Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4780. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\CIS BUTADIENE 631G OPT_ALIX.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 0.73907 0.55984 0. C 1.52754 -0.49913 0. H 1.18906 1.53624 -0.00001 H 1.14883 -1.50329 0.00001 H 2.5956 -0.39722 0. C -0.73907 0.55984 0. C -1.52754 -0.49913 0. H -1.18906 1.53624 0.00001 H -2.5956 -0.39722 0. H -1.14883 -1.50329 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 estimate D2E/DX2 ! ! R2 R(1,3) 1.0751 estimate D2E/DX2 ! ! R3 R(1,6) 1.4781 estimate D2E/DX2 ! ! R4 R(2,4) 1.0732 estimate D2E/DX2 ! ! R5 R(2,5) 1.0729 estimate D2E/DX2 ! ! R6 R(6,7) 1.3203 estimate D2E/DX2 ! ! R7 R(6,8) 1.0751 estimate D2E/DX2 ! ! R8 R(7,9) 1.0729 estimate D2E/DX2 ! ! R9 R(7,10) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.5865 estimate D2E/DX2 ! ! A2 A(2,1,6) 126.6701 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.7434 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.6663 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.2199 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.1138 estimate D2E/DX2 ! ! A7 A(1,6,7) 126.6701 estimate D2E/DX2 ! ! A8 A(1,6,8) 114.7434 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.5865 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.2199 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.6663 estimate D2E/DX2 ! ! A12 A(9,7,10) 116.1138 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -0.0001 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -0.0007 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 179.9993 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 179.9994 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -0.0006 estimate D2E/DX2 ! ! D9 D(1,6,7,9) -180.0 estimate D2E/DX2 ! ! D10 D(1,6,7,10) -0.0001 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739066 0.559839 -0.000002 2 6 0 1.527537 -0.499128 0.000001 3 1 0 1.189057 1.536241 -0.000007 4 1 0 1.148826 -1.503287 0.000008 5 1 0 2.595596 -0.397222 -0.000003 6 6 0 -0.739066 0.559839 0.000003 7 6 0 -1.527537 -0.499128 -0.000002 8 1 0 -1.189057 1.536241 0.000011 9 1 0 -2.595596 -0.397222 0.000002 10 1 0 -1.148826 -1.503287 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 H 1.075106 2.063322 0.000000 4 H 2.103424 1.073200 3.039794 0.000000 5 H 2.088700 1.072910 2.390948 1.821132 0.000000 6 C 1.478132 2.501779 2.161254 2.796538 3.469285 7 C 2.501779 3.055074 3.394497 2.858541 4.124392 8 H 2.161254 3.394497 2.378114 3.834635 4.249927 9 H 3.469285 4.124392 4.249927 3.904366 5.191192 10 H 2.796538 2.858541 3.834635 2.297652 3.904366 6 7 8 9 10 6 C 0.000000 7 C 1.320264 0.000000 8 H 1.075106 2.063322 0.000000 9 H 2.088700 1.072910 2.390948 0.000000 10 H 2.103424 1.073200 3.039794 1.821132 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.739066 0.559839 0.000002 2 6 0 -1.527537 -0.499128 -0.000001 3 1 0 -1.189057 1.536241 0.000007 4 1 0 -1.148826 -1.503287 -0.000008 5 1 0 -2.595596 -0.397222 0.000003 6 6 0 0.739066 0.559839 -0.000003 7 6 0 1.527537 -0.499128 0.000002 8 1 0 1.189057 1.536241 -0.000011 9 1 0 2.595596 -0.397222 -0.000002 10 1 0 1.148826 -1.503287 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8573895 5.7299285 4.5398135 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4845345872 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.66D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4383602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.984278446 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18723 -10.18693 -10.17677 -10.17677 -0.80215 Alpha