Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4832. 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 20-Mar-2014 ****************************************** %chk=E:\Physical\Part 2 - Diels Alder\cisbutadiene opt.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -4.77169 1.34703 0. C -3.44577 1.34703 0. H -5.36527 2.27107 0. H -5.36531 0.42302 -0.00002 H -2.85216 2.27105 0.00003 C -2.61344 0.05134 -0.00003 C -2.91631 -1.23952 -0.00008 H -1.57826 0.41819 -0.00001 H -2.15229 -2.02849 -0.00011 H -3.95149 -1.60638 -0.0001 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) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 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) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 134.0798 estimate D2E/DX2 ! ! A8 A(2,6,8) 103.2022 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9988 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0015 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.9996 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -179.9989 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,6,7,9) 179.9985 estimate D2E/DX2 ! ! D10 D(2,6,7,10) -0.001 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.771689 1.347032 0.000000 2 6 0 -3.445773 1.347032 0.000000 3 1 0 -5.365274 2.271070 0.000000 4 1 0 -5.365305 0.423018 -0.000022 5 1 0 -2.852157 2.271046 0.000026 6 6 0 -2.613443 0.051337 -0.000027 7 6 0 -2.916313 -1.239524 -0.000078 8 1 0 -1.578262 0.418192 -0.000012 9 1 0 -2.152293 -2.028488 -0.000112 10 1 0 -3.951494 -1.606380 -0.000096 --------------------------------------------------------------------- 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 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 C 3.183189 2.640190 4.280384 2.960002 3.511156 8 H 3.325766 2.085747 4.215995 3.787046 2.248527 9 H 4.272630 3.614862 5.367443 4.041451 4.356122 10 H 3.065185 2.996397 4.127153 2.473321 4.030257 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 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 1.556022 -0.528365 -0.000028 2 6 0 0.808746 0.566912 -0.000028 3 1 0 2.653866 -0.497918 -0.000028 4 1 0 1.127295 -1.539491 -0.000006 5 1 0 1.237474 1.578037 -0.000054 6 6 0 -0.730662 0.524218 -0.000001 7 6 0 -1.626287 -0.453488 0.000050 8 1 0 -1.011039 1.586089 -0.000016 9 1 0 -2.708608 -0.267021 0.000084 10 1 0 -1.345909 -1.515359 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9406230 5.3075218 4.2736978 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.2994282586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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(RAM1) = 0.596661348716E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.30146 -1.13875 -0.87731 -0.70535 -0.60913 Alpha occ. eigenvalues -- -0.54897 -0.52236 -0.45469 -0.43281 -0.42306 Alpha occ. eigenvalues -- -0.35203 Alpha virt. eigenvalues -- 0.02393 0.08166 0.12890 0.14787 0.15664 Alpha virt. eigenvalues -- 0.17071 0.18526 0.19371 0.20507 0.21001 Alpha virt. eigenvalues -- 0.22124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.210314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135326 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888282 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886912 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871459 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140238 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.203674 0.000000 0.000000 0.000000 8 H 0.000000 0.893250 0.000000 0.000000 9 H 0.000000 0.000000 0.881062 0.000000 10 H 0.000000 0.000000 0.000000 0.889483 Mulliken charges: 1 1 C -0.210314 2 C -0.135326 3 H 0.111718 4 H 0.113088 5 H 0.128541 6 C -0.140238 