Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7300. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2 NONPLANARretry.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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=3900000,71=1,75=-5/1,2,3; 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; 1/11=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=3900000,71=1,75=-5,135=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; 1/11=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; ----------------------------------------------- exercise1_dielsalder_optreactant2NONPLANARretry ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50573 -0.50913 0.05595 C -1.5056 -0.51067 -0.00027 C -0.73421 0.57921 0.0002 C 0.73411 0.57925 -0.00013 H 2.58537 -0.46663 0.05407 H -2.58514 -0.46828 -0.00002 H -1.18499 1.5767 0.00032 H 1.18446 1.57567 -0.05254 H 1.12039 -1.51752 0.10924 H -1.12017 -1.52031 -0.00097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3353 estimate D2E/DX2 ! ! R2 R(1,5) 1.0805 estimate D2E/DX2 ! ! R3 R(1,9) 1.0808 estimate D2E/DX2 ! ! R4 R(2,3) 1.3352 estimate D2E/DX2 ! ! R5 R(2,6) 1.0804 estimate D2E/DX2 ! ! R6 R(2,10) 1.0807 estimate D2E/DX2 ! ! R7 R(3,4) 1.4683 estimate D2E/DX2 ! ! R8 R(3,7) 1.0946 estimate D2E/DX2 ! ! R9 R(4,8) 1.0947 estimate D2E/DX2 ! ! A1 A(4,1,5) 123.0432 estimate D2E/DX2 ! ! A2 A(4,1,9) 123.814 estimate D2E/DX2 ! ! A3 A(5,1,9) 113.1427 estimate D2E/DX2 ! ! A4 A(3,2,6) 123.0413 estimate D2E/DX2 ! ! A5 A(3,2,10) 123.8153 estimate D2E/DX2 ! ! A6 A(6,2,10) 113.1433 estimate D2E/DX2 ! ! A7 A(2,3,4) 125.2918 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.3908 estimate D2E/DX2 ! ! A9 A(4,3,7) 114.3173 estimate D2E/DX2 ! ! A10 A(1,4,3) 125.2969 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.4085 estimate D2E/DX2 ! ! A12 A(3,4,8) 114.2946 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -179.9653 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 0.0839 estimate D2E/DX2 ! ! D3 D(9,1,4,3) -0.0688 estimate D2E/DX2 ! ! D4 D(9,1,4,8) 179.9804 estimate D2E/DX2 ! ! D5 D(6,2,3,4) -179.9991 estimate D2E/DX2 ! ! D6 D(6,2,3,7) -0.034 estimate D2E/DX2 ! ! D7 D(10,2,3,4) -0.0006 estimate D2E/DX2 ! ! D8 D(10,2,3,7) 179.9645 estimate D2E/DX2 ! ! D9 D(2,3,4,1) -2.9931 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 176.9604 estimate D2E/DX2 ! ! D11 D(7,3,4,1) 177.04 estimate D2E/DX2 ! ! D12 D(7,3,4,8) -3.0066 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 1.505727 -0.509125 0.055954 2 6 0 -1.505599 -0.510670 -0.000273 3 6 0 -0.734207 0.579207 0.000203 4 6 0 0.734108 0.579253 -0.000129 5 1 0 2.585373 -0.466631 0.054065 6 1 0 -2.585137 -0.468279 -0.000018 7 1 0 -1.184994 1.576703 0.000324 8 1 0 1.184462 1.575666 -0.052545 9 1 0 1.120390 -1.517521 0.109242 10 1 0 -1.120165 -1.520307 -0.000972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011851 0.000000 3 C 2.490959 1.335244 0.000000 4 C 1.335331 2.490827 1.468315 0.000000 5 H 1.080484 4.091570 3.480846 2.126968 0.000000 6 H 4.091450 1.080370 2.126774 3.480619 5.170793 7 H 3.404960 2.111851 1.094627 2.162836 4.288796 8 H 2.112188 3.404697 2.162638 1.094717 2.478890 9 H 1.080827 2.814527 2.801373 2.134863 1.803771 10 H 2.814433 1.080707 2.134695 2.801157 3.852827 6 7 8 9 10 6 H 0.000000 7 H 2.478377 0.000000 8 H 4.288397 2.370046 0.000000 9 H 3.852763 3.860166 3.098078 0.000000 10 H 1.803582 3.097689 3.859924 2.243266 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 -1.505963 -0.510406 -0.007647 2 6 0 1.505848 -0.510496 0.007904 3 6 0 0.734138 0.579006 -0.010217 4 6 0 -0.734038 0.579057 0.009955 5 1 0 -2.585500 -0.467879 0.007736 6 1 0 2.585269 -0.468124 -0.008030 7 1 0 1.184534 1.576168 -0.042119 8 1 0 -1.183992 1.576489 0.042773 9 1 0 -1.121029 -1.519839 -0.040150 10 1 0 1.120811 -1.519781 0.039814 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7085265 5.8626834 4.5700343 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 70.6998010063 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=887893. 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(RPM6) = 0.469094065497E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.03443 -0.94036 -0.80963 -0.67671 -0.62055 Alpha occ. eigenvalues -- -0.55077 -0.52098 -0.45619 -0.43934 -0.43720 Alpha occ. eigenvalues -- -0.35171 Alpha virt. eigenvalues -- 0.01108 0.07391 0.16136 0.18992 0.21340 Alpha virt. eigenvalues -- 0.21557 0.21593 0.23007 0.23270 0.23403 Alpha virt. eigenvalues -- 0.24471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323752 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851723 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851735 7 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862323 0.000000 0.000000 0.000000 8 H 0.000000 0.862317 0.000000 0.000000 9 H 0.000000 0.000000 0.848452 0.000000 10 H 0.000000 0.000000 0.000000 0.848461 Mulliken charges: 1 1 C -0.323752 2 C -0.323776 3 C -0.113730 4 C -0.113730 5 H 0.148277 6 H 0.148265 7 H 0.137677 8 H 0.137683 9 H 0.151548 10 H 0.151539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023927 2 C -0.023973 3 C 0.023947 4 C 0.023953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0730 Z= -0.0004 Tot= 0.0730 N-N= 7.069980100630D+01 E-N=-1.145151081595D+02 KE=-1.311494798487D+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 -0.000009695 0.000039108 0.000126470 2 6 -0.000032003 -0.000036964 0.000020334 3 6 0.000000547 0.000038013 0.000156280 4 6 0.000067065 -0.000003071 -0.000269617 5 1 -0.000070094 -0.000002266 -0.000022932 6 1 0.000001731 -0.000005176 -0.000027827 7 1 0.000002900 -0.000007655 -0.000004937 8 1 0.000018670 -0.000068473 0.000054947 9 1 0.000018511 0.000056616 0.000013090 10 1 0.000002367 -0.000010132 -0.000045809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269617 RMS 0.000069237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106684 RMS 0.000043575 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01185 0.02113 0.02113 0.02944 0.02944 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34273 0.34283 0.35895 0.35909 0.35936 Eigenvalues --- 0.35943 0.35950 0.58264 0.58284 RFO step: Lambda=-1.70395180D-06 EMin= 1.18507874D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00252933 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52341 -0.00011 0.00000 -0.00018 -0.00018 2.52323 R2 2.04182 -0.00007 0.00000 -0.00020 -0.00020 2.04162 R3 2.04247 -0.00006 0.00000 -0.00016 -0.00016 2.04230 R4 2.52325 0.00006 0.00000 0.00010 0.00010 2.52335 R5 2.04160 0.00000 0.00000 -0.00001 -0.00001 2.04160 R6 2.04224 0.00001 0.00000 0.00003 0.00003 2.04227 R7 2.77471 0.00002 0.00000 0.00007 0.00007 2.77478 R8 2.06854 -0.00001 0.00000 -0.00002 -0.00002 2.06852 R9 2.06872 -0.00006 0.00000 -0.00017 -0.00017 2.06855 A1 2.14751 0.00000 0.00000 0.00000 0.00000 2.14751 A2 2.16096 0.00000 0.00000 -0.00002 -0.00002 2.16095 A3 1.97471 0.00000 0.00000 0.00002 0.00002 1.97473 A4 2.14748 0.00001 0.00000 0.00004 0.00004 2.14751 A5 2.16099 0.00000 0.00000 -0.00001 -0.00001 2.16097 A6 1.97472 0.00000 0.00000 -0.00003 -0.00003 1.97470 A7 2.18676 -0.00002 0.00000 -0.00008 -0.00008 2.18667 A8 2.10122 0.00001 0.00000 0.00004 0.00004 2.10125 A9 1.99521 0.00001 0.00000 0.00004 0.00004 1.99526 A10 2.18684 -0.00003 0.00000 -0.00015 -0.00015 2.18669 A11 2.10152 -0.00003 0.00000 -0.00022 -0.00023 2.10130 A12 1.99482 0.00006 0.00000 0.00037 0.00037 1.99519 D1 -3.14099 0.00002 0.00000 0.00115 0.00115 -3.13983 D2 0.00146 -0.00006 0.00000 -0.00249 -0.00249 -0.00103 D3 -0.00120 0.00002 0.00000 0.00136 0.00136 0.00016 D4 3.14125 -0.00005 0.00000 -0.00229 -0.00229 3.13897 D5 -3.14158 0.00005 0.00000 0.00183 0.00183 -3.13975 D6 -0.00059 0.00000 0.00000 -0.00021 -0.00021 -0.00080 D7 -0.00001 -0.00002 0.00000 -0.00030 -0.00030 -0.00031 D8 3.14097 -0.00006 0.00000 -0.00234 -0.00234 3.13864 D9 -0.05224 -0.00010 0.00000 -0.00660 -0.00660 -0.05884 D10 3.08854 -0.00003 0.00000 -0.00315 -0.00315 3.08539 D11 3.08993 -0.00006 0.00000 -0.00468 -0.00468 3.08526 D12 -0.05247 0.00001 0.00000 -0.00123 -0.00123 -0.05370 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008049 0.001800 NO RMS Displacement 0.002529 0.001200 NO Predicted change in Energy=-8.519819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505628 -0.508994 0.056779 2 6 0 -1.505579 -0.510724 -0.000597 3 6 0 -0.734204 0.579228 0.001451 4 6 0 0.734143 0.579227 -0.001828 5 1 0 2.585174 -0.466647 0.053617 6 1 0 -2.585117 -0.468422 0.000291 7 1 0 -1.184994 1.576708 0.003411 8 1 0 1.184758 1.575362 -0.055424 9 1 0 1.120237 -1.517096 0.113384 10 1 0 -1.120088 -1.520345 -0.005231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011754 0.000000 3 C 2.490811 1.335298 0.000000 4 C 1.335234 2.490853 1.468351 0.000000 5 H 1.080381 4.091350 3.480639 2.126791 0.000000 6 H 4.091337 1.080367 2.126841 3.480670 5.170567 7 H 3.404768 2.111910 1.094614 2.162887 4.288588 8 H 2.111892 3.404802 2.162853 1.094629 2.478478 9 H 1.080740 2.814372 2.801081 2.134692 1.803623 10 H 2.814438 1.080722 2.134751 2.801141 3.852624 6 7 8 9 10 6 H 0.000000 7 H 2.478490 0.000000 8 H 4.288604 2.370482 0.000000 9 H 3.852552 3.859767 3.097734 0.000000 10 H 1.803575 3.097745 3.859824 2.243466 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 -1.505839 -0.510438 -0.008453 2 6 0 1.505869 -0.510424 0.008377 3 6 0 0.734063 0.579044 -0.011512 4 6 0 -0.734107 0.579002 0.011547 5 1 0 -2.585262 -0.468114 0.008154 6 1 0 2.585279 -0.468067 -0.008151 7 1 0 1.184352 1.576176 -0.045381 8 1 0 -1.184392 1.576153 0.045388 9 1 0 -1.120807 -1.519634 -0.044114 10 1 0 1.120914 -1.519619 0.044354 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7089314 5.8628562 4.5703449 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 70.7006647159 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000036 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469082686108E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-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 0.000035883 -0.000050659 0.000069520 2 6 0.000011724 0.000015441 -0.000108901 3 6 -0.000018428 -0.000009450 -0.000037611 4 6 -0.000034028 0.000071278 0.000046983 5 1 -0.000009045 -0.000005992 -0.000023113 6 1 0.000004824 -0.000000072 0.000034646 7 1 0.000003465 -0.000008170 0.000067937 8 1 -0.000001589 -0.000015544 -0.000066121 9 1 0.000005616 0.000003216 -0.000000718 10 1 0.000001578 -0.000000049 0.000017378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108901 RMS 0.000037747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071591 RMS 0.000025500 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.14D-06 DEPred=-8.52D-07 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 5.0454D-01 3.0121D-02 Trust test= 1.34D+00 RLast= 1.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00392 0.02111 0.02564 0.02892 0.02944 Eigenvalues --- 0.02945 0.04734 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16128 0.21933 0.22005 Eigenvalues --- 0.34244 0.34301 0.35906 0.35911 0.35924 Eigenvalues --- 0.35947 0.36074 0.58277 0.60720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.82999493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50539 -0.50539 Iteration 1 RMS(Cart)= 0.00664432 RMS(Int)= 0.00002047 Iteration 2 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52323 0.00006 -0.00009 0.00003 -0.00007 2.52316 R2 2.04162 -0.00001 -0.00010 -0.00019 -0.00029 2.04134 R3 2.04230 -0.00001 -0.00008 -0.00015 -0.00023 2.04207 R4 2.52335 -0.00002 0.00005 0.00002 0.00007 2.52342 R5 2.04160 0.00000 0.00000 -0.00002 -0.00003 2.04157 R6 2.04227 0.00000 0.00001 0.00002 0.00004 2.04231 R7 2.77478 0.00000 0.00003 0.00004 0.00007 2.77485 R8 2.06852 -0.00001 -0.00001 -0.00006 -0.00007 2.06845 R9 2.06855 -0.00001 -0.00008 -0.00018 -0.00026 2.06828 A1 2.14751 0.00000 0.00000 0.00003 0.00003 2.14753 A2 2.16095 0.00000 -0.00001 0.00001 0.00001 2.16095 A3 1.97473 -0.00001 0.00001 -0.00004 -0.00003 1.97470 A4 2.14751 0.00000 0.00002 0.00004 0.00005 2.14757 A5 2.16097 0.00000 -0.00001 -0.00002 -0.00003 2.16094 A6 1.97470 0.00000 -0.00001 -0.00001 -0.00003 1.97467 A7 2.18667 -0.00001 -0.00004 -0.00015 -0.00019 2.18648 A8 2.10125 0.00001 0.00002 0.00007 0.00009 2.10134 A9 1.99526 0.00001 0.00002 0.00008 0.00010 1.99536 A10 2.18669 -0.00001 -0.00008 -0.00020 -0.00028 2.18641 A11 2.10130 0.00000 -0.00011 -0.00017 -0.00028 2.10102 A12 1.99519 0.00001 0.00019 0.00037 0.00055 1.99574 D1 -3.13983 -0.00003 0.00058 -0.00083 -0.00025 -3.14008 D2 -0.00103 -0.00001 -0.00126 -0.00225 -0.00350 -0.00453 D3 0.00016 -0.00001 0.00069 0.00037 0.00106 0.00122 D4 3.13897 0.00001 -0.00115 -0.00104 -0.00219 3.13677 D5 -3.13975 -0.00004 0.00092 -0.00075 0.00017 -3.13958 D6 -0.00080 -0.00002 -0.00011 -0.00103 -0.00114 -0.00194 D7 -0.00031 0.00001 -0.00015 -0.00013 -0.00028 -0.00059 D8 3.13864 0.00002 -0.00118 -0.00040 -0.00158 3.13705 D9 -0.05884 -0.00004 -0.00334 -0.01064 -0.01398 -0.07282 D10 3.08539 -0.00005 -0.00159 -0.00930 -0.01090 3.07449 D11 3.08526 -0.00005 -0.00236 -0.01038 -0.01274 3.07251 D12 -0.05370 -0.00007 -0.00062 -0.00904 -0.00966 -0.06336 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.019957 0.001800 NO RMS Displacement 0.006644 0.001200 NO Predicted change in Energy=-1.231678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505485 -0.508767 0.059517 2 6 0 -1.505511 -0.510766 -0.003005 3 6 0 -0.734224 0.579276 0.003599 4 6 0 0.734143 0.579201 -0.004600 5 1 0 2.584875 -0.466829 0.052218 6 1 0 -2.585033 -0.468663 0.001623 7 1 0 -1.185010 1.576681 0.012370 8 1 0 1.185094 1.574701 -0.064016 9 1 0 1.120039 -1.516247 0.123939 10 1 0 -1.119898 -1.520292 -0.015792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011646 0.000000 3 C 2.490635 1.335335 0.000000 4 C 1.335198 2.490799 1.468390 0.000000 5 H 1.080229 4.090995 3.480390 2.126644 0.000000 6 H 4.091125 1.080353 2.126893 3.480659 5.170156 7 H 3.404420 2.111963 1.094578 2.162961 4.288304 8 H 2.111574 3.404739 2.163151 1.094489 2.478052 9 H 1.080618 2.814359 2.800712 2.134559 1.803376 10 H 2.814514 1.080742 2.134785 2.800976 3.852240 6 7 8 9 10 6 H 0.000000 7 H 2.478631 0.000000 8 H 4.288764 2.371335 0.000000 9 H 3.852266 3.859002 3.097340 0.000000 10 H 1.803565 3.097785 3.859312 2.244294 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 -1.505715 -0.510430 -0.010572 2 6 0 1.505859 -0.510326 0.010219 3 6 0 0.733989 0.579052 -0.014087 4 6 0 -0.734123 0.578960 0.014473 5 1 0 -2.584922 -0.468487 0.010599 6 1 0 2.585191 -0.468188 -0.010474 7 1 0 1.184093 1.575960 -0.055093 8 1 0 -1.184723 1.575599 0.054180 9 1 0 -1.120676 -1.519186 -0.054061 10 1 0 1.120983 -1.519237 0.054651 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7087129 5.8629560 4.5709365 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 70.7017317461 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469059084120E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-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 0.000025985 -0.000076309 -0.000065309 2 6 0.000046395 0.000050698 -0.000125576 3 6 -0.000017470 -0.000045316 -0.000136449 4 6 -0.000089768 0.000056317 0.000286090 5 1 0.000074587 0.000000007 0.000027906 6 1 0.000001827 0.000004880 0.000033450 7 1 0.000003341 0.000001538 0.000115284 8 1 -0.000025735 0.000059690 -0.000180841 9 1 -0.000018445 -0.000061750 0.000009052 10 1 -0.000000717 0.000010246 0.000036394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286090 RMS 0.000083406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158573 RMS 0.000053004 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= -2.36D-06 DEPred=-1.23D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.3037D-02 Trust test= 1.92D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00013 0.02144 0.02744 0.02933 0.02945 Eigenvalues --- 0.03663 0.07782 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.18754 0.22000 0.22875 Eigenvalues --- 0.34285 0.34636 0.35908 0.35912 0.35942 Eigenvalues --- 0.35951 0.43754 0.58294 0.78798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.73186691D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.32934 