occ. eigenvalues -- -0.72982 -0.61879 -0.52949 -0.49157 -0.43959 Alpha occ. eigenvalues -- -0.41901 -0.36269 -0.34538 -0.31899 -0.23010 Alpha virt. eigenvalues -- -0.02526 0.10006 0.10577 0.11890 0.15661 Alpha virt. eigenvalues -- 0.19824 0.20587 0.21389 0.31347 0.34189 Alpha virt. eigenvalues -- 0.43754 0.46350 0.52565 0.53723 0.58742 Alpha virt. eigenvalues -- 0.59517 0.62658 0.64365 0.68856 0.69485 Alpha virt. eigenvalues -- 0.69973 0.84064 0.86864 0.89112 0.90489 Alpha virt. eigenvalues -- 0.94725 0.96121 1.00006 1.05923 1.08516 Alpha virt. eigenvalues -- 1.19099 1.24764 1.34522 1.45556 1.49094 Alpha virt. eigenvalues -- 1.52407 1.65276 1.75743 1.77602 1.89760 Alpha virt. eigenvalues -- 1.98314 2.02255 2.12124 2.17013 2.24249 Alpha virt. eigenvalues -- 2.27657 2.29996 2.55965 2.56342 2.57974 Alpha virt. eigenvalues -- 2.64806 2.88284 3.10459 4.07874 4.15984 Alpha virt. eigenvalues -- 4.20230 4.48695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.740404 0.664403 0.366044 -0.030531 -0.020076 0.446951 2 C 0.664403 5.047960 -0.060519 0.365433 0.365742 -0.037735 3 H 0.366044 -0.060519 0.616145 0.006621 -0.009152 -0.044863 4 H -0.030531 0.365433 0.006621 0.567724 -0.044956 -0.014287 5 H -0.020076 0.365742 -0.009152 -0.044956 0.560322 0.004836 6 C 0.446951 -0.037735 -0.044863 -0.014287 0.004836 4.740404 7 C -0.037735 -0.023450 0.007016 0.005826 0.000100 0.664403 8 H -0.044863 0.007016 -0.007058 0.000031 -0.000185 0.366044 9 H 0.004836 0.000100 -0.000185 -0.000123 0.000002 -0.020076 10 H -0.014287 0.005826 0.000031 0.003751 -0.000123 -0.030531 7 8 9 10 1 C -0.037735 -0.044863 0.004836 -0.014287 2 C -0.023450 0.007016 0.000100 0.005826 3 H 0.007016 -0.007058 -0.000185 0.000031 4 H 0.005826 0.000031 -0.000123 0.003751 5 H 0.000100 -0.000185 0.000002 -0.000123 6 C 0.664403 0.366044 -0.020076 -0.030531 7 C 5.047960 -0.060519 0.365742 0.365433 8 H -0.060519 0.616145 -0.009152 0.006621 9 H 0.365742 -0.009152 0.560322 -0.044956 10 H 0.365433 0.006621 -0.044956 0.567724 Mulliken charges: 1 1 C -0.075146 2 C -0.334777 3 H 0.125920 4 H 0.140512 5 H 0.143490 6 C -0.075146 7 C -0.334777 8 H 0.125920 9 H 0.143490 10 H 0.140512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050774 2 C -0.050774 6 C 0.050774 7 C -0.050774 Electronic spatial extent (au): = 303.4682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0922 Z= 0.0000 Tot= 0.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7655 YY= -22.4259 ZZ= -27.7077 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5342 YY= 1.8738 ZZ= -3.4080 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3471 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0937 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.5224 YYYY= -93.8062 ZZZZ= -28.5697 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.7047 XXZZ= -57.6624 YYZZ= -22.5332 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054845345872D+02 E-N=-5.715957825289D+02 KE= 1.546158895251D+02 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 -0.020033660 0.008907382 0.000000090 2 6 0.009082215 -0.009310759 0.000000027 3 1 0.004502533 0.009209713 -0.000000098 4 1 -0.003622480 -0.009562364 0.000000073 5 1 0.009651630 0.000756028 -0.000000051 6 6 0.020033660 0.008907382 0.000000003 7 6 -0.009082215 -0.009310759 -0.000000140 8 1 -0.004502533 0.009209713 0.000000092 9 1 -0.009651630 0.000756028 0.000000083 10 1 0.003622480 -0.009562364 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.020033660 RMS 0.007971801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023556102 RMS 0.007232632 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01055 