7 C -0.203674 8 H 0.106750 9 H 0.118938 10 H 0.110517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014492 2 C -0.006785 6 C -0.033488 7 C 0.025780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0491 Y= 0.0074 Z= 0.0000 Tot= 0.0497 N-N= 6.929942825864D+01 E-N=-1.103923979256D+02 KE=-1.335529811200D+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 -0.006304072 0.000207553 -0.000001891 2 6 0.021759966 -0.062837135 -0.000000016 3 1 0.000396515 0.000276147 0.000000887 4 1 0.000089436 -0.000424358 0.000000339 5 1 0.001436594 -0.001583370 -0.000000409 6 6 -0.016441545 0.064633574 0.000000444 7 6 -0.011776954 0.006868991 -0.000000150 8 1 0.010533269 -0.008903262 0.000000140 9 1 0.000779469 0.001874470 0.000000602 10 1 -0.000472678 -0.000112609 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.064633574 RMS 0.017602137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063543538 RMS 0.013065712 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 --- 0.00237 0.01763 0.01858 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-2.00832941D-02 EMin= 2.36824049D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11467643 RMS(Int)= 0.00305822 Iteration 2 RMS(Cart)= 0.00534853 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00582 0.00000 0.00931 0.00931 2.51493 R2 2.07542 0.00002 0.00000 0.00005 0.00005 2.07547 R3 2.07542 0.00031 0.00000 0.00086 0.00086 2.07628 R4 2.07542 -0.00056 0.00000 -0.00155 -0.00155 2.07387 R5 2.91018 -0.06354 0.00000 -0.20815 -0.20815 2.70202 R6 2.50562 -0.00578 0.00000 -0.00925 -0.00925 2.49636 R7 2.07542 0.00695 0.00000 0.01938 0.01938 2.09480 R8 2.07542 -0.00080 0.00000 -0.00224 -0.00224 2.07318 R9 2.07542 0.00048 0.00000 0.00135 0.00135 2.07676 A1 2.14180 -0.00046 0.00000 -0.00254 -0.00254 2.13926 A2 2.14183 -0.00009 0.00000 -0.00049 -0.00049 2.14135 A3 1.99956 0.00054 0.00000 0.00303 0.00303 2.00258 A4 2.14183 0.00126 0.00000 0.00820 0.00820 2.15003 A5 2.14180 0.00177 0.00000 0.00739 0.00739 2.14919 A6 1.99956 -0.00303 0.00000 -0.01559 -0.01559 1.98396 A7 2.34013 -0.02768 0.00000 -0.11529 -0.11529 2.22485 A8 1.80122 0.02620 0.00000 0.12628 0.12628 1.92749 A9 2.14183 0.00148 0.00000 -0.01099 -0.01099 2.13085 A10 2.14180 -0.00254 0.00000 -0.01412 -0.01412 2.12768 A11 2.14183 0.00122 0.00000 0.00676 0.00676 2.14860 A12 1.99956 0.00133 0.00000 0.00736 0.00736 2.00691 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.063544 0.000450 NO RMS Force 0.013066 0.000300 NO Maximum Displacement 0.332726 0.001800 NO RMS Displacement 0.118036 0.001200 NO Predicted change in Energy=-1.078396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.736381 1.251156 -0.000008 2 6 0 -3.406332 1.297135 -0.000004 3 1 0 -5.359255 2.155742 0.000006 4 1 0 -5.297494 0.306522 -0.000027 5 1 0 -2.837695 2.235769 0.000024 6 6 0 -2.583770 0.127578 -0.000029 7 6 0 -2.978953 -1.132946 -0.000077 8 1 0 -1.511446 0.408534 -0.000009 9 1 0 -2.263743 -1.964847 -0.000102 10 1 0 -4.036934 -1.430309 -0.000094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330843 0.000000 3 H 1.098293 2.133334 0.000000 4 H 1.098718 2.134902 1.850251 0.000000 5 H 2.138801 1.097444 2.522830 3.126116 0.000000 6 C 2.428201 1.429850 3.437552 2.719617 2.123428 7 C 2.961840 2.467376 4.059717 2.729047 3.371675 8 H 3.333199 2.092894 4.225916 3.787421 2.257814 9 H 4.056675 3.456304 5.153780 3.789823 4.239646 10 H 2.771187 2.799394 3.822080 2.146064 3.857240 6 7 8 9 10 6 C 0.000000 7 C 1.321019 0.000000 8 H 1.108519 2.128318 0.000000 9 H 2.116757 1.097080 2.489757 0.000000 10 H 2.130422 1.098976 3.124009 1.852009 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 1.471233 -0.520620 -0.000023 2 6 0 0.727750 0.583181 -0.000027 