929 0.00000 0.00000 0.00001 0.00001 2.02929 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 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-6.063681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8652 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8652 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2697 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8652 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8652 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2697 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d)|C2H4|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.,0.6654723291|C,0.,0.,-0.66547 23291|H,0.,0.9235759566,1.2395689938|H,0.,-0.9235759566,1.2395689938|H ,0.,-0.9235759566,-1.2395689938|H,0.,0.9235759566,-1.2395689938||Versi on=EM64W-G09RevD.01|State=1-AG|HF=-78.5874587|RMSD=5.636e-010|RMSF=4.8 37e-006|ZeroPoint=0.051224|Thermal=0.054266|Dipole=0.,0.,0.|DipoleDeri v=-0.2710307,0.,0.,0.,0.1359492,0.,0.,0.,0.0118329,-0.2710307,0.,0.,0. ,0.1359492,0.,0.,0.,0.0118329,0.1355153,0.,0.,0.,-0.0679746,-0.0784452 ,0.,-0.0588532,-0.0059165,0.1355153,0.,0.,0.,-0.0679746,0.0784452,0.,0 .0588532,-0.0059165,0.1355153,0.,0.,0.,-0.0679746,-0.0784452,0.,-0.058 8532,-0.0059165,0.1355153,0.,0.,0.,-0.0679746,0.0784452,0.,0.0588532,- 0.0059165|Polar=8.5112281,0.,20.4070396,0.,0.,30.7798494|PG=D02H [C2"( C1.C1),SG(H4)]|NImag=0||0.10753110,0.,0.64098966,0.,0.,0.88046314,-0.0 4531043,0.,0.,0.10753110,0.,-0.11562248,0.,0.,0.64098966,0.,0.,-0.5890 9931,0.,0.,0.88046314,-0.03607019,0.,0.,0.00495986,0.,0.,0.02420106,0. ,-0.26679256,-0.12491148,0.,0.00410897,0.00165892,0.,0.27674292,0.,-0. 12118980,-0.13214481,0.,-0.03019053,-0.01353711,0.,0.13654584,0.138914 61,-0.03607019,0.,0.,0.00495986,0.,0.,0.00236738,0.,0.,0.02420106,0.,- 0.26679256,0.12491148,0.,0.00410897,-0.00165892,0.,-0.01699506,0.01388 457,0.,0.27674292,0.,0.12118981,-0.13214481,0.,0.03019053,-0.01353711, 0.,-0.01388457,0.01034426,0.,-0.13654584,0.13891461,0.00495986,0.,0.,- 0.03607019,0.,0.,0.01318766,0.,0.,-0.00864576,0.,0.,0.02420106,0.,0.00 410897,0.00165892,0.,-0.26679256,-0.12491148,0.,0.00156238,0.00077060, 0.,0.00137336,-0.00017932,0.,0.27674292,0.,-0.03019053,-0.01353711,0., -0.12118981,-0.13214481,0.,0.00077060,-0.00502961,0.,0.00017932,0.0014 5267,0.,0.13654584,0.13891461,0.00495986,0.,0.,-0.03607019,0.,0.,-0.00 864576,0.,0.,0.01318766,0.,0.,0.00236738,0.,0.,0.02420106,0.,0.0041089 7,-0.00165892,0.,-0.26679256,0.12491148,0.,0.00137336,0.00017932,0.,0. 00156238,-0.00077060,0.,-0.01699506,0.01388457,0.,0.27674292,0.,0.0301 9053,-0.01353711,0.,0.12118980,-0.13214481,0.,-0.00017932,0.00145267,0 .,-0.00077060,-0.00502961,0.,-0.01388457,0.01034426,0.,-0.13654584,0.1 3891461||0.,0.,0.00000211,0.,0.,-0.00000211,0.,-0.00000893,-0.00000484 ,0.,0.00000893,-0.00000484,0.,0.00000893,0.00000484,0.,-0.00000893,0.0 0000484|||@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 20:25:04 2014.