0.02135 0.02135 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34784 0.36592 0.36592 0.36829 0.36829 Eigenvalues --- 0.36865 0.36865 0.61866 0.61866 RFO step: Lambda=-3.46333006D-03 EMin= 1.05521916D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02490684 RMS(Int)= 0.00004264 Iteration 2 RMS(Cart)= 0.00015342 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49494 0.02356 0.00000 0.03786 0.03786 2.53280 R2 2.03166 0.01025 0.00000 0.02775 0.02775 2.05940 R3 2.79326 -0.00042 0.00000 -0.00119 -0.00119 2.79207 R4 2.02805 0.01023 0.00000 0.02751 0.02751 2.05556 R5 2.02751 0.00968 0.00000 0.02601 0.02601 2.05352 R6 2.49494 0.02356 0.00000 0.03786 0.03786 2.53280 R7 2.03166 0.01025 0.00000 0.02775 0.02775 2.05940 R8 2.02751 0.00968 0.00000 0.02601 0.02601 2.05352 R9 2.02805 0.01023 0.00000 0.02751 0.02751 2.05556 A1 2.06972 -0.00112 0.00000 -0.00540 -0.00540 2.06432 A2 2.21081 0.00176 0.00000 0.00789 0.00789 2.21870 A3 2.00265 -0.00064 0.00000 -0.00249 -0.00249 2.00016 A4 2.14093 -0.00013 0.00000 -0.00080 -0.00080 2.14013 A5 2.11569 0.00023 0.00000 0.00142 0.00142 2.11711 A6 2.02657 -0.00010 0.00000 -0.00062 -0.00062 2.02595 A7 2.21081 0.00176 0.00000 0.00789 0.00789 2.21870 A8 2.00265 -0.00064 0.00000 -0.00249 -0.00249 2.00016 A9 2.06972 -0.00112 0.00000 -0.00540 -0.00540 2.06432 A10 2.11569 0.00023 0.00000 0.00142 0.00142 2.11711 A11 2.14093 -0.00013 0.00000 -0.00080 -0.00080 2.14013 A12 2.02657 -0.00010 0.00000 -0.00062 -0.00062 2.02595 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023556 0.000450 NO RMS Force 0.007233 0.000300 NO Maximum Displacement 0.062586 0.001800 NO RMS Displacement 0.024991 0.001200 NO Predicted change in Energy=-1.744611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738750 0.564382 -0.000002 2 6 0 1.547643 -0.504309 0.000002 3 1 0 1.192422 1.555250 -0.000009 4 1 0 1.171018 -1.524781 0.000010 5 1 0 2.628715 -0.394098 -0.000004 6 6 0 -0.738750 0.564382 0.000003 7 6 0 -1.547643 -0.504309 -0.000003 8 1 0 -1.192422 1.555250 0.000012 9 1 0 -2.628715 -0.394098 0.000002 10 1 0 -1.171018 -1.524781 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340301 0.000000 3 H 1.089788 2.089967 0.000000 4 H 2.133414 1.087755 3.080105 0.000000 5 H 2.119116 1.086675 2.421342 1.844811 0.000000 6 C 1.477500 2.523825 2.170540 2.830515 3.501215 7 C 2.523825 3.095287 3.427789 2.903874 4.177813 8 H 2.170540 3.427789 2.384845 3.882324 4.289644 9 H 3.501215 4.177813 4.289644 3.964393 5.257431 10 H 2.830515 2.903874 3.882324 2.342035 3.964393 6 7 8 9 10 6 C 0.000000 7 C 1.340301 0.000000 8 H 1.089788 2.089967 0.000000 9 H 2.119116 1.086675 2.421342 0.000000 10 H 2.133414 1.087755 3.080105 1.844811 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.738750 0.564594 0.000002 2 6 0 -1.547643 -0.504096 -0.000002 3 1 0 -1.192422 1.555462 0.000008 4 1 0 -1.171018 -1.524569 -0.000010 5 1 0 -2.628715 -0.393886 0.000003 6 6 0 0.738750 0.564594 -0.000003 7 6 0 1.547643 -0.504096 0.000003 8 1 0 1.192422 1.555462 -0.000012 9 1 0 2.628715 -0.393886 -0.000003 10 1 0 1.171018 -1.524569 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4016613 5.6065211 4.4426857 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3228425767 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.90D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\CIS BUTADIENE 631G OPT_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4383602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985917529 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0104 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 -0.003398281 -0.000715716 -0.000000011 2 6 0.000416240 0.000357948 0.000000012 3 1 0.000447985 -0.000418616 -0.000000014 4 1 -0.000220194 0.000473456 0.000000013 5 1 -0.000529678 0.000302927 -0.000000003 6 6 0.003398281 -0.000715716 0.000000013 7 6 -0.000416240 0.000357948 -0.000000015 8 1 -0.000447985 -0.000418616 0.000000012 9 1 0.000529678 0.000302927 0.000000004 10 1 0.000220194 0.000473456 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398281 RMS 0.000944558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003283928 RMS 0.000706893 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.64D-03 DEPred=-1.74D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 5.0454D-01 2.5940D-01 Trust test= 9.40D-01 RLast= 8.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02133 0.02133 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21905 0.22000 Eigenvalues --- 0.33490 0.36592 0.36652 0.36829 0.36843 Eigenvalues --- 0.36865 0.38707 0.61866 0.64301 RFO step: Lambda=-4.37348746D-05 EMin= 1.05521916D-02 Quartic linear search produced a step of -0.03716. Iteration 1 RMS(Cart)= 0.00277039 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000335 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 2.53280 -0.00111 -0.00141 0.00012 -0.00129 2.53152 R2 2.05940 -0.00019 -0.00103 0.00082 -0.00021 2.05919 R3 2.79207 -0.00328 0.00004 -0.00915 -0.00910 2.78297 R4 2.05556 -0.00037 -0.00102 0.00036 -0.00067 2.05489 R5 2.05352 -0.00050 -0.00097 -0.00005 -0.00102 2.05250 R6 2.53280 -0.00111 -0.00141 0.00012 -0.00129 2.53152 R7 2.05940 -0.00019 -0.00103 0.00082 -0.00021 2.05919 R8 2.05352 -0.00050 -0.00097 -0.00005 -0.00102 2.05250 R9 2.05556 -0.00037 -0.00102 0.00036 -0.00067 2.05489 A1 2.06432 -0.00074 0.00020 -0.00448 -0.00428 2.06005 A2 2.21870 0.00029 -0.00029 0.00162 0.00133 2.22003 A3 2.00016 0.00046 0.00009 0.00286 0.00295 2.00311 A4 2.14013 -0.00026 0.00003 -0.00163 -0.00160 2.13853 A5 2.11711 -0.00023 -0.00005 -0.00133 -0.00139 2.11572 A6 2.02595 0.00050 0.00002 0.00296 0.00298 2.02894 A7 2.21870 0.00029 -0.00029 0.00162 0.00133 2.22003 A8 2.00016 0.00046 0.00009 0.00286 0.00295 2.00311 A9 2.06432 -0.00074 0.00020 -0.00448 -0.00428 2.06005 A10 2.11711 -0.00023 -0.00005 -0.00133 -0.00139 2.11572 A11 2.14013 -0.00026 0.00003 -0.00163 -0.00160 2.13853 A12 2.02595 0.00050 0.00002 0.00296 0.00298 2.02894 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003284 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.005949 0.001800 NO RMS Displacement 0.002772 0.001200 NO Predicted change in Energy=-2.422982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736342 0.563040 -0.000002 2 6 0 1.546240 -0.504035 0.000002 3 1 0 1.192890 1.552462 -0.000010 4 1 0 1.169457 -1.524074 0.000012 5 1 0 2.626474 -0.390950 -0.000004 6 6 0 -0.736342 0.563040 0.000004 7 6 0 -1.546240 -0.504035 -0.000003 8 1 0 -1.192890 1.552462 0.000014 9 1 0 -2.626474 -0.390950 0.000003 10 1 0 -1.169457 -1.524074 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339621 0.000000 3 H 1.089675 2.086632 0.000000 4 H 2.131580 1.087402 3.076625 0.000000 5 H 2.117238 1.086137 2.414956 1.845770 0.000000 6 C 1.472683 2.519688 2.168154 2.826325 3.495515 7 C 2.519688 3.092479 3.425202 2.900946 4.174245 8 H 2.168154 3.425202 2.385780 3.878886 4.285369 9 H 3.495515 4.174245 4.285369 3.961447 5.252947 10 H 2.826325 2.900946 3.878886 2.338914 3.961447 6 7 8 9 10 6 C 0.000000 7 C 1.339621 0.000000 8 H 1.089675 2.086632 0.000000 9 H 2.117238 1.086137 2.414956 0.000000 10 H 2.131580 1.087402 3.076625 1.845770 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.736342 