4.85797 -4.18730 Iteration 1 RMS(Cart)= 0.03487822 RMS(Int)= 0.00057604 Iteration 2 RMS(Cart)= 0.00091227 RMS(Int)= 0.00002681 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52316 0.00016 -0.00072 0.00013 -0.00059 2.52257 R2 2.04134 0.00007 -0.00062 -0.00124 -0.00186 2.03948 R3 2.04207 0.00006 -0.00053 -0.00097 -0.00150 2.04057 R4 2.52342 -0.00008 0.00038 0.00014 0.00051 2.52393 R5 2.04157 0.00000 0.00000 -0.00015 -0.00016 2.04141 R6 2.04231 -0.00001 0.00009 0.00016 0.00025 2.04256 R7 2.77485 -0.00003 0.00024 0.00028 0.00051 2.77537 R8 2.06845 0.00000 -0.00005 -0.00035 -0.00041 2.06805 R9 2.06828 0.00005 -0.00052 -0.00115 -0.00168 2.06661 A1 2.14753 0.00000 -0.00003 0.00017 0.00013 2.14766 A2 2.16095 0.00000 -0.00007 0.00009 0.00001 2.16096 A3 1.97470 -0.00001 0.00010 -0.00025 -0.00017 1.97453 A4 2.14757 -0.00001 0.00012 0.00023 0.00034 2.14791 A5 2.16094 0.00000 -0.00002 -0.00015 -0.00017 2.16077 A6 1.97467 0.00001 -0.00010 -0.00007 -0.00018 1.97449 A7 2.18648 0.00000 -0.00022 -0.00089 -0.00112 2.18537 A8 2.10134 0.00000 0.00010 0.00038 0.00046 2.10180 A9 1.99536 -0.00001 0.00011 0.00051 0.00061 1.99596 A10 2.18641 0.00002 -0.00044 -0.00124 -0.00176 2.18466 A11 2.10102 0.00005 -0.00076 -0.00116 -0.00199 2.09902 A12 1.99574 -0.00006 0.00119 0.00235 0.00346 1.99920 D1 -3.14008 -0.00002 0.00500 -0.00611 -0.00113 -3.14121 D2 -0.00453 0.00007 -0.00808 -0.01507 -0.02313 -0.02766 D3 0.00122 -0.00005 0.00498 0.00325 0.00822 0.00943 D4 3.13677 0.00004 -0.00810 -0.00571 -0.01379 3.12298 D5 -3.13958 -0.00005 0.00753 -0.00593 0.00161 -3.13798 D6 -0.00194 -0.00001 -0.00012 -0.00675 -0.00686 -0.00880 D7 -0.00059 0.00001 -0.00108 -0.00041 -0.00149 -0.00208 D8 3.13705 0.00005 -0.00873 -0.00123 -0.00996 3.12710 D9 -0.07282 0.00000 -0.01827 -0.05754 -0.07583 -0.14865 D10 3.07449 -0.00009 -0.00590 -0.04904 -0.05492 3.01957 D11 3.07251 -0.00004 -0.01103 -0.05677 -0.06782 3.00470 D12 -0.06336 -0.00013 0.00135 -0.04827 -0.04690 -0.11027 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.105774 0.001800 NO RMS Displacement 0.034883 0.001200 NO Predicted change in Energy=-4.482982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505109 -0.507039 0.074277 2 6 0 -1.505625 -0.510866 -0.015402 3 6 0 -0.734194 0.579002 0.014970 4 6 0 0.734043 0.578517 -0.020315 5 1 0 2.583225 -0.467659 0.044575 6 1 0 -2.584842 -0.469952 0.009076 7 1 0 -1.184337 1.575538 0.058759 8 1 0 1.186701 1.570177 -0.107932 9 1 0 1.119997 -1.510340 0.179610 10 1 0 -1.120121 -1.519083 -0.071765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012072 0.000000 3 C 2.489473 1.335606 0.000000 4 C 1.334886 2.490561 1.468661 0.000000 5 H 1.079244 4.089519 3.478742 2.125598 0.000000 6 H 4.090639 1.080270 2.127261 3.480683 5.168190 7 H 3.401541 2.112299 1.094362 2.163443 4.285951 8 H 2.109362 3.404104 2.165033 1.093602 2.475138 9 H 1.079824 2.816180 2.798300 2.133601 1.801792 10 H 2.817338 1.080875 2.135046 2.800088 3.851467 6 7 8 9 10 6 H 0.000000 7 H 2.479498 0.000000 8 H 4.289564 2.376896 0.000000 9 H 3.851925 3.853206 3.094626 0.000000 10 H 1.803502 3.098037 3.855679 2.254195 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 -1.505402 -0.510088 -0.022101 2 6 0 1.506379 -0.509346 0.019777 3 6 0 0.733320 0.578750 -0.027879 4 6 0 -0.734170 0.578181 0.030741 5 1 0 -2.582955 -0.470681 0.023656 6 1 0 2.585024 -0.468345 -0.022954 7 1 0 1.181575 1.574049 -0.105833 8 1 0 -1.186511 1.571532 0.098612 9 1 0 -1.120867 -1.515605 -0.106289 10 1 0 1.122967 -1.515934 0.109588 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7188670 5.8598428 4.5742594 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 70.7063773261 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000007 -0.000221 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469057794994E-01 A.U. after 11 cycles NFock= 10 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 -0.000029883 -0.000376947 -0.000993147 2 6 0.000324132 0.000313656 -0.000245165 3 6 -0.000065414 -0.000309379 -0.000889976 4 6 -0.000487076 0.000111472 0.001987781 5 1 0.000629513 0.000045947 0.000344838 6 1 -0.000010629 0.000037635 0.000051734 7 1 0.000016295 0.000050906 0.000424744 8 1 -0.000195560 0.000534542 -0.000960469 9 1 -0.000174696 -0.000485929 0.000104002 10 1 -0.000006683 0.000078098 0.000175659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987781 RMS 0.000540111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871225 RMS 0.000324954 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= -1.29D-07 DEPred=-4.48D-06 R= 2.88D-02 Trust test= 2.88D-02 RLast= 1.29D-01 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00024 0.02143 0.02723 0.02926 0.02945 Eigenvalues --- 0.03542 0.04818 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16780 0.21869 0.22015 Eigenvalues --- 0.34284 0.34480 0.35907 0.35912 0.35933 Eigenvalues --- 0.35950 0.37532 0.58296 0.62304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.02920856D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.65230 5.25988 0.00000 -3.60757 Iteration 1 RMS(Cart)= 0.05911305 RMS(Int)= 0.00156844 Iteration 2 RMS(Cart)= 0.00242891 RMS(Int)= 0.00002500 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00002497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52257 0.00087 0.00007 0.00004 0.00011 2.52267 R2 2.03948 0.00062 0.00133 -0.00232 -0.00098 2.03849 R3 2.04057 0.00052 0.00106 -0.00181 -0.00075 2.03982 R4 2.52393 -0.00053 -0.00023 0.00036 0.00013 2.52406 R5 2.04141 0.00001 0.00014 -0.00028 -0.00014 2.04128 R6 2.04256 -0.00008 -0.00017 0.00032 0.00016 2.04271 R7 2.77537 -0.00027 -0.00034 0.00051 0.00018 2.77555 R8 2.06805 0.00006 0.00034 -0.00070 -0.00036 2.06768 R9 2.06661 0.00048 0.00121 -0.00226 -0.00104 2.06556 A1 2.14766 0.00001 -0.00013 0.00027 0.00014 2.14780 A2 2.16096 0.00001 -0.00005 0.00011 0.00006 2.16102 A3 1.97453 -0.00002 0.00023 -0.00043 -0.00020 1.97434 A4 2.14791 -0.00004 -0.00023 0.00046 0.00021 2.14812 A5 2.16077 0.00000 0.00014 -0.00028 -0.00015 2.16062 A6 1.97449 0.00004 0.00010 -0.00018 -0.00009 1.97440 A7 2.18537 0.00004 0.00087 -0.00178 -0.00093 2.18443 A8 2.10180 0.00002 -0.00032 0.00084 0.00050 2.10230 A9 1.99596 -0.00006 -0.00048 0.00084 0.00034 1.99630 A10 2.18466 0.00015 0.00136 -0.00261 -0.00133 2.18333 A11 2.09902 0.00037 0.00146 -0.00220 -0.00082 2.09820 A12 1.99920 -0.00050 -0.00239 0.00433 0.00187 2.00107 D1 -3.14121 0.00002 0.00512 -0.00490 0.00020 -3.14100 D2 -0.02766 0.00060 0.01659 -0.02712 -0.01051 -0.03817 D3 0.00943 -0.00034 -0.00485 0.00398 -0.00088 0.00855 D4 3.12298 0.00025 0.00663 -0.01824 -0.01159 3.11138 D5 -3.13798 -0.00015 0.00454 -0.00195 0.00260 -3.13538 D6 -0.00880 0.00006 0.00648 -0.01141 -0.00493 -0.01373 D7 -0.00208 0.00004 0.00037 -0.00297 -0.00260 -0.00468 D8 3.12710 0.00025 0.00231 -0.01244 -0.01013 3.11697 D9 -0.14865 0.00025 0.05105 -0.16671 -0.11567 -0.26433 D10 3.01957 -0.00032 0.04006 -0.14553 -0.10546 2.91412 D11 3.00470 0.00005 0.04921 -0.15775 -0.10855 2.89615 D12 -0.11027 -0.00052 0.03823 -0.13657 -0.09833 -0.20860 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.173287 0.001800 NO RMS Displacement 0.059154 0.001200 NO Predicted change in Energy=-2.133578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507783 -0.503975 0.096250 2 6 0 -1.508447 -0.509634 -0.036705 3 6 0 -0.733604 0.575975 0.034701 4 6 0 0.733213 0.574609 -0.040743 5 1 0 2.584147 -0.467082 0.035211 6 1 0 -2.586538 -0.469054 0.017138 7 1 0 -1.179489 1.569565 0.140416 8 1 0 1.183067 1.559787 -0.188440 9 1 0 1.127010 -1.498725 0.271310 10 1 0 -1.127182 -1.513169 -0.163286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.019164 0.000000 3 C 2.488753 1.335676 0.000000 4 C 1.334942 2.490109 1.468756 0.000000 5 H 1.078725 4.093447 3.477850 2.125288 0.000000 6 H 4.095233 1.080197 2.127383 3.480421 5.170717 7 H 3.394547 2.112500 1.094171 2.163605 4.280650 8 H 2.108460 3.398496 2.165941 1.093050 2.474115 9 H 1.079427 2.831750 2.796828 2.133347 1.800911 10 H 2.833526 1.080957 2.135094 2.799090 3.861044 6 7 8 9 10 6 H 0.000000 7 H 2.480112 0.000000 8 H 4.285834 2.385354 0.000000 9 H 3.862028 3.840766 3.093381 0.000000 10 H 1.803454 3.098100 3.844599 2.295749 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 -1.508504 -0.507608 -0.038514 2 6 0 1.509750 -0.506672 0.035630 3 6 0 0.732020 0.575815 -0.050331 4 6 0 -0.733043 0.575083 0.053747 5 1 0 -2.583529 -0.470108 0.042495 6 1 0 2.586523 -0.466528 -0.040342 7 1 0 1.174258 1.566571 -0.191896 8 1 0 -1.181422 1.563497 0.183169 9 1 0 -1.129711 -1.506409 -0.193674 10 1 0 1.132542 -1.506733 0.197059 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7882842 5.8336576 4.5758605 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 70.6947048781 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000119 -0.000093 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.468582804732E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 -0.000427615 -0.000300082 -0.001068839 2 6 0.000606141 0.000441029 -0.000482464 3 6 -0.000231980 -0.000482017 -0.001251666 4 6 -0.000294473 -0.000142009 0.002606419 5 1 0.000913928 0.000104437 0.000402697 6 1 -0.000028841 0.000047107 0.000099484 7 1 0.000059157 0.000111867 0.000691070 8 1 -0.000325727 0.000771136 -0.001399603 9 1 -0.000300716 -0.000666067 0.000067294 10 1 0.000030126 0.000114598 0.000335607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606419 RMS 0.000725785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892714 RMS 0.000440693 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= -4.75D-05 DEPred=-2.13D-05 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 2.5227D-01 6.4587D-01 Trust test= 2.23D+00 RLast= 2.15D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- -0.00905 0.00000 0.02139 0.02748 0.02918 Eigenvalues --- 0.02945 0.03619 0.14716 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.21533 0.21975 Eigenvalues --- 0.32361 0.34282 0.34957 0.35905 0.35911 Eigenvalues --- 0.35930 0.35951 0.57344 0.58123 Eigenvalue 2 is 1.18D-06 Eigenvector: D9 D11 D10 D12 D2 1 -0.60557 -0.52503 -0.41408 -0.33354 -0.19386 D4 D8 D3 D6 D5 1 -0.12521 -0.09923 0.07531 -0.05053 0.03457 Use linear search instead of GDIIS. RFO step: Lambda=-9.35285029D-03 EMin=-9.04526946D-03 I= 1 Eig= -9.05D-03 Dot1= 1.02D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.02D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.28D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04948495 RMS(Int)= 0.02650529 Iteration 2 RMS(Cart)= 0.02250990 RMS(Int)= 0.00497395 Iteration 3 RMS(Cart)= 0.00054411 RMS(Int)= 0.00495386 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00495386 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00495386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52267 0.00074 0.00000 0.01401 0.01401 2.53668 R2 2.03849 0.00089 0.00000 0.03503 0.03503 2.07353 R3 2.03982 0.00073 0.00000 0.02852 0.02852 2.06834 R4 2.52406 -0.00084 0.00000 -0.01667 -0.01667 2.50739 R5 2.04128 0.00004 0.00000 0.00196 0.00196 2.04323 R6 2.04271 -0.00014 0.00000 -0.00498 -0.00498 2.03774 R7 2.77555 -0.00047 0.00000 -0.01513 -0.01513 2.76042 R8 2.06768 0.00014 0.00000 0.00647 0.00647 2.07416 R9 2.06556 0.00075 0.00000 0.03063 0.03063 2.09620 A1 2.14780 0.00003 0.00000 0.00097 -0.00146 2.14634 A2 2.16102 -0.00006 0.00000 -0.00372 -0.00615 2.15487 A3 1.97434 0.00003 0.00000 0.00359 0.00114 1.97548 A4 2.14812 -0.00003 0.00000 -0.00333 -0.00443 2.14369 A5 2.16062 -0.00005 0.00000 -0.00180 -0.00290 2.15771 A6 1.97440 0.00008 0.00000 0.00590 0.00480 1.97920 A7 2.18443 -0.00021 0.00000 -0.00240 -0.00458 2.17985 A8 2.10230 0.00021 0.00000 0.00914 0.00693 2.10922 A9 1.99630 0.00001 0.00000 -0.00473 -0.00689 1.98941 A10 2.18333 -0.00006 0.00000 0.00930 -0.00442 2.17891 A11 2.09820 0.00071 0.00000 0.05568 0.04000 2.13820 A12 2.00107 -0.00063 0.00000 -0.05496 -0.06804 1.93303 D1 -3.14100 0.00001 0.00000 -0.00822 -0.01173 3.13045 D2 -0.03817 0.00077 0.00000 0.32273 0.32600 0.28783 D3 0.00855 -0.00034 0.00000 -0.14704 -0.15032 -0.14177 D4 3.11138 0.00043 0.00000 0.18390 0.18742 -2.98438 D5 -3.13538 -0.00024 0.00000 -0.06988 -0.07002 3.07779 D6 -0.01373 0.00008 0.00000 0.06016 0.06038 0.04664 D7 -0.00468 0.00011 0.00000 0.02345 0.02324 0.01856 D8 3.11697 0.00044 0.00000 0.15349 0.15364 -3.01258 D9 -0.26433 0.00032 0.00000 0.11745 0.11163 -0.15269 D10 2.91412 -0.00043 0.00000 -0.19931 -0.19407 2.72005 D11 2.89615 0.00001 0.00000 -0.00577 -0.01101 2.88514 D12 -0.20860 -0.00074 0.00000 -0.32252 -0.31671 -0.52530 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.225667 0.001800 NO RMS Displacement 0.063625 0.001200 NO Predicted change in Energy=-2.574569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498697 -0.516813 0.085463 2 6 0 -1.488460 -0.498785 -0.073598 3 6 0 -0.728617 0.584135 0.028706 4 6 0 0.732127 0.583471 0.024950 5 1 0 2.595313 -0.482254 0.070380 6 1 0 -2.567293 -0.465982 -0.009511 7 1 0 -1.173821 1.567231 0.228794 8 1 0 1.124803 1.566070 -0.307857 9 1 0 1.101675 -1.519460 0.272669 10 1 0 -1.094466 -1.499316 -0.154144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.991443 0.000000 3 C 2.485202 1.326855 0.000000 4 C 1.342354 2.472246 1.460749 0.000000 5 H 1.097265 4.086344 3.491050 2.146927 0.000000 6 H 4.067416 1.081232 2.117767 3.462472 5.163250 7 H 3.392069 2.111602 1.097597 2.154524 4.293234 8 H 2.152417 3.338809 2.124297 1.109259 2.549725 9 H 1.094520 2.805437 2.799035 2.149476 1.829664 10 H 2.783382 1.078324 2.123216 2.776062 3.833966 6 7 8 9 10 6 H 0.000000 7 H 2.476391 0.000000 8 H 4.224905 2.360438 0.000000 9 H 3.827632 3.835031 3.139752 0.000000 10 H 1.804970 3.091383 3.787529 2.237322 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 -1.503042 -0.504223 -0.020515 2 6 0 1.487476 -0.516198 0.052883 3 6 0 0.736205 0.573572 -0.039517 4 6 0 -0.723759 0.588447 0.006002 5 1 0 -2.598360 -0.457872 0.025530 6 1 0 2.564306 -0.495529 -0.042372 7 1 0 1.185587 1.549701 -0.263008 8 1 0 -1.096579 1.578649 0.339112 9 1 0 -1.121906 -1.512964 -0.207997 10 1 0 1.085670 -1.511577 0.155616 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5020888 5.9261856 4.6233545 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 70.7409449255 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000564 -0.000073 0.004723 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.510377635600E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0039 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 0.002290149 0.006746051 0.012545978 2 6 -0.008474091 -0.007722500 0.004185133 3 6 -0.000517776 0.007682771 0.015196767 4 6 0.009598248 -0.005283573 -0.027737403 5 1 -0.009228866 -0.000433258 -0.003129592 6 1 -0.000318728 -0.000510477 -0.002486700 7 1 -0.000491413 -0.000114906 -0.004512209 8 1 0.004572205 -0.005678135 0.011160723 9 1 0.002760328 0.006904900 -0.001530794 10 1 -0.000190055 -0.001590873 -0.003691903 ------------------------------------------------------------------- Cartesian Forces: Max 0.027737403 RMS 0.007980432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013315669 RMS 0.005273017 Search for a local minimum. Step number 6 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 4 6 5 ITU= 0 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90271. Iteration 1 RMS(Cart)= 0.05022560 RMS(Int)= 0.01902793 Iteration 2 RMS(Cart)= 0.01397860 RMS(Int)= 0.00048832 Iteration 3 RMS(Cart)= 0.00034878 RMS(Int)= 0.00043134 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53668 -0.01286 -0.01264 0.00000 -0.01264 2.52404 R2 2.07353 -0.00919 -0.03163 0.00000 -0.03163 2.04190 R3 2.06834 -0.00759 -0.02575 0.00000 -0.02575 2.04260 R4 2.50739 0.01332 0.01505 0.00000 0.01505 2.52244 R5 2.04323 0.00016 -0.00177 0.00000 -0.00177 2.04147 R6 2.03774 0.00168 0.00449 0.00000 0.00449 2.04223 R7 2.76042 0.01001 0.01366 0.00000 0.01366 2.77407 R8 2.07416 -0.00073 -0.00584 0.00000 -0.00584 2.06831 R9 2.09620 -0.00676 -0.02765 0.00000 -0.02765 2.06854 A1 2.14634 -0.00001 0.00132 0.00000 0.00153 2.14788 A2 2.15487 