Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6896. 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 27-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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; 1/14=-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; 1/14=-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 -2.82489 3.72108 3.6648 H -2.46821 4.22548 4.53845 C -2.31157 2.26915 3.6648 H -1.24157 2.26914 3.6648 C -2.82492 1.54319 2.4074 H -2.46824 0.53439 2.40739 H -2.46826 2.0476 1.53375 C -4.36489 3.7211 3.6648 H -4.72154 4.63809 4.08531 H -4.72156 2.89845 4.24868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(3,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A10 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(1,8,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -60.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9999 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 179.9999 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 59.9999 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 35.3652 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -84.6348 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 155.3652 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 35.3652 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 179.9988 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 59.9988 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 59.9988 estimate D2E/DX2 ! ! D12 D(4,3,5,7) -60.0012 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 -2.824887 3.721082 3.664802 2 1 0 -2.468214 4.225480 4.538453 3 6 0 -2.311571 2.269150 3.664802 4 1 0 -1.241571 2.269137 3.664799 5 6 0 -2.824916 1.543193 2.407399 6 1 0 -2.468244 0.534389 2.407388 7 1 0 -2.468263 2.047603 1.533746 8 6 0 -4.364887 3.721101 3.664802 9 1 0 -4.721542 4.638093 4.085305 10 1 0 -4.721564 2.898445 4.248684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.148263 0.000000 4 H 2.148263 2.468847 1.070000 0.000000 5 C 2.514809 3.444314 1.540000 2.148263 0.000000 6 H 3.444314 4.262112 2.148263 2.468838 1.070000 7 H 2.732967 3.710986 2.148263 2.468854 1.070000 8 C 1.540000 2.148263 2.514810 3.444314 2.948874 9 H 2.148263 2.335183 3.405389 4.230718 3.998871 10 H 2.148263 2.631078 2.558319 3.584313 2.970575 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.915799 3.307442 0.000000 9 H 4.973243 4.277658 1.070000 0.000000 10 H 3.749211 3.629351 1.070000 1.747303 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699430 0.622156 0.337396 2 1 0 1.255295 1.477987 0.015732 3 6 0 -0.670484 0.605781 -0.365930 4 1 0 -1.209923 1.495664 -0.116904 5 6 0 -1.470513 -0.625977 0.097023 6 1 0 -2.422344 -0.637343 -0.391635 7 1 0 -1.613973 -0.580560 1.156389 8 6 0 1.475817 -0.658611 -0.021013 9 1 0 2.525678 -0.480237 0.083272 10 1 0 1.259766 -0.935606 -1.031704 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3470067 5.7001657 4.6663264 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.4565651039 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) = 0.295875540940 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0232 ********************************************************************** 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 -- -0.98859 -0.90035 -0.77986 -0.66126 -0.57451 Alpha occ. eigenvalues -- -0.52072 -0.50947 -0.45779 -0.43471 -0.36790 Alpha occ. eigenvalues -- -0.29745 Alpha virt. eigenvalues -- -0.05002 0.00326 0.14878 0.15757 0.17602 Alpha virt. eigenvalues -- 0.21419 0.21784 0.22105 0.22497 0.23458 Alpha virt. eigenvalues -- 0.23540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160275 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851998 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171677 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.837115 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.276061 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879262 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.837439 0.000000 0.000000 0.000000 8 C 0.000000 4.266842 0.000000 0.000000 9 H 0.000000 0.000000 0.876426 0.000000 10 H 0.000000 0.000000 0.000000 0.842905 Mulliken charges: 1 1 C -0.160275 2 H 0.148002 3 C -0.171677 4 H 0.162885 5 C -0.276061 6 H 0.120738 7 H 0.162561 8 C -0.266842 9 H 0.123574 10 H 0.157095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012273 3 C -0.008792 5 C 0.007238 8 C 0.013827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2222 Y= 1.3297 Z= -0.2428 Tot= 1.3698 N-N= 6.945656510386D+01 E-N=-1.126059053789D+02 KE=-1.273023291212D+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 -0.116748771 -0.110117133 0.047918863 2 1 0.017210473 0.031428498 -0.019197700 3 6 -0.051187551 0.061338997 -0.150905455 4 1 0.004058068 -0.025024112 0.035271244 5 6 0.095291059 0.036419504 0.100489612 6 1 -0.016744587 -0.011547299 -0.001757074 7 1 -0.040680169 0.009585008 -0.011106234 8 6 0.141221174 0.015087055 0.050686319 9 1 -0.014339578 0.008348246 -0.020473668 10 1 -0.018080120 -0.015518764 -0.030925908 ------------------------------------------------------------------- Cartesian Forces: Max 0.150905455 RMS 0.060137954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108801379 RMS 0.035892233 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03513 0.03513 Eigenvalues --- 0.05087 0.05087 0.11701 0.11701 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23482 0.23482 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.41817620D-01 EMin= 2.36824011D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.09504249 RMS(Int)= 0.00950213 Iteration 2 RMS(Cart)= 0.00831487 RMS(Int)= 0.00343252 Iteration 3 RMS(Cart)= 0.00004912 RMS(Int)= 0.00343224 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00343224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00488 0.00000 0.00546 0.00546 2.02747 R2 2.91018 -0.06981 0.00000 -0.09415 -0.09415 2.81602 R3 2.91018 -0.10880 0.00000 -0.14674 -0.14674 2.76344 R4 2.02201 0.00406 0.00000 0.00455 0.00455 2.02655 R5 2.91018 -0.10041 0.00000 -0.13542 -0.13542 2.77476 R6 2.02201 0.00531 0.00000 0.00594 0.00594 2.02795 R7 2.02201 0.00003 0.00000 0.00003 0.00003 2.02204 R8 2.02201 0.00389 0.00000 0.00436 0.00436 2.02636 R9 2.02201 0.00108 0.00000 0.00121 0.00121 2.02322 A1 1.91063 0.01325 0.00000 0.04765 0.04465 1.95528 A2 1.91063 0.01355 0.00000 0.04832 0.04534 1.95597 A3 1.91063 0.01448 0.00000 0.03280 0.03056 1.94120 A4 1.91063 0.01176 0.00000 0.04217 0.03962 1.95026 A5 1.91063 0.00846 0.00000 0.02296 0.02115 1.93178 A6 1.91063 0.01662 0.00000 0.05299 0.05068 1.96132 A7 1.91063 0.02566 0.00000 0.06303 0.05773 1.96836 A8 1.91063 0.04155 0.00000 0.09336 0.08815 1.99878 A9 1.91063 0.00546 0.00000 0.03857 0.03035 1.94098 A10 1.91063 0.03047 0.00000 0.07272 0.06689 1.97752 A11 1.91063 0.04050 0.00000 0.09186 0.08609 1.99672 A12 1.91063 0.00499 0.00000 0.03869 0.02970 1.94034 D1 -1.04720 0.03079 0.00000 0.09715 0.09832 -0.94888 D2 3.14159 -0.00195 0.00000 -0.00764 -0.00742 3.13417 D3 3.14159 -0.00279 0.00000 -0.01130 -0.01152 3.13007 D4 1.04720 -0.03554 0.00000 -0.11608 -0.11726 0.92993 D5 0.61724 0.00232 0.00000 -0.00298 -0.00056 0.61668 D6 -1.47716 -0.04726 0.00000 -0.15116 -0.15501 -1.63217 D7 2.71163 0.03572 0.00000 0.10505 0.10890 2.82054 D8 0.61724 -0.01386 0.00000 -0.04313 -0.04555 0.57169 D9 3.14157 0.02802 0.00000 0.07752 0.08110 -3.06051 D10 1.04718 -0.01982 0.00000 -0.06548 -0.06768 0.97949 D11 1.04718 -0.00174 0.00000 -0.02064 -0.01844 1.02874 D12 -1.04722 -0.04959 0.00000 -0.16364 -0.16723 -1.21445 Item Value Threshold Converged? Maximum Force 0.108801 0.000450 NO RMS Force 0.035892 0.000300 NO Maximum Displacement 0.319894 0.001800 NO RMS Displacement 0.096635 0.001200 NO Predicted change in Energy=-7.147703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814991 3.687266 3.717165 2 1 0 -2.442061 4.222962 4.568663 3 6 0 -2.274772 2.300133 3.648979 4 1 0 -1.202765 2.289537 3.676243 5 6 0 -2.811212 1.591535 2.480160 6 1 0 -2.506419 0.563304 2.441675 7 1 0 -2.637544 2.082037 1.545183 8 6 0 -4.276355 3.689452 3.663529 9 1 0 -4.712457 4.603039 4.017098 10 1 0 -4.737085 2.838406 4.121484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072891 0.000000 3 C 1.490176 2.138008 0.000000 4 H 2.134149 2.463819 1.072406 0.000000 5 C 2.433575 3.379723 1.468338 2.122479 0.000000 6 H 3.388397 4.233358 2.127867 2.490692 1.073145 7 H 2.706613 3.709880 2.145955 2.577413 1.070016 8 C 1.462350 2.113891 2.436546 3.377407 2.819267 9 H 2.128140 2.367147 3.373603 4.217394 3.878927 10 H 2.139739 2.717370 2.564368 3.604290 2.820925 6 7 8 9 10 6 H 0.000000 7 H 1.768457 0.000000 8 C 3.794523 3.123600 0.000000 9 H 4.864980 4.095251 1.072305 0.000000 10 H 3.601905 3.408444 1.070642 1.767890 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695170 0.611911 0.287044 2 1 0 1.256223 1.482915 0.008359 3 6 0 -0.670119 