Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3324. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\ethene.chk Default route: MaxDisk=10GB -------------------------------- # opt 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 -2.02065 0.60472 0. C -0.69473 0.60472 0. H -2.61423 1.52876 0. H -2.61426 -0.31929 -0.00002 H -0.10115 -0.31932 -0.00002 H -0.10112 1.52873 0.00003 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) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.020649 0.604720 0.000000 2 6 0 -0.694733 0.604720 0.000000 3 1 0 -2.614234 1.528758 0.000000 4 1 0 -2.614265 -0.319294 -0.000022 5 1 0 -0.101148 -0.319318 -0.000019 6 1 0 -0.101117 1.528734 0.000026 --------------------------------------------------------------------- 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 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256543 -0.924038 -0.000001 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2263272448 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 26 RedAO= T EigKep= 1.59D-02 NBF= 26 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 26 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 canonical form, NReq=889277. 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) = -77.5989873312 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17482 -11.17474 -1.03110 -0.78272 -0.63449 Alpha occ. eigenvalues -- -0.58953 -0.49106 -0.37821 Alpha virt. eigenvalues -- 0.18317 0.29452 0.30286 0.33149 0.43534 Alpha virt. eigenvalues -- 0.54418 0.88360 0.92981 0.99012 1.07591 Alpha virt. eigenvalues -- 1.10641 1.12774 1.30196 1.33777 1.38846 Alpha virt. eigenvalues -- 1.62047 1.64588 1.96348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.199785 0.531642 0.390450 0.390451 -0.046223 -0.046219 2 C 0.531642 5.199785 -0.046223 -0.046219 0.390450 0.390451 3 H 0.390450 -0.046223 0.469591 -0.023547 0.001982 -0.002195 4 H 0.390451 -0.046219 -0.023547 0.469583 -0.002195 0.001982 5 H -0.046223 0.390450 0.001982 -0.002195 0.469591 -0.023547 6 H -0.046219 0.390451 -0.002195 0.001982 -0.023547 0.469583 Mulliken charges: 1 1 C -0.419885 2 C -0.419885 3 H 0.209941 4 H 0.209945 5 H 0.209941 6 H 0.209945 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): = 83.4955 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= -12.0173 YY= -12.4333 ZZ= -15.7806 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3931 YY= 0.9771 ZZ= -2.3702 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 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= -66.0262 YYYY= -25.5822 ZZZZ= -16.5415 XXXY= -0.0004 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -12.4588 XXZZ= -15.0894 YYZZ= -7.6781 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322632724479D+01 E-N=-2.463811225557D+02 KE= 7.724382986420D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004817465 0.000007573 -0.000002398 2 6 0.004817465 -0.000007573 0.000001074 3 1 0.011637884 -0.013041886 0.000001236 4 1 0.011640122 0.013038992 0.000000477 5 1 -0.011637884 0.013041886 0.000000658 6 1 -0.011640122 -0.013038992 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.013041886 RMS 0.008394753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018460541 RMS 0.010250194 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=-4.29738802D-03 EMin= 3.06874503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03606737 RMS(Int)= 0.00026487 Iteration 2 RMS(Cart)= 0.00029914 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01846 0.00000 -0.03031 -0.03031 2.47531 R2 2.07542 -0.01726 0.00000 -0.05032 -0.05032 2.02510 R3 2.07542 -0.01726 0.00000 -0.05032 -0.05032 2.02510 R4 2.07542 -0.01726 0.00000 -0.05032 -0.05032 2.02510 R5 2.07542 -0.01726 0.00000 -0.05032 -0.05032 2.02510 A1 2.14180 -0.00190 0.00000 -0.01154 -0.01154 2.13026 A2 