0.563609 0.000002 2 6 0 -1.546240 -0.503466 -0.000002 3 1 0 -1.192890 1.553031 0.000010 4 1 0 -1.169457 -1.523505 -0.000012 5 1 0 -2.626474 -0.390381 0.000004 6 6 0 0.736342 0.563609 -0.000004 7 6 0 1.546240 -0.503466 0.000003 8 1 0 1.192890 1.553031 -0.000014 9 1 0 2.626474 -0.390381 -0.000003 10 1 0 1.169457 -1.523505 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4644812 5.6201346 4.4539407 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4419398157 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.87D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\CIS BUTADIENE 631G OPT_ALIX.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=4383602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.985947070 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0103 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 -0.000982146 0.000138063 -0.000000009 2 6 0.000468486 -0.000229561 0.000000032 3 1 0.000196794 -0.000132956 -0.000000024 4 1 -0.000024374 0.000138461 0.000000012 5 1 -0.000186845 0.000085993 -0.000000012 6 6 0.000982146 0.000138063 0.000000011 7 6 -0.000468486 -0.000229561 -0.000000034 8 1 -0.000196794 -0.000132956 0.000000023 9 1 0.000186845 0.000085993 0.000000012 10 1 0.000024374 0.000138461 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982146 RMS 0.000302691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528085 RMS 0.000161416 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.95D-05 DEPred=-2.42D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 5.0454D-01 3.9516D-02 Trust test= 1.22D+00 RLast= 1.32D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01055 0.02129 0.02129 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.12949 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16087 0.21257 0.22000 Eigenvalues --- 0.32950 0.36592 0.36704 0.36829 0.36854 Eigenvalues --- 0.36865 0.36917 0.61866 0.66826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.04524066D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27202 -0.27202 Iteration 1 RMS(Cart)= 0.00187946 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000185 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 2.53152 0.00016 -0.00035 0.00077 0.00042 2.53194 R2 2.05919 -0.00004 -0.00006 0.00002 -0.00004 2.05915 R3 2.78297 -0.00053 -0.00248 0.00012 -0.00235 2.78062 R4 2.05489 -0.00012 -0.00018 -0.00017 -0.00035 2.05454 R5 2.05250 -0.00018 -0.00028 -0.00029 -0.00056 2.05194 R6 2.53152 0.00016 -0.00035 0.00077 0.00042 2.53194 R7 2.05919 -0.00004 -0.00006 0.00002 -0.00004 2.05915 R8 2.05250 -0.00018 -0.00028 -0.00029 -0.00056 2.05194 R9 2.05489 -0.00012 -0.00018 -0.00017 -0.00035 2.05454 A1 2.06005 -0.00035 -0.00116 -0.00164 -0.00280 2.05725 A2 2.22003 0.00023 0.00036 0.00104 0.00140 2.22143 A3 2.00311 0.00013 0.00080 0.00059 0.00140 2.00451 A4 2.13853 -0.00003 -0.00043 0.00016 -0.00027 2.13825 A5 2.11572 -0.00010 -0.00038 -0.00044 -0.00082 2.11490 A6 2.02894 0.00012 0.00081 0.00028 0.00109 2.03003 A7 2.22003 0.00023 0.00036 0.00104 0.00140 2.22143 A8 2.00311 0.00013 0.00080 0.00059 0.00140 2.00451 A9 2.06005 -0.00035 -0.00116 -0.00164 -0.00280 2.05725 A10 2.11572 -0.00010 -0.00038 -0.00044 -0.00082 2.11490 A11 2.13853 -0.00003 -0.00043 0.00016 -0.00027 2.13825 A12 2.02894 0.00012 0.00081 0.00028 0.00109 2.03003 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.004652 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-2.538874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735719 0.562172 -0.000003 2 6 0 1.547251 -0.503943 0.000003 3 1 0 1.193639 1.550936 -0.000014 4 1 0 1.171684 -1.524233 0.000016 