0.611794 -0.310125 4 1 0 -1.205977 1.510855 -0.076458 5 6 0 -1.407370 -0.596134 0.081519 6 1 0 -2.366600 -0.669902 -0.393955 7 1 0 -1.486588 -0.745031 1.138160 8 6 0 1.409718 -0.625125 -0.025415 9 1 0 2.471167 -0.546367 0.104821 10 1 0 1.167385 -1.047144 -0.979065 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1227539 6.1683660 4.9465379 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 70.4136938439 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004672 -0.004623 0.000224 Ang= -0.75 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) = 0.222793789107 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0173 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 -0.093466794 -0.076237338 0.042005505 2 1 0.017839022 0.030459998 -0.018554592 3 6 -0.034516103 0.041712242 -0.122466794 4 1 0.004567477 -0.024871208 0.035567232 5 6 0.083159966 0.020280102 0.067702330 6 1 -0.011835069 -0.008734453 -0.001717692 7 1 -0.039630977 0.006761471 -0.004683414 8 6 0.098666350 0.015834979 0.049636284 9 1 -0.010889679 0.006272396 -0.016872104 10 1 -0.013894195 -0.011478189 -0.030616755 ------------------------------------------------------------------- Cartesian Forces: Max 0.122466794 RMS 0.046782897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073895558 RMS 0.026744162 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= -7.31D-02 DEPred=-7.15D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 5.0454D-01 1.2877D+00 Trust test= 1.02D+00 RLast= 4.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.545 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.87962. Iteration 1 RMS(Cart)= 0.15348077 RMS(Int)= 0.04010501 Iteration 2 RMS(Cart)= 0.04762790 RMS(Int)= 0.01723248 Iteration 3 RMS(Cart)= 0.00126459 RMS(Int)= 0.01718493 Iteration 4 RMS(Cart)= 0.00003282 RMS(Int)= 0.01718490 Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.01718490 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.01718490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02747 0.00668 0.01027 0.00000 0.01027 2.03774 R2 2.81602 -0.03091 -0.17697 0.00000 -0.17697 2.63905 R3 2.76344 -0.07390 -0.27581 0.00000 -0.27581 2.48763 R4 2.02655 0.00572 0.00854 0.00000 0.00854 2.03510 R5 2.77476 -0.06921 -0.25454 0.00000 -0.25454 2.52021 R6 2.02795 0.00507 0.01117 0.00000 0.01117 2.03912 R7 2.02204 0.00076 0.00006 0.00000 0.00006 2.02209 R8 2.02636 0.00421 0.00819 0.00000 0.00819 2.03455 R9 2.02322 0.00201 0.00228 0.00000 0.00228 2.02550 A1 1.95528 0.00767 0.08392 0.00000 0.06843 2.02371 A2 1.95597 0.00998 0.08522 0.00000 0.06982 2.02579 A3 1.94120 0.01685 0.05745 0.00000 0.04415 1.98534 A4 1.95026 0.00706 0.07448 0.00000 0.06107 2.01133 A5 1.93178 0.01190 0.03975 0.00000 0.02880 1.96058 A6 1.96132 0.01295 0.09527 0.00000 0.08315 2.04447 A7 1.96836 0.01729 0.10850 0.00000 0.07552 2.04388 A8 1.99878 0.03234 0.16569 0.00000 0.13335 2.13213 A9 1.94098 -0.00028 0.05704 0.00000 0.01851 1.95949 A10 1.97752 0.02107 0.12572 0.00000 0.08989 2.06741 A11 1.99672 0.03082 0.16181 0.00000 0.12640 2.12312 A12 1.94034 -0.00100 0.05583 0.00000 0.01429 1.95462 D1 -0.94888 0.03088 0.18481 0.00000 0.18911 -0.75977 D2 3.13417 -0.00066 -0.01394 0.00000 -0.01294 3.12124 D3 3.13007 -0.00164 -0.02166 0.00000 -0.02266 3.10740 D4 0.92993 -0.03318 -0.22041 0.00000 -0.22471 0.70522 D5 0.61668 0.00110 -0.00105 0.00000 0.00544 0.62212 D6 -1.63217 -0.04535 -0.29137 0.00000 -0.30336 -1.93554 D7 2.82054 0.03236 0.20470 0.00000 0.21670 3.03723 D8 0.57169 -0.01409 -0.08562 0.00000 -0.09211 0.47958 D9 -3.06051 0.02454 0.15244 0.00000 0.16434 -2.89617 D10 0.97949 -0.02003 -0.12722 0.00000 -0.13307 0.84642 D11 1.02874 -0.00391 -0.03466 0.00000 -0.02881 0.99992 D12 -1.21445 -0.04848 -0.31433 0.00000 -0.32622 -1.54067 Item Value Threshold Converged? Maximum Force 0.073896 0.000450 NO RMS Force 0.026744 0.000300 NO Maximum Displacement 0.592267 0.001800 NO RMS Displacement 0.182683 0.001200 NO Predicted change in Energy=-8.761971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812151 3.614576 3.800425 2 1 0 -2.417537 4.196343 4.618112 3 6 0 -2.230907 2.359589 3.606915 4 1 0 -1.156627 2.335116 3.678309 5 6 0 -2.788697 1.693322 2.595208 6 1 0 -2.569519 0.639418 2.520320 7 1 0 -2.950958 2.142808 1.637799 8 6 0 -4.121721 3.618699 3.666588 9 1 0 -4.657879 4.523905 3.895244 10 1 0 -4.709664 2.743895 3.861261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078325 0.000000 3 C 1.396525 2.104997 0.000000 4 H 2.095875 2.436655 1.076927 0.000000 5 C 2.268108 3.239601 1.333639 2.061227 0.000000 6 H 3.247938 4.132256 2.062604 2.492507 1.079056 7 H 2.619603 3.658389 2.107816 2.724020 1.070046 8 C 1.316398 2.035513 2.272465 3.231022 2.575245 9 H 2.059753 2.376756 3.264597 4.134806 3.632649 10 H 2.088622 2.817140 2.521234 3.581151 2.529171 6 7 8 9 10 6 H 0.000000 7 H 1.784523 0.000000 8 C 3.549561 2.768561 0.000000 9 H 4.619622 3.698549 1.076637 0.000000 10 H 3.287426 2.897954 1.071848 1.781088 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678469 0.583847 0.195459 2 1 0 1.249664 1.473803 -0.015491 3 6 0 -0.658281 0.605678 -0.208159 4 1 0 -1.186485 1.520394 0.001765 5 6 0 -1.288824 -0.537323 0.064890 6 1 0 -2.242816 -0.698816 -0.412793 7 1 0 -1.232870 -1.003049 1.026642 8 6 0 1.284244 -0.561290 -0.038213 9 1 0 2.341567 -0.630587 0.152608 10 1 0 0.977290 -1.207219 -0.836593 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9813832 7.2675079 5.6048094 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 72.6187701553 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.008106 -0.008755 0.000509 Ang= -1.37 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) = 0.156046683294 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0119 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 0.012512041 0.014611202 0.055434566 2 1 0.019987011 0.030395376 -0.013555091 3 6 0.047322358 0.011763761 -0.032464636 4 1 0.008986978 -0.024491561 0.035009126 5 6 0.028363621 -0.049768248 -0.035628036 6 1 -0.003085864 -0.007699826 -0.005507733 7 1 -0.034549373 0.002766848 0.001231146 8 6 -0.058733431 0.024082409 0.029396039 9 1 -0.009764796 0.005548826 -0.008119277 10 1 -0.011038544 -0.007208787 -0.025796103 ------------------------------------------------------------------- Cartesian Forces: Max 0.058733431 RMS 0.027120622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085349318 RMS 0.028622985 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00238 0.01445 0.01611 Eigenvalues --- 0.01741 0.01812 0.13279 0.13508 0.15298 Eigenvalues --- 0.16000 0.16000 0.16001 0.22126 0.22648 Eigenvalues --- 0.28321 0.28524 0.36647 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.55889 RFO step: Lambda=-9.74032503D-02 EMin= 2.32702527D-03 Quartic linear search produced a step of 0.01368. Iteration 1 RMS(Cart)= 0.15822971 RMS(Int)= 0.04535749 Iteration 2 RMS(Cart)= 0.03884557 RMS(Int)= 0.00987737 Iteration 3 RMS(Cart)= 0.00195289 RMS(Int)= 0.00963863 Iteration 4 RMS(Cart)= 0.00001403 RMS(Int)= 0.00963861 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00963861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03774 0.01343 0.00014 0.02284 0.02298 2.06072 R2 2.63905 0.08535 -0.00242 0.16141 0.15899 2.79804 R3 2.48763 0.07965 -0.00377 0.12840 0.12462 2.61226 R4 2.03510 0.01184 0.00012 0.02010 0.02022 2.05532 R5 2.52021 0.06148 -0.00348 0.09599 0.09251 2.61272 R6 2.03912 0.00728 0.00015 0.01225 0.01240 2.05152 R7 2.02209 0.00530 0.00000 0.00834 0.00834 2.03043 R8 2.03455 0.00780 0.00011 0.01300 0.01311 2.04766 R9 2.02550 0.00725 0.00003 0.01172 0.01175 2.03725 A1 2.02371 -0.00739 0.00094 0.02896 0.01586 2.03958 A2 2.02579 -0.00214 0.00096 0.04836 0.03609 2.06188 A3 1.98534 0.03393 0.00060 0.10911 0.09691 2.08225 A4 2.01133 -0.00638 0.00084 0.03006 0.01801 2.02934 A5 1.96058 0.03099 0.00039 0.09985 0.08867 2.04926 A6 2.04447 -0.00035 0.00114 0.05378 0.04306 2.08752 A7 2.04388 0.00816 0.00103 0.06062 0.04420 2.08808 A8 2.13213 0.01677 0.00182 0.09416 0.07862 2.21075 A9 1.95949 -0.00652 0.00025 0.01296 -0.00477 1.95472 A10 2.06741 0.00926 0.00123 0.06636 0.04865 2.11606 A11 2.12312 0.01677 0.00173 0.09345 0.07629 2.19941 A12 1.95462 -0.00761 0.00020 0.00965 -0.00954 1.94508 D1 -0.75977 0.03062 0.00259 0.25298 0.25684 -0.50293 D2 3.12124 0.00271 -0.00018 0.01940 0.01932 3.14056 D3 3.10740 0.00139 -0.00031 0.00419 0.00378 3.11118 D4 0.70522 -0.02651 -0.00307 -0.22939 -0.23373 0.47149 D5 0.62212 -0.00430 0.00007 -0.02620 -0.02654 0.59558 D6 -1.93554 -0.03726 -0.00415 -0.35551 -0.36360 -2.29913 D7 3.03723 0.02272 0.00296 0.21454 0.22144 -3.02451 D8 0.47958 -0.01025 -0.00126 -0.11477 -0.11562 0.36396 D9 -2.89617 0.01535 0.00225 0.13988 0.14626 -2.74991 D10 0.84642 -0.01623 -0.00182 -0.17251 -0.17395 0.67247 D11 0.99992 -0.01076 -0.00039 -0.08828 -0.08906 0.91086 D12 -1.54067 -0.04234 -0.00446 -0.40067 -0.40926 -1.94993 Item Value Threshold Converged? Maximum