Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4940. 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 23-Nov-2016 ****************************************** %chk=H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt=noeigen 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.22714 2.36744 0.55669 C -3.06307 1.31514 0.4363 C -2.60244 0.11172 0.03606 C -1.28761 -0.04965 -0.24986 H -1.27619 2.35411 0.06637 H -2.5152 3.21524 1.14248 H -4.10226 1.43628 0.66059 H -3.27529 -0.71519 -0.05559 H -0.70214 0.78823 -0.56619 H -0.83497 -1.01495 -0.15927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3493 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3493 estimate D2E/DX2 ! ! R5 R(2,7) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3552 estimate D2E/DX2 ! ! R7 R(3,8) 1.07 estimate D2E/DX2 ! ! R8 R(4,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.65 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.65 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,4,10) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 18.6123 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -161.3877 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -161.3877 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 18.6123 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,8) -180.0 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,9) -26.0303 estimate D2E/DX2 ! ! D10 D(2,3,4,10) 153.9697 estimate D2E/DX2 ! ! D11 D(8,3,4,9) 153.9697 estimate D2E/DX2 ! ! D12 D(8,3,4,10) -26.0303 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 -2.227142 2.367438 0.556688 2 6 0 -3.063069 1.315145 0.436295 3 6 0 -2.602445 0.111723 0.036057 4 6 0 -1.287615 -0.049653 -0.249858 5 1 0 -1.276190 2.354111 0.066368 6 1 0 -2.515196 3.215242 1.142481 7 1 0 -4.102261 1.436275 0.660593 8 1 0 -3.275291 -0.715185 -0.055592 9 1 0 -0.702139 0.788231 -0.566193 10 1 0 -0.834965 -1.014951 -0.159267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349292 0.000000 3 C 2.345241 1.349292 0.000000 4 C 2.715797 2.342161 1.355200 0.000000 5 H 1.070000 2.099817 2.605412 2.424502 0.000000 6 H 1.070000 2.099817 3.296000 3.755676 1.853294 7 H 2.096170 1.070000 2.096170 3.310458 3.030214 8 H 3.313015 2.099817 1.070000 2.105120 3.664950 9 H 2.465845 2.618514 2.105120 1.070000 1.783717 10 H 3.727104 3.278489 2.105120 1.070000 3.405315 6 7 8 9 10 6 H 0.000000 7 H 2.432224 0.000000 8 H 4.178682 2.413624 0.000000 9 H 3.478092 3.672301 3.023589 0.000000 10 H 4.734159 4.166041 2.460853 1.853294 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 1.356845 -0.546381 0.023380 2 6 0 0.675419 0.617414 -0.019396 3 6 0 -0.673839 0.625897 -0.023982 4 6 0 -1.358936 -0.542743 0.014617 5 1 0 0.870014 -1.461465 -0.242171 6 1 0 2.384052 -0.554197 0.322852 7 1 0 1.210688 1.543399 -0.050004 8 1 0 -1.202893 1.555327 -0.058096 9 1 0 -0.909691 -1.438872 -0.359591 10 1 0 -2.349100 -0.569315 0.419301 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0070958 7.0689464 5.2051514 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 72.2821184063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.784183572373E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0059 ********************************************************************** 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 -- -1.08244 -0.93027 -0.83043 -0.66950 -0.63734 Alpha occ. eigenvalues -- -0.55723 -0.50984 -0.48201 -0.45540 -0.42875 Alpha occ. eigenvalues -- -0.33230 Alpha virt. eigenvalues -- -0.00360 0.07289 0.17970 0.18504 0.21633 Alpha virt. eigenvalues -- 0.21776 0.22372 0.22558 0.23638 0.23805 Alpha virt. eigenvalues -- 0.24902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.310007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.133172 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.133136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.310989 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846718 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853323 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 0.857342 0.000000 0.000000 0.000000 8 H 0.000000 0.856029 0.000000 0.000000 9 H 0.000000 0.000000 0.846860 0.000000 10 H 0.000000 0.000000 0.000000 0.852425 Mulliken charges: 1 1 C -0.310007 2 C -0.133172 3 C -0.133136 4 C -0.310989 5 H 0.153282 6 H 0.146677 7 H 0.142658 8 H 0.143971 9 H 0.153140 10 H 0.147575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010048 2 C 0.009486 3 C 0.010835 4 C -0.010273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0055 Y= 0.0406 Z= -0.0793 Tot= 0.0892 N-N= 7.228211840628D+01 E-N=-1.173575301972D+02 KE=-1.321886792530D+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 -0.016310992 0.006178077 0.005191018 2 6 -0.029914513 0.099868597 0.021146254 3 6 0.049049979 -0.088602234 -0.039513781 4 6 -0.012466522 -0.016968680 -0.001952522 5 1 0.010458632 0.006430588 0.005835341 6 1 0.002315616 0.009792819 -0.004259070 7 1 -0.014268965 -0.000172966 0.010271979 8 1 -0.007697591 -0.014294118 0.007934494 9 1 0.012952713 0.001041112 0.005909734 10 1 0.005881643 -0.003273194 -0.010563447 ------------------------------------------------------------------- Cartesian Forces: Max 0.099868597 RMS 0.028989792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136515078 RMS 0.026934932 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02720 