2.14183 -0.00190 0.00000 -0.01157 -0.01157 2.13026 A3 1.99956 0.00380 0.00000 0.02311 0.02311 2.02267 A4 2.14180 -0.00190 0.00000 -0.01154 -0.01154 2.13026 A5 2.14183 -0.00190 0.00000 -0.01157 -0.01157 2.13026 A6 1.99956 0.00380 0.00000 0.02311 0.02311 2.02267 D1 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.018461 0.000450 NO RMS Force 0.010250 0.000300 NO Maximum Displacement 0.062124 0.001800 NO RMS Displacement 0.036004 0.001200 NO Predicted change in Energy=-2.175870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012630 0.604727 -0.000008 2 6 0 -0.702752 0.604713 0.000000 3 1 0 -2.581371 1.512988 0.000009 4 1 0 -2.581390 -0.303521 -0.000025 5 1 0 -0.134010 -0.303549 -0.000012 6 1 0 -0.133991 1.512960 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309878 0.000000 3 H 1.071637 2.086666 0.000000 4 H 1.071635 2.086665 1.816509 0.000000 5 H 2.086666 1.071637 3.047849 2.447380 0.000000 6 H 2.086665 1.071635 2.447380 3.047846 1.816509 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654939 0.000000 0.000005 2 6 0 0.654939 0.000000 -0.000004 3 1 0 -1.223691 -0.908254 -0.000013 4 1 0 -1.223689 0.908255 0.000021 5 1 0 1.223691 0.908254 0.000008 6 1 0 1.223689 -0.908255 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 151.9696856 30.9455788 25.7102101 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8436122070 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 26 RedAO= T EigKep= 1.49D-02 NBF= 26 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 26 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000004 Ang= 0.00 deg. 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 canonical form, NReq=889277. 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) = -77.6009392070 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005774688 0.000000845 0.000000736 2 6 0.005774688 -0.000000845 -0.000000035 3 1 -0.000562345 0.001582235 -0.000000302 4 1 -0.000562980 -0.001583087 -0.000000280 5 1 0.000562345 -0.001582235 -0.000000128 6 1 0.000562980 0.001583087 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.005774688 RMS 0.002081395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006900013 RMS 0.001984764 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-03 DEPred=-2.18D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3741D-01 Trust test= 8.97D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65954 R2 0.02617 0.34466 R3 0.02618 0.00591 0.34467 R4 0.02617 0.00591 0.00591 0.34466 R5 0.02618 0.00591 0.00592 0.00591 0.34467 A1 0.00074 -0.00092 -0.00092 -0.00092 -0.00092 A2 0.00075 -0.00092 -0.00092 -0.00092 -0.00092 A3 -0.00149 0.00184 0.00184 0.00184 0.00184 A4 0.00074 -0.00092 -0.00092 -0.00092 -0.00092 A5 0.00075 -0.00092 -0.00092 -0.00092 -0.00092 A6 -0.00149 0.00184 0.00184 0.00184 0.00184 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 0.15976 A2 -0.00024 0.15976 A3 0.00047 0.00047 0.15905 A4 -0.00024 -0.00024 0.00047 0.15976 A5 -0.00024 -0.00024 0.00047 -0.00024 0.15976 A6 0.00047 0.00047 -0.00095 0.00047 0.00047 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 0.15905 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 0.15693 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.35368 0.66849 RFO step: Lambda=-4.65563059D-05 EMin= 3.06874502D-02 Quartic linear search produced a step of -0.09893. Iteration 1 RMS(Cart)= 0.00361857 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47531 0.00690 0.00300 0.00683 0.00983 2.48514 R2 2.02510 0.00164 0.00498 -0.00155 0.00343 2.02853 R3 2.02510 0.00164 0.00498 -0.00154 0.00343 2.02853 R4 2.02510 0.00164 0.00498 -0.00155 0.00343 2.02853 R5 2.02510 0.00164 0.00498 -0.00154 0.00343 2.02853 A1 2.13026 -0.00025 0.00114 -0.00284 -0.00170 2.12856 A2 2.13026 -0.00025 0.00114 -0.00285 -0.00170 2.12856 A3 2.02267 0.00049 -0.00229 