Force 0.085349 0.000450 NO RMS Force 0.028623 0.000300 NO Maximum Displacement 0.419334 0.001800 NO RMS Displacement 0.183801 0.001200 NO Predicted change in Energy=-8.078545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821374 3.611751 3.933634 2 1 0 -2.366584 4.207618 4.725636 3 6 0 -2.116205 2.370177 3.541736 4 1 0 -1.036659 2.367423 3.674044 5 6 0 -2.683482 1.605208 2.539446 6 1 0 -2.437507 0.550472 2.464659 7 1 0 -3.172860 1.968067 1.654400 8 6 0 -4.189855 3.696856 3.757858 9 1 0 -4.722214 4.624442 3.931950 10 1 0 -4.868919 2.865657 3.656817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090485 0.000000 3 C 1.480660 2.200113 0.000000 4 H 2.191106 2.502172 1.087627 0.000000 5 C 2.447242 3.413560 1.382594 2.140166 0.000000 6 H 3.417114 4.300205 2.138845 2.593511 1.085617 7 H 2.831986 3.885635 2.200056 2.966783 1.074460 8 C 1.382346 2.126449 2.471196 3.423019 2.851084 9 H 2.153774 2.520451 3.467746 4.329430 3.900164 10 H 2.196753 3.033960 2.799317 3.864550 2.759237 6 7 8 9 10 6 H 0.000000 7 H 1.790765 0.000000 8 C 3.826594 2.906463 0.000000 9 H 4.895923 3.826756 1.083573 0.000000 10 H 3.562735 2.773438 1.078067 1.786210 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726223 0.621796 0.119476 2 1 0 1.257812 1.563072 -0.023945 3 6 0 -0.734179 0.634417 -0.124286 4 1 0 -1.243211 1.579633 0.050028 5 6 0 -1.419425 -0.553264 0.052970 6 1 0 -2.373384 -0.701922 -0.443443 7 1 0 -1.246504 -1.285473 0.820063 8 6 0 1.429886 -0.556273 -0.047537 9 1 0 2.476226 -0.629289 0.224441 10 1 0 1.114037 -1.406080 -0.630887 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9723391 6.2328313 4.7809108 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 70.5201254769 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.006079 -0.000083 -0.006562 Ang= -1.03 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) = 0.100239412075 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0077 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 -0.045445210 -0.032039775 0.012344052 2 1 0.007936471 0.013221594 -0.017515906 3 6 -0.025127791 0.022175170 -0.054476144 4 1 -0.004870472 -0.017662149 0.023360959 5 6 0.037582965 0.004445488 0.021616767 6 1 0.005383213 0.002912385 -0.004125447 7 1 -0.020629640 0.001609116 0.013841834 8 6 0.037232664 0.006582556 0.020537197 9 1 0.001931782 -0.001259931 0.001737471 10 1 0.006006019 0.000015546 -0.017320783 ------------------------------------------------------------------- Cartesian Forces: Max 0.054476144 RMS 0.021237207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045018679 RMS 0.013242866 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.58D-02 DEPred=-8.08D-02 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 7.95D-01 DXNew= 8.4853D-01 2.3843D+00 Trust test= 6.91D-01 RLast= 7.95D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00238 0.00439 0.00617 Eigenvalues --- 0.00829 0.02265 0.14593 0.14896 0.15634 Eigenvalues --- 0.15999 0.16000 0.16002 0.20983 0.22286 Eigenvalues --- 0.27446 0.28482 0.36669 0.37227 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.65169 RFO step: Lambda=-5.97427894D-02 EMin= 2.31749629D-03 Quartic linear search produced a step of 0.35243. Iteration 1 RMS(Cart)= 0.10609162 RMS(Int)= 0.07981448 Iteration 2 RMS(Cart)= 0.06769677 RMS(Int)= 0.01765496 Iteration 3 RMS(Cart)= 0.01328321 RMS(Int)= 0.01015625 Iteration 4 RMS(Cart)= 0.00028328 RMS(Int)= 0.01015086 Iteration 5 RMS(Cart)= 0.00000193 RMS(Int)= 0.01015086 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.01015086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06072 -0.00219 0.00810 -0.01280 -0.00470 2.05602 R2 2.79804 -0.01501 0.05603 -0.09086 -0.03483 2.76321 R3 2.61226 -0.04502 0.04392 -0.15682 -0.11290 2.49936 R4 2.05532 -0.00195 0.00713 -0.01133 -0.00420 2.05112 R5 2.61272 -0.03684 0.03260 -0.12560 -0.09300 2.51972 R6 2.05152 -0.00133 0.00437 -0.00681 -0.00244 2.04908 R7 2.03043 -0.00146 0.00294 -0.00592 -0.00298 2.02746 R8 2.04766 -0.00175 0.00462 -0.00813 -0.00351 2.04414 R9 2.03725 -0.00217 0.00414 -0.00874 -0.00460 2.03265 A1 2.03958 -0.00281 0.00559 0.01932 0.00787 2.04745 A2 2.06188 0.00355 0.01272 0.04497 0.04134 2.10322 A3 2.08225 0.00494 0.03415 0.01584 0.03345 2.11570 A4 2.02934 -0.00342 0.00635 0.02030 0.00900 2.03834 A5 2.04926 0.00736 0.03125 0.02926 0.04347 2.09273 A6 2.08752 0.00286 0.01517 0.04340 0.04177 2.12929 A7 2.08808 0.00196 0.01558 0.01579 0.01491 2.10300 A8 2.21075 -0.00166 0.02771 -0.01416 -0.00291 2.20784 A9 1.95472 0.00244 -0.00168 0.03572 0.01758 1.97230 A10 2.11606 0.00071 0.01715 0.00612 0.00670 2.12276 A11 2.19941 -0.00239 0.02689 -0.01740 -0.00708 2.19233 A12 1.94508 0.00392 -0.00336 0.04224 0.02230 1.96738 D1 -0.50293 0.01464 0.09052 0.22102 0.30991 -0.19302 D2 3.14056 0.00043 0.00681 0.02464 0.03136 -3.11127 D3 3.11118 0.00113 0.00133 0.03106 0.03248 -3.13952 D4 0.47149 -0.01308 -0.08237 -0.16532 -0.24607 0.22542 D5 0.59558 -0.00785 -0.00935 -0.15294 -0.16479 0.43079 D6 -2.29913 -0.02042 -0.12814 -0.32514 -0.45523 -2.75437 D7 -3.02451 0.00413 0.07804 0.03243 0.11243 -2.91208 D8 0.36396 -0.00844 -0.04075 -0.13977 -0.17801 0.18595 D9 -2.74991 -0.00027 0.05155 -0.05426 -0.00038 -2.75029 D10 0.67247 -0.01346 -0.06130 -0.23363 -0.29246 0.38001 D11 0.91086 -0.01318 -0.03139 -0.25039 -0.28425 0.62661 D12 -1.94993 -0.02637 -0.14424 -0.42977 -0.57634 -2.52627 Item Value Threshold Converged? Maximum Force 0.045019 0.000450 NO RMS Force 0.013243 0.000300 NO Maximum Displacement 0.566935 0.001800 NO RMS Displacement 0.179429 0.001200 NO Predicted change in Energy=-4.633027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.856792 3.554484 3.999849 2 1 0 -2.356437 4.188118 4.729157 3 6 0 -2.107127 2.413611 3.475895 4 1 0 -1.046661 2.378460 3.704541 5 6 0 -2.657736 1.623209 2.553942 6 1 0 -2.303431 0.607549 2.417324 7 1 0 -3.464463 1.878163 1.894193 8 6 0 -4.153888 3.683657 3.775934 9 1 0 -4.673778 4.611647 3.972537 10 1 0 -4.795347 2.928774 3.356808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087997 0.000000 3 C 1.462230 2.186709 0.000000 4 H 2.178718 2.457684 1.085405 0.000000 5 C 2.420762 3.376551 1.333380 2.118925 0.000000 6 H 3.390430 4.262376 2.102610 2.524386 1.084326 7 H 2.759185 3.821078 2.151940 3.061605 1.072884 8 C 1.322604 2.096174 2.427400 3.370979 2.824390 9 H 2.102327 2.474251 3.415511 4.267895 3.873964 10 H 2.136120 3.068806 2.739727 3.804788 2.630300 6 7 8 9 10 6 H 0.000000 7 H 1.798923 0.000000 8 C 3.838288 2.697418 0.000000 9 H 4.906122 3.640590 1.081714 0.000000 10 H 3.532756 2.239259 1.075632 1.796096 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730008 0.600950 0.042327 2 1 0 1.242341 1.559671 -0.003564 3 6 0 -0.729807 0.615758 -0.040352 4 1 0 -1.214769 1.583117 0.044097 5 6 0 -1.412121 -0.526598 0.045523 6 1 0 -2.414581 -0.600637 -0.361115 7 1 0 -1.069631 -1.442937 0.486093 8 6 0 1.410581 -0.529176 -0.052106 9 1 0 2.457777 -0.584536 0.213262 10 1 0 1.006893 -1.480285 -0.351125 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3010760 6.4450336 4.8912508 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 71.3021563114 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005260 -0.003892 0.000632 Ang= -0.75 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) = 0.649498795711E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0049 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 0.015009228 -0.006996685 0.011786227 2 1 0.006444171 0.007741141 -0.007336835 3 6 0.002421493 0.016005953 -0.007889247 4 1 -0.000913952 -0.010497155 0.013589176 5 6 0.007191119 -0.019615354 -0.004797973 6 1 0.005719032 0.002658550 -0.009308884 7 1 -0.009475799 -0.001544396 0.006863327 8 6 -0.022687828 0.014061172 -0.002975699 9 1 -0.003856714 -0.001772870 0.006866579 10 1 0.000149249 -0.000040357 -0.006796672 ------------------------------------------------------------------- Cartesian Forces: Max 0.022687828 RMS 0.009567853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027574377 RMS 0.008580174 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.53D-02 DEPred=-4.63D-02 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 9.83D-01 DXNew= 1.4270D+00 2.9490D+00 Trust test= 7.62D-01 RLast= 9.