3 1 0 2.569202 -0.493931 -0.000036 4 1 0 1.035812 -1.529377 -0.000003 5 1 0 1.153896 1.594508 -0.000054 6 6 0 -0.701952 0.562629 -0.000001 7 6 0 -1.490515 -0.497211 0.000047 8 1 0 -1.103918 1.595701 -0.000021 9 1 0 -2.583837 -0.406480 0.000072 10 1 0 -1.110251 -1.528301 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7629321 6.0759645 4.7004480 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3267538863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "E:\Physical\Part 2 - Diels Alder\cisbutadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000000 0.000000 -0.011376 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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(RAM1) = 0.506965063660E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0038 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 -0.010336341 0.006725687 -0.000000127 2 6 -0.011044404 0.005860343 0.000000734 3 1 0.000407727 -0.000088270 0.000000226 4 1 -0.000335836 0.000587388 -0.000000089 5 1 -0.002040507 0.006737486 -0.000000126 6 6 0.024759240 0.007268627 0.000000056 7 6 -0.004848959 -0.017997496 -0.000000368 8 1 0.002719137 -0.007288304 -0.000000161 9 1 0.000195569 -0.001115512 0.000000080 10 1 0.000524373 -0.000689949 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.024759240 RMS 0.006914739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029646463 RMS 0.007314571 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.97D-03 DEPred=-1.08D-02 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1567D-01 Trust test= 8.32D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01780 0.01795 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.13797 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16133 0.20328 0.22401 Eigenvalues --- 0.33665 0.33831 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.42621 0.60325 0.67014 RFO step: Lambda=-3.47174759D-03 EMin= 2.36824049D-03 Quartic linear search produced a step of -0.15125. Iteration 1 RMS(Cart)= 0.03766737 RMS(Int)= 0.00054616 Iteration 2 RMS(Cart)= 0.00058011 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51493 0.01001 -0.00141 0.01704 0.01564 2.53057 R2 2.07547 -0.00030 -0.00001 -0.00073 -0.00074 2.07473 R3 2.07628 -0.00033 -0.00013 -0.00052 -0.00065 2.07563 R4 2.07387 0.00471 0.00023 0.01109 0.01132 2.08519 R5 2.70202 0.02965 0.03148 0.01094 0.04242 2.74444 R6 2.49636 0.02013 0.00140 0.02492 0.02632 2.52268 R7 2.09480 0.00078 -0.00293 0.00884 0.00591 2.10070 R8 2.07318 0.00097 0.00034 0.00161 0.00195 2.07513 R9 2.07676 -0.00032 -0.00020 -0.00031 -0.00051 2.07625 A1 2.13926 -0.00080 0.00038 -0.00520 -0.00481 2.13444 A2 2.14135 0.00101 0.00007 0.00504 0.00512 2.14647 A3 2.00258 -0.00021 -0.00046 0.00015 -0.00031 2.00228 A4 2.15003 -0.01058 -0.00124 -0.04415 -0.04539 2.10465 A5 2.14919 0.01029 -0.00112 0.04180 0.04069 2.18987 A6 1.98396 0.00028 0.00236 0.00234 0.00470 1.98867 A7 2.22485 -0.00179 0.01744 -0.05081 -0.03337 2.19148 A8 1.92749 0.00900 -0.01910 0.09548 0.07638 2.00387 A9 2.13085 -0.00721 0.00166 -0.04467 -0.04301 2.08784 A10 2.12768 0.00024 0.00214 -0.00453 -0.00239 2.12528 A11 2.14860 0.00072 -0.00102 0.00648 0.00545 2.15405 A12 2.00691 -0.00096 -0.00111 -0.00195 -0.00306 2.00385 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D10 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.029646 0.000450 NO RMS Force 0.007315 0.000300 NO Maximum Displacement 0.097621 0.001800 NO RMS Displacement 0.037448 0.001200 NO Predicted change in Energy=-1.979746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.759641 1.265839 -0.000010 2 6 0 -3.420812 1.293658 -0.000005 3 1 0 -5.365374 2.181521 0.000018 4 1 0 -5.338322 0.332267 -0.000031 5 1 0 -2.879183 2.255014 0.000022 6 6 0 -2.553679 0.128648 -0.000036 7 6 0 -2.961249 -1.142558 -0.000079 8 1 0 -1.465715 0.356876 -0.000009 9 1 0 -2.248760 -1.978147 -0.000092 10 1 0 -4.019268 -1.438783 -0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339117 0.000000 3 H 1.097901 2.137667 0.000000 4 H 1.098375 2.145021 1.849451 0.000000 5 H 2.124757 1.103435 2.487277 3.121590 0.000000 6 C 2.481828 1.452298 3.481367 2.792078 2.151135 7 C 3.005759 2.479183 4.102355 2.797425 3.398563 8 H 3.417040 2.167941 4.305423 3.872686 2.366605 9 H 4.102190 3.475401 5.197703 3.857902 4.279846 10 H 2.804127 2.797209 3.862460 2.208285 3.865737 6 7 8 9 10 6 C 0.000000 7 C 1.334945 0.000000 8 H 1.111644 2.117764 0.000000 9 H 2.128746 1.098112 2.462821 0.000000 10 H 2.145878 1.098705 3.121702 1.850841 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 1.505492 -0.509112 -0.000022 2 6 0 0.725145 0.579141 -0.000027 3 1 0 2.601518 -0.444990 -0.000050 4 1 0 1.105190 -1.531945 -0.000002 5 1 0 1.169897 1.588974 -0.000054 6 6 0 -0.727146 0.574769 0.000003 7 6 0 -1.500264 -0.513517 0.000047 8 1 0 -1.196699 1.582377 -0.000024 9 1 0 -2.596184 -0.444179 0.000059 10 1 0 -1.103086 -1.537921 0.000066 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6546705 5.8932022 4.5850058 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9625641401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "E:\Physical\Part 2 - Diels Alder\cisbutadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 -0.006127 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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(RAM1) = 0.488885550712E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0037 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 0.005610386 -0.000073547 0.000001057 2 6 -0.003512521 -0.003190492 -0.000000856 3 1 0.000901195 0.000027065 -0.000000300 4 1 0.000489075 0.000320646 -0.000000382 5 1 -0.000900095 0.001383185 0.000000042 6 6 0.001306212 0.001763984 0.000001112 7 6 -0.000044096 -0.000539048 0.000000345 8 1 -0.004420987 -0.000309386 -0.000000522 9 1 -0.000152634 0.000039947 -0.000000253 10 1 0.000723464 0.000577646 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.005610386 RMS 0.001668436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007004841 RMS 0.001612045 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.81D-03 DEPred=-1.98D-03 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7390D-01 Trust test= 9.13D-01 RLast= 1.25D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01714 0.01737 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11497 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16336 0.20125 0.22413 Eigenvalues --- 0.33627 0.33872 0.33875 0.33875 0.33875 Eigenvalues --- 0.34631 0.44540 0.61003 0.75268 RFO step: Lambda=-1.64390003D-04 EMin= 2.36824049D-03 Quartic linear search produced a step of -0.07014. Iteration 1 RMS(Cart)= 0.00620223 RMS(Int)= 0.00001976 Iteration 2 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53057 -0.00700 -0.00110 -0.00881 -0.00991 2.52066 R2 2.07473 -0.00047 0.00005 -0.00138 -0.00133 2.07340 R3 2.07563 -0.00053 0.00005 -0.00153 -0.00148 2.07415 R4 2.08519 0.00076 -0.00079 0.00347 0.00267 2.08786 R5 2.74444 -0.00278 -0.00298 -0.00205 -0.00502 2.73942 R6 2.52268 -0.00024 -0.00185 0.00293 0.00108 2.52376 R7 2.10070 -0.00439 -0.00041 -0.01137 -0.01179 2.08892 R8 2.07513 -0.00013 -0.00014 -0.00010 -0.00023 2.07490 R9 2.07625 -0.00085 0.00004 -0.00239 -0.00236 2.07390 A1 2.13444 -0.00089 0.00034 -0.00566 -0.00533 2.12912 A2 2.14647 0.00019 -0.00036 0.00170 0.00134 2.14781 A3 2.00228 0.00070 0.00002 0.00396 0.00398 2.00626 A4 2.10465 -0.00148 0.00318 -0.01416 -0.01098 