0.00020 0.00555 0.00000 0.00576 2.16064 A3 1.97548 0.00012 -0.00103 0.00000 -0.00081 1.97466 A4 2.14369 0.00064 0.00400 0.00000 0.00410 2.14779 A5 2.15771 0.00078 0.00262 0.00000 0.00272 2.16043 A6 1.97920 -0.00109 -0.00433 0.00000 -0.00423 1.97497 A7 2.17985 0.00243 0.00414 0.00000 0.00433 2.18418 A8 2.10922 -0.00165 -0.00625 0.00000 -0.00606 2.10316 A9 1.98941 -0.00044 0.00622 0.00000 0.00641 1.99582 A10 2.17891 0.00183 0.00399 0.00000 0.00523 2.18414 A11 2.13820 -0.00609 -0.03610 0.00000 -0.03486 2.10333 A12 1.93303 0.00609 0.06142 0.00000 0.06266 1.99569 D1 3.13045 0.00170 0.01059 0.00000 0.01097 3.14142 D2 0.28783 -0.00736 -0.29428 0.00000 -0.29467 -0.00683 D3 -0.14177 0.00473 0.13569 0.00000 0.13607 -0.00569 D4 -2.98438 -0.00433 -0.16918 0.00000 -0.16957 3.12923 D5 3.07779 0.00406 0.06321 0.00000 0.06323 3.14101 D6 0.04664 0.00014 -0.05450 0.00000 -0.05452 -0.00788 D7 0.01856 -0.00108 -0.02098 0.00000 -0.02096 -0.00240 D8 -3.01258 -0.00500 -0.13869 0.00000 -0.13871 3.13190 D9 -0.15269 -0.00512 -0.10077 0.00000 -0.10035 -0.25304 D10 2.72005 0.00127 0.17519 0.00000 0.17480 2.89485 D11 2.88514 -0.00152 0.00994 0.00000 0.01032 2.89546 D12 -0.52530 0.00487 0.28589 0.00000 0.28547 -0.23983 Item Value Threshold Converged? Maximum Force 0.013316 0.000450 NO RMS Force 0.005273 0.000300 NO Maximum Displacement 0.204549 0.001800 NO RMS Displacement 0.057718 0.001200 NO Predicted change in Energy=-4.533128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507474 -0.505529 0.094933 2 6 0 -1.507270 -0.508603 -0.040134 3 6 0 -0.733449 0.576479 0.034269 4 6 0 0.732931 0.574939 -0.034172 5 1 0 2.585875 -0.467958 0.038521 6 1 0 -2.585427 -0.468417 0.014689 7 1 0 -1.178846 1.569636 0.149164 8 1 0 1.177970 1.561233 -0.199615 9 1 0 1.125747 -1.501431 0.270425 10 1 0 -1.125045 -1.512053 -0.162228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.017770 0.000000 3 C 2.489208 1.334818 0.000000 4 C 1.335663 2.488493 1.467977 0.000000 5 H 1.080529 4.094102 3.479767 2.127515 0.000000 6 H 4.093856 1.080297 2.126502 3.478861 5.171357 7 H 3.394933 2.112528 1.094505 2.162852 4.282191 8 H 2.113489 3.394138 2.162861 1.094627 2.481233 9 H 1.080895 2.831066 2.798230 2.135040 1.803835 10 H 2.830085 1.080701 2.133993 2.797143 3.860228 6 7 8 9 10 6 H 0.000000 7 H 2.479962 0.000000 8 H 4.281187 2.382499 0.000000 9 H 3.860742 3.841524 3.098964 0.000000 10 H 1.803660 3.097849 3.840620 2.292023 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 -1.508695 -0.507240 -0.036719 2 6 0 1.508169 -0.507526 0.037243 3 6 0 0.732676 0.575469 -0.049189 4 6 0 -0.732014 0.576005 0.048980 5 1 0 -2.585741 -0.467999 0.040563 6 1 0 2.584981 -0.468995 -0.040434 7 1 0 1.175358 1.565264 -0.198455 8 1 0 -1.173902 1.566307 0.198129 9 1 0 -1.130308 -1.507389 -0.194382 10 1 0 1.128795 -1.507440 0.192686 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7684527 5.8388163 4.5780027 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 70.6937772813 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 Lowest energy guess from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000007 0.000476 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000488 0.000067 -0.004247 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.468091741090E-01 A.U. after 10 cycles NFock= 9 Conv=0.19D-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 -0.000322453 0.000537459 0.000184528 2 6 -0.000212227 -0.000323554 0.000008063 3 6 -0.000126355 0.000300870 0.000304204 4 6 0.000834238 -0.000566462 -0.000278009 5 1 -0.000124794 0.000040843 0.000079564 6 1 -0.000050372 -0.000004278 -0.000148402 7 1 0.000016535 0.000035742 0.000188286 8 1 -0.000008953 -0.000107134 -0.000194335 9 1 -0.000006897 0.000118666 -0.000087913 10 1 0.000001278 -0.000032152 -0.000055986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834238 RMS 0.000260150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810130 RMS 0.000197739 Search for a local minimum. Step number 7 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 6 5 7 ITU= 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03412 0.00631 0.02122 0.02377 0.02909 Eigenvalues --- 0.02944 0.03523 0.07833 0.15911 0.15977 Eigenvalues --- 0.16000 0.16000 0.16027 0.18177 0.21922 Eigenvalues --- 0.29233 0.34111 0.34330 0.35133 0.35909 Eigenvalues --- 0.35913 0.35957 0.56602 0.60660 RFO step: Lambda=-3.41206604D-02 EMin=-3.41165447D-02 I= 1 Eig= -3.41D-02 Dot1= 2.25D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.25D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.90D-04. Quartic linear search produced a step of -0.00163. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.16830848 RMS(Int)= 0.02635627 Iteration 2 RMS(Cart)= 0.03256155 RMS(Int)= 0.00412447 Iteration 3 RMS(Cart)= 0.00116540 RMS(Int)= 0.00408789 Iteration 4 RMS(Cart)= 0.00000282 RMS(Int)= 0.00408789 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00408789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52404 -0.00081 0.00000 -0.03305 -0.03305 2.49098 R2 2.04190 -0.00013 -0.00001 0.08961 0.08960 2.13151 R3 2.04260 -0.00012 0.00000 0.07056 0.07055 2.11315 R4 2.52244 0.00046 0.00000 -0.01080 -0.01080 2.51164 R5 2.04147 0.00004 0.00000 0.01387 0.01387 2.05534 R6 2.04223 0.00004 0.00000 -0.00996 -0.00996 2.03227 R7 2.77407 0.00038 0.00000 0.03884 0.03884 2.81291 R8 2.06831 0.00005 0.00000 0.03490 0.03490 2.10321 R9 2.06854 -0.00007 0.00000 0.10305 0.10304 2.17159 A1 2.14788 -0.00001 0.00000 0.01793 0.01643 2.16431 A2 2.16064 -0.00004 0.00000 -0.04224 -0.04373 2.11690 A3 1.97466 0.00006 0.00000 0.02476 0.02326 1.99792 A4 2.14779 0.00002 0.00000 0.00760 0.00749 2.15528 A5 2.16043 0.00000 0.00000 -0.01399 -0.01410 2.14634 A6 1.97497 -0.00002 0.00000 0.00635 0.00624 1.98121 A7 2.18418 -0.00002 0.00000 -0.08637 -0.08712 2.09706 A8 2.10316 0.00004 0.00000 0.08511 0.08425 2.18741 A9 1.99582 -0.00002 0.00000 0.00084 0.00017 1.99599 A10 2.18414 -0.00004 0.00000 -0.13265 -0.13652 2.04762 A11 2.10333 -0.00002 -0.00001 0.20300 0.19667 2.30000 A12 1.99569 0.00005 0.00001 -0.07128 -0.07418 1.92151 D1 3.14142 0.00010 0.00000 0.11850 0.12511 -3.01665 D2 -0.00683 0.00003 -0.00005 -0.06138 -0.06792 -0.07476 D3 -0.00569 0.00009 0.00002 0.22620 0.23271 0.22702 D4 3.12923 0.00002 -0.00003 0.04632 0.03968 -3.11427 D5 3.14101 0.00016 0.00001 0.10231 0.10325 -3.03892 D6 -0.00788 0.00009 -0.00001 0.02758 0.02664 0.01876 D7 -0.00240 -0.00001 0.00000 0.07316 0.07408 0.07169 D8 3.13190 -0.00008 -0.00002 -0.00157 -0.00252 3.12937 D9 -0.25304 -0.00026 -0.00002 -0.29952 -0.28981 -0.54286 D10 2.89485 -0.00020 0.00003 -0.13038 -0.13794 2.75691 D11 2.89546 -0.00020 0.00000 -0.22919 -0.22159 2.67387 D12 -0.23983 -0.00013 0.00005 -0.06004 -0.06972 -0.30955 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.464108 0.001800 NO RMS Displacement 0.167749 0.001200 NO Predicted change in Energy=-7.550809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416172 -0.506824 0.136827 2 6 0 -1.408115 -0.526616 -0.048473 3 6 0 -0.713098 0.597177 0.094915 4 6 0 0.757307 0.601641 -0.136627 5 1 0 2.540525 -0.594080 0.114980 6 1 0 -2.492815 -0.573767 0.016020 7 1 0 -1.146955 1.599184 0.310455 8 1 0 1.116483 1.667256 -0.373293 9 1 0 0.880152 -1.471222 0.318642 10 1 0 -0.949698 -1.474453 -0.267593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830428 0.000000 3 C 2.398826 1.329104 0.000000 4 C 1.318171 2.443314 1.488530 0.000000 5 H 1.127945 3.952597 3.464904 2.161694 0.000000 6 H 3.911426 1.087638 2.131836 3.459505 5.034354 7 H 3.321903 2.171649 1.112973 2.195721 4.294896 8 H 2.253145 3.360383 2.170635 1.149154 2.716606 9 H 1.118229 2.502642 2.620452 2.125822 1.888835 10 H 2.587895 1.075432 2.116374 2.690944 3.619817 6 7 8 9 10 6 H 0.000000 7 H 2.572887 0.000000 8 H 4.266237 2.365438 0.000000 9 H 3.503414 3.679215 3.222525 0.000000 10 H 1.809111 3.133734 3.761729 1.921466 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 -1.402358 -0.533020 -0.085395 2 6 0 1.423937 -0.511565 0.066013 3 6 0 0.713395 0.597074 -0.114457 4 6 0 -0.754134 0.593458 0.134672 5 1 0 -2.525208 -0.632707 -0.046272 6 1 0 2.508307 -0.548376 -0.009765 7 1 0 1.132228 1.594548 -0.375861 8 1 0 -1.123704 1.663489 0.332175 9 1 0 -0.856582 -1.497577 -0.234374 10 1 0 0.979918 -1.455064 0.329091 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1239601 6.4105579 4.8878782 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 71.0418319229 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.002163 0.002753 -0.005834 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.579886479797E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0044 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 0.036388272 -0.021235646 -0.006941326 2 6 -0.018212279 0.003147786 0.000305364 3 6 0.005842769 0.014532213 -0.012086124 4 6 -0.019545334 0.039719428 0.013028818 5 1 -0.023675375 0.000805559 0.000042312 6 1 0.003721026 -0.000470192 0.002392012 7 1 0.001725411 -0.013231248 -0.000857163 8 1 0.001755857 -0.032360900 0.003520729 9 1 0.012374873 0.013117322 0.001983444 10 1 -0.000375220 -0.004024321 -0.001388066 ------------------------------------------------------------------- Cartesian Forces: Max 0.039719428 RMS 0.015116852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030184688 RMS 0.012078352 Search for a local minimum. Step number 8 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 4 6 5 8 7 ITU= 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99012. Iteration 1 RMS(Cart)= 0.14661233 RMS(Int)= 0.01610821 Iteration 2 RMS(Cart)= 0.02504249 RMS(Int)= 0.00038748 Iteration 3 RMS(Cart)= 0.00046563 RMS(Int)= 0.00003961 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49098 0.01767 0.03273 0.00000 0.03273 2.52371 R2 2.13151 -0.02366 -0.08872 0.00000 -0.08872 2.04279 R3 2.11315 -0.01692 -0.06986 0.00000 -0.06986 2.04329 R4 2.51164 0.00877 0.01069 0.00000 0.01069 2.52233 R5 2.05534 -0.00355 -0.01373 0.00000 -0.01373 2.04160 R6 2.03227 0.00367 0.00986 0.00000 0.00986 2.04213 R7 2.81291 0.00540 -0.03846 0.00000 -0.03846 2.77446 R8 2.10321 -0.01275 -0.03455 0.00000 -0.03455 2.06866 R9 2.17159 -0.03018 -0.10202 0.00000 -0.10202 2.06956 A1 2.16431 -0.00223 -0.01627 0.00000 -0.01625 2.14805 A2 2.11690 0.00665 0.04330 0.00000 0.04332 2.16022 A3 1.99792 -0.00413 -0.02303 0.00000 -0.02301 1.97491 A4 2.15528 -0.00115 -0.00742 0.00000 -0.00742 2.14786 A5 2.14634 0.00272 0.01396 0.00000 0.01396 2.16029 A6 1.98121 -0.00153 -0.00618 0.00000 -0.00618 1.97503 A7 2.09706 0.02047 0.08626 0.00000 0.08627 2.18333 A8 2.18741 -0.01419 -0.08341 0.00000 -0.08341 2.10400 A9 1.99599 -0.00611 -0.00017 0.00000 -0.00016 1.99583 A10 2.04762 0.02926 0.13518 0.00000 0.13522 2.18284 A11 2.30000 -0.02730 -0.19473 0.00000 -0.19468 2.10532 A12 1.92151 -0.00106 0.07345 0.00000 0.07349 1.99500 D1 -3.01665 -0.00406 -0.12387 0.00000 -0.12395 -3.14060 D2 -0.07476 0.00320 0.06725 0.00000 0.06733 -0.00743 D3 0.22702 -0.00749 -0.23041 0.00000 -0.23049 -0.00347 D4 -3.11427 -0.00024 -0.03929 0.00000 -0.03921 3.12970 D5 -3.03892 -0.00348 -0.10223 0.00000 -0.10224 -3.14116 D6 0.01876 -0.00114 -0.02638 0.00000 -0.02637 -0.00761 D7 0.07169 -0.00172 -0.07335 0.00000 -0.07336 -0.00167 D8 3.12937 0.00062 0.00250 0.00000 0.00251 3.13188 D9 -0.54286 0.00041 0.28695 0.00000 0.28686 -0.25599 D10 2.75691 -0.00147 0.13658 0.00000 0.13665 2.89356 D11 2.67387 -0.00113 0.21940 0.00000 0.21933 2.89320 D12 -0.30955 -0.00302 0.06903 0.00000 0.06911 -0.24043 Item Value Threshold Converged? Maximum Force 0.030185 0.000450 NO RMS Force 0.012078 0.000300 NO Maximum Displacement 0.458797 0.001800 NO RMS Displacement 0.166040 0.001200 NO Predicted change in Energy=-1.971706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506452 -0.505633 0.096446 2 6 0 -1.506171 -0.508798 -0.041975 3 6 0 -0.733345 0.576773 0.034590 4 6 0 0.733234 0.575418 -0.033928 5 1 0 2.585427 -0.469339 0.041201 6 1 0 -2.584483 -0.469657 0.011967 7 1 0 -1.178889 1.569919 0.150748 8 1 0 1.177700 1.562653 -0.198864 9 1 0 1.122937 -1.501406 0.271040 10 1 0 -1.122902 -1.511634 -0.165373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.015803 0.000000 3 C 2.488398 1.334761 0.000000 4 C 1.335490 2.488077 1.468180 0.000000 5 H 1.080997 4.092633 3.479747 2.127857 0.000000 6 H 4.091966 1.080370 2.126556 3.478726 5.169993 7 H 3.394396 2.113131 1.094687 2.163181 4.282598 8 H 2.114969 3.393919 2.162996 1.095165 2.483610 9 H 1.081264 2.827624 2.796519 2.134964 1.804679 10 H 2.827383 1.080649 2.133819 2.796123 3.857558 6 7 8 9 10 6 H 0.000000 7 H 2.480892 0.000000 8 H 4.281209 2.382392 0.000000 9 H 3.857018 3.840040 3.100366 0.000000 10 H 1.803714 3.098231 3.839939 2.287871 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 -1.507618 -0.507550 -0.037176 2 6 0 1.507261 -0.507663 0.037498 3 6 0 0.732561 0.575762 -0.049777 4 6 0 -0.732240 0.576315 0.049774 5 1 0 -2.585196 -0.469742 0.039966 6 1 0 2.584175 -0.470026 -0.040210 7 1 0 1.175156 1.565637 -0.200098 8 1 0 -1.173505 1.567422 0.199376 9 1 0 -1.127490 -1.507424 -0.194929 10 1 0 1.127083 -1.507053 0.193980 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7479169 5.8445261 4.5808511 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 70.6966998915 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 Lowest energy guess from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000022 -0.000042 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.002146 -0.002729 0.005792 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.468080666341E-01 A.U. after 9 cycles NFock= 8 Conv=0.31D-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 0.000038836 0.000380576 0.000094028 2 6 -0.000366478 -0.000278912 0.000004040 3 6 -0.000033080 0.000432329 0.000194643 4 6 0.000633458 -0.000194846 -0.000136229 5 1 -0.000372899 0.000023373 0.000091740 6 1 -0.000013125 -0.000008913 -0.000123868 7 1 0.000031950 -0.000101825 0.000186842 8 1 -0.000014024 -0.000463848 -0.000171775 9 1 0.000101526 0.000278719 -0.000074419 10 1 -0.000006163 -0.000066654 -0.000065002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633458 RMS 0.000231516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676369 RMS 0.000225162 Search for a local minimum. Step number 9 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 6 5 8 7 9 ITU= 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00481 0.01929 0.02279 0.02678 0.02940 Eigenvalues --- 0.02996 0.03543 0.13588 0.15782 0.15980 Eigenvalues --- 0.15998 0.16004 0.16036 0.19686 0.21731 Eigenvalues --- 0.25890 0.34263 0.35034 0.35668 0.35910 Eigenvalues --- 0.35948 0.36010 0.55286 0.59635 RFO step: Lambda=-4.85584458D-03 EMin=-4.81213947D-03 I= 1 Eig= -4.81D-03 Dot1= 2.76D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.76D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.90D-06. Quartic linear search produced a step of -0.00132. Iteration 1 RMS(Cart)= 0.11764540 RMS(Int)= 0.03471604 Iteration 2 RMS(Cart)= 0.05450138 RMS(Int)= 0.00123996 Iteration 3 RMS(Cart)= 0.00173853 RMS(Int)= 0.00016397 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00016397 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52371 -0.00068 0.00000 -0.00294 -0.00294 2.52077 R2 2.04279 -0.00038 0.00000 0.00289 0.00289 2.04568 R3 2.04329 -0.00030 0.00000 0.00310 0.00310 2.04639 R4 2.52233 0.00052 0.00000 0.01565 0.01565 2.53799 R5 2.04160 0.00001 0.00000 0.00231 0.00231 2.04391 R6 2.04213 0.00007 0.00000 0.00190 0.00190 2.04403 R7 2.77446 0.00040 0.00000 0.03421 0.03421 2.80867 R8 2.06866 -0.00009 0.00000 0.00191 0.00191 2.07057 R9 2.06956 -0.00040 0.00000 0.00518 0.00518 2.07474 A1 2.14805 -0.00003 0.00000 0.00110 0.00092 2.14898 A2 2.16022 0.00001 0.00000 0.00015 -0.00003 2.16019 A3 1.97491 0.00002 0.00000 -0.00138 -0.00156 1.97335 A4 2.14786 0.00001 0.00000 0.00074 0.00025 2.14811 A5 2.16029 0.00002 0.00000 0.00448 0.00400 2.16429 A6 1.97503 -0.00003 0.00000 -0.00532 -0.00581 1.96922 A7 2.18333 0.00016 0.00000 0.01161 0.01145 2.19477 A8 2.10400 -0.00009 0.00000 -0.00386 -0.00402 2.09998 A9 1.99583 -0.00007 0.00000 -0.00797 -0.00813 1.98770 A10 2.18284 0.00022 0.00000 0.00732 0.00729 2.19012 A11 2.10532 -0.00029 0.00000 0.00139 0.00135 2.10667 A12 1.99500 0.00007 0.00000 -0.00861 -0.00864 1.98636 D1 -3.14060 0.00008 0.00000 0.00857 0.00855 -3.13205 D2 -0.00743 0.00005 0.00000 0.02488 0.02489 0.01746 D3 -0.00347 0.00003 0.00000 -0.02894 -0.02895 -0.03242 D4 3.12970 0.00001 0.00000 -0.01263 -0.01261 3.11709 D5 -3.14116 0.00013 0.00000 0.04399 0.04399 -3.09717 D6 -0.00761 0.00008 0.00000 0.00855 0.00853 0.00092 D7 -0.00167 -0.00003 0.00000 -0.01824 -0.01822 -0.01989 D8 3.13188 -0.00007 0.00000 -0.05368 -0.05368 3.07820 D9 -0.25599 -0.00024 0.00000 -0.30477 -0.30477 -0.56076 D10 2.89356 -0.00021 0.00000 -0.32020 -0.32017 2.57339 D11 2.89320 -0.00019 0.00000 -0.27128 -0.27131 2.62189 D12 -0.24043 -0.00017 0.00000 -0.28671 -0.28670 -0.52714 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.468998 0.001800 NO RMS Displacement 0.170379 0.001200 NO Predicted change in Energy=-1.140541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547517 -0.490521 0.151406 2 6 0 -1.547298 -0.503085 -0.090541 3 6 0 -0.734350 0.548972 0.099354 4 6 0 0.741743 0.548293 -0.074376 5 1 0 2.621142 -0.445926 0.020238 6 1 0 -2.622583 -0.443913 0.009970 7 1 0 -1.148747 1.526397 0.370409 8 1 0 1.147120 1.506202 -0.425768 9 1 0 1.204468 -1.449730 0.518716 10 1 0 -1.209053 -1.478395 -0.413556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.104284 0.000000 3 C 2.508022 1.343044 0.000000 4 C 1.333935 2.519001 1.486282 0.000000 5 H 1.082526 4.170304 3.500772 2.128276 0.000000 6 H 4.172759 1.081592 2.135236 3.508601 5.243735 7 H 3.374279 2.118989 1.095699 2.174506 4.269044 8 H 2.116684 3.377796 2.175310 1.097906 2.486456 9 H 1.082904 2.973138 2.815971 2.134940 1.806396 10 H 2.982240 1.081656 2.144443 2.833393 3.990560 6 7 8 9 10 6 H 0.000000 7 H 2.486811 0.000000 8 H 4.266554 2.430085 0.000000 9 H 3.989588 3.796966 3.103687 0.000000 10 H 1.802109 3.105964 3.802568 2.587478 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 -1.547923 -0.492257 -0.071499 2 6 0 1.553068 -0.490672 0.071429 3 6 0 0.730717 0.554681 -0.114967 4 6 0 -0.739059 0.553517 0.105919 5 1 0 -2.616961 -0.447922 0.092991 6 1 0 2.624374 -0.430597 -0.064717 7 1 0 1.132750 1.527195 -0.420159 8 1 0 -1.136417 1.517642 0.449383 9 1 0 -1.213365 -1.458205 -0.428846 10 1 0 1.228801 -1.459727 0.426059 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3387318 5.5365273 4.4878477 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 70.3497674729 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000305 -0.001950 -0.001161 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.471925260922E-01 A.U. after 13 cycles NFock= 12 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 -0.001509566 0.000362051 0.003040429 2 6 0.008852620 0.009348366 -0.002360071 3 6 0.003072312 -0.008042063 -0.003196816 4 6 -0.010983681 -0.000442748 -0.001108071 5 1 -0.001255000 -0.000124505 -0.000499042 6 1 0.001264558 0.000242145 0.001380898 7 1 0.001158907 -0.001357289 0.001100594 8 1 -0.001396536 -0.001611748 0.000857238 9 1 -0.000159803 0.000819096 -0.001283700 10 1 0.000956189 0.000806694 0.002068542 ------------------------------------------------------------------- Cartesian Forces: Max 0.010983681 RMS 0.003708798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015316905 RMS 0.004057355 Search for a local minimum. Step number 10 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 4 6 5 8 7 10 9 ITU= 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77491. Iteration 1 RMS(Cart)= 0.11764706 RMS(Int)= 0.01264971 Iteration 2 RMS(Cart)= 0.01838820 RMS(Int)= 0.00016621 Iteration 3 RMS(Cart)= 0.00025660 RMS(Int)= 0.00002856 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52077 -0.00238 0.00228 0.00000 0.00228 2.52305 R2 2.04568 -0.00119 -0.00224 0.00000 -0.00224 2.04344 R3 2.04639 -0.00111 -0.00240 0.00000 -0.00240 2.04399 R4 2.53799 -0.01500 -0.01213 0.00000 -0.01213 2.52586 R5 2.04391 -0.00112 -0.00179 0.00000 -0.00179 2.04212 R6 2.04403 -0.00105 -0.00147 0.00000 -0.00147 2.04256 R7 2.80867 -0.01532 -0.02651 0.00000 -0.02651 2.78216 R8 2.07057 -0.00138 -0.00148 0.00000 -0.00148 2.06909 R9 2.07474 -0.00220 -0.00401 0.00000 -0.00401 2.07073 A1 2.14898 0.00013 -0.00072 0.00000 -0.00069 2.14829 A2 2.16019 -0.00046 0.00002 0.00000 0.00005 2.16024 A3 1.97335 0.00037 0.00121 0.00000 0.00124 1.97459 A4 2.14811 -0.00008 -0.00020 0.00000 -0.00011 2.14800 A5 2.16429 -0.00103 -0.00310 0.00000 -0.00301 2.16128 A6 1.96922 0.00124 0.00450 0.00000 0.00458 1.97381 A7 2.19477 -0.00463 -0.00887 0.00000 -0.00884 2.18593 A8 2.09998 0.00289 0.00312 0.00000 0.00314 2.10313 A9 1.98770 0.00177 0.00630 0.00000 0.00633 1.99403 A10 2.19012 -0.00341 -0.00565 0.00000 -0.00564 2.18448 A11 2.10667 0.00239 -0.00105 0.00000 -0.00104 2.10563 A12 1.98636 0.00103 0.00669 0.00000 0.00670 1.99306 D1 -3.13205 -0.00036 -0.00663 0.00000 -0.00662 -3.13867 D2 0.01746 -0.00073 -0.01929 0.00000 -0.01929 -0.00183 D3 -0.03242 0.00101 0.02244 0.00000 0.02244 -0.00998 D4 3.11709 0.00064 0.00977 0.00000 0.00977 3.12686 D5 -3.09717 -0.00168 -0.03409 0.00000 -0.03409 -3.13126 D6 0.00092 -0.00062 -0.00661 0.00000 -0.00661 -0.00568 D7 -0.01989 0.00103 0.01412 0.00000 0.01412 -0.00578 D8 3.07820 0.00209 0.04160 0.00000 0.04160 3.11980 D9 -0.56076 0.00026 0.23617 0.00000 0.23617 -0.32459 D10 2.57339 0.00062 0.24810 0.00000 0.24810 2.82149 D11 2.62189 -0.00077 0.21024 0.00000 0.21025 2.83214 D12 -0.52714 -0.00041 0.22217 0.00000 0.22217 -0.30497 Item Value Threshold Converged? Maximum Force 0.015317 0.000450 NO RMS Force 0.004057 0.000300 NO Maximum Displacement 0.362136 0.001800 NO RMS Displacement 0.132395 0.001200 NO Predicted change in Energy=-6.326903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514440 -0.502819 0.108620 2 6 0 -1.514318 -0.508104 -0.052580 3 6 0 -0.733893 0.572193 0.049709 4 6 0 0.735406 0.570754 -0.043516 5 1 0 2.592647 -0.464933 0.035592 6 1 0 -2.592165 -0.465196 0.012218 7 1 0 -1.173892 1.563261 0.201447 8 1 0 1.173162 1.553541 -0.251453 9 1 0 1.137851 -1.492818 0.327738 10 1 0 -1.139279 -1.507584 -0.221922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.033050 0.000000 3 C 2.492815 1.336626 0.000000 4 C 1.335140 2.495050 1.472254 0.000000 5 H 1.081341 4.108139 3.484495 2.127969 0.000000 6 H 4.107909 1.080645 2.128557 3.485546 5.184865 7 H 3.391818 2.114468 1.094915 2.165755 4.281109 8 H 2.115358 3.393005 2.165780 1.095782 2.484265 9 H 1.081633 2.854523 2.800892 2.134976 1.805084 10 H 2.856753 1.080875 2.136257 2.804597 3.883389 6 7 8 9 10 6 H 0.000000 7 H 2.482327 0.000000 8 H 4.280481 2.390372 0.000000 9 H 3.881826 3.834021 3.101131 0.000000 10 H 1.803405 3.100086 3.836502 2.342576 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 -1.515286 -0.505213 -0.045578 2 6 0 1.516386 -0.504562 0.045840 3 6 0 0.732488 0.572412 -0.064616 4 6 0 -0.734272 0.572258 0.062463 5 1 0 -2.591571 -0.466284 0.051344 6 1 0 2.592401 -0.462522 -0.044811 7 1 0 1.167660 1.559795 -0.250462 8 1 0 -1.168328 1.559513 0.256526 9 1 0 -1.142629 -1.499990 -0.249231 10 1 0 1.146572 -1.499884 0.247985 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8444614 5.7828437 4.5600293 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 70.6222662174 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 Lowest energy guess from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000254 -0.000326 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000264 0.001732 0.000836 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.467757873126E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 -0.000360441 0.000261728 0.000747046 2 6 0.001728849 0.001848476 -0.000689519 3 6 0.000870584 -0.001609441 -0.000293619 4 6 -0.002131547 -0.000139610 -0.000437709 5 1 -0.000565317 0.000010500 -0.000058678 6 1 0.000266354 0.000096145 0.000218263 7 1 0.000271495 -0.000374435 0.000430759 8 1 -0.000326553 -0.000756957 0.000015358 9 1 0.000077956 0.000448210 -0.000295071 10 1 0.000168620 0.000215384 0.000363169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131547 RMS 0.000771530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003297254 RMS 0.000872272 Search for a local minimum. Step number 11 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 6 5 8 7 10 9 11 ITU= 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -29.27683 0.00277 0.02199 0.02295 0.02724 Eigenvalues --- 0.02947 0.03039 0.04634 0.13884 0.15973 Eigenvalues --- 0.15996 0.16002 0.16052 0.16119 0.21892 Eigenvalues --- 0.22671 0.34060 0.34796 0.35198 0.35907 Eigenvalues --- 0.35929 0.35982 0.48697 0.58863 RFO step: Lambda=-2.92768332D+01 EMin=-2.92768324D+01 I= 1 Eig= -2.93D+01 Dot1= 2.99D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.99D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.56D-04. Quartic linear search produced a step of 0.01914. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.17764025 RMS(Int)= 0.04631282 Iteration 2 RMS(Cart)= 0.07719402 RMS(Int)= 0.00101851 Iteration 3 RMS(Cart)= 0.00150636 RMS(Int)= 0.00025136 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00025136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52305 -0.00103 -0.00001 -0.01678 -0.01679 2.50626 R2 2.04344 -0.00056 0.00001 -0.08944 -0.08943 1.95401 R3 2.04399 -0.00050 0.00001 -0.07533 -0.07532 1.96867 R4 2.52586 -0.00300 0.00007 -0.35714 -0.35707 2.16879 R5 2.04212 -0.00025 0.00001 -0.03650 -0.03649 2.00563 R6 2.04256 -0.00020 0.00001 -0.02056 -0.02055 2.02201 R7 2.78216 -0.00330 0.00015 -0.40534 -0.40519 2.37697 R8 2.06909 -0.00039 0.00001 -0.05796 -0.05795 2.01114 R9 2.07073 -0.00081 0.00002 -0.12833 -0.12831 1.94242 A1 2.14829 0.00000 0.00000 -0.00004 -0.00017 2.14812 A2 2.16024 -0.00009 0.00000 -0.00265 -0.00279 2.15746 A3 1.97459 0.00009 -0.00001 0.00301 0.00286 1.97745 A4 2.14800 -0.00003 0.00000 -0.00425 -0.00505 2.14295 A5 2.16128 -0.00022 0.00002 -0.02350 -0.02429 2.13699 A6 1.97381 0.00025 -0.00002 0.02872 0.02789 2.00170 A7 2.18593 -0.00095 0.00005 -0.09479 -0.09488 2.09105 A8 2.10313 0.00058 -0.00002 0.04806 0.04790 2.15103 A9 1.99403 0.00038 -0.00003 0.04713 0.04695 2.04098 A10 2.18448 -0.00063 0.00003 -0.04925 -0.04923 2.13526 A11 2.10563 0.00031 0.00001 -0.00226 -0.00226 2.10337 A12 1.99306 0.00032 -0.00004 0.05153 0.05149 2.04456 D1 -3.13867 -0.00001 0.00004 -0.02115 -0.02108 3.12344 D2 -0.00183 -0.00014 0.00011 -0.01616 -0.01608 -0.01791 D3 -0.00998 0.00023 -0.00012 0.01203 0.01193 0.00195 D4 3.12686 0.00010 -0.00005 0.01702 0.01693 -3.13940 D5 -3.13126 -0.00028 0.00019 -0.05591 -0.05575 3.09617 D6 -0.00568 -0.00009 0.00004 -0.02207 -0.02196 -0.02764 D7 -0.00578 0.00019 -0.00008 0.02334 0.02319 0.01741 D8 3.11980 0.00038 -0.00023 0.05717 0.05698 -3.10640 D9 -0.32459 -0.00019 -0.00131 -0.00896 -0.01031 -0.33490 D10 2.82149 -0.00006 -0.00138 -0.01356 -0.01503 2.80646 D11 2.83214 -0.00037 -0.00117 -0.04104 -0.04212 2.79002 D12 -0.30497 -0.00024 -0.00124 -0.04564 -0.04685 -0.35182 Item Value Threshold Converged? Maximum Force 0.003297 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.711157 0.001800 NO RMS Displacement 0.246308 0.001200 NO Predicted change in Energy=-5.271939D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304134 -0.528117 0.111049 2 6 0 -1.252925 -0.419131 -0.061340 3 6 0 -0.675522 0.567921 0.036053 4 6 0 0.579051 0.569976 -0.054486 5 1 0 2.334364 -0.542604 0.023832 6 1 0 -2.306852 -0.481483 0.047191 7 1 0 -1.147320 1.504310 0.218281 8 1 0 1.032545 1.468008 -0.265267 9 1 0 0.895434 -1.462447 0.323855 10 1 0 -0.762951 -1.358137 -0.213316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.565180 0.000000 3 C 2.264059 1.147672 0.000000 4 C 1.326256 2.081950 1.257837 0.000000 5 H 1.034016 3.590424 3.208244 2.079686 0.000000 6 H 3.611852 1.061333 1.939745 3.073165 4.641677 7 H 3.186202 1.946527 1.064249 1.981852 4.043488 8 H 2.049363 2.970901 1.954084 1.027885 2.412648 9 H 1.041776 2.419159 2.583240 2.091407 1.733968 10 H 2.250998 1.070002 1.944101 2.354531 3.211650 6 7 8 9 10 6 H 0.000000 7 H 2.305898 0.000000 8 H 3.879397 2.233147 0.000000 9 H 3.360576 3.603559 2.992229 0.000000 10 H 1.794440 2.920209 3.348672 1.746331 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 -1.353582 -0.428849 -0.054953 2 6 0 1.207095 -0.528025 0.060153 3 6 0 0.711087 0.500182 -0.057813 4 6 0 -0.536537 0.609631 0.058854 5 1 0 -2.379137 -0.354680 0.054248 6 1 0 2.249408 -0.681372 -0.068291 7 1 0 1.254208 1.387823 -0.280837 8 1 0 -0.909172 1.548495 0.249182 9 1 0 -1.028621 -1.400198 -0.245162 10 1 0 0.644934 -1.417705 0.253415 --------------------------------------------------------------------- Rotational constants (GHZ): 22.5758979 7.8795812 5.9000248 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 74.8748420694 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 0.004083 0.003231 0.038192 Ang= 4.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.193510916868 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0143 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 0.033753195 -0.009512342 0.001209920 2 6 -0.255584528 -0.366528820 -0.032047019 3 6 -0.052801745 0.354027125 0.054101498 4 6 0.273346086 0.014867804 -0.016389813 5 1 0.027253052 -0.001296675 -0.001545977 6 1 -0.024985882 -0.013411464 -0.001371631 7 1 -0.019004348 0.035451076 0.005746563 8 1 0.030676853 0.039961741 -0.009965910 9 1 -0.005756842 -0.023554454 0.006786718 10 1 -0.006895841 -0.030003990 -0.006524349 ------------------------------------------------------------------- Cartesian Forces: Max 0.366528820 RMS 0.117707057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.500587544 RMS 0.110298435 Search for a local minimum. Step number 12 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 4 6 5 8 7 10 9 12 11 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98536. Iteration 1 RMS(Cart)= 0.16915582 RMS(Int)= 0.04375088 Iteration 2 RMS(Cart)= 0.07824259 RMS(Int)= 0.00052770 Iteration 3 RMS(Cart)= 0.00101736 RMS(Int)= 0.00000363 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50626 0.05946 0.01654 0.00000 0.01654 2.52280 R2 1.95401 0.02730 0.08812 0.00000 0.08812 2.04213 R3 1.96867 0.02477 0.07422 0.00000 0.07422 2.04289 R4 2.16879 0.50059 0.35184 0.00000 0.35184 2.52063 R5 2.00563 0.02546 0.03596 0.00000 0.03596 2.04159 R6 2.02201 0.02410 0.02025 0.00000 0.02025 2.04226 R7 2.37697 0.35981 0.39926 0.00000 0.39926 2.77623 R8 2.01114 0.04060 0.05710 0.00000 0.05710 2.06824 R9 1.94242 0.05049 0.12643 0.00000 0.12643 2.06885 A1 2.14812 -0.00137 0.00017 0.00000 0.00017 2.14829 A2 2.15746 0.00483 0.00274 0.00000 0.00275 2.16021 A3 1.97745 -0.00342 -0.00282 0.00000 -0.00282 1.97463 A4 2.14295 0.00321 0.00498 0.00000 0.00499 2.14794 A5 2.13699 0.01880 0.02393 0.00000 0.02394 2.16093 A6 2.00170 -0.02172 -0.02748 0.00000 -0.02747 1.97423 A7 2.09105 0.06921 0.09349 0.00000 0.09350 2.18454 A8 2.15103 -0.03557 -0.04720 0.00000 -0.04720 2.10383 A9 2.04098 -0.03358 -0.04627 0.00000 -0.04626 1.99472 A10 2.13526 0.04311 0.04851 0.00000 0.04851 2.18376 A11 2.10337 -0.03066 0.00222 0.00000 0.00222 2.10560 A12 2.04456 -0.01245 -0.05074 0.00000 -0.05074 1.99382 D1 3.12344 0.00160 0.02077 0.00000 0.02077 -3.13898 D2 -0.01791 -0.00064 0.01584 0.00000 0.01584 -0.00207 D3 0.00195 -0.00030 -0.01175 0.00000 -0.01176 -0.00981 D4 -3.13940 -0.00254 -0.01668 0.00000 -0.01668 3.12711 D5 3.09617 0.00394 0.05494 0.00000 0.05494 -3.13208 D6 -0.02764 0.00040 0.02164 0.00000 0.02164 -0.00601 D7 0.01741 -0.00126 -0.02285 0.00000 -0.02284 -0.00544 D8 -3.10640 -0.00479 -0.05615 0.00000 -0.05615 3.12063 D9 -0.33490 -0.00527 0.01016 0.00000 0.01016 -0.32474 D10 2.80646 -0.00310 0.01481 0.00000 0.01481 2.82127 D11 2.79002 -0.00206 0.04151 0.00000 0.04150 2.83152 D12 -0.35182 0.00011 0.04616 0.00000 0.04616 -0.30566 Item Value Threshold Converged? Maximum Force 0.500588 0.000450 NO RMS Force 0.110298 0.000300 NO Maximum Displacement 0.702361 0.001800 NO RMS Displacement 0.242663 0.001200 NO Predicted change in Energy=-2.888361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510975 -0.504245 0.108918 2 6 0 -1.510684 -0.505809 -0.052993 3 6 0 -0.732617 0.572759 0.049402 4 6 0 0.733554 0.570290 -0.043536 5 1 0 2.588541 -0.467959 0.035864 6 1 0 -2.588250 -0.463667 0.012260 7 1 0 -1.172405 1.563362 0.201544 8 1 0 1.172360 1.551508 -0.251434 9 1 0 1.133108 -1.493158 0.327859 10 1 0 -1.134625 -1.504785 -0.222030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.025994 0.000000 3 C 2.489414 1.333859 0.000000 4 C 1.335010 2.488911 1.469115 0.000000 5 H 1.080648 4.100362 3.480426 2.127262 0.000000 6 H 4.100565 1.080362 2.125778 3.479448 5.176846 7 H 3.388821 2.112034 1.094466 2.163084 4.277666 8 H 2.114387 3.386835 2.162727 1.094788 2.483215 9 H 1.081049 2.847726 2.797585 2.134337 1.804045 10 H 2.847772 1.080716 2.133418 2.797836 3.873432 6 7 8 9 10 6 H 0.000000 7 H 2.479777 0.000000 8 H 4.274652 2.388148 0.000000 9 H 3.874010 3.830621 3.099534 0.000000 10 H 1.803287 3.097478 3.829356 2.333479 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 -1.512714 -0.504385 -0.045722 2 6 0 1.511888 -0.504845 0.046042 3 6 0 0.732058 0.571640 -0.064522 4 6 0 -0.731561 0.572812 0.062434 5 1 0 -2.588280 -0.465319 0.051403 6 1 0 2.587665 -0.465317 -0.045198 7 1 0 1.168566 1.557832 -0.250913 8 1 0 -1.165056 1.559213 0.256489 9 1 0 -1.140401 -1.498690 -0.249213 10 1 0 1.139481 -1.499056 0.248043 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8625561 5.8081382 4.5766508 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 70.6780224534 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 Lowest energy guess from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000039 0.000405 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999272 -0.004044 -0.003192 -0.037789 Ang= -4.