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00239 0.00259 0.00299 Eigenvalues --- 0.00341 0.03679 0.14421 0.15773 0.15906 Eigenvalues --- 0.16000 0.16001 0.16117 0.19221 0.22049 Eigenvalues --- 0.27208 0.28593 0.36648 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.76746 RFO step: Lambda=-2.52238609D-02 EMin= 2.34315071D-03 Quartic linear search produced a step of 0.35027. Iteration 1 RMS(Cart)= 0.13718874 RMS(Int)= 0.08022646 Iteration 2 RMS(Cart)= 0.07511727 RMS(Int)= 0.01219205 Iteration 3 RMS(Cart)= 0.00929481 RMS(Int)= 0.00383406 Iteration 4 RMS(Cart)= 0.00019033 RMS(Int)= 0.00383054 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00383054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05602 0.00255 -0.00165 0.00894 0.00729 2.06331 R2 2.76321 0.01322 -0.01220 0.03383 0.02164 2.78485 R3 2.49936 0.02757 -0.03954 0.08199 0.04245 2.54181 R4 2.05112 0.00231 -0.00147 0.00801 0.00654 2.05765 R5 2.51972 0.01456 -0.03258 0.03663 0.00406 2.52378 R6 2.04908 0.00055 -0.00085 0.00275 0.00189 2.05097 R7 2.02746 0.00254 -0.00104 0.00739 0.00635 2.03381 R8 2.04414 0.00158 -0.00123 0.00558 0.00434 2.04849 R9 2.03265 0.00259 -0.00161 0.00805 0.00644 2.03909 A1 2.04745 -0.00913 0.00276 -0.04035 -0.04357 2.00388 A2 2.10322 -0.00316 0.01448 -0.01027 -0.00155 2.10166 A3 2.11570 0.01317 0.01172 0.05254 0.05839 2.17409 A4 2.03834 -0.00809 0.00315 -0.02976 -0.03462 2.00372 A5 2.09273 0.01526 0.01523 0.06127 0.06856 2.16129 A6 2.12929 -0.00590 0.01463 -0.02049 -0.01374 2.11556 A7 2.10300 0.00472 0.00522 0.02681 0.02743 2.13043 A8 2.20784 -0.00416 -0.00102 -0.01788 -0.02350 2.18435 A9 1.97230 -0.00056 0.00616 -0.00736 -0.00581 1.96649 A10 2.12276 0.00303 0.00235 0.02120 0.01738 2.14015 A11 2.19233 -0.00212 -0.00248 -0.00472 -0.01336 2.17897 A12 1.96738 -0.00086 0.00781 -0.00851 -0.00688 1.96050 D1 -0.19302 0.00588 0.10855 0.04680 0.15371 -0.03930 D2 -3.11127 0.00064 0.01098 -0.00315 0.00754 -3.10373 D3 -3.13952 0.00130 0.01138 0.03737 0.04904 -3.09047 D4 0.22542 -0.00394 -0.08619 -0.01258 -0.09714 0.12828 D5 0.43079 -0.00877 -0.05772 -0.31807 -0.37671 0.05408 D6 -2.75437 -0.00723 -0.15945 -0.07463 -0.23544 -2.98981 D7 -2.91208 -0.00463 0.03938 -0.31135 -0.27061 3.10049 D8 0.18595 -0.00308 -0.06235 -0.06791 -0.12935 0.05660 D9 -2.75029 -0.00693 -0.00013 -0.36127 -0.36039 -3.11069 D10 0.38001 -0.00656 -0.10244 -0.17584 -0.27752 0.10249 D11 0.62661 -0.01237 -0.09957 -0.41347 -0.51379 0.11282 D12 -2.52627 -0.01200 -0.20187 -0.22804 -0.43092 -2.95719 Item Value Threshold Converged? Maximum Force 0.027574 0.000450 NO RMS Force 0.008580 0.000300 NO Maximum Displacement 0.478672 0.001800 NO RMS Displacement 0.200565 0.001200 NO Predicted change in Energy=-2.446397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879195 3.554161 3.981641 2 1 0 -2.318920 4.188348 4.671600 3 6 0 -2.130448 2.398153 3.457473 4 1 0 -1.095617 2.335163 3.790310 5 6 0 -2.626423 1.530835 2.571244 6 1 0 -2.059160 0.672611 2.225410 7 1 0 -3.578453 1.624861 2.078193 8 6 0 -4.181543 3.791501 3.743395 9 1 0 -4.710842 4.632919 4.175763 10 1 0 -4.835060 3.139119 3.185152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091854 0.000000 3 C 1.473678 2.171273 0.000000 4 H 2.168804 2.389024 1.088863 0.000000 5 C 2.479306 3.401240 1.335527 2.115758 0.000000 6 H 3.472770 4.290889 2.121451 2.478186 1.085328 7 H 2.798977 3.857934 2.144087 3.098443 1.076244 8 C 1.345065 2.118588 2.496029 3.412632 2.983780 9 H 2.134557 2.482899 3.488345 4.300942 4.067211 10 H 2.152223 3.105056 2.817467 3.872467 2.800275 6 7 8 9 10 6 H 0.000000 7 H 1.799084 0.000000 8 C 4.066480 2.798383 0.000000 9 H 5.149692 3.838035 1.084012 0.000000 10 H 3.835413 2.257742 1.079038 1.796713 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729664 0.589627 0.033478 2 1 0 1.186631 1.581248 0.029494 3 6 0 -0.742736 0.586922 -0.027825 4 1 0 -1.201618 1.574363 -0.030999 5 6 0 -1.486457 -0.521752 0.008965 6 1 0 -2.568756 -0.492295 -0.066520 7 1 0 -1.109153 -1.515786 0.175815 8 6 0 1.497259 -0.514090 -0.009029 9 1 0 2.580458 -0.473314 0.001047 10 1 0 1.126055 -1.518457 -0.142365 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2633537 5.9274713 4.5928420 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 70.6795371288 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001375 0.000454 -0.003772 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) = 0.485560946605E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 -0.012535848 -0.004735670 0.000338064 2 1 0.001388599 0.002603233 -0.003169597 3 6 -0.005523258 0.008448228 -0.004904440 4 1 0.000243782 -0.003103500 0.004301418 5 6 0.007740115 -0.002176616 -0.003515197 6 1 -0.001120626 0.001128874 0.000024486 7 1 -0.003412823 -0.001109866 0.003353801 8 6 0.009112433 -0.001874555 0.008949255 9 1 0.001757562 -0.000271142 -0.001778607 10 1 0.002350064 0.001091014 -0.003599184 ------------------------------------------------------------------- Cartesian Forces: Max 0.012535848 RMS 0.004650662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013618905 RMS 0.003118855 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 5 6 DE= -1.64D-02 DEPred=-2.45D-02 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 9.98D-01 DXNew= 2.4000D+00 2.9927D+00 Trust test= 6.70D-01 RLast= 9.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00250 0.00254 0.00259 Eigenvalues --- 0.01881 0.02350 0.13448 0.15711 0.15969 Eigenvalues --- 0.16000 0.16006 0.16014 0.17776 0.21985 Eigenvalues --- 0.27065 0.29149 0.36665 0.37208 0.37229 Eigenvalues --- 0.37230 0.37230 0.37255 0.70868 RFO step: Lambda=-3.90552028D-03 EMin= 2.36800008D-03 Quartic linear search produced a step of 0.17878. Iteration 1 RMS(Cart)= 0.08394292 RMS(Int)= 0.01005129 Iteration 2 RMS(Cart)= 0.00912552 RMS(Int)= 0.00346893 Iteration 3 RMS(Cart)= 0.00010620 RMS(Int)= 0.00346714 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00346714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06331 0.00022 0.00130 0.00093 0.00223 2.06554 R2 2.78485 -0.00329 0.00387 -0.01013 -0.00626 2.77859 R3 2.54181 -0.01362 0.00759 -0.03398 -0.02639 2.51541 R4 2.05765 0.00173 0.00117 0.00564 0.00681 2.06447 R5 2.52378 0.00030 0.00073 0.00713 0.00785 2.53163 R6 2.05097 -0.00149 0.00034 -0.00556 -0.00522 2.04575 R7 2.03381 0.00139 0.00114 0.00623 0.00736 2.04117 R8 2.04849 -0.00178 0.00078 -0.00537 -0.00459 2.04390 R9 2.03909 -0.00022 0.00115 0.00076 0.00191 2.04100 A1 2.00388 -0.00071 -0.00779 -0.02020 -0.02938 1.97451 A2 2.10166 -0.00050 -0.00028 -0.00152 -0.00318 2.09848 A3 2.17409 0.00141 0.01044 0.02705 0.03610 2.21019 A4 2.00372 -0.00159 -0.00619 -0.02373 -0.03064 1.97308 A5 2.16129 0.00349 0.01226 0.04207 0.05361 2.21490 A6 2.11556 -0.00173 -0.00246 -0.01837 -0.02154 2.09402 A7 2.13043 0.00166 0.00490 0.02531 0.02879 2.15922 A8 2.18435 -0.00202 -0.00420 -0.03012 -0.03575 2.14860 A9 1.96649 0.00056 -0.00104 0.01102 0.00855 1.97504 A10 2.14015 0.00043 0.00311 0.01623 0.00815 2.14830 A11 2.17897 -0.00169 -0.00239 -0.01698 -0.03055 2.14841 A12 1.96050 0.00160 -0.00123 0.02405 0.01145 1.97196 D1 -0.03930 0.00269 0.02748 0.07003 0.09709 0.05779 D2 -3.10373 0.00044 0.00135 0.07166 0.07270 -3.03104 D3 -3.09047 0.00006 0.00877 0.00253 0.01161 -3.07887 D4 0.12828 -0.00219 -0.01737 0.00416 -0.01279 0.11549 D5 0.05408 0.00001 -0.06735 0.11822 0.04969 0.10377 D6 -2.98981 -0.00478 -0.04209 -0.20154 -0.24313 3.05024 D7 3.10049 0.00278 -0.04838 0.18849 0.13962 -3.04308 D8 0.05660 -0.00201 -0.02313 -0.13126 -0.15320 -0.09661 D9 -3.11069 0.00104 -0.06443 -0.00644 -0.07082 3.10168 D10 0.10249 -0.00255 -0.04962 -0.12224 -0.17177 -0.06928 D11 0.11282 -0.00138 -0.09186 -0.00472 -0.09667 0.01615 D12 -2.95719 -0.00497 -0.07704 -0.12053 -0.19762 3.12837 Item Value Threshold Converged? Maximum Force 0.013619 0.000450 NO RMS Force 0.003119 0.000300 NO Maximum Displacement 0.248912 0.001800 NO RMS Displacement 0.087911 0.001200 NO Predicted change in Energy=-2.723539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.917718 3.524123 4.008557 2 1 0 -2.312191 4.172640 4.646907 3 6 0 -2.160708 2.394659 3.448894 4 1 0 -1.129276 2.351990 3.806408 5 6 0 -2.593468 1.504890 2.545689 6 1 0 -1.978068 0.711344 2.141315 7 1 0 -3.604918 1.493142 2.166833 8 6 0 -4.206301 3.792662 3.810405 9 1 0 -4.686111 4.689173 4.179015 10 1 0 -4.826901 3.233046 3.126158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093037 0.000000 3 C 1.470366 2.149279 0.000000 4 H 2.147856 2.328195 1.092469 0.000000 5 C 2.514443 3.407510 1.339682 2.109704 0.000000 6 H 3.504463 4.286047 2.139315 2.486906 1.082567 7 H 2.826495 3.873193 2.131233 3.091056 1.080139 8 C 1.331098 2.105178 2.503908 3.397592 3.071585 9 H 2.124526 2.474111 3.489346 4.272275 4.145668 10 H 2.123283 3.085333 2.813474 3.861532 2.883000 6 7 8 9 10 6 H 0.000000 7 H 1.805131 0.000000 8 C 4.152758 2.889772 0.000000 9 H 5.225786 3.928418 1.081584 0.000000 10 H 3.929980 2.332555 1.080050 1.802397 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739464 0.564338 0.012327 2 1 0 1.169930 1.566951 0.077099 3 6 0 -0.730441 0.568097 -0.024301 4 1 0 -1.155360 1.574436 -0.038922 5 6 0 -1.538894 -0.499376 0.016365 6 1 0 -2.619522 -0.434850 0.021924 7 1 0 -1.173969 -1.515994 0.020451 8 6 0 1.532328 -0.504000 -0.030616 9 1 0 2.605818 -0.447822 0.088907 10 1 0 1.158359 -1.517070 -0.012105 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2664201 5.6897046 4.4918459 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 70.5599384633 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000062 0.000337 0.003399 