2.09367 A5 2.18987 -0.00008 -0.00285 0.00450 0.00164 2.19152 A6 1.98867 0.00157 -0.00033 0.00966 0.00933 1.99800 A7 2.19148 0.00060 0.00234 -0.00038 0.00196 2.19344 A8 2.00387 -0.00094 -0.00536 0.00284 -0.00251 2.00136 A9 2.08784 0.00033 0.00302 -0.00247 0.00055 2.08838 A10 2.12528 0.00037 0.00017 0.00204 0.00221 2.12749 A11 2.15405 -0.00056 -0.00038 -0.00267 -0.00305 2.15100 A12 2.00385 0.00019 0.00021 0.00063 0.00084 2.00469 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 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 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.007005 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.020238 0.001800 NO RMS Displacement 0.006207 0.001200 NO Predicted change in Energy=-9.268778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.755314 1.264732 -0.000006 2 6 0 -3.421695 1.290829 -0.000002 3 1 0 -5.354664 2.183765 0.000011 4 1 0 -5.335963 0.333308 -0.000031 5 1 0 -2.888799 2.258668 0.000021 6 6 0 -2.555646 0.128326 -0.000027 7 6 0 -2.960340 -1.144398 -0.000075 8 1 0 -1.474460 0.358461 -0.000013 9 1 0 -2.247773 -1.979757 -0.000099 10 1 0 -4.017351 -1.439599 -0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333874 0.000000 3 H 1.097197 2.129250 0.000000 4 H 1.097591 2.140390 1.850551 0.000000 5 H 2.114660 1.104849 2.467003 3.113780 0.000000 6 C 2.475875 1.449639 3.472655 2.787863 2.156234 7 C 3.004304 2.478544 4.099934 2.797713 3.403818 8 H 3.403723 2.158943 4.288091 3.861585 2.368785 9 H 4.100546 3.474886 5.194968 3.858392 4.286626 10 H 2.803212 2.794646 3.862275 2.209510 3.866628 6 7 8 9 10 6 C 0.000000 7 C 1.335517 0.000000 8 H 1.105407 2.113392 0.000000 9 H 2.130447 1.097988 2.462778 0.000000 10 H 2.143589 1.097459 3.114372 1.850183 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 1.501624 -0.510280 -0.000023 2 6 0 0.726095 0.574973 -0.000027 3 1 0 2.596703 -0.442144 -0.000040 4 1 0 1.101321 -1.532270 0.000002 5 1 0 1.184123 1.580409 -0.000050 6 6 0 -0.723544 0.575346 -0.000002 7 6 0 -1.502680 -0.509344 0.000045 8 1 0 -1.184662 1.579983 -0.000016 9 1 0 -2.598262 -0.436700 0.000070 10 1 0 -1.108189 -1.533450 0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7765856 5.9004554 4.5953866 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0154923445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "E:\Physical\Part 2 - Diels Alder\cisbutadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001346 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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(RAM1) = 0.488018187258E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0036 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 -0.001482694 -0.000191017 -0.000000362 2 6 0.001815271 -0.000402107 0.000000259 3 1 -0.000184014 0.000324592 0.000000134 4 1 -0.000184302 -0.000059672 0.000000149 5 1 0.000037238 0.000284790 0.000000056 6 6 0.000042017 -0.000871972 -0.000000662 7 6 0.000275745 0.000348205 -0.000000351 8 1 -0.000171777 0.000273299 0.000000318 9 1 -0.000033934 0.000164913 0.000000244 10 1 -0.000113551 0.000128969 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815271 RMS 0.000485540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001849209 RMS 0.000373246 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.67D-05 DEPred=-9.27D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 8.4853D-01 7.1116D-02 Trust test= 9.36D-01 RLast= 2.