0.02760 0.02760 Eigenvalues --- 0.02760 0.02760 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.55172 0.55172 RFO step: Lambda=-5.26298626D-02 EMin= 2.68137383D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.20439834 RMS(Int)= 0.00697380 Iteration 2 RMS(Cart)= 0.01118281 RMS(Int)= 0.00003757 Iteration 3 RMS(Cart)= 0.00007722 RMS(Int)= 0.00000446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54979 0.01588 0.00000 0.02347 0.02347 2.57326 R2 2.02201 0.00654 0.00000 0.01375 0.01375 2.03575 R3 2.02201 0.00480 0.00000 0.01010 0.01010 2.03210 R4 2.54979 0.13652 0.00000 0.20171 0.20171 2.75150 R5 2.02201 0.01599 0.00000 0.03361 0.03361 2.05561 R6 2.56096 0.00986 0.00000 0.01487 0.01487 2.57583 R7 2.02201 0.01521 0.00000 0.03196 0.03196 2.05396 R8 2.02201 0.00616 0.00000 0.01294 0.01294 2.03494 R9 2.02201 0.00455 0.00000 0.00955 0.00955 2.03156 A1 2.09440 0.00872 0.00000 0.03661 0.03661 2.13100 A2 2.09440 0.00298 0.00000 0.01253 0.01253 2.10693 A3 2.09440 -0.01170 0.00000 -0.04914 -0.04914 2.04525 A4 2.10661 0.03362 0.00000 0.11011 0.11010 2.21671 A5 2.08829 -0.01664 0.00000 -0.05434 -0.05435 2.03394 A6 2.08829 -0.01698 0.00000 -0.05577 -0.05579 2.03250 A7 2.09440 0.03511 0.00000 0.11499 0.11499 2.20939 A8 2.09440 -0.01736 0.00000 -0.05669 -0.05670 2.03770 A9 2.09440 -0.01775 0.00000 -0.05830 -0.05830 2.03609 A10 2.09440 0.00793 0.00000 0.03329 0.03329 2.12768 A11 2.09440 0.00310 0.00000 0.01302 0.01302 2.10742 A12 2.09440 -0.01103 0.00000 -0.04631 -0.04632 2.04808 D1 0.32485 -0.00509 0.00000 -0.05662 -0.05662 0.26823 D2 -2.81675 -0.00599 0.00000 -0.06672 -0.06672 -2.88347 D3 -2.81675 -0.00533 0.00000 -0.05928 -0.05928 -2.87603 D4 0.32485 -0.00623 0.00000 -0.06938 -0.06938 0.25546 D5 0.00000 -0.00038 0.00000 -0.00425 -0.00425 -0.00425 D6 -3.14159 -0.00082 0.00000 -0.00914 -0.00914 3.13246 D7 -3.14159 0.00052 0.00000 0.00585 0.00585 -3.13574 D8 0.00000 0.00009 0.00000 0.00096 0.00096 0.00096 D9 -0.45431 0.00751 0.00000 0.08448 0.08448 -0.36983 D10 2.68728 0.00797 0.00000 0.08956 0.08956 2.77684 D11 2.68728 0.00795 0.00000 0.08937 0.08937 2.77665 D12 -0.45431 0.00840 0.00000 0.09445 0.09445 -0.35987 Item Value Threshold Converged? Maximum Force 0.136515 0.000450 NO RMS Force 0.026935 0.000300 NO Maximum Displacement 0.554755 0.001800 NO RMS Displacement 0.210691 0.001200 NO Predicted change in Energy=-2.963741D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305709 2.531185 0.601157 2 6 0 -3.024276 1.383532 0.456894 3 6 0 -2.524703 0.084684 0.028582 4 6 0 -1.240550 -0.219779 -0.312318 5 1 0 -1.322000 2.647674 0.177759 6 1 0 -2.707339 3.365718 1.147609 7 1 0 -4.084035 1.440448 0.695529 8 1 0 -3.247486 -0.725597 -0.020456 9 1 0 -0.537225 0.537416 -0.614950 10 1 0 -0.892991 -1.236905 -0.292235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361711 0.000000 3 C 2.522136 1.456033 0.000000 4 C 3.088172 2.518725 1.363070 0.000000 5 H 1.077274 2.138625 2.835078 2.910171 0.000000 6 H 1.075342 2.122875 3.471421 4.139885 1.837215 7 H 2.088314 1.087784 2.171274 3.443474 3.058483 8 H 3.446735 2.173963 1.086911 2.090175 3.889184 9 H 2.929431 2.837285 2.137561 1.076845 2.386933 10 H 4.122187 3.459807 2.124148 1.075056 3.936356 6 7 8 9 10 6 H 0.000000 7 H 2.409634 0.000000 8 H 4.288939 2.429856 0.000000 9 H 3.976845 3.887503 3.048630 0.000000 10 H 5.152587 4.280964 2.424654 1.838186 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 1.544184 -0.514805 0.022660 2 6 0 0.727535 0.573939 -0.021827 3 6 0 -0.728492 0.577907 -0.023093 4 6 0 -1.543980 -0.513624 0.015615 5 1 0 1.183496 -1.509550 -0.179593 6 1 0 2.587256 -0.409653 0.262043 7 1 0 1.214790 1.546059 -0.050786 8 1 0 -1.215062 1.549343 -0.053728 9 1 0 -1.201271 -1.490881 -0.279539 10 1 0 -2.564693 -0.425818 0.341469 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7649997 5.6480334 4.4655143 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 70.3967976202 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008094 -0.000315 -0.000958 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.571036128388E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 -0.013064300 -0.030150663 -0.006309648 2 6 0.013117461 0.028390482 -0.002902868 3 6 0.028735940 -0.006519357 -0.012843013 4 6 -0.030448136 0.012571191 0.007551151 5 1 0.002585976 0.000836993 0.005857000 6 1 0.000564084 0.004579537 -0.004382701 7 1 -0.003185749 -0.005941172 0.005169721 8 1 -0.004719927 -0.001777452 0.008875664 9 1 0.004835695 -0.001117717 0.007157400 10 1 0.001578956 -0.000871842 -0.008172707 ------------------------------------------------------------------- Cartesian Forces: Max 0.030448136 RMS 0.012497857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026640201 RMS 0.007777535 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.13D-02 DEPred=-2.96D-02 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1133D+00 Trust test= 7.19D-01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02594 0.02682 0.02720 0.02744 0.02760 Eigenvalues --- 0.02760 0.02760 0.15533 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16141 0.21997 0.25255 Eigenvalues --- 0.36792 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37245 0.49210 0.54589 0.75663 RFO step: Lambda=-1.18063068D-02 EMin= 2.59366344D-02 Quartic linear search produced a step of 0.03375. Iteration 1 RMS(Cart)= 