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.467552812983E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 -0.000084933 0.000147132 0.000723111 2 6 -0.000684027 -0.001086188 -0.000883496 3 6 0.000967366 0.001170731 0.000114544 4 6 -0.000129090 -0.000099928 -0.000525763 5 1 -0.000181129 0.000010550 -0.000070820 6 1 -0.000057514 -0.000045888 0.000185371 7 1 0.000059094 0.000072078 0.000479943 8 1 0.000026570 -0.000219738 -0.000100890 9 1 -0.000009764 0.000136821 -0.000207532 10 1 0.000093428 -0.000085570 0.000285531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170731 RMS 0.000452327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394328 RMS 0.000317799 Search for a local minimum. Step number 13 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 6 5 8 7 10 9 12 11 13 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.02202 0.02333 0.02783 0.02952 Eigenvalues --- 0.03043 0.06654 0.13630 0.15752 0.15995 Eigenvalues --- 0.16005 0.16067 0.16205 0.21626 0.22419 Eigenvalues --- 0.33459 0.34471 0.35187 0.35906 0.35928 Eigenvalues --- 0.36050 0.44262 0.58918 0.86681 RFO step: Lambda=-3.99905564D-04 EMin= 7.13977593D-06 Quartic linear search produced a step of -0.04384. Iteration 1 RMS(Cart)= 0.11244949 RMS(Int)= 0.10140454 Iteration 2 RMS(Cart)= 0.10996898 RMS(Int)= 0.03190743 Iteration 3 RMS(Cart)= 0.05115881 RMS(Int)= 0.00100634 Iteration 4 RMS(Cart)= 0.00138781 RMS(Int)= 0.00011390 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00011390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52280 -0.00035 0.00001 -0.00559 -0.00558 2.51723 R2 2.04213 -0.00018 0.00006 0.00572 0.00578 2.04791 R3 2.04289 -0.00016 0.00005 0.00490 0.00495 2.04783 R4 2.52063 0.00139 0.00023 -0.00821 -0.00798 2.51265 R5 2.04159 0.00007 0.00002 0.00085 0.00088 2.04247 R6 2.04226 0.00007 0.00001 -0.00063 -0.00062 2.04164 R7 2.77623 -0.00037 0.00026 0.00629 0.00655 2.78278 R8 2.06824 0.00011 0.00004 0.00116 0.00120 2.06944 R9 2.06885 -0.00017 0.00008 0.00606 0.00615 2.07500 A1 2.14829 0.00000 0.00000 0.00258 0.00249 2.15078 A2 2.16021 -0.00006 0.00000 -0.00428 -0.00437 2.15583 A3 1.97463 0.00006 0.00000 0.00145 0.00136 1.97599 A4 2.14794 0.00007 0.00000 0.00103 0.00074 2.14868 A5 2.16093 -0.00009 0.00002 -0.00022 -0.00049 2.16044 A6 1.97423 0.00002 -0.00002 -0.00135 -0.00165 1.97257 A7 2.18454 -0.00043 0.00006 -0.00737 -0.00750 2.17705 A8 2.10383 0.00030 -0.00003 0.00957 0.00934 2.11317 A9 1.99472 0.00013 -0.00003 -0.00265 -0.00287 1.99185 A10 2.18376 -0.00033 0.00003 -0.01156 -0.01154 2.17222 A11 2.10560 0.00005 0.00000 0.02091 0.02090 2.12650 A12 1.99382 0.00028 -0.00003 -0.00939 -0.00944 1.98438 D1 -3.13898 0.00000 0.00001 0.01934 0.01939 -3.11959 D2 -0.00207 -0.00014 0.00001 0.00908 0.00905 0.00698 D3 -0.00981 0.00022 -0.00001 -0.00736 -0.00732 -0.01713 D4 3.12711 0.00008 -0.00001 -0.01762 -0.01767 3.10944 D5 -3.13208 -0.00024 0.00004 0.03971 0.03980 -3.09227 D6 -0.00601 -0.00008 0.00001 0.00151 0.00145 -0.00455 D7 -0.00544 0.00017 -0.00001 -0.00802 -0.00797 -0.01341 D8 3.12063 0.00034 -0.00004 -0.04623 -0.04632 3.07431 D9 -0.32474 -0.00021 0.00001 -0.51160 -0.51148 -0.83622 D10 2.82127 -0.00008 0.00001 -0.50200 -0.50196 2.31931 D11 2.83152 -0.00037 0.00003 -0.47560 -0.47560 2.35592 D12 -0.30566 -0.00024 0.00003 -0.46599 -0.46607 -0.77173 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.730941 0.001800 NO RMS Displacement 0.267933 0.001200 NO Predicted change in Energy=-3.923276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549382 -0.475812 0.203367 2 6 0 -1.544927 -0.482350 -0.143506 3 6 0 -0.722359 0.523104 0.140010 4 6 0 0.726929 0.520592 -0.120869 5 1 0 2.617039 -0.448282 0.019609 6 1 0 -2.612479 -0.435496 0.018733 7 1 0 -1.100795 1.463173 0.555103 8 1 0 1.089658 1.436664 -0.605567 9 1 0 1.225885 -1.378714 0.707799 10 1 0 -1.228375 -1.404583 -0.608827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.113697 0.000000 3 C 2.482469 1.329637 0.000000 4 C 1.332058 2.483493 1.472583 0.000000 5 H 1.083705 4.165300 3.479894 2.128606 0.000000 6 H 4.166150 1.080826 2.122776 3.476384 5.229534 7 H 3.302548 2.114324 1.095101 2.164711 4.214583 8 H 2.126802 3.291983 2.161917 1.098040 2.505346 9 H 1.083667 3.034071 2.781178 2.131434 1.809590 10 H 3.039442 1.080390 2.129034 2.787045 4.012063 6 7 8 9 10 6 H 0.000000 7 H 2.485523 0.000000 8 H 4.195302 2.479102 0.000000 9 H 4.012170 3.676014 3.109637 0.000000 10 H 1.802417 3.097585 3.666875 2.785240 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 -1.554896 -0.469563 -0.101262 2 6 0 1.552222 -0.471928 0.101030 3 6 0 0.717516 0.527644 -0.167401 4 6 0 -0.718028 0.533124 0.160749 5 1 0 -2.612815 -0.436353 0.131374 6 1 0 2.611055 -0.430271 -0.111861 7 1 0 1.076358 1.457217 -0.621685 8 1 0 -1.057584 1.460794 0.640149 9 1 0 -1.255447 -1.384480 -0.598848 10 1 0 1.257543 -1.382570 0.602168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9378637 5.4950768 4.5898136 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 70.5340711555 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000240 -0.004409 0.000313 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.466805381036E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 0.001943909 -0.000367515 0.002384488 2 6 -0.003132842 -0.002204865 -0.004174220 3 6 0.003054851 0.004744058 -0.000650897 4 6 -0.001637417 0.001736487 -0.000613963 5 1 -0.001870434 -0.000351341 -0.000283630 6 1 0.000134543 -0.000613596 0.001207874 7 1 0.000671374 -0.000516821 0.001503869 8 1 -0.000032083 -0.002094781 0.000604235 9 1 0.000103673 0.000725974 -0.001551821 10 1 0.000764424 -0.001057601 0.001574065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004744058 RMS 0.001829858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004609863 RMS 0.001286675 Search for a local minimum. Step number 14 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 10 13 14 DE= -7.47D-05 DEPred=-3.92D-04 R= 1.91D-01 Trust test= 1.91D-01 RLast= 9.81D-01 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00981 0.02251 0.02472 0.02947 Eigenvalues --- 0.02974 0.04242 0.10674 0.13740 0.15873 Eigenvalues --- 0.15996 0.16007 0.16073 0.16421 0.21980 Eigenvalues --- 0.25395 0.34293 0.34513 0.35263 0.35910 Eigenvalues --- 0.35930 0.36078 0.59042 0.86556 RFO step: Lambda=-4.60523621D-04 EMin= 4.34470303D-04 Quartic linear search produced a step of -0.36028. Iteration 1 RMS(Cart)= 0.08093344 RMS(Int)= 0.00173647 Iteration 2 RMS(Cart)= 0.00192768 RMS(Int)= 0.00046215 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00046215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51723 0.00024 0.00201 -0.01030 -0.00829 2.50893 R2 2.04791 -0.00180 -0.00208 -0.00097 -0.00305 2.04485 R3 2.04783 -0.00136 -0.00178 -0.00250 -0.00428 2.04355 R4 2.51265 0.00461 0.00287 -0.04979 -0.04691 2.46574 R5 2.04247 0.00002 -0.00032 -0.00415 -0.00447 2.03800 R6 2.04164 0.00045 0.00022 -0.00544 -0.00522 2.03642 R7 2.78278 -0.00156 -0.00236 -0.07699 -0.07935 2.70343 R8 2.06944 -0.00011 -0.00043 -0.00292 -0.00336 2.06608 R9 2.07500 -0.00202 -0.00221 -0.00673 -0.00895 2.06605 A1 2.15078 0.00015 -0.00090 0.00243 0.00092 2.15170 A2 2.15583 -0.00018 0.00157 -0.01000 -0.00904 2.14679 A3 1.97599 0.00008 -0.00049 0.00940 0.00830 1.98429 A4 2.14868 0.00044 -0.00027 0.00292 0.00145 2.15013 A5 2.16044 -0.00047 0.00018 -0.01276 -0.01379 2.14665 A6 1.97257 0.00017 0.00060 0.01385 0.01324 1.98581 A7 2.17705 -0.00168 0.00270 -0.04947 -0.04699 2.13005 A8 2.11317 0.00132 -0.00337 0.03351 0.02992 2.14309 A9 1.99185 0.00042 0.00103 0.01737 0.01818 2.01003 A10 2.17222 -0.00085 0.00416 -0.04386 -0.04028 2.13194 A11 2.12650 -0.00034 -0.00753 0.03343 0.02530 2.15180 A12 1.98438 0.00119 0.00340 0.00961 0.01244 1.99682 D1 -3.11959 -0.00068 -0.00699 0.02617 0.01933 -3.10026 D2 0.00698 -0.00047 -0.00326 -0.04446 -0.04785 -0.04087 D3 -0.01713 0.00078 0.00264 0.08811 0.09089 0.07376 D4 3.10944 0.00099 0.00637 0.01749 0.02371 3.13314 D5 -3.09227 -0.00182 -0.01434 -0.04137 -0.05582 3.13509 D6 -0.00455 -0.00049 -0.00052 -0.00689 -0.00726 -0.01182 D7 -0.01341 0.00100 0.00287 0.04359 0.04631 0.03290 D8 3.07431 0.00233 0.01669 0.07807 0.09487 -3.11400 D9 -0.83622 0.00079 0.18428 -0.21781 -0.03350 -0.86972 D10 2.31931 0.00061 0.18085 -0.15252 0.02801 2.34732 D11 2.35592 -0.00049 0.17135 -0.25079 -0.07912 2.27680 D12 -0.77173 -0.00067 0.16792 -0.18550 -0.01761 -0.78934 Item Value Threshold Converged? Maximum Force 0.004610 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.226166 0.001800 NO RMS Displacement 0.081152 0.001200 NO Predicted change in Energy=-3.280935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481622 -0.474297 0.208105 2 6 0 -1.477433 -0.468938 -0.155745 3 6 0 -0.705854 0.544992 0.125586 4 6 0 0.696673 0.532628 -0.156131 5 1 0 2.550123 -0.486032 0.037552 6 1 0 -2.535279 -0.481862 0.053714 7 1 0 -1.079435 1.463390 0.586392 8 1 0 1.071568 1.446779 -0.624211 9 1 0 1.106667 -1.373344 0.677734 10 1 0 -1.108693 -1.385022 -0.587144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.981346 0.000000 3 C 2.414708 1.304812 0.000000 4 C 1.327671 2.393715 1.430594 0.000000 5 H 1.082091 4.032228 3.416452 2.123784 0.000000 6 H 4.019874 1.078461 2.099140 3.393926 5.085429 7 H 3.233689 2.107857 1.093325 2.138274 4.156340 8 H 2.133407 3.222862 2.129471 1.093306 2.521866 9 H 1.081401 2.861855 2.696316 2.120414 1.811276 10 H 2.858596 1.077629 2.096477 2.668800 3.819078 6 7 8 9 10 6 H 0.000000 7 H 2.487415 0.000000 8 H 4.145912 2.468330 0.000000 9 H 3.801041 3.582520 3.106346 0.000000 10 H 1.805975 3.080826 3.574074 2.551054 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 -1.492340 -0.470242 -0.117023 2 6 0 1.479860 -0.472890 0.116306 3 6 0 0.702163 0.536012 -0.166249 4 6 0 -0.686633 0.543228 0.176960 5 1 0 -2.552335 -0.468589 0.100529 6 1 0 2.527362 -0.500464 -0.138759 7 1 0 1.060066 1.435217 -0.674869 8 1 0 -1.035556 1.475683 0.628734 9 1 0 -1.143344 -1.387657 -0.570874 10 1 0 1.125509 -1.370839 0.595272 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5109451 5.9459391 4.8929527 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 71.3215544811 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002367 0.002655 0.001919 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.502276368775E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 0.011466702 -0.007432630 -0.002386251 2 6 -0.030586399 -0.031623457 -0.004198577 3 6 -0.007204865 0.031929176 0.011738164 4 6 0.028318492 0.011299513 -0.001522238 5 1 -0.000630726 -0.000494767 0.000593876 6 1 -0.002953275 -0.001462617 -0.001071934 7 1 -0.001848242 0.002191833 0.000450078 8 1 0.003477839 -0.000628879 -0.001912375 9 1 0.001246667 -0.000204180 0.001396437 10 1 -0.001286194 -0.003573992 -0.003087181 ------------------------------------------------------------------- Cartesian Forces: Max 0.031929176 RMS 0.012044090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050883121 RMS 0.012341646 Search for a local minimum. Step number 15 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 10 15 14 DE= 3.55D-03 DEPred=-3.28D-04 R=-1.08D+01 Trust test=-1.08D+01 RLast= 2.22D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91964. Iteration 1 RMS(Cart)= 0.07430510 RMS(Int)= 0.00137195 Iteration 2 RMS(Cart)= 0.00165195 RMS(Int)= 0.00003659 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00003657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50893 0.01320 0.00762 0.00000 0.00762 2.51656 R2 2.04485 -0.00071 0.00281 0.00000 0.00281 2.04766 R3 2.04355 0.00034 0.00394 0.00000 0.00394 2.04749 R4 2.46574 0.05088 0.04314 0.00000 0.04314 2.50888 R5 2.03800 0.00271 0.00411 0.00000 0.00411 2.04211 R6 2.03642 0.00383 0.00480 0.00000 0.00480 2.04122 R7 2.70343 0.04375 0.07297 0.00000 0.07297 2.77640 R8 2.06608 0.00266 0.00309 0.00000 0.00309 2.06917 R9 2.06605 0.00149 0.00823 0.00000 0.00823 2.07428 A1 2.15170 0.00003 -0.00085 0.00000 -0.00080 2.15090 A2 2.14679 0.00133 0.00832 0.00000 0.00836 2.15516 A3 1.98429 -0.00133 -0.00763 0.00000 -0.00758 1.97670 A4 2.15013 0.00096 -0.00133 0.00000 -0.00123 2.14890 A5 2.14665 0.00212 0.01268 0.00000 0.01278 2.15943 A6 1.98581 -0.00301 -0.01217 0.00000 -0.01207 1.97373 A7 2.13005 0.01019 0.04322 0.00000 0.04324 2.17329 A8 2.14309 -0.00600 -0.02751 0.00000 -0.02749 2.11560 A9 2.01003 -0.00419 -0.01672 0.00000 -0.01670 1.99333 A10 2.13194 0.00824 0.03704 0.00000 0.03709 2.16903 A11 2.15180 -0.00763 -0.02327 0.00000 -0.02322 2.12857 A12 1.99682 -0.00048 -0.01144 0.00000 -0.01140 1.98542 D1 -3.10026 -0.00076 -0.01778 0.00000 -0.01779 -3.11805 D2 -0.04087 0.00117 0.04400 0.00000 0.04402 0.00315 D3 0.07376 -0.00212 -0.08358 0.00000 -0.08360 -0.00984 D4 3.13314 -0.00018 -0.02180 0.00000 -0.02179 3.11135 D5 3.13509 0.00115 0.05134 0.00000 0.05135 -3.09675 D6 -0.01182 0.00054 0.00668 0.00000 0.00667 -0.00514 D7 0.03290 -0.00119 -0.04259 0.00000 -0.04258 -0.00968 D8 -3.11400 -0.00180 -0.08725 0.00000 -0.08726 3.08192 D9 -0.86972 0.00015 0.03081 0.00000 0.03080 -0.83892 D10 2.34732 -0.00126 -0.02576 0.00000 -0.02574 2.32158 D11 2.27680 0.00073 0.07276 0.00000 0.07274 2.34954 D12 -0.78934 -0.00069 0.01620 0.00000 0.01620 -0.77314 Item Value Threshold Converged? Maximum Force 0.050883 0.000450 NO RMS Force 0.012342 0.000300 NO Maximum Displacement 0.207964 0.001800 NO RMS Displacement 0.074649 0.001200 NO Predicted change in Energy=-1.733692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543988 -0.475706 0.203716 2 6 0 -1.539463 -0.481281 -0.144486 3 6 0 -0.721021 0.524956 0.138842 4 6 0 0.724535 0.521657 -0.123704 5 1 0 2.611766 -0.451412 0.020969 6 1 0 -2.606447 -0.439279 0.021512 7 1 0 -1.099176 1.463326 0.557644 8 1 0 1.088272 1.437605 -0.607018 9 1 0 1.216247 -1.378371 0.705433 10 1 0 -1.218742 -1.403198 -0.607056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.103055 0.000000 3 C 2.477055 1.327643 0.000000 4 C 1.331706 2.476288 1.469209 0.000000 5 H 1.083575 4.154632 3.474861 2.128246 0.000000 6 H 4.154592 1.080636 2.120930 3.469860 5.218226 7 H 3.297185 2.113844 1.094959 2.162614 4.210146 8 H 2.127375 3.286495 2.159346 1.097660 2.506747 9 H 1.083485 3.020111 2.774291 2.130576 1.809756 10 H 3.024942 1.080168 2.126468 2.777593 3.996637 6 7 8 9 10 6 H 0.000000 7 H 2.485802 0.000000 8 H 