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01716 0.01722 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11790 0.14873 0.16000 Eigenvalues --- 0.16000 0.16034 0.16114 0.20189 0.22125 Eigenvalues --- 0.32556 0.33696 0.33873 0.33875 0.33875 Eigenvalues --- 0.34534 0.44626 0.67998 0.81986 RFO step: Lambda=-7.87401474D-06 EMin= 2.36824049D-03 Quartic linear search produced a step of -0.06273. Iteration 1 RMS(Cart)= 0.00164358 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000180 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 2.52066 0.00185 0.00062 0.00173 0.00236 2.52301 R2 2.07340 0.00037 0.00008 0.00088 0.00096 2.07437 R3 2.07415 0.00015 0.00009 0.00025 0.00034 2.07449 R4 2.08786 0.00027 -0.00017 0.00101 0.00084 2.08870 R5 2.73942 -0.00004 0.00032 -0.00076 -0.00044 2.73898 R6 2.52376 -0.00065 -0.00007 -0.00094 -0.00101 2.52276 R7 2.08892 -0.00011 0.00074 -0.00161 -0.00087 2.08805 R8 2.07490 -0.00015 0.00001 -0.00044 -0.00042 2.07448 R9 2.07390 0.00007 0.00015 -0.00005 0.00010 2.07399 A1 2.12912 -0.00012 0.00033 -0.00127 -0.00093 2.12818 A2 2.14781 0.00019 -0.00008 0.00124 0.00115 2.14896 A3 2.00626 -0.00007 -0.00025 0.00003 -0.00022 2.00604 A4 2.09367 -0.00027 0.00069 -0.00244 -0.00175 2.09192 A5 2.19152 0.00032 -0.00010 0.00145 0.00134 2.19286 A6 1.99800 -0.00005 -0.00059 0.00099 0.00040 1.99840 A7 2.19344 -0.00001 -0.00012 0.00022 0.00010 2.19354 A8 2.00136 -0.00031 0.00016 -0.00222 -0.00206 1.99930 A9 2.08838 0.00032 -0.00003 0.00200 0.00197 2.09035 A10 2.12749 -0.00001 -0.00014 0.00022 0.00008 2.12757 A11 2.15100 -0.00016 0.00019 -0.00126 -0.00107 2.14993 A12 2.00469 0.00016 -0.00005 0.00105 0.00100 2.00569 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14158 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 3.14158 0.00000 0.00000 0.00001 0.00001 -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 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.001849 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.005891 0.001800 NO RMS Displacement 0.001644 0.001200 NO Predicted change in Energy=-4.319943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756225 1.264746 -0.000007 2 6 0 -3.421332 1.289379 -0.000006 3 1 0 -5.353968 2.185432 0.000016 4 1 0 -5.339080 0.334489 -0.000031 5 1 0 -2.888835 2.257945 0.000021 6 6 0 -2.555154 0.127263 -0.000033 7 6 0 -2.959271 -1.145087 -0.000078 8 1 0 -1.474947 0.359778 -0.000009 9 1 0 -2.246640 -1.980099 -0.000093 10 1 0 -4.016551 -1.439512 -0.000100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335120 0.000000 3 H 1.097707 2.130257 0.000000 4 H 1.097770 2.142329 1.851003 0.000000 5 H 2.115085 1.105293 2.466199 3.115025 0.000000 6 C 2.477616 1.449406 3.474108 2.791628 2.156652 7 C 3.006050 2.477928 4.102064 2.802255 3.403761 8 H 3.403784 2.156982 4.287169 3.864215 2.366880 9 H 4.102077 3.474103 5.196839 3.862706 4.286424 10 H 2.803592 2.793051 3.863794 2.212727 3.865609 6 7 8 9 10 6 C 0.000000 7 C 1.334985 0.000000 8 H 1.104947 2.113725 0.000000 9 H 2.129825 1.097765 2.463845 0.000000 10 H 2.142538 1.097510 3.114032 1.850627 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 1.503038 -0.509844 -0.000024 2 6 0 0.724868 0.575052 -0.000026 3 1 0 2.598438 -0.438719 -0.000048 4 1 0 1.105654 -1.533165 -0.000001 5 1 0 1.183065 1.580899 -0.000052 6 6 0 -0.724538 0.574817 0.000002 7 6 0 -1.503012 -0.509694 0.000047 8 1 0 -1.183814 1.579791 -0.000022 9 1 0 -2.598401 -0.437503 0.000061 10 1 0 -1.107073 -1.533295 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7819897 5.8955483 4.5926736 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0083212206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "E:\Physical\Part 2 - Diels Alder\cisbutadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000294 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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(RAM1) = 0.487974688878E-01 A.U. after 8 cycles NFock= 7 Conv=0.87D-08 -V/T= 1.0036 