0.00569 0.00340 2.02607 A4 2.13026 -0.00025 0.00114 -0.00284 -0.00170 2.12856 A5 2.13026 -0.00025 0.00114 -0.00285 -0.00170 2.12856 A6 2.02267 0.00049 -0.00229 0.00569 0.00340 2.02607 D1 3.14159 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.006900 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.004915 0.001800 NO RMS Displacement 0.003617 0.001200 NO Predicted change in Energy=-4.857316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015231 0.604727 -0.000005 2 6 0 -0.700151 0.604712 0.000002 3 1 0 -2.583388 1.515495 0.000008 4 1 0 -2.583409 -0.306028 -0.000026 5 1 0 -0.131993 -0.306055 -0.000013 6 1 0 -0.131973 1.515467 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315080 0.000000 3 H 1.073453 2.091915 0.000000 4 H 1.073453 2.091915 1.821523 0.000000 5 H 2.091915 1.073453 3.054076 2.451415 0.000000 6 H 2.091915 1.073453 2.451415 3.054076 1.821523 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657540 0.000000 0.000003 2 6 0 0.657540 0.000000 -0.000004 3 1 0 -1.225708 -0.910761 -0.000010 4 1 0 -1.225707 0.910762 0.000024 5 1 0 1.225708 0.910761 0.000011 6 1 0 1.225707 -0.910762 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 151.1342488 30.7537807 25.5539057 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7477311781 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 26 RedAO= T EigKep= 1.51D-02 NBF= 26 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 26 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=889277. 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) = -77.6009873703 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190038 -0.000000142 -0.000000142 2 6 -0.000190038 0.000000142 -0.000000214 3 1 0.000076055 0.000231896 0.000000029 4 1 0.000076042 -0.000231829 0.000000131 5 1 -0.000076055 -0.000231896 0.000000039 6 1 -0.000076042 0.000231829 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231896 RMS 0.000131319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342135 RMS 0.000164793 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.82D-05 DEPred=-4.86D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.6746D-01 4.0075D-02 Trust test= 9.92D-01 RLast= 1.34D-02 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.72132 R2 0.02817 0.34383 R3 0.02818 0.00509 0.34384 R4 0.02817 0.00508 0.00509 0.34383 R5 0.02818 0.00509 0.00509 0.00509 0.34384 A1 0.01153 0.00128 0.00129 0.00128 0.00129 A2 0.01154 0.00128 0.00129 0.00128 0.00129 A3 -0.02307 -0.00257 -0.00257 -0.00257 -0.00257 A4 0.01153 0.00128 0.00129 0.00128 0.00129 A5 0.01154 0.00128 0.00129 0.00128 0.00129 A6 -0.02307 -0.00257 -0.00257 -0.00257 -0.00257 D1 0.00002 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15890 A2 -0.00110 0.15890 A3 0.00220 0.00220 0.15559 A4 -0.00110 -0.00110 0.00220 0.15890 A5 -0.00110 -0.00110 0.00220 -0.00110 0.15890 A6 0.00220 0.00220 -0.00441 0.00220 0.00220 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 0.15559 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 Use linear search instead of GDIIS. Eigenvalues --- 0.03069 0.03069 0.03069 0.14390 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.35058 0.73272 RFO step: Lambda=-1.72241922D-06 EMin= 3.06874502D-02 Quartic linear search produced a step of 0.01474. Iteration 1 RMS(Cart)= 0.00100058 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48514 -0.00034 0.00014 -0.00053 -0.00039 2.48475 R2 2.02853 0.00016 0.00005 0.00045 0.00050 2.02904 R3 2.02853 0.00016 0.00005 0.00045 0.00050 2.02904 R4 2.02853 0.00016 0.00005 0.00045 0.00050 2.02904 R5 2.02853 0.00016 0.00005 0.00045 0.00050 2.02904 A1 2.12856 -0.00013 -0.00003 -0.00083 -0.00085 2.12771 A2 2.12856 -0.00013 -0.00003 -0.00083 -0.00085 2.12771 A3 2.02607 0.00025 0.00005 0.00165 0.00170 2.02777 A4 2.12856 -0.00013 -0.00003 -0.00083 -0.00085 