0.09252458 RMS(Int)= 0.00647436 Iteration 2 RMS(Cart)= 0.00685322 RMS(Int)= 0.00009108 Iteration 3 RMS(Cart)= 0.00003187 RMS(Int)= 0.00008553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57326 -0.02659 0.00079 -0.04517 -0.04438 2.52888 R2 2.03575 0.00015 0.00046 0.00180 0.00226 2.03802 R3 2.03210 0.00112 0.00034 0.00396 0.00430 2.03640 R4 2.75150 -0.00280 0.00681 0.01525 0.02206 2.77356 R5 2.05561 0.00393 0.00113 0.01373 0.01487 2.07048 R6 2.57583 -0.02664 0.00050 -0.04719 -0.04669 2.52914 R7 2.05396 0.00406 0.00108 0.01392 0.01500 2.06897 R8 2.03494 0.00036 0.00044 0.00227 0.00271 2.03765 R9 2.03156 0.00118 0.00032 0.00408 0.00440 2.03596 A1 2.13100 0.00172 0.00124 0.01412 0.01534 2.14634 A2 2.10693 0.00283 0.00042 0.01797 0.01838 2.12531 A3 2.04525 -0.00455 -0.00166 -0.03206 -0.03374 2.01152 A4 2.21671 -0.00624 0.00372 -0.01546 -0.01179 2.20492 A5 2.03394 0.00816 -0.00183 0.03730 0.03542 2.06936 A6 2.03250 -0.00192 -0.00188 -0.02197 -0.02389 2.00861 A7 2.20939 -0.00518 0.00388 -0.01030 -0.00644 2.20294 A8 2.03770 -0.00252 -0.00191 -0.02476 -0.02670 2.01100 A9 2.03609 0.00770 -0.00197 0.03499 0.03299 2.06909 A10 2.12768 0.00205 0.00112 0.01571 0.01681 2.14450 A11 2.10742 0.00266 0.00044 0.01705 0.01747 2.12489 A12 2.04808 -0.00472 -0.00156 -0.03271 -0.03429 2.01379 D1 0.26823 -0.00459 -0.00191 -0.12628 -0.12807 0.14016 D2 -2.88347 -0.00520 -0.00225 -0.14303 -0.14541 -3.02887 D3 -2.87603 -0.00415 -0.00200 -0.11540 -0.11727 -2.99330 D4 0.25546 -0.00476 -0.00234 -0.13214 -0.13461 0.12086 D5 -0.00425 -0.00003 -0.00014 -0.00155 -0.00168 -0.00592 D6 3.13246 -0.00056 -0.00031 -0.01613 -0.01619 3.11627 D7 -3.13574 0.00053 0.00020 0.01489 0.01484 -3.12091 D8 0.00096 0.00001 0.00003 0.00031 0.00032 0.00128 D9 -0.36983 0.00668 0.00285 0.18754 0.19028 -0.17955 D10 2.77684 0.00622 0.00302 0.17622 0.17913 2.95597 D11 2.77665 0.00723 0.00302 0.20225 0.20537 2.98202 D12 -0.35987 0.00677 0.00319 0.19094 0.19423 -0.16563 Item Value Threshold Converged? Maximum Force 0.026640 0.000450 NO RMS Force 0.007778 0.000300 NO Maximum Displacement 0.308302 0.001800 NO RMS Displacement 0.092417 0.001200 NO Predicted change in Energy=-6.833657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311087 2.516596 0.576825 2 6 0 -3.022343 1.388458 0.466036 3 6 0 -2.514976 0.078954 0.039499 4 6 0 -1.256110 -0.203778 -0.316214 5 1 0 -1.291353 2.603406 0.236666 6 1 0 -2.723758 3.405902 1.024148 7 1 0 -4.083951 1.409768 0.736198 8 1 0 -3.253361 -0.729429 0.037628 9 1 0 -0.508826 0.556569 -0.477831 10 1 0 -0.920549 -1.218071 -0.455382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338228 0.000000 3 C 2.504474 1.467705 0.000000 4 C 3.051382 2.503339 1.338361 0.000000 5 H 1.078471 2.127212 2.812292 2.861328 0.000000 6 H 1.077618 2.114408 3.475876 4.120722 1.820964 7 H 2.096071 1.095652 2.172128 3.421664 3.077808 8 H 3.422761 2.173096 1.094850 2.095357 3.872580 9 H 2.863940 2.810817 2.126120 1.078277 2.304864 10 H 4.116647 3.472829 2.114090 1.077385 3.901296 6 7 8 9 10 6 H 0.000000 7 H 2.432610 0.000000 8 H 4.284234 2.398759 0.000000 9 H 3.909037 3.870831 3.074404 0.000000 10 H 5.178967 4.281648 2.433894 1.821912 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 1.525849 -0.507777 0.011241 2 6 0 0.733529 0.570357 -0.015443 3 6 0 -0.734175 0.571127 -0.014248 4 6 0 -1.525530 -0.507993 0.007375 5 1 0 1.151327 -1.514113 -0.089362 6 1 0 2.592105 -0.425184 0.143671 7 1 0 1.198562 1.562424 -0.014576 8 1 0 -1.200197 1.561845 -0.013894 9 1 0 -1.153076 -1.509802 -0.135234 10 1 0 -2.586760 -0.429457 0.175843 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0757945 5.7451391 4.5213927 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 70.6134103951 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000204 -0.000251 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.490907555090E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000864001 -0.006658478 -0.001585619 2 6 -0.000601529 0.001922853 -0.001807526 3 6 0.000867120 -0.000209834 -0.002318454 4 6 -0.005161308 0.004240164 0.001784588 5 1 0.001693748 0.001248365 0.002638009 6 1 0.000647539 0.003125544 -0.002526155 7 1 0.000162824 -0.003161884 0.001499074 8 1 -0.001612422 0.000803128 0.004022626 9 1 0.003114322 -0.001045543 0.002845698 10 1 0.001753709 -0.000264316 -0.004552240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006658478 RMS 0.002653982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004474105 RMS 0.002355157 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.01D-03 DEPred=-6.83D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 8.4853D-01 1.4404D+00 Trust test= 1.17D+00 RLast= 4.