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 0.000022544 -0.000067773 0.000000081 2 6 -0.000076568 0.000043060 -0.000000062 3 1 0.000034092 0.000014830 -0.000000030 4 1 0.000045074 0.000067308 -0.000000054 5 1 -0.000066698 -0.000000975 -0.000000061 6 6 -0.000074419 -0.000063662 0.000000365 7 6 -0.000012319 -0.000171775 0.000000256 8 1 0.000208468 0.000136053 -0.000000190 9 1 0.000012153 0.000011466 -0.000000152 10 1 -0.000092328 0.000031467 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208468 RMS 0.000067386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232430 RMS 0.000067574 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.35D-06 DEPred=-4.32D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-03 DXNew= 8.4853D-01 1.5586D-02 Trust test= 1.01D+00 RLast= 5.20D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01719 0.01721 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11764 0.12218 0.16000 Eigenvalues --- 0.16003 0.16050 0.16122 0.19872 0.22533 Eigenvalues --- 0.33437 0.33737 0.33873 0.33875 0.34307 Eigenvalues --- 0.36119 0.44713 0.72338 0.84689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.67103583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00680 -0.00680 Iteration 1 RMS(Cart)= 0.00044950 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52301 -0.00010 0.00002 -0.00008 -0.00006 2.52295 R2 2.07437 -0.00001 0.00001 0.00003 0.00004 2.07441 R3 2.07449 -0.00008 0.00000 -0.00023 -0.00022 2.07426 R4 2.08870 -0.00003 0.00001 -0.00004 -0.00004 2.08866 R5 2.73898 0.00007 0.00000 0.00011 0.00011 2.73909 R6 2.52276 0.00015 -0.00001 0.00018 0.00017 2.52293 R7 2.08805 0.00023 -0.00001 0.00059 0.00059 2.08864 R8 2.07448 0.00000 0.00000 -0.00003 -0.00003 2.07444 R9 2.07399 0.00008 0.00000 0.00024 0.00024 2.07423 A1 2.12818 -0.00005 -0.00001 -0.00038 -0.00039 2.12779 A2 2.14896 0.00002 0.00001 0.00021 0.00022 2.14918 A3 2.00604 0.00003 0.00000 0.00017 0.00017 2.00621 A4 2.09192 -0.00007 -0.00001 -0.00056 -0.00058 2.09135 A5 2.19286 0.00003 0.00001 0.00019 0.00020 2.19306 A6 1.99840 0.00005 0.00000 0.00037 0.00037 1.99878 A7 2.19354 -0.00007 0.00000 -0.00034 -0.00034 2.19320 A8 1.99930 -0.00006 -0.00001 -0.00055 -0.00057 1.99873 A9 2.09035 0.00013 0.00001 0.00090 0.00091 2.09126 A10 2.12757 0.00002 0.00000 0.00010 0.00010 2.12767 A11 2.14993 -0.00006 -0.00001 -0.00048 -0.00049 2.14944 A12 2.00569 0.00005 0.00001 0.00038 0.00039 2.00608 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.001342 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-2.680216D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0978 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4494 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.335 -DE/DX = 0.0002 ! ! R7 R(6,8) 1.1049 -DE/DX = 0.0002 ! ! R8 R(7,9) 1.0978 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0975 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 121.936 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1265 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9375 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.8582 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 125.6417 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5001 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.6805 -DE/DX = -0.0001 ! ! A8 A(2,6,8) 114.5513 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 119.7682 -DE/DX = 0.0001 ! ! A10 A(6,7,9) 121.9007 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1818 -DE/DX = -0.0001 ! ! A12 A(9,7,10) 114.9175 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0007 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.999 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9994 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0009 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 180.0003 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -180.