4.191502 2.478311 0.000000 9 H 3.995326 3.668551 3.109441 0.000000 10 H 1.802765 3.096415 3.659573 2.766301 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 -1.549884 -0.469662 -0.102534 2 6 0 1.546405 -0.472039 0.102239 3 6 0 0.716275 0.528402 -0.167273 4 6 0 -0.715533 0.533972 0.162073 5 1 0 -2.608010 -0.439097 0.128919 6 1 0 2.604555 -0.435918 -0.114068 7 1 0 1.075120 1.455648 -0.625944 8 1 0 -1.055904 1.462037 0.639251 9 1 0 -1.246317 -1.384836 -0.596743 10 1 0 1.246974 -1.381869 0.601552 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9004735 5.5294208 4.6130435 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 70.5954208998 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 Lowest energy guess from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 0.000206 0.000142 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002201 -0.002448 -0.001778 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.466552188771E-01 A.U. after 8 cycles NFock= 7 Conv=0.45D-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 0.002649211 -0.000898619 0.001976922 2 6 -0.005228807 -0.004356064 -0.004136995 3 6 0.002470480 0.006684957 0.000229349 4 6 0.000460790 0.002449079 -0.000574434 5 1 -0.001773300 -0.000358172 -0.000213048 6 1 -0.000099032 -0.000668526 0.001020569 7 1 0.000478115 -0.000310528 0.001407745 8 1 0.000240082 -0.001985175 0.000406246 9 1 0.000192139 0.000665867 -0.001327234 10 1 0.000610322 -0.001222818 0.001210881 ------------------------------------------------------------------- Cartesian Forces: Max 0.006684957 RMS 0.002231682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008049819 RMS 0.001665895 Search for a local minimum. Step number 16 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 10 15 14 16 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.02211 0.02367 0.02693 0.02949 Eigenvalues --- 0.02989 0.06026 0.13629 0.15622 0.15989 Eigenvalues --- 0.15995 0.16047 0.16103 0.19893 0.22033 Eigenvalues --- 0.32197 0.34500 0.35168 0.35909 0.35927 Eigenvalues --- 0.36045 0.39702 0.56702 0.95066 RFO step: Lambda=-4.46011176D-04 EMin= 5.11043157D-04 Quartic linear search produced a step of -0.00196. Iteration 1 RMS(Cart)= 0.11937722 RMS(Int)= 0.01264231 Iteration 2 RMS(Cart)= 0.01802470 RMS(Int)= 0.00018963 Iteration 3 RMS(Cart)= 0.00028003 RMS(Int)= 0.00010475 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51656 0.00121 0.00000 -0.00034 -0.00034 2.51622 R2 2.04766 -0.00172 0.00000 -0.00476 -0.00476 2.04290 R3 2.04749 -0.00123 0.00000 -0.00403 -0.00403 2.04346 R4 2.50888 0.00805 0.00001 0.01321 0.01322 2.52210 R5 2.04211 0.00023 0.00000 -0.00002 -0.00002 2.04209 R6 2.04122 0.00071 0.00000 0.00105 0.00105 2.04227 R7 2.77640 0.00169 0.00001 0.00138 0.00139 2.77780 R8 2.06917 0.00011 0.00000 -0.00005 -0.00005 2.06912 R9 2.07428 -0.00176 0.00000 -0.00484 -0.00484 2.06944 A1 2.15090 0.00014 0.00000 -0.00079 -0.00092 2.14998 A2 2.15516 -0.00009 0.00000 0.00042 0.00029 2.15544 A3 1.97670 -0.00002 0.00000 0.00119 0.00106 1.97776 A4 2.14890 0.00048 0.00000 0.00128 0.00102 2.14991 A5 2.15943 -0.00031 0.00000 -0.00174 -0.00200 2.15742 A6 1.97373 -0.00007 0.00000 0.00235 0.00208 1.97582 A7 2.17329 -0.00085 0.00001 -0.00087 -0.00105 2.17224 A8 2.11560 0.00079 0.00000 -0.00041 -0.00060 2.11500 A9 1.99333 0.00011 0.00000 0.00274 0.00255 1.99588 A10 2.16903 -0.00022 0.00001 0.00285 0.00286 2.17188 A11 2.12857 -0.00088 0.00000 -0.01143 -0.01143 2.11714 A12 1.98542 0.00110 0.00000 0.00862 0.00862 1.99405 D1 -3.11805 -0.00068 0.00000 -0.00695 -0.00694 -3.12499 D2 0.00315 -0.00035 0.00001 -0.00379 -0.00379 -0.00064 D3 -0.00984 0.00057 -0.00001 0.02506 0.02505 0.01521 D4 3.11135 0.00090 0.00000 0.02821 0.02820 3.13955 D5 -3.09675 -0.00160 0.00001 -0.03032 -0.03029 -3.12704 D6 -0.00514 -0.00041 0.00000 0.00750 0.00748 0.00234 D7 -0.00968 0.00083 -0.00001 0.01546 0.01547 0.00579 D8 3.08192 0.00202 -0.00001 0.05327 0.05325 3.13517 D9 -0.83892 0.00076 0.00001 0.24702 0.24704 -0.59188 D10 2.32158 0.00047 0.00000 0.24429 0.24430 2.56588 D11 2.34954 -0.00038 0.00001 0.21163 0.21164 2.56118 D12 -0.77314 -0.00067 0.00000 0.20891 0.20889 -0.56425 Item Value Threshold Converged? Maximum Force 0.008050 0.000450 NO RMS Force 0.001666 0.000300 NO Maximum Displacement 0.363216 0.001800 NO RMS Displacement 0.134652 0.001200 NO Predicted change in Energy=-2.714166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516993 -0.490090 0.160731 2 6 0 -1.517777 -0.496724 -0.105156 3 6 0 -0.727680 0.560726 0.091822 4 6 0 0.730862 0.554742 -0.090826 5 1 0 2.590256 -0.467346 0.033169 6 1 0 -2.590345 -0.465613 0.022851 7 1 0 -1.140132 1.526868 0.400581 8 1 0 1.143675 1.505104 -0.445286 9 1 0 1.147961 -1.443442 0.513227 10 1 0 -1.153854 -1.465929 -0.415260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.046403 0.000000 3 C 2.479419 1.334636 0.000000 4 C 1.331524 2.482370 1.469946 0.000000 5 H 1.081056 4.110466 3.474057 2.125414 0.000000 6 H 4.109725 1.080628 2.127828 3.476272 5.180612 7 H 3.344542 2.119743 1.094933 2.164978 4.245901 8 H 2.118353 3.347586 2.163864 1.095100 2.492403 9 H 1.081351 2.895658 2.777103 2.128753 1.806497 10 H 2.901284 1.080724 2.132155 2.782179 3.900847 6 7 8 9 10 6 H 0.000000 7 H 2.493146 0.000000 8 H 4.248033 2.435517 0.000000 9 H 3.895068 3.751107 3.100433 0.000000 10 H 1.804462 3.102035 3.755872 2.482125 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 -1.520061 -0.492871 -0.082078 2 6 0 1.521979 -0.491713 0.080896 3 6 0 0.724367 0.560195 -0.115466 4 6 0 -0.727144 0.558208 0.116597 5 1 0 -2.588415 -0.467366 0.081175 6 1 0 2.589558 -0.463393 -0.084119 7 1 0 1.124940 1.518497 -0.461988 8 1 0 -1.128882 1.516953 0.461066 9 1 0 -1.162009 -1.454574 -0.423028 10 1 0 1.169957 -1.453026 0.427194 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1131592 5.7256366 4.6099398 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 70.6691919666 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000594 0.003522 -0.001086 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.465355509544E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0035 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 0.002337624 -0.002637325 0.000163516 2 6 -0.000014754 0.000787588 0.000013967 3 6 -0.000668030 -0.000245177 -0.000048684 4 6 -0.002034282 0.003243656 -0.000454678 5 1 -0.000317707 -0.000184012 0.000034796 6 1 0.000245784 -0.000005850 0.000136207 7 1 0.000083723 -0.000529491 -0.000170841 8 1 0.000010386 -0.000484234 0.000129145 9 1 0.000319274 0.000061503 0.000386579 10 1 0.000037982 -0.000006657 -0.000190007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003243656 RMS 0.000991936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003657168 RMS 0.000692918 Search for a local minimum. Step number 17 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 8 10 11 13 15 14 16 17 DE= -1.20D-04 DEPred=-2.71D-04 R= 4.41D-01 Trust test= 4.41D-01 RLast= 4.64D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.02169 0.02420 0.02636 0.02939 Eigenvalues --- 0.03027 0.04865 0.12100 0.15686 0.15904 Eigenvalues --- 0.16008 0.16032 0.16118 0.20218 0.21969 Eigenvalues --- 0.31086 0.34494 0.35192 0.35912 0.35932 Eigenvalues --- 0.36053 0.40946 0.68726 0.77362 RFO step: Lambda=-1.49979890D-04 EMin= 4.36781746D-04 Quartic linear search produced a step of -0.31633. Iteration 1 RMS(Cart)= 0.10505501 RMS(Int)= 0.02746963 Iteration 2 RMS(Cart)= 0.04403869 RMS(Int)= 0.00073415 Iteration 3 RMS(Cart)= 0.00099754 RMS(Int)= 0.00003132 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51622 0.00366 0.00011 0.00203 0.00214 2.51836 R2 2.04290 -0.00032 0.00151 -0.00432 -0.00282 2.04008 R3 2.04346 -0.00004 0.00128 -0.00281 -0.00154 2.04192 R4 2.52210 -0.00077 -0.00418 0.00458 0.00039 2.52249 R5 2.04209 -0.00023 0.00000 -0.00060 -0.00060 2.04149 R6 2.04227 0.00007 -0.00033 0.00097 0.00063 2.04291 R7 2.77780 0.00028 -0.00044 0.00288 0.00244 2.78023 R8 2.06912 -0.00055 0.00002 -0.00151 -0.00150 2.06763 R9 2.06944 -0.00046 0.00153 -0.00481 -0.00328 2.06616 A1 2.14998 0.00004 0.00029 0.00185 0.00218 2.15216 A2 2.15544 0.00027 -0.00009 -0.00255 -0.00260 2.15285 A3 1.97776 -0.00031 -0.00033 0.00071 0.00042 1.97818 A4 2.14991 -0.00003 -0.00032 0.00235 0.00210 2.15202 A5 2.15742 -0.00002 0.00063 -0.00472 -0.00401 2.15342 A6 1.97582 0.00005 -0.00066 0.00252 0.00193 1.97775 A7 2.17224 0.00026 0.00033 -0.01093 -0.01054 2.16170 A8 2.11500 -0.00027 0.00019 0.00829 0.00853 2.12353 A9 1.99588 0.00001 -0.00081 0.00279 0.00203 1.99792 A10 2.17188 0.00040 -0.00090 -0.00778 -0.00868 2.16320 A11 2.11714 -0.00041 0.00362 0.00086 0.00447 2.12162 A12 1.99405 0.00001 -0.00273 0.00689 0.00416 1.99821 D1 -3.12499 -0.00008 0.00220 0.00121 0.00340 -3.12158 D2 -0.00064 -0.00002 0.00120 -0.00108 0.00012 -0.00052 D3 0.01521 -0.00038 -0.00792 0.01382 0.00590 0.02111 D4 3.13955 -0.00033 -0.00892 0.01154 0.00262 -3.14101 D5 -3.12704 -0.00011 0.00958 -0.01155 -0.00197 -3.12901 D6 0.00234 -0.00016 -0.00237 0.00379 0.00143 0.00377 D7 0.00579 -0.00012 -0.00489 0.01063 0.00572 0.01151 D8 3.13517 -0.00018 -0.01684 0.02597 0.00913 -3.13888 D9 -0.59188 -0.00019 -0.07815 -0.19820 -0.27635 -0.86823 D10 2.56588 -0.00024 -0.07728 -0.19601 -0.27330 2.29258 D11 2.56118 -0.00014 -0.06695 -0.21264 -0.27959 2.28160 D12 -0.56425 -0.00019 -0.06608 -0.21046 -0.27653 -0.84078 Item Value Threshold Converged? Maximum Force 0.003657 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.379936 0.001800 NO RMS Displacement 0.146793 0.001200 NO Predicted change in Energy=-1.158841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538823 -0.468308 0.215289 2 6 0 -1.540198 -0.477082 -0.162152 3 6 0 -0.722781 0.535918 0.133605 4 6 0 0.723914 0.526685 -0.133833 5 1 0 2.602268 -0.456473 0.029800 6 1 0 -2.603439 -0.456228 0.028000 7 1 0 -1.092420 1.456225 0.595720 8 1 0 1.097848 1.423459 -0.635243 9 1 0 1.200678 -1.366924 0.710980 10 1 0 -1.204734 -1.398977 -0.616313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.102081 0.000000 3 C 2.475883 1.334845 0.000000 4 C 1.332657 2.476803 1.471236 0.000000 5 H 1.079566 4.146962 3.471537 2.126403 0.000000 6 H 4.146511 1.080312 2.128939 3.473267 5.205707 7 H 3.282072 2.124276 1.094142 2.166878 4.198738 8 H 2.120530 3.285599 2.166460 1.093363 2.497940 9 H 1.080538 3.011076 2.766562 2.127621 1.804822 10 H 3.014102 1.081059 2.130370 2.767787 3.974800 6 7 8 9 10 6 H 0.000000 7 H 2.502591 0.000000 8 H 4.203884 2.512691 0.000000 9 H 3.970785 3.638922 3.099860 0.000000 10 H 1.805627 3.103839 3.642580 2.747497 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 -1.546415 -0.470005 -0.111874 2 6 0 1.547655 -0.469327 0.110925 3 6 0 0.715184 0.535942 -0.168787 4 6 0 -0.716287 0.533427 0.170946 5 1 0 -2.599248 -0.453516 0.126310 6 1 0 2.600010 -0.453255 -0.132721 7 1 0 1.060061 1.444367 -0.671749 8 1 0 -1.065760 1.442496 0.667841 9 1 0 -1.232398 -1.380773 -0.601219 10 1 0 1.236513 -1.379540 0.604274 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7327404 5.5313778 4.6234814 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 70.5856130627 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000041 -0.003434 0.000153 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464799725713E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0035 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 0.000081251 -0.000590495 -0.000566971 2 6 0.001180581 0.001684848 0.001003742 3 6 -0.001527529 -0.001871569 -0.000552647 4 6 -0.000219820 0.000763415 0.000477446 5 1 0.000275881 -0.000017232 -0.000025189 6 1 0.000219776 0.000088596 -0.000073162 7 1 0.000118711 -0.000224108 -0.000506791 8 1 -0.000139792 0.000256841 -0.000009392 9 1 0.000061112 -0.000234117 0.000502837 10 1 -0.000050172 0.000143821 -0.000249873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871569 RMS 0.000679698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432626 RMS 0.000496297 Search for a local minimum. Step number 18 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 15 14 16 17 18 DE= -5.56D-05 DEPred=-1.16D-04 R= 4.80D-01 Trust test= 4.80D-01 RLast= 5.53D-01 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00086 0.02215 0.02418 0.02707 0.02935 Eigenvalues --- 0.03084 0.04549 0.12009 0.15704 0.15875 Eigenvalues --- 0.16009 0.16029 0.16118 0.20599 0.21969 Eigenvalues --- 0.30493 0.34453 0.35178 0.35901 0.35930 Eigenvalues --- 0.36049 0.41015 0.66781 0.79546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.27502868D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67908 0.32092 Iteration 1 RMS(Cart)= 0.04560761 RMS(Int)= 0.00087059 Iteration 2 RMS(Cart)= 0.00131246 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51836 0.00086 -0.00069 0.00219 0.00150 2.51986 R2 2.04008 0.00028 0.00090 0.00003 0.00093 2.04102 R3 2.04192 0.00041 0.00049 0.00039 0.00088 2.04280 R4 2.52249 -0.00243 -0.00013 -0.00247 -0.00259 2.51990 R5 2.04149 -0.00023 0.00019 -0.00038 -0.00019 2.04130 R6 2.04291 -0.00003 -0.00020 0.00008 -0.00012 2.04279 R7 2.78023 -0.00001 -0.00078 -0.00016 -0.00094 2.77930 R8 2.06763 -0.00044 0.00048 -0.00084 -0.00036 2.06727 R9 2.06616 0.00017 0.00105 -0.00008 0.00098 2.06713 A1 2.15216 -0.00006 -0.00070 -0.00019 -0.00090 2.15126 A2 2.15285 0.00018 0.00083 0.00118 0.00200 2.15485 A3 1.97818 -0.00012 -0.00013 -0.00098 -0.00112 1.97705 A4 2.15202 -0.00010 -0.00067 -0.00029 -0.00097 2.15105 A5 2.15342 0.00004 0.00129 0.00057 0.00185 2.15527 A6 1.97775 0.00005 -0.00062 -0.00029 -0.00091 1.97684 A7 2.16170 0.00044 0.00338 0.00224 0.00562 2.16732 A8 2.12353 -0.00019 -0.00274 -0.00138 -0.00412 2.11941 A9 1.99792 -0.00025 -0.00065 -0.00089 -0.00154 1.99637 A10 2.16320 0.00021 0.00279 0.00156 0.00434 2.16754 A11 2.12162 0.00013 -0.00144 -0.00076 -0.00220 2.11942 A12 1.99821 -0.00034 -0.00134 -0.00073 -0.00207 1.99614 D1 -3.12158 -0.00006 -0.00109 -0.00428 -0.00537 -3.12695 D2 -0.00052 0.00008 -0.00004 0.00007 0.00003 -0.00049 D3 0.02111 -0.00038 -0.00189 -0.01148 -0.01338 0.00773 D4 -3.14101 -0.00023 -0.00084 -0.00714 -0.00798 3.13419 D5 -3.12901 0.00014 0.00063 0.00052 0.00115 -3.12786 D6 0.00377 -0.00002 -0.00046 -0.00380 -0.00426 -0.00048 D7 0.01151 -0.00017 -0.00184 -0.00393 -0.00577 0.00575 D8 -3.13888 -0.00033 -0.00293 -0.00824 -0.01117 3.13313 D9 -0.86823 0.00007 0.08869 0.00108 0.08977 -0.77846 D10 2.29258 -0.00008 0.08771 -0.00298 0.08472 2.37730 D11 2.28160 0.00022 0.08973 0.00512 0.09485 2.37644 D12 -0.84078 0.00007 0.08875 0.00106 0.08980 -0.75097 Item Value Threshold Converged? Maximum Force 0.002433 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.119168 0.001800 NO RMS Displacement 0.045537 0.001200 NO Predicted change in Energy=-2.633527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532792 -0.477147 0.197724 2 6 0 -1.533165 -0.483669 -0.144052 3 6 0 -0.725106 0.543346 0.121336 4 6 0 0.725950 0.536353 -0.118381 5 1 0 2.599100 -0.460916 0.026696 6 1 0 -2.599480 -0.457733 0.026699 7 1 0 -1.110399 1.480948 0.532659 8 1 0 1.112411 1.452144 -0.575053 9 1 0 1.187495 -1.393461 0.655660 10 1 0 -1.189640 -1.421569 -0.557435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.084955 0.000000 3 C 2.478981 1.333472 0.000000 4 C 1.333454 2.478851 1.470740 0.000000 5 H 1.080059 4.135855 3.473881 2.127037 0.000000 6 H 4.135856 1.080211 2.127062 3.473865 5.198582 7 H 3.306474 2.120468 1.093953 2.165246 4.217490 8 H 2.120393 3.306389 2.165027 1.093880 2.496427 9 H 1.081003 2.978129 2.773944 2.129870 1.804955 10 H 2.978898 1.080996 2.130120 2.774114 3.952039 6 7 8 9 10 6 H 0.000000 7 H 2.496366 0.000000 8 H 4.217567 2.483694 0.000000 9 H 3.951248 3.682074 3.101251 0.000000 10 H 1.804949 3.101481 3.682115 2.668925 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 -1.539138 -0.477626 -0.102199 2 6 0 1.539050 -0.477665 0.102016 3 6 0 0.719436 0.543006 -0.152170 4 6 0 -0.719427 0.542847 0.152375 5 1 0 -2.596726 -0.456507 0.115948 6 1 0 2.596638 -0.456625 -0.116893 7 1 0 1.085485 1.469937 -0.603327 8 1 0 -1.085484 1.469864 0.603170 9 1 0 -1.214261 -1.405172 -0.552400 10 1 0 