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) = 0.481815853211E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.004445547 -0.004605394 0.002993263 2 1 0.000340339 0.001012255 0.001725638 3 6 -0.000505531 -0.001826585 -0.006311945 4 1 0.001621336 -0.001349781 0.000706610 5 6 -0.001283743 0.003846543 0.006503384 6 1 -0.000315655 0.001692026 0.001265135 7 1 -0.000022526 0.000359933 -0.001224938 8 6 -0.000391289 0.006938930 -0.013140400 9 1 -0.001241407 -0.002934951 0.004031777 10 1 -0.002647071 -0.003132976 0.003451474 ------------------------------------------------------------------- Cartesian Forces: Max 0.013140400 RMS 0.003844832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007805279 RMS 0.002885235 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.75D-04 DEPred=-2.72D-03 R= 1.38D-01 Trust test= 1.38D-01 RLast= 4.62D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00238 0.00249 0.00370 Eigenvalues --- 0.01575 0.03842 0.13870 0.15819 0.15996 Eigenvalues --- 0.16000 0.16005 0.16046 0.18210 0.21976 Eigenvalues --- 0.27154 0.31566 0.36651 0.37057 0.37224 Eigenvalues --- 0.37230 0.37230 0.37333 0.68508 RFO step: Lambda=-2.75571953D-03 EMin= 2.34885641D-03 Quartic linear search produced a step of -0.45341. Iteration 1 RMS(Cart)= 0.07013425 RMS(Int)= 0.02464525 Iteration 2 RMS(Cart)= 0.01619120 RMS(Int)= 0.00755086 Iteration 3 RMS(Cart)= 0.00038359 RMS(Int)= 0.00754041 Iteration 4 RMS(Cart)= 0.00000400 RMS(Int)= 0.00754041 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00754041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06554 0.00180 -0.00101 0.00517 0.00415 2.06969 R2 2.77859 -0.00271 0.00284 -0.01591 -0.01307 2.76552 R3 2.51541 0.00516 0.01197 -0.03540 -0.02343 2.49198 R4 2.06447 0.00181 -0.00309 0.01062 0.00753 2.07200 R5 2.53163 -0.00781 -0.00356 -0.00696 -0.01052 2.52111 R6 2.04575 -0.00189 0.00237 -0.00799 -0.00562 2.04013 R7 2.04117 0.00045 -0.00334 0.00785 0.00451 2.04568 R8 2.04390 -0.00051 0.00208 -0.00620 -0.00412 2.03978 R9 2.04100 0.00096 -0.00087 0.00255 0.00169 2.04268 A1 1.97451 0.00280 0.01332 -0.01158 0.00028 1.97479 A2 2.09848 0.00156 0.00144 -0.00184 -0.00183 2.09665 A3 2.21019 -0.00436 -0.01637 0.01407 -0.00373 2.20646 A4 1.97308 0.00376 0.01389 -0.00734 -0.00316 1.96992 A5 2.21490 -0.00548 -0.02431 0.03023 -0.00361 2.21130 A6 2.09402 0.00178 0.00976 -0.01065 -0.01047 2.08355 A7 2.15922 -0.00163 -0.01305 0.01546 -0.00125 2.15797 A8 2.14860 0.00125 0.01621 -0.02440 -0.01184 2.13676 A9 1.97504 0.00040 -0.00388 0.00383 -0.00377 1.97128 A10 2.14830 0.00019 -0.00370 0.02412 -0.00192 2.14639 A11 2.14841 0.00167 0.01385 0.00036 -0.00813 2.14028 A12 1.97196 -0.00052 -0.00519 0.02536 -0.00286 1.96910 D1 0.05779 0.00028 -0.04402 0.25526 0.21122 0.26900 D2 -3.03104 -0.00090 -0.03296 -0.01712 -0.04984 -3.08088 D3 -3.07887 0.00091 -0.00526 0.10064 0.09514 -2.98373 D4 0.11549 -0.00027 0.00580 -0.17174 -0.16592 -0.05043 D5 0.10377 -0.00407 -0.02253 -0.27019 -0.29022 -0.18645 D6 3.05024 0.00479 0.11024 0.06433 0.17240 -3.06054 D7 -3.04308 -0.00474 -0.06330 -0.10564 -0.16678 3.07333 D8 -0.09661 0.00412 0.06946 0.22888 0.29585 0.19924 D9 3.10168 0.00065 0.03211 0.21167 0.24280 -2.93871 D10 -0.06928 0.00159 0.07788 -0.01754 0.05996 -0.00932 D11 0.01615 -0.00063 0.04383 -0.07791 -0.03370 -0.01755 D12 3.12837 0.00031 0.08960 -0.30712 -0.21653 2.91184 Item Value Threshold Converged? Maximum Force 0.007805 0.000450 NO RMS Force 0.002885 0.000300 NO Maximum Displacement 0.154381 0.001800 NO RMS Displacement 0.079924 0.001200 NO Predicted change in Energy=-2.854265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910999 3.536490 3.985625 2 1 0 -2.311144 4.186924 4.631108 3 6 0 -2.135045 2.453937 3.379276 4 1 0 -1.163680 2.302274 3.864729 5 6 0 -2.576918 1.550303 2.502888 6 1 0 -2.021908 0.667755 2.222548 7 1 0 -3.601133 1.533671 2.152787 8 6 0 -4.169022 3.837057 3.728710 9 1 0 -4.707244 4.611241 4.254130 10 1 0 -4.818568 3.188021 3.158379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095235 0.000000 3 C 1.463450 2.145073 0.000000 4 H 2.142669 2.335790 1.096456 0.000000 5 C 2.501012 3.398783 1.334115 2.101741 0.000000 6 H 3.482609 4.274268 2.131025 2.470823 1.079591 7 H 2.801226 3.853038 2.121457 3.076146 1.082526 8 C 1.318699 2.094860 2.484389 3.377298 3.044122 9 H 2.110374 2.462408 3.469228 4.247330 4.120010 10 H 2.108218 3.074722 2.790873 3.826445 2.852505 6 7 8 9 10 6 H 0.000000 7 H 1.802396 0.000000 8 C 4.113770 2.848091 0.000000 9 H 5.185503 3.887231 1.079403 0.000000 10 H 3.879282 2.286971 1.080942 1.799617 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738087 0.560425 -0.006649 2 1 0 1.176380 1.562198 0.055722 3 6 0 -0.724980 0.569594 0.025556 4 1 0 -1.149116 1.562894 -0.163337 5 6 0 -1.528990 -0.495015 0.031652 6 1 0 -2.595658 -0.439866 -0.125496 7 1 0 -1.150153 -1.508707 0.003823 8 6 0 1.515087 -0.504759 0.018249 9 1 0 2.589533 -0.450445 -0.069647 10 1 0 1.133786 -1.507546 -0.113906 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3794735 5.7802918 4.5569921 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 70.7713711398 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 -0.000043 0.000777 Ang= 0.09 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) = 0.520396477265E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0040 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 0.025665043 0.009426888 -0.007464272 2 1 0.000324331 0.000039245 0.002911996 3 6 0.000495927 -0.013344720 0.012289802 4 1 0.004343555 0.004043662 -0.005470850 5 6 -0.008840706 -0.005509465 0.008760952 6 1 0.002835540 0.003431209 -0.004703195 7 1 0.002031020 0.002855345 -0.006317031 8 6 -0.026037797 -0.009446403 0.010420445 9 1 0.000025246 0.004758636 -0.004026493 10 1 -0.000842159 0.003745604 -0.006401355 ------------------------------------------------------------------- Cartesian Forces: Max 0.026037797 RMS 0.009048243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025405761 RMS 0.005814295 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 6 8 7 DE= 3.86D-03 DEPred=-2.85D-03 R=-1.35D+00 Trust test=-1.35D+00 RLast= 6.52D-01 DXMaxT set to 1.20D+00 ITU= -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72783. Iteration 1 RMS(Cart)= 0.05925168 RMS(Int)= 0.00659544 Iteration 2 RMS(Cart)= 0.00666343 RMS(Int)= 0.00174983 Iteration 3 RMS(Cart)= 0.00002010 RMS(Int)= 0.00174971 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00174971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06969 0.00192 -0.00302 0.00000 -0.00302 2.06667 R2 2.76552 0.00488 0.00951 0.00000 0.00951 2.77503 R3 2.49198 0.02541 0.01705 0.00000 0.01705 2.50903 R4 2.07200 0.00087 -0.00548 0.00000 -0.00548 2.06652 R5 2.52111 0.00227 0.00766 0.00000 0.00766 2.52877 R6 2.04013 -0.00013 0.00409 0.00000 0.00409 2.04422 R7 2.04568 0.00008 -0.00328 0.00000 -0.00328 2.04239 R8 2.03978 0.00144 0.00300 0.00000 0.00300 2.04278 R9 2.04268 0.00163 -0.00123 0.00000 -0.00123 2.04146 A1 1.97479 0.00164 -0.00021 0.00000 0.00018 1.97496 A2 2.09665 0.00114 0.00133 0.00000 0.00171 2.09836 A3 2.20646 -0.00257 0.00272 0.00000 0.00310 2.20955 A4 1.96992 0.00292 0.00230 0.00000 0.00421 1.97413 A5 2.21130 -0.00362 0.00262 0.00000 0.00454 2.21583 A6 2.08355 0.00184 0.00762 0.00000 0.00953 2.09308 A7 2.15797 -0.00074 0.00091 0.00000 0.00175 2.15972 A8 2.13676 0.00315 0.00862 0.00000 0.00946 2.14622 A9 1.97128 -0.00050 0.00274 0.00000 0.00359 1.97486 A10 2.14639 0.00091 0.00140 0.00000 0.00679 2.15317 A11 2.14028 0.00323 0.00592 0.00000 0.01131 2.15159 A12 1.96910 -0.00172 0.00208 0.00000 0.00748 1.97658 D1 0.26900 -0.00454 -0.15373 0.00000 -0.15378 0.11522 D2 -3.08088 0.00215 0.03628 0.00000 0.03632 -3.04456 D3 -2.98373 -0.00226 -0.06924 0.00000 -0.06929 -3.05302 D4 -0.05043 0.00443 0.12076 0.00000 0.12081 0.07038 D5 -0.18645 0.00646 0.21123 0.00000 0.21137 0.02492 D6 -3.06054 -0.00488 -0.12548 0.00000 -0.12563 3.09701 D7 3.07333 0.00404 0.12138 0.00000 0.12153 -3.08832 D8 0.19924 -0.00730 -0.21533 0.00000 -0.21546 -0.01622 D9 -2.93871 -0.00911 -0.17671 0.00000 -0.17663 -3.11534 D10 -0.00932 0.00252 -0.04364 0.00000 -0.04361 -0.05293 D11 -0.01755 -0.00197 0.02453 0.00000 0.02449 0.00695 D12 2.91184 0.00965 0.15760 0.00000 0.15752 3.06935 Item Value Threshold Converged? Maximum Force 0.025406 0.000450 NO RMS Force 0.005814 0.000300 NO Maximum Displacement 0.113773 0.001800 NO RMS Displacement 0.058669 0.001200 NO Predicted change in Energy=-6.942303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915634 3.527792 4.002658 2 1 0 -2.311242 4.176596 4.642815 3 6 0 -2.154205 2.410579 3.429503 4 1 0 -1.136405 2.338303 3.822848 5 6 0 -2.588685 1.516594 2.533563 6 1 0 -1.987968 0.697025 2.162559 7 1 0 -3.603325 1.502165 2.161540 8 6 0 -4.196280 3.805254 3.788625 9 1 0 -4.694034 4.671447 4.201529 10 1 0 -4.827884 3.221916 3.134541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093635 