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01948 0.02687 0.02728 0.02734 0.02760 Eigenvalues --- 0.02761 0.02816 0.14310 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16136 0.21997 0.25007 Eigenvalues --- 0.36799 0.37230 0.37230 0.37230 0.37240 Eigenvalues --- 0.37331 0.52840 0.54635 0.75741 RFO step: Lambda=-1.36730211D-03 EMin= 1.94832228D-02 Quartic linear search produced a step of 0.60105. Iteration 1 RMS(Cart)= 0.08876229 RMS(Int)= 0.00600842 Iteration 2 RMS(Cart)= 0.00626818 RMS(Int)= 0.00007286 Iteration 3 RMS(Cart)= 0.00001973 RMS(Int)= 0.00006993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52888 -0.00126 -0.02667 0.02103 -0.00564 2.52324 R2 2.03802 0.00087 0.00136 0.00349 0.00485 2.04286 R3 2.03640 0.00128 0.00258 0.00391 0.00650 2.04290 R4 2.77356 -0.00402 0.01326 -0.00912 0.00414 2.77770 R5 2.07048 0.00015 0.00894 -0.00479 0.00414 2.07462 R6 2.52914 -0.00092 -0.02806 0.02260 -0.00547 2.52367 R7 2.06897 0.00049 0.00902 -0.00355 0.00547 2.07444 R8 2.03765 0.00099 0.00163 0.00373 0.00535 2.04300 R9 2.03596 0.00138 0.00265 0.00425 0.00690 2.04286 A1 2.14634 0.00108 0.00922 0.00511 0.01424 2.16058 A2 2.12531 0.00197 0.01105 0.01030 0.02126 2.14657 A3 2.01152 -0.00305 -0.02028 -0.01521 -0.03558 1.97594 A4 2.20492 -0.00329 -0.00708 -0.00879 -0.01597 2.18895 A5 2.06936 0.00445 0.02129 0.01601 0.03722 2.10658 A6 2.00861 -0.00116 -0.01436 -0.00652 -0.02096 1.98764 A7 2.20294 -0.00301 -0.00387 -0.00936 -0.01329 2.18965 A8 2.01100 -0.00146 -0.01605 -0.00778 -0.02388 1.98712 A9 2.06909 0.00447 0.01983 0.01755 0.03732 2.10641 A10 2.14450 0.00125 0.01011 0.00574 0.01578 2.16028 A11 2.12489 0.00199 0.01050 0.01104 0.02148 2.14637 A12 2.01379 -0.00324 -0.02061 -0.01665 -0.03733 1.97646 D1 0.14016 -0.00235 -0.07698 -0.03907 -0.11613 0.02403 D2 -3.02887 -0.00200 -0.08740 -0.00635 -0.09366 -3.12254 D3 -2.99330 -0.00276 -0.07049 -0.07037 -0.14094 -3.13423 D4 0.12086 -0.00241 -0.08091 -0.03765 -0.11847 0.00239 D5 -0.00592 0.00005 -0.00101 0.00299 0.00195 -0.00397 D6 3.11627 0.00034 -0.00973 0.02818 0.01829 3.13456 D7 -3.12091 -0.00036 0.00892 -0.02906 -0.01998 -3.14089 D8 0.00128 -0.00007 0.00020 -0.00387 -0.00364 -0.00236 D9 -0.17955 0.00320 0.11437 0.04511 0.15954 -0.02002 D10 2.95597 0.00352 0.10767 0.07251 0.18024 3.13622 D11 2.98202 0.00296 0.12344 0.01943 0.14281 3.12483 D12 -0.16563 0.00328 0.11674 0.04683 0.16352 -0.00212 Item Value Threshold Converged? Maximum Force 0.004474 0.000450 NO RMS Force 0.002355 0.000300 NO Maximum Displacement 0.299009 0.001800 NO RMS Displacement 0.088695 0.001200 NO Predicted change in Energy=-2.241259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309251 2.502558 0.565462 2 6 0 -3.027879 1.379612 0.491719 3 6 0 -2.517925 0.068307 0.066263 4 6 0 -1.263423 -0.189420 -0.312253 5 1 0 -1.264697 2.566806 0.294500 6 1 0 -2.723912 3.446456 0.890727 7 1 0 -4.091566 1.376052 0.763415 8 1 0 -3.272941 -0.728381 0.083071 9 1 0 -0.484787 0.558964 -0.361721 10 1 0 -0.929932 -1.172579 -0.613611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335242 0.000000 3 C 2.493656 1.469893 0.000000 4 C 3.018424 2.494301 1.335467 0.000000 5 H 1.081037 2.134745 2.804491 2.822221 0.000000 6 H 1.081057 2.126840 3.483398 4.098754 1.805153 7 H 2.117746 1.097844 2.161611 3.406781 3.103058 8 H 3.405931 2.161176 1.097745 2.117764 3.864713 9 H 2.822391 2.805199 2.134845 1.081111 2.251736 10 H 4.098702 3.483793 2.126910 1.081034 3.862607 6 7 8 9 10 6 H 0.000000 7 H 2.484604 0.000000 8 H 4.287540 2.358316 0.000000 9 H 3.862630 3.865543 3.103047 0.000000 10 H 5.178501 4.288082 2.484425 1.805504 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 1.509010 -0.510482 0.003190 2 6 0 0.735157 0.577632 -0.002378 3 6 0 -0.734735 0.577594 -0.000782 4 6 0 -1.509414 -0.510219 0.002146 5 1 0 1.125516 -1.521097 -0.012025 6 1 0 2.589081 -0.464622 0.008420 7 1 0 1.179623 1.581479 -0.004081 8 1 0 -1.178687 1.581561 0.000850 9 1 0 -1.126218 -1.521006 -0.014319 10 1 0 -2.589420 -0.463470 0.008104 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7240042 5.8425015 4.5576792 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 70.6600891889 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000359 0.000028 0.000156 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469604002121E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 -0.000797994 0.000046205 -0.001164562 2 6 -0.000671306 -0.001189344 0.000209825 3 6 -0.001074188 0.000115434 0.000382621 4 6 -0.001056403 0.000201422 -0.000877690 5 1 -0.000027211 -0.000149048 0.000742268 6 1 0.000244143 -0.000310380 0.000002455 7 1 0.001714988 0.000642683 -0.000049117 8 1 0.001666663 0.000639460 -0.000050068 9 1 -0.000008686 -0.000343644 0.000585427 10 1 0.000009994 0.000347212 0.000218842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714988 RMS 0.000708284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675870 RMS 0.000618581 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.13D-03 DEPred=-2.24D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 1.4270D+00 1.2387D+00 Trust test= 9.51D-01 RLast= 4.13D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01975 0.02701 0.02727 0.02735 0.02760 Eigenvalues --- 0.02793 0.02826 0.14600 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16241 0.21998 0.24935 Eigenvalues --- 0.37038 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37279 0.52860 0.54628 0.75398 RFO step: Lambda=-8.42965510D-05 EMin= 1.97530271D-02 Quartic linear search produced a step of 0.03545. Iteration 1 RMS(Cart)= 0.00747013 RMS(Int)= 0.00007454 Iteration 2 RMS(Cart)= 0.00008734 RMS(Int)= 0.00003428 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52324 -0.00068 -0.00020 -0.00052 -0.00072 2.52252 R2 2.04286 -0.00022 0.00017 -0.00056 -0.00039 2.04247 R3 2.04290 -0.00036 0.00023 -0.00100 -0.00077 2.04213 R4 2.77770 -0.00109 0.00015 -0.00149 -0.00134 2.77636 R5 2.07462 -0.00168 0.00015 -0.00471 -0.00456 2.07006 R6 2.52367 -0.00101 -0.00019 -0.00118 -0.00137 2.52230 R7 2.07444 -0.00161 0.00019 -0.00453 -0.00434 2.07010 R8 2.04300 -0.00027 0.00019 -0.00071 -0.00052 2.04248 R9 2.04286 -0.00037 0.00024 -0.00103 -0.00079 2.04207 A1 2.16058 -0.00001 0.00050 0.00007 0.00048 2.16106 A2 2.14657 0.00009 0.00075 0.00057 0.00123 2.14780 A3 1.97594 -0.00007 -0.00126 -0.00030 -0.00164 1.97429 A4 2.18895 -0.00035 -0.00057 -0.00084 -0.00141 2.18754 A5 2.10658 -0.00056 0.00132 -0.00468 -0.00336 2.10322 A6 1.98764 0.00091 -0.00074 0.00553 0.00479 1.99243 A7 2.18965 -0.00046 -0.00047 -0.00143 -0.00191 2.18775 A8 1.98712 0.00100 -0.00085 0.00606 0.00521 1.99233 A9 2.10641 -0.00053 0.00132 -0.00462 -0.00330 2.10311 A10 2.16028 0.00000 0.00056 0.00012 0.00061 2.16089 A11 2.14637 0.00010 0.00076 0.00062 0.00131 2.14768 A12 1.97646 -0.00010 -0.00132 -0.00047 -0.00187 1.97459 D1 0.02403 -0.00064 -0.00412 -0.02218 -0.02630 -0.00227 D2 -3.12254 -0.00059 -0.00332 -0.02018 -0.02350 3.13715 D3 -3.13423 0.00009 -0.00500 0.00455 -0.00045 -3.13469 D4 0.00239 0.00014 -0.00420 0.00655 0.00235 0.00474 D5 -0.00397 0.00002 0.00007 0.00052 0.00059 -0.00339 D6 3.13456 0.00002 0.00065 0.00109 0.00174 3.13629 D7 -3.14089 -0.00003 -0.00071 -0.00134 -0.00204 3.14025 D8 -0.00236 -0.00002 -0.00013 -0.00076 -0.00089 -0.00325 D9 -0.02002 0.00053 0.00566 0.01790 0.02355 0.00354 D10 3.13622 -0.00011 0.00639 -0.00644 -0.00005 3.13617 D11 3.12483 0.00052 0.00506 0.01726 0.02232 -3.13603 D12 -0.00212 -0.00012 0.00580 -0.00708 -0.00128 -0.00340 Item Value Threshold Converged? Maximum Force 0.001676 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.017490 0.001800 NO RMS Displacement 0.007455 0.001200 NO Predicted change in Energy=-4.477835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310949 2.501563 0.558293 2 6 0 -3.029320 1.378443 0.491978 3 6 0 -2.519837 0.067736 0.066567 4 6 0 -1.267084 -0.186164 -0.317723 5 1 0 -1.262378 2.560929 0.303013 6 1 0 -2.722731 3.446423 0.883066 7 1 0 -4.089390 1.379291 0.768049 8 1 0 -3.268267 -0.731936 0.086129 9 1 0 -0.485768 0.559854 -0.352465 10 1 0 -0.930589 -1.167763 -0.619331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334860 0.000000 3 C 2.491775 1.469184 0.000000 4 C 3.013460 2.491804 1.334741 0.000000 5 H 1.080830 2.134494 2.802342 2.816355 0.000000 6 H 1.080648 2.126848 3.481862 4.093469 1.803660 7 H 2.113373 1.095429 2.162348 3.405138 3.099117 8 H 3.405131 2.162293 1.095448 2.113220 3.861812 9 H 2.816204 2.802290 2.134293 1.080835 2.244344 10 H 4.093427 3.481787 2.126646 1.080616 3.855379 6 7 8 9 10 6 H 0.000000 7 H 2.480730 0.000000 8 H 4.288520 2.365701 0.000000 9 H 3.855233 3.861751 3.098934 0.000000 10 H 5.172975 4.288395 2.480395 1.803813 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 1.506736 -0.510267 -0.000443 2 6 0 0.734577 0.578595 -0.001130 3 6 0 -0.734607 0.578460 0.000238 4 6 0 -1.506724 -0.510285 -0.001324 5 1 0 1.122253 -1.520393 0.003261 6 1 0 2.586515 -0.467242 0.004752 7 1 0 1.182790 1.578130 -0.000791 8 1 0 -1.182904 1.577968 0.004662 9 1 0 -1.122087 -1.520364 -0.000622 10 1 0 -2.586461 -0.467120 0.004689 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7221156 5.8574522 4.5666299 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 70.6920492771 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 -0.000086 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469212985740E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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 0.000306954 0.000248792 0.000645782 2 6 -0.000396753 -0.000892508 -0.000128920 3 6 -0.001067539 0.000362242 0.000307173 4 6 0.000642191 -0.000281779 0.000430122 5 1 -0.000094341 0.000032725 -0.000207175 6 1 -0.000035068 -0.000064521 -0.000295449 7 1 0.000401297 0.000245684 -0.000131599 8 1 0.000414832 0.000175710 -0.000179415 9 1 -0.000081120 0.000022340 -0.000246169 10 1 -0.000090454 0.000151316 -0.000194349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067539 RMS 0.000380428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480592 RMS 0.000220327 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 3 4 5 DE= -3.91D-05 DEPred=-4.48D-05 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 2.0833D+00 1.4837D-01 Trust test= 8.73D-01 RLast= 4.95D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.01809 0.02716 0.02723 0.02728 0.02760 Eigenvalues --- 0.02786 0.04161 0.13823 0.15282 0.16000 Eigenvalues --- 0.16000 0.16002 0.16030 0.21993 0.24836 Eigenvalues --- 0.34216 0.37222 0.37230 0.37230 0.37234 Eigenvalues --- 0.37243 0.53518 0.54626 0.75323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.24891137D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88926 0.11074 Iteration 1 RMS(Cart)= 0.00336038 RMS(Int)= 0.00001403 Iteration 2 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52252 0.00029 0.00008 0.00023 0.00031 2.52283 R2 2.04247 -0.00004 0.00004 -0.00024 -0.00019 2.04228 R3 2.04213 -0.00013 0.00009 -0.00056 -0.00047 2.04166 R4 2.77636 -0.00048 0.00015 -0.00130 -0.00115 2.77520 R5 2.07006 -0.00042 0.00051 -0.00221 -0.00170 2.06836 R6 2.52230 0.00047 0.00015 0.00038 0.00053 2.52282 R7 2.07010 -0.00041 0.00048 -0.00214 -0.00166 2.06844 R8 2.04248 -0.00004 0.00006 -0.00026 -0.00020 2.04228 R9 2.04207 -0.00011 0.00009 -0.00051 -0.00043 2.04164 A1 2.16106 0.00000 -0.00005 0.00003 -0.00003 2.16103 A2 2.14780 -0.00002 -0.00014 0.00012 -0.00002 2.14778 A3 1.97429 0.00002 0.00018 -0.00010 0.00008 1.97437 A4 2.18754 -0.00014 0.00016 -0.00087 -0.00072 2.18682 A5 2.10322 -0.00018 0.00037 -0.00210 -0.00173 2.10149 A6 1.99243 0.00031 -0.00053 0.00298 0.00245 1.99488 A7 2.18775 -0.00016 0.00021 -0.00111 -0.00090 2.18685 A8 1.99233 0.00032 -0.00058 0.00312 0.00254 1.99486 A9 2.10311 -0.00016 0.00037 -0.00200 -0.00164 2.10147 A10 2.16089 0.00002 -0.00007 0.00016 0.00009 2.16098 A11 2.14768 0.00000 -0.00015 0.00021 0.00006 2.14774 A12 1.97459 -0.00001 0.00021 -0.00032 -0.00012 1.97446 D1 -0.00227 0.00014 0.00291 -0.00188 0.00103 -0.00124 D2 3.13715 0.00024 0.00260 0.00159 0.00419 3.14134 D3 -3.13469 -0.00028 0.00005 -0.00885 -0.00880 3.13970 D4 0.00474 -0.00019 -0.00026 -0.00538 -0.00564 -0.00090 D5 -0.00339 0.00000 -0.00006 0.00002 -0.00005 -0.00343 D6 3.13629 0.00008 -0.00019 0.00299 0.00280 3.13909 D7 3.14025 -0.00009 0.00023 -0.00325 -0.00303 3.13723 D8 -0.00325 0.00000 0.00010 -0.00028 -0.00018 -0.00343 D9 0.00354 -0.00017 -0.00261 0.00016 -0.00245 0.00108 D10 3.13617 0.00025 0.00001 0.00800 0.00801 -3.13901 D11 -3.13603 -0.00026 -0.00247 -0.00300 -0.00547 -3.14150 D12 -0.00340 0.00016 0.00014 0.00485 0.00499 0.00159 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.010627 0.001800 NO RMS Displacement 0.003364 0.001200 NO Predicted change in Energy=-7.314345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310129 2.500021 0.560379 2 6 0 -3.029469 1.377315 0.494264 3 6 0 -2.520292 0.067114 0.069030 4 6 0 -1.266993 -0.185789 -0.315109 5 1 0 -1.261853 2.558694 0.304161 6 1 0 -2.723040 3.446719 0.877442 7 1 0 -4.089271 1.381509 0.767750 8 1 0 -3.266986 -0.733059 0.084940 9 1 0 -0.486797 0.561163 -0.351603 10 1 0 -0.931483 -1.165310 -0.623681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335025 0.000000 3 C 2.490909 1.468574 0.000000 4 C 3.011344 2.490923 1.335021 0.000000 5 H 1.080727 2.134540 2.801236 2.813487 0.000000 6 H 1.080398 2.126772 3.480857 4.091133 1.803415 7 H 2.111734 1.094529 2.162762 3.405035 3.097575 8 H 3.405059 2.162785 1.094569 2.111756 3.860602 9 H 2.813436 2.801209 2.134506 1.080729 2.240729 10 H 4.091126 3.480845 2.126741 1.080390 3.852043 6 7 8 9 10 6 H 0.000000 7 H 2.478652 0.000000 8 H 4.288879 2.369342 0.000000 9 H 3.851982 3.860536 3.097584 0.000000 10 H 5.170479 4.288821 2.478619 1.803463 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 1.505671 -0.510482 0.000467 2 6 0 0.734285 0.579129 -0.000416 3 6 0 -0.734288 0.579109 0.000955 4 6 0 -1.505672 -0.510499 -0.000463 5 1 0 1.120390 -1.520196 0.003428 6 1 0 2.585242 -0.468302 -0.002315 7 1 0 1.184650 1.576705 -0.003236 8 1 0 -1.184685 1.576717 0.002402 9 1 0 -1.120333 -1.520195 -0.001832 10 1 0 -2.585236 -0.468275 -0.001708 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7102671 5.8642348 4.5701702 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 70.7028188073 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469146135137E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.000171030 0.000291695 -0.000013200 2 6 -0.000116265 -0.000371328 -0.000075439 3 6 -0.000348745 0.000166363 0.000131738 4 6 0.000289930 -0.000041367 -0.000181324 5 1 0.000018638 -0.000001947 -0.000002368 6 1 -0.000000451 -0.000023313 0.000041450 7 1 -0.000037522 0.000017473 0.000023533 8 1 -0.000001480 -0.000030628 -0.000002072 9 1 0.000018574 0.000007691 0.000008514 10 1 0.000006291 -0.000014639 0.000069167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371328 RMS 0.000137629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334500 RMS 0.000086798 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.69D-06 DEPred=-7.31D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 2.0833D+00 5.1718D-02 Trust test= 9.14D-01 RLast= 1.72D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01984 0.02710 0.02719 0.02733 0.02759 Eigenvalues --- 0.02804 0.04630 0.12570 0.15246 0.16000 Eigenvalues --- 0.16001 0.16003 0.16026 0.21992 0.24660 Eigenvalues --- 0.33613 0.37229 0.37230 0.37231 0.37238 Eigenvalues --- 0.37252 0.52226 0.54639 0.76679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.97795867D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91498 0.07691 0.00811 Iteration 1 RMS(Cart)= 0.00095206 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52283 0.00033 -0.00002 0.00060 0.00057 2.52341 R2 2.04228 0.00002 0.00002 -0.00001 0.00001 2.04229 R3 2.04166 -0.00001 0.00005 -0.00012 -0.00007 2.04159 R4 2.77520 -0.00010 0.00011 -0.00046 -0.00035 2.77485 R5 2.06836 0.00004 0.00018 -0.00016 0.00003 2.06839 R6 2.52282 0.00033 -0.00003 0.00066 0.00062 2.52345 R7 2.06844 0.00002 0.00018 -0.00020 -0.00003 2.06841 R8 2.04228 0.00002 0.00002 -0.00001 0.00001 2.04229 R9 2.04164 0.00000 0.00004 -0.00010 -0.00006 2.04158 A1 2.16103 0.00001 0.00000 -0.00005 -0.00005 2.16098 A2 2.14778 -0.00002 -0.00001 -0.00022 -0.00023 2.14755 A3 1.97437 0.00001 0.00001 0.00027 0.00028 1.97465 A4 2.18682 -0.00001 0.00007 -0.00015 -0.00008 2.18674 A5 2.10149 -0.00001 0.00017 -0.00044 -0.00026 2.10122 A6 1.99488 0.00003 -0.00025 0.00059 0.00034 1.99522 A7 2.18685 -0.00002 0.00009 -0.00020 -0.00011 2.18674 A8 1.99486 0.00003 -0.00026 0.00062 0.00036 1.99522 A9 2.10147 -0.00001 0.00017 -0.00042 -0.00025 2.10122 A10 2.16098 0.00001 -0.00001 -0.00001 -0.00002 2.16096 A11 2.14774 -0.00002 -0.00002 -0.00019 -0.00021 2.14754 A12 1.97446 0.00000 0.00003 