1.214820 -1.404870 0.553369 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5302407 5.5906945 4.6149317 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 70.6066160909 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000148 0.001231 0.000308 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464526818562E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0035 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 -0.000105634 0.000006419 -0.000078046 2 6 -0.000009995 0.000074589 0.000020652 3 6 -0.000087049 -0.000042821 -0.000004926 4 6 0.000077415 0.000070312 0.000040355 5 1 0.000024819 -0.000006034 -0.000034019 6 1 0.000039060 -0.000008926 0.000024106 7 1 0.000074635 -0.000036747 -0.000054454 8 1 -0.000042611 0.000001811 0.000035601 9 1 -0.000015350 -0.000029869 0.000093218 10 1 0.000044712 -0.000028733 -0.000042487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105634 RMS 0.000050596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109820 RMS 0.000048394 Search for a local minimum. Step number 19 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 10 15 14 16 17 18 19 DE= -2.73D-05 DEPred=-2.63D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.1213D-01 5.4373D-01 Trust test= 1.04D+00 RLast= 1.81D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00087 0.02196 0.02415 0.02580 0.02939 Eigenvalues --- 0.03006 0.04881 0.12122 0.15771 0.15891 Eigenvalues --- 0.16009 0.16018 0.16125 0.21040 0.21974 Eigenvalues --- 0.30946 0.34406 0.35090 0.35851 0.35915 Eigenvalues --- 0.36038 0.41117 0.68290 0.79177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.95604318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05632 -0.04050 -0.01582 Iteration 1 RMS(Cart)= 0.00105092 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51986 -0.00004 0.00012 -0.00021 -0.00010 2.51977 R2 2.04102 0.00003 0.00001 0.00008 0.00009 2.04110 R3 2.04280 0.00007 0.00003 0.00018 0.00020 2.04300 R4 2.51990 -0.00007 -0.00014 0.00006 -0.00008 2.51982 R5 2.04130 -0.00003 -0.00002 -0.00007 -0.00009 2.04121 R6 2.04279 0.00006 0.00000 0.00017 0.00017 2.04296 R7 2.77930 -0.00007 -0.00001 -0.00010 -0.00011 2.77918 R8 2.06727 -0.00008 -0.00004 -0.00018 -0.00022 2.06705 R9 2.06713 -0.00003 0.00000 -0.00008 -0.00008 2.06705 A1 2.15126 -0.00001 -0.00002 -0.00002 -0.00004 2.15122 A2 2.15485 0.00000 0.00007 -0.00008 -0.00001 2.15484 A3 1.97705 0.00001 -0.00006 0.00010 0.00004 1.97709 A4 2.15105 0.00002 -0.00002 0.00015 0.00013 2.15118 A5 2.15527 -0.00004 0.00004 -0.00030 -0.00026 2.15502 A6 1.97684 0.00002 -0.00002 0.00015 0.00013 1.97696 A7 2.16732 -0.00006 0.00015 -0.00041 -0.00026 2.16706 A8 2.11941 0.00009 -0.00010 0.00060 0.00050 2.11992 A9 1.99637 -0.00002 -0.00005 -0.00019 -0.00024 1.99613 A10 2.16754 -0.00011 0.00011 -0.00063 -0.00052 2.16702 A11 2.11942 0.00010 -0.00005 0.00055 0.00050 2.11992 A12 1.99614 0.00001 -0.00005 0.00008 0.00003 1.99617 D1 -3.12695 -0.00004 -0.00025 -0.00125 -0.00150 -3.12845 D2 -0.00049 -0.00001 0.00000 -0.00073 -0.00073 -0.00122 D3 0.00773 -0.00007 -0.00066 -0.00195 -0.00261 0.00512 D4 3.13419 -0.00005 -0.00041 -0.00143 -0.00183 3.13236 D5 -3.12786 -0.00003 0.00003 -0.00081 -0.00077 -3.12863 D6 -0.00048 -0.00003 -0.00022 -0.00078 -0.00100 -0.00148 D7 0.00575 -0.00002 -0.00023 -0.00054 -0.00078 0.00497 D8 3.13313 -0.00002 -0.00048 -0.00052 -0.00101 3.13212 D9 -0.77846 0.00001 0.00068 -0.00028 0.00040 -0.77806 D10 2.37730 -0.00001 0.00045 -0.00078 -0.00033 2.37698 D11 2.37644 0.00001 0.00092 -0.00031 0.00061 2.37705 D12 -0.75097 -0.00001 0.00068 -0.00080 -0.00012 -0.75109 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002899 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-3.406732D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532223 -0.477274 0.197590 2 6 0 -1.532732 -0.483703 -0.144166 3 6 0 -0.725074 0.543504 0.121493 4 6 0 0.725925 0.536690 -0.118204 5 1 0 2.598429 -0.461928 0.025549 6 1 0 -2.598938 -0.458541 0.027071 7 1 0 -1.110206 1.481077 0.532718 8 1 0 1.112266 1.452414 -0.575010 9 1 0 1.186724 -1.392804 0.657194 10 1 0 -1.188659 -1.421140 -0.558382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083957 0.000000 3 C 2.478542 1.333432 0.000000 4 C 1.333403 2.478590 1.470680 0.000000 5 H 1.080106 4.134703 3.473582 2.127010 0.000000 6 H 4.134721 1.080162 2.127058 3.473659 5.197368 7 H 3.306037 2.120627 1.093835 2.164935 4.217399 8 H 2.120606 3.306084 2.164960 1.093838 2.496809 9 H 1.081111 2.977262 2.773308 2.129912 1.805108 10 H 2.977512 1.081088 2.130016 2.773534 3.950076 6 7 8 9 10 6 H 0.000000 7 H 2.496823 0.000000 8 H 4.217498 2.483398 0.000000 9 H 3.949828 3.681110 3.101473 0.000000 10 H 1.805059 3.101535 3.681283 2.668497 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 -1.538579 -0.477801 -0.102163 2 6 0 1.538601 -0.477756 0.102164 3 6 0 0.719379 0.543124 -0.152238 4 6 0 -0.719438 0.543106 0.152239 5 1 0 -2.596026 -0.457567 0.116984 6 1 0 2.596065 -0.457475 -0.117175 7 1 0 1.085280 1.470074 -0.603185 8 1 0 -1.085385 1.470013 0.603247 9 1 0 -1.213559 -1.404557 -0.554142 10 1 0 1.213851 -1.404524 0.554259 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5201510 5.5935562 4.6166854 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 70.6098850780 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000021 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464522793294E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.0035 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 0.000009289 -0.000020855 0.000021501 2 6 -0.000022893 0.000014527 -0.000001503 3 6 -0.000077364 0.000017048 0.000016605 4 6 0.000052953 0.000046932 -0.000040126 5 1 0.000007037 -0.000008512 -0.000013024 6 1 0.000017782 -0.000002085 0.000006639 7 1 0.000012791 -0.000014122 -0.000009309 8 1 -0.000015223 -0.000010162 0.000016563 9 1 -0.000003678 -0.000010990 0.000010070 10 1 0.000019306 -0.000011782 -0.000007417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077364 RMS 0.000024088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050538 RMS 0.000017433 Search for a local minimum. Step number 20 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 10 15 14 16 17 18 19 20 DE= -4.03D-07 DEPred=-3.41D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.24D-03 DXMaxT set to 2.12D-01 ITU= 0 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00087 0.02105 0.02279 0.02570 0.02936 Eigenvalues --- 0.03131 0.04817 0.11762 0.15087 0.15900 Eigenvalues --- 0.16009 0.16089 0.16144 0.19813 0.22037 Eigenvalues --- 0.31011 0.34193 0.34733 0.35670 0.35920 Eigenvalues --- 0.36045 0.42211 0.70223 0.80169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.15018956D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20431 -0.20924 0.00462 0.00031 Iteration 1 RMS(Cart)= 0.00038512 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51977 0.00004 -0.00003 0.00010 0.00007 2.51984 R2 2.04110 0.00001 0.00001 0.00002 0.00004 2.04114 R3 2.04300 0.00001 0.00004 0.00003 0.00007 2.04307 R4 2.51982 -0.00001 0.00000 -0.00003 -0.00003 2.51979 R5 2.04121 -0.00002 -0.00002 -0.00005 -0.00007 2.04114 R6 2.04296 0.00002 0.00004 0.00004 0.00008 2.04304 R7 2.77918 0.00005 -0.00002 0.00019 0.00017 2.77936 R8 2.06705 -0.00002 -0.00004 -0.00005 -0.00010 2.06695 R9 2.06705 -0.00002 -0.00002 -0.00006 -0.00008 2.06697 A1 2.15122 0.00000 0.00000 0.00003 0.00003 2.15125 A2 2.15484 0.00000 -0.00001 -0.00001 -0.00002 2.15482 A3 1.97709 0.00000 0.00001 -0.00002 -0.00001 1.97708 A4 2.15118 0.00001 0.00003 0.00003 0.00006 2.15124 A5 2.15502 -0.00002 -0.00006 -0.00011 -0.00017 2.15485 A6 1.97696 0.00001 0.00003 0.00008 0.00011 1.97707 A7 2.16706 -0.00003 -0.00008 -0.00014 -0.00022 2.16684 A8 2.11992 0.00002 0.00012 0.00007 0.00019 2.12011 A9 1.99613 0.00001 -0.00004 0.00007 0.00003 1.99616 A10 2.16702 -0.00003 -0.00013 -0.00008 -0.00021 2.16681 A11 2.11992 0.00002 0.00011 0.00009 0.00020 2.12012 A12 1.99617 0.00000 0.00001 -0.00001 0.00001 1.99617 D1 -3.12845 -0.00001 -0.00028 -0.00030 -0.00058 -3.12903 D2 -0.00122 -0.00001 -0.00015 -0.00046 -0.00061 -0.00183 D3 0.00512 0.00000 -0.00047 0.00018 -0.00029 0.00483 D4 3.13236 0.00000 -0.00034 0.00002 -0.00031 3.13204 D5 -3.12863 -0.00001 -0.00016 -0.00018 -0.00034 -3.12897 D6 -0.00148 -0.00001 -0.00018 -0.00010 -0.00028 -0.00176 D7 0.00497 0.00000 -0.00013 -0.00001 -0.00015 0.00482 D8 3.13212 0.00000 -0.00015 0.00006 -0.00009 3.13203 D9 -0.77806 0.00000 -0.00027 0.00038 0.00011 -0.77795 D10 2.37698 0.00000 -0.00040 0.00053 0.00013 2.37711 D11 2.37705 0.00000 -0.00026 0.00031 0.00005 2.37710 D12 -0.75109 0.00000 -0.00038 0.00045 0.00007 -0.75102 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-3.375052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0802 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4707 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.2561 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.4634 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2791 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.2535 -DE/DX = 0.0 ! ! A5 A(3,2,10) 123.4733 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.2717 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1632 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.4622 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3699 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1612 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.4624 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3718 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.2472 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.0699 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 0.2935 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 179.4708 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -179.2575 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) -0.0849 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 0.2847 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) 179.4574 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -44.5796 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 136.1908 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 136.1951 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -43.0345 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532223 -0.477274 0.197590 2 6 0 -1.532732 -0.483703 -0.144166 3 6 0 -0.725074 0.543504 0.121493 4 6 0 0.725925 0.536690 -0.118204 5 1 0 2.598429 -0.461928 0.025549 6 1 0 -2.598938 -0.458541 0.027071 7 1 0 -1.110206 1.481077 0.532718 8 1 0 1.112266 1.452414 -0.575010 9 1 0 1.186724 -1.392804 0.657194 10 1 0 -1.188659 -1.421140 -0.558382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083957 0.000000 3 C 2.478542 1.333432 0.000000 4 C 1.333403 2.478590 1.470680 0.000000 5 H 1.080106 4.134703 3.473582 2.127010 0.000000 6 H 4.134721 1.080162 2.127058 3.473659 5.197368 7 H 3.306037 2.120627 1.093835 2.164935 4.217399 8 H 2.120606 3.306084 2.164960 1.093838 2.496809 9 H 1.081111 2.977262 2.773308 2.129912 1.805108 10 H 2.977512 1.081088 2.130016 2.773534 3.950076 6 7 8 9 10 6 H 0.000000 7 H 2.496823 0.000000 8 H 4.217498 2.483398 0.000000 9 H 3.949828 3.681110 3.101473 0.000000 10 H 1.805059 3.101535 3.681283 2.668497 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 -1.538579 -0.477801 -0.102163 2 6 0 1.538601 -0.477756 0.102164 3 6 0 0.719379 0.543124 -0.152238 4 6 0 -0.719438 0.543106 0.152239 5 1 0 -2.596026 -0.457567 0.116984 6 1 0 2.596065 -0.457475 -0.117175 7 1 0 1.085280 1.470074 -0.603185 8 1 0 -1.085385 1.470013 0.603247 9 1 0 -1.213559 -1.404557 -0.554142 10 1 0 1.213851 -1.404524 0.554259 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5201510 5.5935562 4.6166854 ********************************************************************** 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 -- -1.03430 -0.94203 -0.80283 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06360 0.16000 0.19573 0.21083 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112711 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112726 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851163 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851164 7 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858770 0.000000 0.000000 0.000000 8 H 0.000000 0.858769 0.000000 0.000000 9 H 0.000000 0.000000 0.846225 0.000000 10 H 0.000000 0.000000 0.000000 0.846228 Mulliken charges: 1 1 C -0.331118 2 C -0.331127 3 C -0.112711 4 C -0.112726 5 H 0.148837 6 H 0.148836 7 H 0.141230 8 H 0.141231 9 H 0.153775 10 H 0.153772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028505 2 C -0.028519 3 C 0.028519 4 C 0.028506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1432 Z= 0.0000 Tot= 0.1432 N-N= 7.060988507803D+01 E-N=-1.143401519156D+02 KE=-1.311231844153D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C4H6|EJR15|12-Dec-2017|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||exe rcise1_dielsalder_optreactant2NONPLANARretry||0,1|C,1.5322231598,-0.47 72739475,0.1975899475|C,-1.5327324549,-0.4837025531,-0.1441657166|C,-0 .7250740641,0.543504421,0.1214932977|C,0.7259253369,0.5366896929,-0.11 82041343|H,2.5984287905,-0.4619277743,0.0255489458|H,-2.5989380244,-0. 458541259,0.0270709375|H,-1.1102056172,1.4810772484,0.5327177605|H,1.1 122663364,1.452413706,-0.575010277|H,1.1867242804,-1.3928039389,0.6571 937677|H,-1.1886593134,-1.4211401754,-0.5583821388||Version=EM64W-G09R evD.01|State=1-A|HF=0.0464523|RMSD=2.818e-009|RMSF=2.409e-005|Dipole=- 0.0000204,0.0563124,-0.0013832|PG=C01 [X(C4H6)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 5 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 10:51:19 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" ----------------------------------------------- exercise1_dielsalder_optreactant2NONPLANARretry ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5322231598,-0.4772739475,0.1975899475 C,0,-1.5327324549,-0.4837025531,-0.1441657166 C,0,-0.7250740641,0.543504421,0.1214932977 C,0,0.7259253369,0.5366896929,-0.1182041343 H,0,2.5984287905,-0.4619277743,0.0255489458 H,0,-2.5989380244,-0.458541259,0.0270709375 H,0,-1.1102056172,1.4810772484,0.5327177605 H,0,1.1122663364,1.452413706,-0.575010277 H,0,1.1867242804,-1.3928039389,0.6571937677 H,0,-1.1886593134,-1.4211401754,-0.5583821388 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0802 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4707 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.2561 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 123.4634 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.2791 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.2535 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 123.4733 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 113.2717 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1632 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.4622 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 114.3699 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.1612 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 121.4624 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.3718 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.2472 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.0699 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 0.2935 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 179.4708 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,4) -179.2575 calculate D2E/DX2 analytically ! ! D6 D(6,2,3,7) -0.0849 calculate D2E/DX2 analytically ! ! D7 D(10,2,3,4) 0.2847 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,7) 179.4574 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -44.5796 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 136.1908 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,1) 136.1951 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,8) -43.0345 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532223 -0.477274 0.197590 2 6 0 -1.532732 -0.483703 -0.144166 3 6 0 -0.725074 0.543504 