5 1 0 2.626934 -0.388489 -0.000005 6 6 0 -0.735719 0.562172 0.000004 7 6 0 -1.547251 -0.503943 -0.000004 8 1 0 -1.193639 1.550936 0.000018 9 1 0 -2.626934 -0.388489 0.000003 10 1 0 -1.171684 -1.524233 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.089654 2.085083 0.000000 4 H 2.131467 1.087217 3.075248 0.000000 5 H 2.116707 1.085839 2.411577 1.845987 0.000000 6 C 1.471438 2.519634 2.167966 2.826884 3.494452 7 C 2.519634 3.094502 3.425640 2.904066 4.175781 8 H 2.167966 3.425640 2.387278 3.879616 4.284641 9 H 3.494452 4.175781 4.284641 3.964772 5.253868 10 H 2.826884 2.904066 3.879616 2.343369 3.964772 6 7 8 9 10 6 C 0.000000 7 C 1.339846 0.000000 8 H 1.089654 2.085083 0.000000 9 H 2.116707 1.085839 2.411577 0.000000 10 H 2.131467 1.087217 3.075248 1.845987 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.735719 0.563000 0.000003 2 6 0 -1.547251 -0.503116 -0.000003 3 1 0 -1.193639 1.551764 0.000014 4 1 0 -1.171684 -1.523406 -0.000016 5 1 0 -2.626934 -0.387661 0.000004 6 6 0 0.735719 0.563000 -0.000004 7 6 0 1.547251 -0.503116 0.000004 8 1 0 1.193639 1.551764 -0.000018 9 1 0 2.626934 -0.387661 -0.000004 10 1 0 1.171684 -1.523406 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4988617 5.6156338 4.4525901 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4473878677 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.87D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\CIS BUTADIENE 631G OPT_ALIX.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=4383602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.985949605 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0103 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 -0.000030521 0.000078063 -0.000000027 2 6 0.000009693 -0.000088561 0.000000037 3 1 -0.000001826 0.000005667 -0.000000027 4 1 -0.000000860 -0.000016443 0.000000018 5 1 0.000002435 0.000021275 -0.000000012 6 6 0.000030521 0.000078063 0.000000027 7 6 -0.000009693 -0.000088561 -0.000000038 8 1 0.000001826 0.000005667 0.000000028 9 1 -0.000002435 0.000021275 0.000000012 10 1 0.000000860 -0.000016443 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088561 RMS 0.000032381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073449 RMS 0.000023480 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.53D-06 DEPred=-2.54D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-03 DXNew= 5.0454D-01 1.7543D-02 Trust test= 9.98D-01 RLast= 5.85D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02127 0.02127 0.03144 0.03144 Eigenvalues --- 0.03144 0.03144 0.12625 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16173 0.21956 0.22000 Eigenvalues --- 0.32320 0.36592 0.36663 0.36829 0.36858 Eigenvalues --- 0.36865 0.37777 0.61866 0.65239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00393787D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99760 0.00247 -0.00008 Iteration 1 RMS(Cart)= 0.00013204 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R2 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R3 2.78062 -0.00002 0.00000 -0.00010 -0.00010 2.78052 R4 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 R5 2.05194 0.00000 0.00000 0.00000 0.00001 2.05194 R6 2.53194 0.00007 0.00000 0.00012 0.00012 2.53206 R7 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R8 2.05194 0.00000 0.00000 0.00000 0.00001 2.05194 R9 2.05454 0.00002 0.00000 0.00004 0.00004 2.05458 A1 2.05725 0.00002 0.00001 0.00006 0.00007 2.05731 A2 2.22143 -0.00003 0.00000 -0.00013 -0.00013 2.22130 A3 2.00451 0.00001 0.00000 0.00007 0.00007 2.00458 A4 2.13825 0.00002 0.00000 0.00012 0.00013 2.13838 A5 2.11490 -0.00003 0.00000 -0.00021 -0.00021 2.11469 A6 2.03003 0.00001 0.00000 0.00009 0.00008 2.03011 A7 2.22143 -0.00003 0.00000 -0.00013 -0.00013 2.22130 A8 2.00451 0.00001 0.00000 0.00007 0.00007 2.00458 A9 2.05725 0.00002 0.00001 0.00006 0.00007 2.05731 A10 2.11490 -0.00003 0.00000 -0.00021 -0.00021 2.11469 A11 2.13825 0.00002 0.00000 0.00012 0.00013 2.13838 A12 2.03003 0.00001 0.00000 0.00009 0.00008 2.03011 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.716651D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4714 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0858 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3398 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0858 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8715 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.2785 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.85 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.5129 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.1749 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3122 -DE/DX = 0.0 ! ! A7 A(1,6,7) 127.2785 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.85 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8715 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.1749 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.5129 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.3122 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 179.9998 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.9999 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 179.9988 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 179.9988 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.0011 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 179.9999 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -0.0001 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -0.0001 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735719 0.562172 -0.000003 2 6 0 1.547251 -0.503943 0.000003 3 1 0 1.193639 1.550936 -0.000014 4 1 0 1.171684 -1.524233 0.000016 5 1 0 2.626934 -0.388489 -0.000005 6 6 0 -0.735719 0.562172 0.000004 7 6 0 -1.547251 -0.503943 -0.000004 8 1 0 -1.193639 1.550936 0.000018 9 1 0 -2.626934 -0.388489 0.000003 10 1 0 -1.171684 -1.524233 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.089654 2.085083 0.000000 4 H 2.131467 1.087217 3.075248 0.000000 5 H 2.116707 1.085839 2.411577 1.845987 0.000000 6 C 1.471438 2.519634 2.167966 2.826884 3.494452 7 C 2.519634 3.094502 3.425640 2.904066 4.175781 8 H 2.167966 3.425640 2.387278 3.879616 4.284641 9 H 3.494452 4.175781 4.284641 3.964772 5.253868 10 H 2.826884 2.904066 3.879616 2.343369 3.964772 6 7 8 9 10 6 C 0.000000 7 C 1.339846 0.000000 8 H 1.089654 2.085083 0.000000 9 H 2.116707 1.085839 2.411577 0.000000 10 H 2.131467 1.087217 3.075248 1.845987 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.735719 0.563000 0.000003 2 6 0 -1.547251 -0.503116 -0.000003 3 1 0 -1.193639 1.551764 0.000014 4 1 0 -1.171684 -1.523406 -0.000016 5 1 0 -2.626934 -0.387661 0.000004 6 6 0 0.735719 0.563000 -0.000004 7 6 0 1.547251 -0.503116 0.000004 8 1 0 1.193639 1.551764 -0.000018 9 1 0 2.626934 -0.387661 -0.000004 10 1 0 1.171684 -1.523406 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4988617 5.6156338 4.4525901 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79824 Alpha occ. eigenvalues -- -0.72475 -0.61822 -0.52663 -0.48755 -0.43656 Alpha occ. eigenvalues -- -0.41620 -0.35977 -0.34784 -0.31708 -0.22736 Alpha virt. eigenvalues -- -0.03013 0.09644 0.10082 0.11475 0.15314 Alpha virt. eigenvalues -- 0.19206 0.20160 0.21005 0.30626 0.34058 Alpha virt. eigenvalues -- 0.43249 0.46725 0.52743 0.53215 0.58676 Alpha virt. eigenvalues -- 0.59538 0.62695 0.64104 0.67726 0.68962 Alpha virt. eigenvalues -- 0.69327 0.83377 0.86038 0.88104 0.89353 Alpha virt. eigenvalues -- 0.93016 0.95612 0.98680 1.05502 1.07756 Alpha virt. eigenvalues -- 1.18332 1.23860 1.34035 1.45810 1.48275 Alpha virt. eigenvalues -- 1.52122 1.65584 1.75245 1.77705 1.87984 Alpha virt. eigenvalues -- 1.96081 2.00781 2.10519 2.16307 2.21992 Alpha virt. eigenvalues -- 2.25186 2.27877 2.54168 2.55011 2.55369 Alpha virt. eigenvalues -- 2.62119 2.86565 3.07929 4.06615 4.14861 Alpha virt. eigenvalues -- 4.20072 4.48273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752956 0.653724 0.364297 -0.030984 -0.020402 0.448127 2 C 0.653724 5.057212 -0.057750 0.364833 0.364745 -0.038766 3 H 0.364297 -0.057750 0.612924 0.006023 -0.008385 -0.043433 4 H -0.030984 0.364833 0.006023 0.566536 -0.043086 -0.012448 5 H -0.020402 0.364745 -0.008385 -0.043086 0.558527 0.004446 6 C 0.448127 -0.038766 -0.043433 -0.012448 0.004446 4.752956 7 C -0.038766 -0.021261 0.006463 0.005190 0.000081 0.653724 8 H -0.043433 0.006463 -0.006891 0.000017 -0.000167 0.364297 9 H 0.004446 0.000081 -0.000167 -0.000102 0.000001 -0.020402 10 H -0.012448 0.005190 0.000017 0.003278 -0.000102 -0.030984 7 8 9 10 1 C -0.038766 -0.043433 0.004446 -0.012448 2 C -0.021261 0.006463 0.000081 0.005190 3 H 0.006463 -0.006891 -0.000167 0.000017 4 H 0.005190 0.000017 -0.000102 0.003278 5 H 0.000081 -0.000167 0.000001 -0.000102 6 C 0.653724 0.364297 -0.020402 -0.030984 7 C 5.057212 -0.057750 0.364745 0.364833 8 H -0.057750 0.612924 -0.008385 0.006023 9 H 0.364745 -0.008385 0.558527 -0.043086 10 H 0.364833 0.006023 -0.043086 0.566536 Mulliken charges: 1 1 C -0.077517 2 C -0.334471 3 H 0.126903 4 H 0.140744 5 H 0.144342 6 C -0.077517 7 C -0.334471 8 H 0.126903 9 H 0.144342 10 H 0.140744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049385 2 C -0.049385 6 C 0.049385 7 C -0.049385 Electronic spatial extent (au): = 308.6744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0852 Z= 0.0000 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7335 YY= -22.4621 ZZ= -27.9018 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6323 YY= 1.9037 ZZ= -3.5360 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2934 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1125 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2104 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.2429 YYYY= -95.2176 ZZZZ= -28.9108 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -64.1224 XXZZ= -59.1349 YYZZ= -22.9983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044473878677D+02 E-N=-5.693449897251D+02 KE= 1.543944483832D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C4H6|AAC211|24-Oct -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,0.7357191008,0.5621720834,-0.0000030717|C,1.5472507959,-0.503943 4246,0.0000029779|H,1.1936391522,1.5509362102,-0.0000136408|H,1.171684 4081,-1.5242331882,0.0000162484|H,2.6269341426,-0.3884886807,-0.000004 5162|C,-0.7357191008,0.5621720834,0.0000044556|C,-1.5472507959,-0.5039 434246,-0.0000043062|H,-1.1936391522,1.5509362101,0.0000175458|H,-2.62 69341426,-0.3884886807,0.0000034866|H,-1.1716844081,-1.5242331882,-0.0 000201794||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9859496|RMSD=4.2 46e-009|RMSF=3.238e-005|Dipole=0.,0.0335044,0.|Quadrupole=1.2135683,1. 4153567,-2.628925,0.,-0.0000201,0.0000052|PG=C01 [X(C4H6)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:37:52 2013.