2.12771 A5 2.12856 -0.00013 -0.00003 -0.00083 -0.00085 2.12771 A6 2.02607 0.00025 0.00005 0.00165 0.00170 2.02777 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 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-8.694264D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3151 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0735 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0735 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0735 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 121.9575 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.9575 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 116.085 -DE/DX = 0.0003 ! ! A4 A(1,2,5) 121.9575 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 121.9575 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 116.085 -DE/DX = 0.0003 ! ! D1 D(3,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015231 0.604727 -0.000005 2 6 0 -0.700151 0.604712 0.000002 3 1 0 -2.583388 1.515495 0.000008 4 1 0 -2.583409 -0.306028 -0.000026 5 1 0 -0.131993 -0.306055 -0.000013 6 1 0 -0.131973 1.515467 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315080 0.000000 3 H 1.073453 2.091915 0.000000 4 H 1.073453 2.091915 1.821523 0.000000 5 H 2.091915 1.073453 3.054076 2.451415 0.000000 6 H 2.091915 1.073453 2.451415 3.054076 1.821523 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657540 0.000000 0.000003 2 6 0 0.657540 0.000000 -0.000004 3 1 0 -1.225708 -0.910761 -0.000010 4 1 0 -1.225707 0.910762 0.000024 5 1 0 1.225708 0.910761 0.000011 6 1 0 1.225707 -0.910762 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 151.1342488 30.7537807 25.5539057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16616 -11.16595 -1.03821 -0.78900 -0.64656 Alpha occ. eigenvalues -- -0.59111 -0.49890 -0.37970 Alpha virt. eigenvalues -- 0.18659 0.29893 0.31320 0.34372 0.43948 Alpha virt. eigenvalues -- 0.54549 0.87051 0.92544 0.99042 1.08019 Alpha virt. eigenvalues -- 1.11666 1.12868 1.32609 1.35665 1.41210 Alpha virt. eigenvalues -- 1.64499 1.66307 1.97380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203068 0.531601 0.394468 0.394467 -0.049114 -0.049114 2 C 0.531601 5.203068 -0.049114 -0.049114 0.394468 0.394467 3 H 0.394468 -0.049114 0.464551 -0.022529 0.002231 -0.002295 4 H 0.394467 -0.049114 -0.022529 0.464551 -0.002295 0.002231 5 H -0.049114 0.394468 0.002231 -0.002295 0.464551 -0.022529 6 H -0.049114 0.394467 -0.002295 0.002231 -0.022529 0.464551 Mulliken charges: 1 1 C -0.425376 2 C -0.425376 3 H 0.212688 4 H 0.212688 5 H 0.212688 6 H 0.212688 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): = 81.6074 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= -12.0882 YY= -12.3325 ZZ= -15.6222 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2594 YY= 1.0151 ZZ= -2.2746 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 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= -64.1280 YYYY= -24.7578 ZZZZ= -16.3207 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -12.2792 XXZZ= -14.5607 YYZZ= -7.4652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374773117812D+01 E-N=-2.475738501708D+02 KE= 7.742760426585D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C2H4|YHL211|17-Mar-2014| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.015 2306888,0.6047271606,-0.0000051256|C,-0.7001509912,0.6047123594,0.0000 01672|H,-2.5833884973,1.5154947001,0.0000080039|H,-2.583408568,-0.3060 279692,-0.0000261387|H,-0.1319931827,-0.3060551801,-0.0000126535|H,-0. 131973112,1.5154674892,0.0000192419||Version=EM64W-G09RevD.01|State=1- A|HF=-77.6009874|RMSD=2.969e-009|RMSF=1.313e-004|Dipole=0.,0.,-0.00000 15|Quadrupole=0.936358,0.7547349,-1.6910929,-0.0000028,0.0000131,0.000 0443|PG=C01 [X(C2H4)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 21:12:08 2014.