0.000000 3 C 1.468484 2.148396 0.000000 4 H 2.147759 2.330646 1.093554 0.000000 5 C 2.511982 3.406102 1.338167 2.108691 0.000000 6 H 3.501395 4.285277 2.137534 2.485058 1.081757 7 H 2.822375 3.870244 2.129060 3.089460 1.080789 8 C 1.327724 2.102595 2.498831 3.393516 3.065536 9 H 2.123724 2.473319 3.486873 4.271263 4.143393 10 H 2.122236 3.085416 2.809596 3.857662 2.878075 6 7 8 9 10 6 H 0.000000 7 H 1.804891 0.000000 8 C 4.145096 2.881531 0.000000 9 H 5.222665 3.923716 1.080990 0.000000 10 H 3.922366 2.324612 1.080292 1.804859 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739392 0.563673 0.007159 2 1 0 1.171649 1.566205 0.071358 3 6 0 -0.728977 0.567960 -0.010672 4 1 0 -1.154528 1.573405 -0.072709 5 6 0 -1.537075 -0.498199 0.020544 6 1 0 -2.616309 -0.435518 -0.018478 7 1 0 -1.170033 -1.514744 0.015980 8 6 0 1.528221 -0.504033 -0.017379 9 1 0 2.605945 -0.448601 0.045682 10 1 0 1.153910 -1.517159 -0.039743 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3081336 5.7085224 4.5043060 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 70.6038354436 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000017 0.000213 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000029 -0.000564 Ang= -0.07 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) = 0.475720163669E-01 A.U. after 10 cycles NFock= 9 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 0.009533360 -0.000819020 -0.000289185 2 1 0.000286864 0.000719094 0.002006796 3 6 -0.000074866 -0.005036131 -0.001197320 4 1 0.001988452 0.000132378 -0.001085176 5 6 -0.003209379 0.001300018 0.007217640 6 1 0.000446545 0.002380779 -0.000303796 7 1 0.000590753 0.001142131 -0.002512883 8 6 -0.007376658 0.002583202 -0.006508149 9 1 -0.000499508 -0.001296330 0.001612673 10 1 -0.001685564 -0.001106121 0.001059399 ------------------------------------------------------------------- Cartesian Forces: Max 0.009533360 RMS 0.003262876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009878857 RMS 0.002721503 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00239 0.00249 0.01363 Eigenvalues --- 0.03236 0.04323 0.13932 0.15767 0.15995 Eigenvalues --- 0.16000 0.16021 0.16053 0.18242 0.21976 Eigenvalues --- 0.26972 0.32372 0.35894 0.36877 0.37222 Eigenvalues --- 0.37230 0.37231 0.37292 0.69473 RFO step: Lambda=-1.67777621D-03 EMin= 2.28571699D-03 Quartic linear search produced a step of -0.00178. Iteration 1 RMS(Cart)= 0.05209373 RMS(Int)= 0.00353586 Iteration 2 RMS(Cart)= 0.00269277 RMS(Int)= 0.00223398 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00223397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00223397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06667 0.00176 0.00000 0.00371 0.00371 2.07038 R2 2.77503 -0.00090 0.00001 -0.00676 -0.00675 2.76828 R3 2.50903 0.00988 0.00001 0.00577 0.00578 2.51481 R4 2.06652 0.00145 0.00000 0.00417 0.00416 2.07068 R5 2.52877 -0.00546 0.00001 -0.01281 -0.01281 2.51596 R6 2.04422 -0.00145 0.00000 -0.00325 -0.00324 2.04098 R7 2.04239 0.00030 0.00000 0.00050 0.00050 2.04290 R8 2.04278 -0.00019 0.00000 -0.00156 -0.00156 2.04122 R9 2.04146 0.00094 0.00000 0.00105 0.00105 2.04251 A1 1.97496 0.00256 0.00000 0.02109 0.02060 1.99556 A2 2.09836 0.00148 0.00000 0.00309 0.00262 2.10099 A3 2.20955 -0.00401 0.00000 -0.02550 -0.02598 2.18358 A4 1.97413 0.00355 0.00000 0.02292 0.02270 1.99683 A5 2.21583 -0.00536 0.00000 -0.03192 -0.03214 2.18370 A6 2.09308 0.00182 0.00000 0.00840 0.00819 2.10127 A7 2.15972 -0.00157 0.00000 -0.00835 -0.01566 2.14406 A8 2.14622 0.00159 0.00000 0.02045 0.01315 2.15937 A9 1.97486 0.00021 0.00000 0.00241 -0.00497 1.96989 A10 2.15317 -0.00042 -0.00001 -0.00424 -0.00499 2.14818 A11 2.15159 0.00117 -0.00001 0.01261 0.01185 2.16345 A12 1.97658 -0.00056 -0.00001 -0.00429 -0.00504 1.97154 D1 0.11522 -0.00100 -0.00010 0.06130 0.06135 0.17658 D2 -3.04456 -0.00008 0.00002 0.02277 0.02285 -3.02171 D3 -3.05302 0.00006 -0.00005 0.00393 0.00383 -3.04918 D4 0.07038 0.00098 0.00008 -0.03460 -0.03467 0.03571 D5 0.02492 -0.00125 0.00014 -0.08942 -0.08916 -0.06424 D6 3.09701 0.00220 -0.00008 -0.01247 -0.01244 3.08457 D7 -3.08832 -0.00239 0.00008 -0.02858 -0.02861 -3.11693 D8 -0.01622 0.00106 -0.00014 0.04837 0.04811 0.03189 D9 -3.11534 -0.00198 -0.00012 -0.07407 -0.07379 3.09406 D10 -0.05293 0.00184 -0.00003 0.16718 0.16665 0.11372 D11 0.00695 -0.00100 0.00002 -0.11486 -0.11434 -0.10740 D12 3.06935 0.00282 0.00011 0.12639 0.12610 -3.08773 Item Value Threshold Converged? Maximum Force 0.009879 0.000450 NO RMS Force 0.002722 0.000300 NO Maximum Displacement 0.156359 0.001800 NO RMS Displacement 0.051950 0.001200 NO Predicted change in Energy=-9.077583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899879 3.526566 4.011665 2 1 0 -2.300208 4.219968 4.611599 3 6 0 -2.143232 2.405903 3.448132 4 1 0 -1.123509 2.307009 3.836807 5 6 0 -2.624702 1.513602 2.585240 6 1 0 -2.021185 0.725510 2.159604 7 1 0 -3.603344 1.584907 2.131531 8 6 0 -4.182689 3.783476 3.767998 9 1 0 -4.703262 4.633304 4.184595 10 1 0 -4.813649 3.167427 3.143010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095597 0.000000 3 C 1.464912 2.160817 0.000000 4 H 2.161802 2.375782 1.095758 0.000000 5 C 2.482425 3.396446 1.331389 2.109382 0.000000 6 H 3.471044 4.278010 2.121066 2.473857 1.080041 7 H 2.792813 3.846095 2.130586 3.094992 1.081054 8 C 1.330781 2.108536 2.481815 3.397539 2.996426 9 H 2.122962 2.475449 3.472383 4.283368 4.075646 10 H 2.132149 3.095478 2.793590 3.852118 2.799596 6 7 8 9 10 6 H 0.000000 7 H 1.800716 0.000000 8 C 4.075560 2.801316 0.000000 9 H 5.154123 3.836355 1.080166 0.000000 10 H 3.837695 2.234345 1.080850 1.801633 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732363 0.579033 0.005141 2 1 0 1.182372 1.571655 0.117056 3 6 0 -0.732476 0.578448 -0.009530 4 1 0 -1.185001 1.573717 -0.082639 5 6 0 -1.498005 -0.510832 -0.004043 6 1 0 -2.576749 -0.468541 0.027757 7 1 0 -1.113273 -1.514191 0.113976 8 6 0 1.498407 -0.509006 -0.012912 9 1 0 2.577369 -0.471046 0.021107 10 1 0 1.113549 -1.517448 -0.069192 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7365974 5.9110143 4.6034338 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 70.7965072204 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000035 -0.000248 -0.001783 Ang= -0.21 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) = 0.477946413634E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 0.006634196 0.005695976 -0.004102063 2 1 -0.000670036 -0.001669904 0.002430438 3 6 0.001327422 -0.003397449 0.009206742 4 1 0.000122818 0.000683937 -0.000757208 5 6 0.002390528 0.003312771 -0.012829015 6 1 -0.000987663 -0.002808031 0.002363019 7 1 -0.001652150 -0.002424782 0.002781325 8 6 -0.006616226 0.000806927 0.000359887 9 1 -0.000260803 0.000326627 0.000103683 10 1 -0.000288086 -0.000526073 0.000443192 ------------------------------------------------------------------- Cartesian Forces: Max 0.012829015 RMS 0.003911146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006858079 RMS 0.002251767 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 6 8 7 10 9 DE= 2.23D-04 DEPred=-9.08D-04 R=-2.45D-01 Trust test=-2.45D-01 RLast= 2.87D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55695. Iteration 1 RMS(Cart)= 0.02881080 RMS(Int)= 0.00099392 Iteration 2 RMS(Cart)= 0.00082746 RMS(Int)= 0.00054816 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00054816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07038 -0.00009 -0.00207 0.00000 -0.00207 2.06831 R2 2.76828 0.00387 0.00376 0.00000 0.00376 2.77204 R3 2.51481 0.00686 -0.00322 0.00000 -0.00322 2.51159 R4 2.07068 -0.00022 -0.00232 0.00000 -0.00232 2.06836 R5 2.51596 0.00636 0.00713 0.00000 0.00713 2.52309 R6 2.04098 0.00057 0.00181 0.00000 0.00181 2.04279 R7 2.04290 0.00017 -0.00028 0.00000 -0.00028 2.04262 R8 2.04122 0.00042 0.00087 0.00000 0.00087 2.04208 R9 2.04251 0.00021 -0.00059 0.00000 -0.00059 2.04192 A1 1.99556 -0.00054 -0.01147 0.00000 -0.01135 1.98421 A2 2.10099 -0.00034 -0.00146 0.00000 -0.00134 2.09964 A3 2.18358 0.00106 0.01447 0.00000 0.01459 2.19816 A4 1.99683 -0.00062 -0.01264 0.00000 -0.01259 1.98424 A5 2.18370 0.00106 0.01790 0.00000 0.01795 2.20165 A6 2.10127 -0.00038 -0.00456 0.00000 -0.00451 2.09676 A7 2.14406 0.00066 0.00872 0.00000 0.01052 2.15459 A8 2.15937 0.00049 -0.00732 0.00000 -0.00552 2.15385 A9 1.96989 -0.00032 0.00277 0.00000 0.00457 1.97446 A10 2.14818 0.00012 0.00278 0.00000 0.00297 2.15115 A11 2.16345 -0.00009 -0.00660 0.00000 -0.00642 2.15703 A12 1.97154 -0.00003 0.00281 0.00000 0.00299 1.97453 D1 0.17658 -0.00170 -0.03417 0.00000 -0.03421 0.14237 D2 -3.02171 -0.00062 -0.01272 0.00000 -0.01274 -3.03445 D3 -3.04918 0.00076 -0.00213 0.00000 -0.00212 -3.05130 D4 0.03571 0.00184 0.01931 0.00000 0.01935 0.05506 D5 -0.06424 0.00132 0.04966 0.00000 0.04963 -0.01461 D6 3.08457 0.00190 0.00693 0.00000 