0.00020 0.00023 1.97469 D1 -0.00124 0.00001 0.00013 0.00097 0.00109 -0.00015 D2 3.14134 -0.00002 -0.00017 0.00025 0.00009 3.14143 D3 3.13970 0.00005 0.00075 0.00098 0.00173 3.14143 D4 -0.00090 0.00002 0.00046 0.00026 0.00072 -0.00018 D5 -0.00343 0.00000 0.00000 -0.00017 -0.00017 -0.00361 D6 3.13909 -0.00003 -0.00025 -0.00074 -0.00099 3.13810 D7 3.13723 0.00002 0.00027 0.00050 0.00078 3.13800 D8 -0.00343 0.00000 0.00002 -0.00007 -0.00004 -0.00348 D9 0.00108 0.00000 0.00002 -0.00095 -0.00093 0.00015 D10 -3.13901 -0.00007 -0.00068 -0.00189 -0.00257 -3.14158 D11 -3.14150 0.00002 0.00028 -0.00034 -0.00006 -3.14156 D12 0.00159 -0.00005 -0.00041 -0.00129 -0.00170 -0.00011 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003390 0.001800 NO RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-4.570648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310021 2.500078 0.560291 2 6 0 -3.029749 1.377286 0.493712 3 6 0 -2.520668 0.067259 0.068476 4 6 0 -1.266965 -0.185644 -0.315491 5 1 0 -1.261874 2.558719 0.303517 6 1 0 -2.722662 3.446341 0.878870 7 1 0 -4.089415 1.381750 0.767779 8 1 0 -3.266959 -0.733264 0.084764 9 1 0 -0.486980 0.561511 -0.352459 10 1 0 -0.931020 -1.165661 -0.621887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335329 0.000000 3 C 2.490957 1.468387 0.000000 4 C 3.011322 2.490976 1.335351 0.000000 5 H 1.080732 2.134793 2.801282 2.813312 0.000000 6 H 1.080361 2.126885 3.480767 4.091071 1.803553 7 H 2.111860 1.094543 2.162840 3.405351 3.097705 8 H 3.405342 2.162852 1.094556 2.111887 3.860748 9 H 2.813295 2.801279 2.134797 1.080733 2.240448 10 H 4.091067 3.480776 2.126893 1.080358 3.851863 6 7 8 9 10 6 H 0.000000 7 H 2.478485 0.000000 8 H 4.289051 2.369858 0.000000 9 H 3.851842 3.860733 3.097724 0.000000 10 H 5.170379 4.289048 2.478495 1.803576 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 1.505654 -0.510645 0.000533 2 6 0 0.734199 0.579291 -0.000676 3 6 0 -0.734188 0.579297 0.000707 4 6 0 -1.505667 -0.510647 -0.000563 5 1 0 1.120223 -1.520308 0.002820 6 1 0 2.585185 -0.468320 -0.000705 7 1 0 1.184932 1.576717 -0.002852 8 1 0 -1.184919 1.576738 0.002846 9 1 0 -1.120218 -1.520305 -0.002637 10 1 0 -2.585194 -0.468296 0.000521 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7022410 5.8645092 4.5699452 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 70.7008194552 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:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469141800166E-01 A.U. after 9 cycles NFock= 8 Conv=0.23D-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 -0.000019648 -0.000036874 -0.000004882 2 6 0.000060307 0.000009641 -0.000022589 3 6 0.000071603 0.000028833 -0.000006354 4 6 -0.000064060 0.000016864 0.000034036 5 1 -0.000003903 -0.000002666 0.000000782 6 1 -0.000001961 -0.000006538 0.000004819 7 1 -0.000023631 0.000006123 0.000005351 8 1 -0.000006848 -0.000016282 -0.000001707 9 1 -0.000006129 -0.000002020 -0.000006829 10 1 -0.000005730 0.000002919 -0.000002626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071603 RMS 0.000024983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081710 RMS 0.000019198 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.33D-07 DEPred=-4.57D-07 R= 9.48D-01 Trust test= 9.48D-01 RLast= 4.26D-03 DXMaxT set to 1.24D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.01932 0.02708 0.02722 0.02751 0.02768 Eigenvalues --- 0.02816 0.04655 0.12243 0.15265 0.15990 Eigenvalues --- 0.16000 0.16001 0.16009 0.21992 0.24853 Eigenvalues --- 0.34248 0.37151 0.37230 0.37230 0.37233 Eigenvalues --- 0.37247 0.53175 0.54930 0.84139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.53189258D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94158 0.05190 0.00432 0.00220 Iteration 1 RMS(Cart)= 0.00013406 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52341 -0.00005 -0.00003 -0.00002 -0.00005 2.52336 R2 2.04229 0.00000 0.00000 -0.00001 -0.00001 2.04228 R3 2.04159 0.00000 0.00001 -0.00002 -0.00001 2.04158 R4 2.77485 -0.00004 0.00003 -0.00008 -0.00004 2.77480 R5 2.06839 0.00002 0.00002 0.00005 0.00007 2.06846 R6 2.52345 -0.00008 -0.00004 -0.00007 -0.00010 2.52334 R7 2.06841 0.00002 0.00002 0.00003 0.00005 2.06846 R8 2.04229 -0.00001 0.00000 -0.00001 -0.00001 2.04228 R9 2.04158 0.00000 0.00001 -0.00002 -0.00001 2.04157 A1 2.16098 0.00000 0.00000 0.00000 0.00000 2.16099 A2 2.14755 -0.00001 0.00001 -0.00005 -0.00004 2.14751 A3 1.97465 0.00001 -0.00001 0.00005 0.00004 1.97469 A4 2.18674 0.00000 0.00001 0.00000 0.00001 2.18675 A5 2.10122 0.00000 0.00003 -0.00008 -0.00004 2.10118 A6 1.99522 0.00001 -0.00005 0.00008 0.00004 1.99526 A7 2.18674 0.00000 0.00002 -0.00001 0.00001 2.18675 A8 1.99522 0.00001 -0.00005 0.00009 0.00004 1.99526 A9 2.10122 0.00000 0.00003 -0.00008 -0.00005 2.10117 A10 2.16096 0.00000 0.00000 0.00001 0.00001 2.16097 A11 2.14754 0.00000 0.00001 -0.00004 -0.00004 2.14750 A12 1.97469 0.00000 -0.00001 0.00003 0.00002 1.97472 D1 -0.00015 0.00000 -0.00001 0.00012 0.00010 -0.00004 D2 3.14143 0.00000 0.00002 -0.00007 -0.00005 3.14138 D3 3.14143 0.00001 -0.00004 0.00034 0.00029 -3.14146 D4 -0.00018 0.00000 -0.00001 0.00015 0.00014 -0.00004 D5 -0.00361 -0.00001 0.00001 -0.00021 -0.00020 -0.00381 D6 3.13810 0.00000 0.00004 -0.00020 -0.00017 3.13793 D7 3.13800 0.00000 -0.00002 -0.00004 -0.00006 3.13795 D8 -0.00348 0.00000 0.00001 -0.00003 -0.00002 -0.00350 D9 0.00015 -0.00001 0.00002 -0.00026 -0.00024 -0.00009 D10 -3.14158 0.00000 0.00010 -0.00003 0.00006 -3.14152 D11 -3.14156 -0.00001 -0.00001 -0.00027 -0.00028 3.14135 D12 -0.00011 0.00000 0.00007 -0.00004 0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.265649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0945 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3354 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.8152 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.0455 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.1393 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.291 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.3912 -DE/DX = 0.0 ! ! A6 A(3,2,7) 114.3178 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2911 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.3179 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.391 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.8136 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.0447 -DE/DX = 0.0 ! ! A12 A(9,4,10) 113.1417 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0085 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9904 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0092 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0103 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.2067 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.7998 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.7944 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.1991 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 0.0089 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -179.9993 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 180.002 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) -0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310021 2.500078 0.560291 2 6 0 -3.029749 1.377286 0.493712 3 6 0 -2.520668 0.067259 0.068476 4 6 0 -1.266965 -0.185644 -0.315491 5 1 0 -1.261874 2.558719 0.303517 6 1 0 -2.722662 3.446341 0.878870 7 1 0 -4.089415 1.381750 0.767779 8 1 0 -3.266959 -0.733264 0.084764 9 1 0 -0.486980 0.561511 -0.352459 10 1 0 -0.931020 -1.165661 -0.621887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335329 0.000000 3 C 2.490957 1.468387 0.000000 4 C 3.011322 2.490976 1.335351 0.000000 5 H 1.080732 2.134793 2.801282 2.813312 0.000000 6 H 1.080361 2.126885 3.480767 4.091071 1.803553 7 H 2.111860 1.094543 2.162840 3.405351 3.097705 8 H 3.405342 2.162852 1.094556 2.111887 3.860748 9 H 2.813295 2.801279 2.134797 1.080733 2.240448 10 H 4.091067 3.480776 2.126893 1.080358 3.851863 6 7 8 9 10 6 H 0.000000 7 H 2.478485 0.000000 8 H 4.289051 2.369858 0.000000 9 H 3.851842 3.860733 3.097724 0.000000 10 H 5.170379 4.289048 2.478495 1.803576 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 1.505654 -0.510645 0.000533 2 6 0 0.734199 0.579291 -0.000676 3 6 0 -0.734188 0.579297 0.000707 4 6 0 -1.505667 -0.510647 -0.000563 5 1 0 1.120223 -1.520308 0.002820 6 1 0 2.585185 -0.468320 -0.000705 7 1 0 1.184932 1.576717 -0.002852 8 1 0 -1.184919 1.576738 0.002846 9 1 0 -1.120218 -1.520305 -0.002637 10 1 0 -2.585194 -0.468296 0.000521 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7022410 5.8645092 4.5699452 ********************************************************************** 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 -- -1.03444 -0.94035 -0.80967 -0.67671 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52089 -0.45604 -0.43939 -0.43740 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16135 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323736 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113703 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113707 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323731 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848477 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851736 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 0.862348 0.000000 0.000000 0.000000 8 H 0.000000 0.862347 0.000000 0.000000 9 H 0.000000 0.000000 0.848478 0.000000 10 H 0.000000 0.000000 0.000000 0.851737 Mulliken charges: 1 1 C -0.323736 2 C -0.113703 3 C -0.113707 4 C -0.323731 5 H 0.151523 6 H 0.148264 7 H 0.137652 8 H 0.137653 9 H 0.151522 10 H 0.148263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023949 2 C 0.023949 3 C 0.023945 4 C -0.023946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0723 Z= 0.0001 Tot= 0.0723 N-N= 7.070081945519D+01 E-N=-1.145167751308D+02 KE=-1.311507287121D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C4H6|HJK114|23-Nov-2016|0 ||# opt=noeigen pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.3100205606,2.5000780112,0.5602909646|C,-3.02974 8818,1.3772858228,0.4937123723|C,-2.5206682176,0.0672585938,0.06847628 08|C,-1.2669652585,-0.1856436377,-0.3154905116|H,-1.261874405,2.558719 3749,0.3035170224|H,-2.7226619322,3.446341099,0.8788695686|H,-4.089414 5204,1.3817500928,0.7677790486|H,-3.2669594516,-0.7332637844,0.0847643 136|H,-0.4869802126,0.5615112414,-0.3524587529|H,-0.9310198633,-1.1656 610739,-0.6218872963||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142| RMSD=2.344e-009|RMSF=2.498e-005|Dipole=-0.0257659,-0.0113558,0.0041654 |PG=C01 [X(C4H6)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 23 13:33:21 2016.