0.121493 4 6 0 0.725925 0.536690 -0.118204 5 1 0 2.598429 -0.461928 0.025549 6 1 0 -2.598938 -0.458541 0.027071 7 1 0 -1.110206 1.481077 0.532718 8 1 0 1.112266 1.452414 -0.575010 9 1 0 1.186724 -1.392804 0.657194 10 1 0 -1.188659 -1.421140 -0.558382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083957 0.000000 3 C 2.478542 1.333432 0.000000 4 C 1.333403 2.478590 1.470680 0.000000 5 H 1.080106 4.134703 3.473582 2.127010 0.000000 6 H 4.134721 1.080162 2.127058 3.473659 5.197368 7 H 3.306037 2.120627 1.093835 2.164935 4.217399 8 H 2.120606 3.306084 2.164960 1.093838 2.496809 9 H 1.081111 2.977262 2.773308 2.129912 1.805108 10 H 2.977512 1.081088 2.130016 2.773534 3.950076 6 7 8 9 10 6 H 0.000000 7 H 2.496823 0.000000 8 H 4.217498 2.483398 0.000000 9 H 3.949828 3.681110 3.101473 0.000000 10 H 1.805059 3.101535 3.681283 2.668497 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 -1.538579 -0.477801 -0.102163 2 6 0 1.538601 -0.477756 0.102164 3 6 0 0.719379 0.543124 -0.152238 4 6 0 -0.719438 0.543106 0.152239 5 1 0 -2.596026 -0.457567 0.116984 6 1 0 2.596065 -0.457475 -0.117175 7 1 0 1.085280 1.470074 -0.603185 8 1 0 -1.085385 1.470013 0.603247 9 1 0 -1.213559 -1.404557 -0.554142 10 1 0 1.213851 -1.404524 0.554259 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5201510 5.5935562 4.6166854 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 70.6098850780 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: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant2NONPLANARretry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464522793296E-01 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.87D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -1.03430 -0.94203 -0.80283 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06360 0.16000 0.19573 0.21083 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112711 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112726 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851163 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851164 7 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.858770 0.000000 0.000000 0.000000 8 H 0.000000 0.858769 0.000000 0.000000 9 H 0.000000 0.000000 0.846225 0.000000 10 H 0.000000 0.000000 0.000000 0.846228 Mulliken charges: 1 1 C -0.331118 2 C -0.331127 3 C -0.112711 4 C -0.112726 5 H 0.148837 6 H 0.148836 7 H 0.141230 8 H 0.141231 9 H 0.153775 10 H 0.153772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028505 2 C -0.028519 3 C 0.028519 4 C 0.028506 APT charges: 1 1 C -0.427443 2 C -0.427452 3 C -0.085359 4 C -0.085381 5 H 0.195537 6 H 0.195527 7 H 0.149119 8 H 0.149122 9 H 0.168151 10 H 0.168162 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063755 2 C -0.063762 3 C 0.063759 4 C 0.063741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1432 Z= 0.0000 Tot= 0.1432 N-N= 7.060988507803D+01 E-N=-1.143401519159D+02 KE=-1.311231844169D+01 Exact polarizability: 50.222 -0.001 36.601 3.204 0.000 11.223 Approx polarizability: 30.378 -0.001 29.165 1.595 0.000 7.186 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7449 -3.3983 -0.6677 0.1052 0.1920 1.0383 Low frequencies --- 77.5631 281.8762 431.3014 Diagonal vibrational polarizability: 1.8273108 3.0086722 5.6197262 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.5625 281.8762 431.3014 Red. masses -- 1.6802 2.2351 1.3834 Frc consts -- 0.0060 0.1046 0.1516 IR Inten -- 0.2005 0.7312 7.4168 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 2 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 3 6 0.02 0.06 0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 4 6 -0.02 0.06 -0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 5 1 0.04 -0.05 -0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 6 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 7 1 0.15 0.17 0.44 0.03 -0.04 -0.24 0.12 0.16 0.20 8 1 -0.15 0.17 -0.44 -0.03 -0.04 0.24 0.12 -0.16 0.20 9 1 0.17 -0.18 0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 10 1 -0.17 -0.18 -0.39 -0.38 0.11 0.22 -0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6465 675.1712 915.4263 Red. masses -- 1.7108 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8365 0.5685 5.0078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 -0.03 2 6 -0.05 0.03 -0.02 0.02 -0.02 -0.01 -0.12 -0.01 0.03 3 6 0.09 0.14 0.02 0.03 0.02 0.11 -0.08 -0.01 0.02 4 6 0.09 -0.14 0.02 -0.03 0.02 -0.11 0.08 -0.01 -0.02 5 1 -0.11 0.38 -0.29 0.08 -0.17 0.52 0.14 0.52 0.16 6 1 -0.11 -0.38 -0.29 -0.08 -0.17 -0.52 -0.14 0.52 -0.16 7 1 -0.02 0.12 -0.07 0.08 -0.01 0.08 0.02 -0.06 -0.03 8 1 -0.02 -0.12 -0.07 -0.08 -0.01 -0.08 -0.02 -0.06 0.03 9 1 -0.27 -0.24 0.28 -0.15 0.12 -0.36 -0.36 -0.16 0.02 10 1 -0.27 0.24 0.28 0.15 0.12 0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.4133 973.0591 1038.6994 Red. masses -- 1.1660 1.3851 1.5465 Frc consts -- 0.6011 0.7727 0.9830 IR Inten -- 29.0197 4.7910 38.7625 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.03 -0.04 2 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 0.10 0.03 -0.04 3 6 0.01 0.02 0.07 0.05 0.05 0.11 -0.07 -0.08 0.00 4 6 0.01 -0.02 0.07 -0.05 0.05 -0.11 -0.07 0.08 0.00 5 1 0.06 0.03 0.23 -0.03 0.02 -0.08 0.12 0.42 0.20 6 1 0.06 -0.03 0.23 0.03 0.02 0.08 0.12 -0.42 0.20 7 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 -0.19 0.08 0.20 8 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 -0.19 -0.08 0.20 9 1 -0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 -0.20 0.09 10 1 -0.15 -0.05 -0.22 0.00 -0.10 -0.20 -0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1338 1046.8358 1136.9415 Red. masses -- 1.3423 1.3381 1.6118 Frc consts -- 0.8638 0.8639 1.2275 IR Inten -- 18.1138 134.7529 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.11 0.03 -0.05 0.10 -0.02 -0.05 -0.02 2 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 0.02 -0.05 0.02 3 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.11 0.06 -0.09 4 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.11 0.06 0.09 5 1 -0.09 0.18 -0.44 -0.07 0.21 -0.41 -0.04 0.04 -0.01 6 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 0.04 0.04 0.01 7 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 0.61 -0.11 0.00 8 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 -0.61 -0.11 0.00 9 1 -0.09 0.20 -0.47 -0.13 0.17 -0.45 -0.27 -0.12 0.00 10 1 0.09 0.19 0.45 -0.13 -0.18 -0.47 0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.4664 1286.0548 1328.6302 Red. masses -- 1.1424 1.3847 1.0874 Frc consts -- 1.0677 1.3494 1.1310 IR Inten -- 0.3129 0.2051 10.9272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 -0.02 0.06 0.02 0.02 0.03 0.01 2 6 -0.01 -0.05 0.03 0.02 0.06 -0.02 0.02 -0.03 0.01 3 6 0.04 0.01 -0.03 -0.09 -0.05 0.03 0.03 -0.03 0.00 4 6 0.04 -0.01 -0.03 0.09 -0.05 -0.03 0.03 0.03 0.00 5 1 0.00 0.05 0.02 0.01 0.08 0.04 -0.03 -0.46 -0.18 6 1 0.00 -0.05 0.02 -0.01 0.08 -0.04 -0.03 0.46 -0.18 7 1 -0.60 0.28 0.03 0.50 -0.29 -0.01 -0.14 0.04 0.02 8 1 -0.60 -0.28 0.03 -0.50 -0.29 0.01 -0.14 -0.04 0.02 9 1 0.19 0.12 0.01 0.33 0.16 0.02 -0.46 -0.15 0.04 10 1 0.19 -0.12 0.01 -0.33 0.16 -0.02 -0.46 0.14 0.04 16 17 18 A A A Frequencies -- 1350.5587 1778.4767 1789.6330 Red. masses -- 1.2735 8.4044 9.0953 Frc consts -- 1.3686 15.6623 17.1631 IR Inten -- 24.4770 2.3350 0.9367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 0.24 0.30 0.07 0.24 0.29 0.07 2 6 0.03 -0.06 0.02 0.24 -0.30 0.07 -0.24 0.28 -0.07 3 6 0.08 0.00 -0.02 -0.27 0.33 -0.07 0.37 -0.28 0.05 4 6 -0.08 0.00 0.02 -0.27 -0.33 -0.07 -0.38 -0.29 -0.05 5 1 0.02 0.49 0.20 0.20 -0.03 -0.08 0.19 0.01 -0.02 6 1 -0.02 0.49 -0.20 0.20 0.03 -0.08 -0.19 0.01 0.02 7 1 -0.09 0.06 0.00 0.23 0.06 -0.10 0.01 -0.20 0.09 8 1 0.09 0.06 0.00 0.23 -0.06 -0.10 -0.01 -0.20 -0.09 9 1 0.42 0.12 -0.04 -0.11 0.16 0.10 -0.11 0.18 0.08 10 1 -0.42 0.12 0.04 -0.11 -0.16 0.10 0.10 0.18 -0.08 19 20 21 A A A Frequencies -- 2721.5352 2723.5855 2746.4402 Red. masses -- 1.0802 1.0832 1.0830 Frc consts -- 4.7139 4.7341 4.8129 IR Inten -- 34.1316 0.0376 74.0234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 2 6 -0.04 -0.03 0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 3 6 0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 4 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 5 1 0.38 0.02 -0.07 0.42 0.02 -0.08 0.30 0.01 -0.05 6 1 0.39 -0.02 -0.07 -0.42 0.02 0.08 0.30 -0.01 -0.05 7 1 -0.13 -0.34 0.16 0.11 0.29 -0.14 0.19 0.50 -0.24 8 1 -0.13 0.33 0.16 -0.12 0.30 0.15 0.19 -0.50 -0.24 9 1 0.10 -0.38 -0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 10 1 0.11 0.39 -0.18 -0.10 -0.38 0.18 0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.4964 2784.6095 2790.6474 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8451 4.8198 4.8382 IR Inten -- 128.2313 140.7864 74.8701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.03 -0.03 -0.01 -0.03 -0.04 -0.01 2 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 0.03 -0.03 0.01 3 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.25 0.01 -0.05 0.49 -0.01 -0.10 0.49 -0.01 -0.10 6 1 -0.24 0.01 0.05 0.49 0.01 -0.10 -0.49 -0.01 0.10 7 1 -0.20 -0.52 0.25 -0.01 -0.04 0.02 0.00 0.02 -0.01 8 1 0.20 -0.53 -0.26 -0.01 0.04 0.02 0.00 0.02 0.01 9 1 0.05 -0.20 -0.09 -0.15 0.42 0.21 -0.15 0.43 0.21 10 1 -0.05 -0.20 0.09 -0.15 -0.43 0.21 0.15 0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.86285 322.64648 390.91709 X 0.99998 0.00000 -0.00660 Y 0.00000 1.00000 0.00000 Z 0.00660 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03280 0.26845 0.22157 Rotational constants (GHZ): 21.52015 5.59356 4.61669 Zero-point vibrational energy 206183.6 (Joules/Mol) 49.27906 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.60 405.56 620.55 865.63 971.42 (Kelvin) 1317.09 1345.85 1400.01 1494.45 1503.71 1506.16 1635.80 1812.09 1850.34 1911.60 1943.15 2558.83 2574.88 3915.68 3918.63 3951.51 3960.22 4006.43 4015.11 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051309 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.873 Vibration 1 0.599 1.964 3.952 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250807D-23 -23.600659 -54.342527 Total V=0 0.331968D+13 12.521096 28.830889 Vib (Bot) 0.436206D-35 -35.360309 -81.420119 Vib (Bot) 1 0.265618D+01 0.424258 0.976889 Vib (Bot) 2 0.681402D+00 -0.166597 -0.383603 Vib (Bot) 3 0.403573D+00 -0.394078 -0.907397 Vib (Bot) 4 0.247765D+00 -0.605960 -1.395275 Vib (V=0) 0.577360D+01 0.761447 1.753297 Vib (V=0) 1 0.320283D+01 0.505534 1.164035 Vib (V=0) 2 0.134517D+01 0.128776 0.296519 Vib (V=0) 3 0.114255D+01 0.057875 0.133263 Vib (V=0) 4 0.105802D+01 0.024494 0.056400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368160D+05 4.566037 10.513689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009289 -0.000020855 0.000021501 2 6 -0.000022893 0.000014527 -0.000001502 3 6 -0.000077364 0.000017048 0.000016605 4 6 0.000052953 0.000046932 -0.000040125 5 1 0.000007037 -0.000008512 -0.000013024 6 1 0.000017782 -0.000002085 0.000006639 7 1 0.000012791 -0.000014122 -0.000009309 8 1 -0.000015223 -0.000010162 0.000016564 9 1 -0.000003678 -0.000010990 0.000010070 10 1 0.000019306 -0.000011782 -0.000007417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077364 RMS 0.000024088 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050538 RMS 0.000017433 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02099 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10480 Eigenvalues --- 0.10540 0.10953 0.11247 0.13352 0.14007 Eigenvalues --- 0.26894 0.26927 0.27507 0.27644 0.28096 Eigenvalues --- 0.28165 0.42704 0.77722 0.78885 Angle between quadratic step and forces= 51.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040148 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51977 0.00004 0.00000 0.00005 0.00005 2.51982 R2 2.04110 0.00001 0.00000 0.00002 0.00002 2.04113 R3 2.04300 0.00001 0.00000 0.00005 0.00005 2.04305 R4 2.51982 -0.00001 0.00000 0.00000 0.00000 2.51982 R5 2.04121 -0.00002 0.00000 -0.00008 -0.00008 2.04113 R6 2.04296 0.00002 0.00000 0.00009 0.00009 2.04305 R7 2.77918 0.00005 0.00000 0.00020 0.00020 2.77938 R8 2.06705 -0.00002 0.00000 -0.00013 -0.00013 2.06692 R9 2.06705 -0.00002 0.00000 -0.00013 -0.00013 2.06692 A1 2.15122 0.00000 0.00000 0.00003 0.00003 2.15126 A2 2.15484 0.00000 0.00000 -0.00002 -0.00002 2.15483 A3 1.97709 0.00000 0.00000 -0.00002 -0.00002 1.97708 A4 2.15118 0.00001 0.00000 0.00008 0.00008 2.15126 A5 2.15502 -0.00002 0.00000 -0.00019 -0.00019 2.15483 A6 1.97696 0.00001 0.00000 0.00011 0.00011 1.97708 A7 2.16706 -0.00003 0.00000 -0.00026 -0.00026 2.16680 A8 2.11992 0.00002 0.00000 0.00022 0.00022 2.12013 A9 1.99613 0.00001 0.00000 0.00004 0.00004 1.99617 A10 2.16702 -0.00003 0.00000 -0.00023 -0.00023 2.16680 A11 2.11992 0.00002 0.00000 0.00022 0.00022 2.12013 A12 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 D1 -3.12845 -0.00001 0.00000 -0.00048 -0.00048 -3.12893 D2 -0.00122 -0.00001 0.00000 -0.00052 -0.00052 -0.00174 D3 0.00512 0.00000 0.00000 -0.00028 -0.00028 0.00484 D4 3.13236 0.00000 0.00000 -0.00032 -0.00032 3.13203 D5 -3.12863 -0.00001 0.00000 -0.00030 -0.00030 -3.12893 D6 -0.00148 -0.00001 0.00000 -0.00026 -0.00026 -0.00174 D7 0.00497 0.00000 0.00000 -0.00013 -0.00013 0.00484 D8 3.13212 0.00000 0.00000 -0.00009 -0.00009 3.13203 D9 -0.77806 0.00000 0.00000 0.00009 0.00009 -0.77798 D10 2.37698 0.00000 0.00000 0.00012 0.00012 2.37710 D11 2.37705 0.00000 0.00000 0.00005 0.00005 2.37710 D12 -0.75109 0.00000 0.00000 0.00008 0.00008 -0.75101 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001143 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-3.516370D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0802 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4707 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.2561 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.4634 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2791 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.2535 -DE/DX = 0.0 ! ! A5 A(3,2,10) 123.4733 -DE/DX = 0.0 ! ! A6 A(6,2,10) 113.2717 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1632 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.4622 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3699 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1612 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.4624 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3718 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.2472 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.0699 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 0.2935 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 179.4708 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -179.2575 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) -0.0849 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 0.2847 -DE/DX = 0.0 ! ! D8 D(10,2,3,7) 179.4574 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -44.5796 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 136.1908 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) 136.1951 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) -43.0345 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C4H6|EJR15|12-Dec-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exerci se1_dielsalder_optreactant2NONPLANARretry||0,1|C,1.5322231598,-0.47727 39475,0.1975899475|C,-1.5327324549,-0.4837025531,-0.1441657166|C,-0.72 50740641,0.543504421,0.1214932977|C,0.7259253369,0.5366896929,-0.11820 41343|H,2.5984287905,-0.4619277743,0.0255489458|H,-2.5989380244,-0.458 541259,0.0270709375|H,-1.1102056172,1.4810772484,0.5327177605|H,1.1122 663364,1.452413706,-0.575010277|H,1.1867242804,-1.3928039389,0.6571937 677|H,-1.1886593134,-1.4211401754,-0.5583821388||Version=EM64W-G09RevD .01|State=1-A|HF=0.0464523|RMSD=3.363e-010|RMSF=2.409e-005|ZeroPoint=0 .0785312|Thermal=0.0834488|Dipole=-0.0000204,0.0563124,-0.0013832|Dipo 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is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 10:51:47 2017.