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756225 1.264746 -0.000007 2 6 0 -3.421332 1.289379 -0.000006 3 1 0 -5.353968 2.185432 0.000016 4 1 0 -5.339080 0.334489 -0.000031 5 1 0 -2.888835 2.257945 0.000021 6 6 0 -2.555154 0.127263 -0.000033 7 6 0 -2.959271 -1.145087 -0.000078 8 1 0 -1.474947 0.359778 -0.000009 9 1 0 -2.246640 -1.980099 -0.000093 10 1 0 -4.016551 -1.439512 -0.000100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335120 0.000000 3 H 1.097707 2.130257 0.000000 4 H 1.097770 2.142329 1.851003 0.000000 5 H 2.115085 1.105293 2.466199 3.115025 0.000000 6 C 2.477616 1.449406 3.474108 2.791628 2.156652 7 C 3.006050 2.477928 4.102064 2.802255 3.403761 8 H 3.403784 2.156982 4.287169 3.864215 2.366880 9 H 4.102077 3.474103 5.196839 3.862706 4.286424 10 H 2.803592 2.793051 3.863794 2.212727 3.865609 6 7 8 9 10 6 C 0.000000 7 C 1.334985 0.000000 8 H 1.104947 2.113725 0.000000 9 H 2.129825 1.097765 2.463845 0.000000 10 H 2.142538 1.097510 3.114032 1.850627 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 1.503038 -0.509844 -0.000024 2 6 0 0.724868 0.575052 -0.000026 3 1 0 2.598438 -0.438719 -0.000048 4 1 0 1.105654 -1.533165 -0.000001 5 1 0 1.183065 1.580899 -0.000052 6 6 0 -0.724538 0.574817 0.000002 7 6 0 -1.503012 -0.509694 0.000047 8 1 0 -1.183814 1.579791 -0.000022 9 1 0 -2.598401 -0.437503 0.000061 10 1 0 -1.107073 -1.533295 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7819897 5.8955483 4.5926736 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32737 -1.12532 -0.88836 -0.70109 -0.61967 Alpha occ. eigenvalues -- -0.55140 -0.51391 -0.44832 -0.44172 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08502 0.14488 0.14522 0.15735 Alpha virt. eigenvalues -- 0.16932 0.18713 0.18931 0.20814 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207959 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136269 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887301 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888035 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880297 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136293 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.208011 0.000000 0.000000 0.000000 8 H 0.000000 0.880400 0.000000 0.000000 9 H 0.000000 0.000000 0.887395 0.000000 10 H 0.000000 0.000000 0.000000 0.888041 Mulliken charges: 1 1 C -0.207959 2 C -0.136269 3 H 0.112699 4 H 0.111965 5 H 0.119703 6 C -0.136293 7 C -0.208011 8 H 0.119600 9 H 0.112605 10 H 0.111959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016706 2 C -0.016566 6 C -0.016693 7 C 0.016554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0418 Z= 0.0000 Tot= 0.0418 N-N= 7.000832122064D+01 E-N=-1.117227620135D+02 KE=-1.339920005112D+01 1|1| IMPERIAL COLLEGE-CHWS-122|FOpt|RAM1|ZDO|C4H6|DA1111|20-Mar-2014|0 ||# opt am1 geom=connectivity||Title Card Required||0,1|C,-4.756224570 4,1.2647461715,-0.0000073666|C,-3.4213315582,1.2893794451,-0.000005540 9|H,-5.3539682421,2.185432292,0.0000160609|H,-5.3390800596,0.334488760 7,-0.0000305552|H,-2.8888354299,2.2579451358,0.0000207034|C,-2.5551535 214,0.1272630601,-0.0000333829|C,-2.9592712992,-1.1450867572,-0.000078 4425|H,-1.4749473532,0.3597776639,-0.0000093536|H,-2.2466401639,-1.980 0989683,-0.0000929401|H,-4.0165513123,-1.4395121636,-0.0000997324||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0487975|RMSD=8.651e-009|RMSF=6.73 9e-005|Dipole=-0.013181,-0.0098325,0.000003|PG=C01 [X(C4H6)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 11:24:13 2014.