0.00690 3.09147 D7 -3.11693 -0.00127 0.01593 0.00000 0.01596 -3.10097 D8 0.03189 -0.00069 -0.02679 0.00000 -0.02677 0.00512 D9 3.09406 0.00265 0.04110 0.00000 0.04109 3.13515 D10 0.11372 -0.00400 -0.09282 0.00000 -0.09278 0.02094 D11 -0.10740 0.00378 0.06368 0.00000 0.06365 -0.04374 D12 -3.08773 -0.00287 -0.07023 0.00000 -0.07022 3.12523 Item Value Threshold Converged? Maximum Force 0.006858 0.000450 NO RMS Force 0.002252 0.000300 NO Maximum Displacement 0.086987 0.001800 NO RMS Displacement 0.028883 0.001200 NO Predicted change in Energy=-3.783707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908551 3.527334 4.006758 2 1 0 -2.306236 4.196362 4.629300 3 6 0 -2.149022 2.408629 3.438062 4 1 0 -1.130297 2.324718 3.829411 5 6 0 -2.604184 1.515080 2.556553 6 1 0 -2.002646 0.708829 2.160742 7 1 0 -3.604422 1.538875 2.147511 8 6 0 -4.190280 3.795651 3.779545 9 1 0 -4.698337 4.654649 4.193973 10 1 0 -4.821685 3.197544 3.138325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094505 0.000000 3 C 1.466901 2.154008 0.000000 4 H 2.154049 2.350683 1.094530 0.000000 5 C 2.498981 3.402107 1.335164 2.109034 0.000000 6 H 3.488898 4.283554 2.131266 2.481239 1.080997 7 H 2.809805 3.860932 2.130771 3.093159 1.080906 8 C 1.329078 2.105297 2.491420 3.395531 3.035196 9 H 2.123492 2.474204 3.480662 4.276961 4.113820 10 H 2.126739 3.090004 2.802740 3.855616 2.843670 6 7 8 9 10 6 H 0.000000 7 H 1.804117 0.000000 8 C 4.115183 2.846015 0.000000 9 H 5.193291 3.884933 1.080625 0.000000 10 H 3.885402 2.283555 1.080540 1.803541 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736385 0.570455 0.006331 2 1 0 1.176829 1.568769 0.091870 3 6 0 -0.730421 0.572916 -0.010227 4 1 0 -1.167762 1.574040 -0.077174 5 6 0 -1.520028 -0.503555 0.009620 6 1 0 -2.599707 -0.450763 0.001887 7 1 0 -1.144799 -1.516001 0.059753 8 6 0 1.515064 -0.506408 -0.015420 9 1 0 2.593473 -0.458928 0.034875 10 1 0 1.135968 -1.517565 -0.053039 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0473884 5.7963276 4.5469863 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 70.6859792342 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000101 -0.000740 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 0.000147 0.001043 Ang= 0.12 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) = 0.472005564936E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-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 0.008214411 0.002079029 -0.001959129 2 1 -0.000149573 -0.000352352 0.002155083 3 6 0.000395528 -0.004485540 0.003259818 4 1 0.001136437 0.000356613 -0.000943783 5 6 -0.000799242 0.002328079 -0.001690304 6 1 -0.000207139 0.000212681 0.000984529 7 1 -0.000175379 -0.000425339 -0.000054004 8 6 -0.006999611 0.001715456 -0.003495264 9 1 -0.000374745 -0.000587301 0.000940251 10 1 -0.001040686 -0.000841327 0.000802802 ------------------------------------------------------------------- Cartesian Forces: Max 0.008214411 RMS 0.002528420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008472708 RMS 0.001798930 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 11 ITU= 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.00241 0.00710 0.02375 Eigenvalues --- 0.04007 0.04378 0.12941 0.15753 0.15977 Eigenvalues --- 0.15999 0.16009 0.16016 0.17768 0.21980 Eigenvalues --- 0.26857 0.29762 0.35361 0.36815 0.37223 Eigenvalues --- 0.37230 0.37231 0.37264 0.73522 RFO step: Lambda=-9.91392937D-04 EMin= 2.30290593D-03 Quartic linear search produced a step of 0.00013. Iteration 1 RMS(Cart)= 0.04645456 RMS(Int)= 0.00182457 Iteration 2 RMS(Cart)= 0.00239622 RMS(Int)= 0.00046064 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00046063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06831 0.00093 0.00000 0.00560 0.00560 2.07391 R2 2.77204 0.00111 0.00000 -0.00416 -0.00416 2.76788 R3 2.51159 0.00847 0.00000 0.01696 0.01696 2.52855 R4 2.06836 0.00069 0.00000 0.00685 0.00685 2.07521 R5 2.52309 -0.00051 0.00000 -0.00922 -0.00923 2.51387 R6 2.04279 -0.00063 0.00000 -0.00577 -0.00577 2.03702 R7 2.04262 0.00017 0.00000 0.00201 0.00201 2.04463 R8 2.04208 0.00007 0.00000 -0.00295 -0.00295 2.03913 R9 2.04192 0.00060 0.00000 0.00201 0.00201 2.04394 A1 1.98421 0.00121 0.00000 0.02580 0.02451 2.00872 A2 2.09964 0.00071 0.00000 0.00623 0.00496 2.10460 A3 2.19816 -0.00185 0.00000 -0.02781 -0.02910 2.16907 A4 1.98424 0.00175 0.00000 0.02721 0.02680 2.01105 A5 2.20165 -0.00262 0.00000 -0.03406 -0.03447 2.16718 A6 2.09676 0.00089 0.00000 0.00845 0.00805 2.10481 A7 2.15459 -0.00083 0.00000 -0.01319 -0.01370 2.14088 A8 2.15385 0.00077 0.00000 0.01430 0.01379 2.16764 A9 1.97446 0.00008 0.00000 0.00021 -0.00030 1.97417 A10 2.15115 -0.00021 0.00000 -0.00567 -0.00603 2.14512 A11 2.15703 0.00058 0.00000 0.00988 0.00953 2.16656 A12 1.97453 -0.00032 0.00000 -0.00278 -0.00314 1.97139 D1 0.14237 -0.00129 0.00000 -0.04479 -0.04508 0.09729 D2 -3.03445 -0.00032 0.00000 0.00869 0.00860 -3.02585 D3 -3.05130 0.00037 0.00000 0.04984 0.04993 -3.00138 D4 0.05506 0.00135 0.00000 0.10332 0.10361 0.15867 D5 -0.01461 -0.00011 -0.00001 -0.02535 -0.02556 -0.04017 D6 3.09147 0.00206 0.00000 0.02781 0.02761 3.11908 D7 -3.10097 -0.00189 0.00000 -0.12616 -0.12596 3.05626 D8 0.00512 0.00028 0.00000 -0.07300 -0.07280 -0.06768 D9 3.13515 0.00006 0.00000 -0.03776 -0.03767 3.09747 D10 0.02094 -0.00074 0.00001 -0.10135 -0.10124 -0.08030 D11 -0.04374 0.00109 -0.00001 0.01914 0.01902 -0.02472 D12 3.12523 0.00030 0.00001 -0.04445 -0.04454 3.08069 Item Value Threshold Converged? Maximum Force 0.008473 0.000450 NO RMS Force 0.001799 0.000300 NO Maximum Displacement 0.114588 0.001800 NO RMS Displacement 0.046363 0.001200 NO Predicted change in Energy=-5.244739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878381 3.553980 3.979447 2 1 0 -2.300115 4.225362 4.626970 3 6 0 -2.137358 2.403048 3.458309 4 1 0 -1.117305 2.287625 3.848325 5 6 0 -2.619905 1.547901 2.560800 6 1 0 -2.038755 0.731277 2.164123 7 1 0 -3.631757 1.574106 2.178532 8 6 0 -4.176903 3.780943 3.749862 9 1 0 -4.719635 4.594012 4.206744 10 1 0 -4.795546 3.169417 3.107069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097466 0.000000 3 C 1.464699 2.170965 0.000000 4 H 2.173071 2.400032 1.098155 0.000000 5 C 2.470571 3.397075 1.330282 2.112515 0.000000 6 H 3.459483 4.282821 2.116473 2.471401 1.077944 7 H 2.780427 3.846723 2.134995 3.101579 1.081970 8 C 1.338051 2.118764 2.478577 3.406000 2.970621 9 H 2.126863 2.483257 3.468231 4.292396 4.049294 10 H 2.141134 3.106815 2.788666 3.854410 2.767876 6 7 8 9 10 6 H 0.000000 7 H 1.802283 0.000000 8 C 4.048050 2.763403 0.000000 9 H 5.126415 3.796966 1.079064 0.000000 10 H 3.799154 2.182110 1.081604 1.801254 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728095 0.587530 0.036805 2 1 0 1.188365 1.582123 0.094830 3 6 0 -0.734992 0.583245 -0.031773 4 1 0 -1.202552 1.573485 -0.113962 5 6 0 -1.482193 -0.516132 0.020269 6 1 0 -2.559704 -0.488361 0.007503 7 1 0 -1.083555 -1.521640 0.046745 8 6 0 1.488209 -0.512410 -0.015553 9 1 0 2.566481 -0.479221 -0.040157 10 1 0 1.096253 -1.519783 -0.053447 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3989775 5.9903219 4.6360563 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 70.8255385105 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000078 -0.000296 -0.002220 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) = 0.474387065526E-01 A.U. after 12 cycles NFock= 11 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 -0.004877244 0.000674217 0.004835516 2 1 -0.000846820 -0.001236452 -0.001399236 3 6 0.005379339 0.005166066 0.001056115 4 1 -0.001702229 0.001260831 -0.000861569 5 6 -0.002372431 -0.007291265 -0.002713643 6 1 0.000261231 -0.001886826 -0.000725189 7 1 0.001127949 0.001443055 -0.001477549 8 6 0.002314802 0.000490175 0.001655075 9 1 0.000133215 0.001706713 -0.001261993 10 1 0.000582188 -0.000326515 0.000892473 ------------------------------------------------------------------- Cartesian Forces: Max 0.007291265 RMS 0.002606074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008645949 RMS 0.002349109 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 6 8 7 10 9 12 11 DE= 2.38D-04 DEPred=-5.24D-04 R=-4.54D-01 Trust test=-4.54D-01 RLast= 2.37D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59483. Iteration 1 RMS(Cart)= 0.02723562 RMS(Int)= 0.00057222 Iteration 2 RMS(Cart)= 0.00093366 RMS(Int)= 0.00011181 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00011181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07391 -0.00203 -0.00333 0.00000 -0.00333 2.07058 R2 2.76788 0.00407 0.00248 0.00000 0.00248 2.77036 R3 2.52855 -0.00284 -0.01009 0.00000 -0.01009 2.51846 R4 2.07521 -0.00202 -0.00407 0.00000 -0.00407 2.07114 R5 2.51387 0.00865 0.00549 0.00000 0.00549 2.51936 R6 2.03702 0.00184 0.00343 0.00000 0.00343 2.04045 R7 2.04463 -0.00050 -0.00120 0.00000 -0.00120 2.04343 R8 2.03913 0.00068 0.00175 0.00000 0.00175 2.04089 R9 2.04394 -0.00068 -0.00120 0.00000 -0.00120 2.04274 A1 2.00872 -0.00199 -0.01458 0.00000 -0.01427 1.99445 A2 2.10460 -0.00163 -0.00295 0.00000 -0.00264 2.10197 A3 2.16907 0.00366 0.01731 0.00000 0.01762 2.18669 A4 2.01105 -0.00292 -0.01594 0.00000 -0.01585 1.99520 A5 2.16718 0.00432 0.02050 0.00000 0.02060 2.18778 A6 2.10481 -0.00139 -0.00479 0.00000 -0.00469 2.10012 A7 2.14088 0.00106 0.00815 0.00000 0.00827 2.14916 A8 2.16764 -0.00058 -0.00820 0.00000 -0.00808 2.15956 A9 1.97417 -0.00043 0.00018 0.00000 0.00030 1.97447 A10 2.14512 0.00034 0.00358 0.00000 0.00367 2.14879 A11 2.16656 -0.00065 -0.00567 0.00000 -0.00558 2.16098 A12 1.97139 0.00032 0.00187 0.00000 0.00196 1.97335 D1 0.09729 0.00097 0.02682 0.00000 0.02689 0.12418 D2 -3.02585 0.00058 -0.00512 0.00000 -0.00509 -3.03094 D3 -3.00138 -0.00030 -0.02970 0.00000 -0.02972 -3.03110 D4 0.15867 -0.00069 -0.06163 0.00000 -0.06171 0.09697 D5 -0.04017 0.00105 0.01520 0.00000 0.01525 -0.02492 D6 3.11908 -0.00004 -0.01642 0.00000 -0.01638 3.10270 D7 3.05626 0.00239 0.07493 0.00000 0.07488 3.13114 D8 -0.06768 0.00130 0.04330 0.00000 0.04326 -0.02442 D9 3.09747 0.00062 0.02241 0.00000 0.02239 3.11986 D10 -0.08030 0.00215 0.06022 0.00000 0.06020 -0.02011 D11 -0.02472 0.00022 -0.01132 0.00000 -0.01129 -0.03601 D12 3.08069 0.00175 0.02649 0.00000 0.02652 3.10721 Item Value Threshold Converged? Maximum Force 0.008646 0.000450 NO RMS Force 0.002349 0.000300 NO Maximum Displacement 0.068819 0.001800 NO RMS Displacement 0.027570 0.001200 NO Predicted change in Energy=-2.063568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896298 3.538083 3.995996 2 1 0 -2.303814 4.207935 4.629107 3 6 0 -2.143844 2.406425 3.446135 4 1 0 -1.124332 2.309919 3.836641 5 6 0 -2.610601 1.528215 2.558289 6 1 0 -2.017487 0.717680 2.161893 7 1 0 -3.615841 1.552954 2.160582 8 6 0 -4.184911 3.789721 3.767346 9 1 0 -4.707588 4.630429 4.199089 10 1 0 -4.810944 3.186311 3.125103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095704 0.000000 3 C 1.466009 2.161122 0.000000 4 H 2.161861 2.371001 1.095999 0.000000 5 C 2.487608 3.400485 1.333186 2.110506 0.000000 6 H 3.477199 4.283807 2.125348 2.477444 1.079760 7 H 2.797717 3.855380 2.132565 3.096738 1.081337 8 C 1.332714 2.110938 2.486491 3.400259 3.009100 9 H 2.124910 2.478215 3.476481 4.284374 4.088192 10 H 2.132620 3.097006 2.797268 3.855575 2.812841 6 7 8 9 10 6 H 0.000000 7 H 1.803447 0.000000 8 C 4.088110 2.812234 0.000000 9 H 5.166858 3.849452 1.079992 0.000000 10 H 3.850366 2.241970 1.080971 1.802666 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733113 0.577496 0.018471 2 1 0 1.181737 1.574402 0.092515 3 6 0 -0.732425 0.577375 -0.018705 4 1 0 -1.182117 1.574220 -0.091438 5 6 0 -1.504761 -0.508823 0.013777 6 1 0 -2.583645 -0.466449 0.004049 7 1 0 -1.119687 -1.518478 0.053850 8 6 0 1.504198 -0.508971 -0.015348 9 1 0 2.583212 -0.467579 0.004584 10 1 0 1.119748 -1.518575 -0.052733 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7762774 5.8736585 4.5820987 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 70.7404457765 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000110 -0.000897 Ang= 0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000066 0.000185 0.001324 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) = 0.469992624681E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-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 0.002862968 0.001562580 0.000716455 2 1 -0.000468197 -0.000731499 0.000698253 3 6 0.002282564 -0.000527415 0.002342911 4 1 -0.000035693 0.000707899 -0.000913250 5 6 -0.001392126 -0.001511643 -0.002028331 6 1 -0.000008205 -0.000623708 0.000303141 7 1 0.000371472 0.000335986 -0.000620629 8 6 -0.003115396 0.001120702 -0.001372953 9 1 -0.000134711 0.000306805 0.000027153 10 1 -0.000362677 -0.000639710 0.000847250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115396 RMS 0.001269906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003727518 RMS 0.001004680 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00247 0.01868 0.02463 Eigenvalues --- 0.03960 0.04638 0.13575 0.15786 0.15991 Eigenvalues --- 0.16003 0.16018 0.16077 0.18357 0.21977 Eigenvalues --- 0.26974 0.35119 0.36476 0.36861 0.37228 Eigenvalues --- 0.37230 0.37234 0.38286 0.73826 RFO step: Lambda=-2.32963447D-04 EMin= 2.30500684D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.02942642 RMS(Int)= 0.00072530 Iteration 2 RMS(Cart)= 0.00075730 RMS(Int)= 0.00002781 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07058 -0.00030 0.00000 -0.00166 -0.00166 2.06892 R2 2.77036 0.00222 0.00000 0.00272 0.00272 2.77308 R3 2.51846 0.00373 0.00000 0.00582 0.00582 2.52428 R4 2.07114 -0.00042 0.00000 -0.00240 -0.00240 2.06873 R5 2.51936 0.00311 0.00000 0.00388 0.00388 2.52323 R6 2.04045 0.00035 0.00000 0.00132 0.00132 2.04177 R7 2.04343 -0.00011 0.00000 -0.00133 -0.00133 2.04210 R8 2.04089 0.00031 0.00000 0.00093 0.00093 2.04182 R9 2.04274 0.00006 0.00000 -0.00056 -0.00056 2.04218 A1 1.99445 -0.00007 0.00000 0.00196 0.00193 1.99639 A2 2.10197 -0.00018 0.00000 0.00022 0.00020 2.10216 A3 2.18669 0.00025 0.00000 -0.00203 -0.00205 2.18464 A4 1.99520 -0.00011 0.00000 0.00139 0.00132 1.99652 A5 2.18778 0.00009 0.00000 -0.00352 -0.00359 2.18419 A6 2.10012 0.00003 0.00000 0.00239 0.00232 2.10244 A7 2.14916 -0.00007 0.00000 -0.00232 -0.00232 2.14684 A8 2.15956 0.00019 0.00000 0.00260 0.00260 2.16215 A9 1.97447 -0.00012 0.00000 -0.00028 -0.00028 1.97418 A10 2.14879 -0.00002 0.00000 -0.00123 -0.00128 2.14751 A11 2.16098 0.00007 0.00000 0.00126 0.00121 2.16219 A12 1.97335 -0.00005 0.00000 0.00017 0.00012 1.97347 D1 0.12418 -0.00040 0.00000 0.00310 0.00310 0.12728 D2 -3.03094 0.00004 0.00000 0.02567 0.02566 -3.00528 D3 -3.03110 0.00009 0.00000 0.01566 0.01567 -3.01543 D4 0.09697 0.00053 0.00000 0.03823 0.03823 0.13519 D5 -0.02492 0.00036 0.00000 0.04401 0.04401 0.01909 D6 3.10270 0.00121 0.00000 0.06411 0.06411 -3.11638 D7 3.13114 -0.00016 0.00000 0.03072 0.03072 -3.12132 D8 -0.02442 0.00069 0.00000 0.05081 0.05082 0.02640 D9 3.11986 0.00028 0.00000 0.00227 0.00227 3.12213 D10 -0.02011 0.00043 0.00000 0.00373 0.00373 -0.01637 D11 -0.03601 0.00074 0.00000 0.02609 0.02609 -0.00992 D12 3.10721 0.00089 0.00000 0.02755 0.02755 3.13476 Item Value Threshold Converged? Maximum Force 0.003728 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.098467 0.001800 NO RMS Displacement 0.029429 0.001200 NO Predicted change in Energy=-1.180958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893640 3.540767 3.994068 2 1 0 -2.301627 4.213536 4.622991 3 6 0 -2.144571 2.400056 3.454543 4 1 0 -1.128486 2.299010 3.849240 5 6 0 -2.608775 1.534072 2.550416 6 1 0 -2.019925 0.714990 2.163442 7 1 0 -3.602890 1.578029 2.129018 8 6 0 -4.187039 3.787584 3.769260 9 1 0 -4.700669 4.649585 4.169993 10 1 0 -4.828039 3.150043 3.177210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094825 0.000000 3 C 1.467450 2.163018 0.000000 4 H 2.163031 2.374944 1.094726 0.000000 5 C 2.488393 3.401387 1.335238 2.112660 0.000000 6 H 3.478446 4.285857 2.126483 2.479053 1.080458 7 H 2.798890 3.854748 2.135284 3.098653 1.080635 8 C 1.335791 2.113071 2.489167 3.402498 3.009121 9 H 2.127388 2.480070 3.479350 4.288190 4.087232 10 H 2.135842 3.099041 2.800070 3.855200 2.815912 6 7 8 9 10 6 H 0.000000 7 H 1.803274 0.000000 8 C 4.088505 2.813140 0.000000 9 H 5.166592 3.847747 1.080485 0.000000 10 H 3.852624 2.251871 1.080677 1.802906 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732808 0.579457 0.024138 2 1 0 1.181690 1.574711 0.105477 3 6 0 -0.733698 0.578726 -0.028498 4 1 0 -1.183791 1.573605 -0.106328 5 6 0 -1.504057 -0.510738 0.021237 6 1 0 -2.583476 -0.469885 -0.002754 7 1 0 -1.119154 -1.518025 0.091903 8 6 0 1.504803 -0.509834 -0.018364 9 1 0 2.582928 -0.470563 0.041235 10 1 0 1.122666 -1.515509 -0.120607 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6813793 5.8697119 4.5781686 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 70.7084614475 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000002 -0.000250 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) = 0.469102255121E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.000963958 0.000647549 0.000036495 2 1 -0.000013372 0.000143901 -0.000437568 3 6 0.000216403 -0.000506687 0.000078333 4 1 -0.000055896 0.000040487 -0.000117875 5 6 0.000272438 -0.000274825 -0.000144386 6 1 -0.000133069 -0.000201591 0.000231263 7 1 0.000080910 0.000250132 -0.000189024 8 6 0.000358352 -0.000072853 0.000649180 9 1 -0.000012927 -0.000235232 0.000326614 10 1 0.000251118 0.000209117 -0.000433032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963958 RMS 0.000331134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784764 RMS 0.000279489 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 10 9 12 11 13 14 DE= -8.90D-05 DEPred=-1.18D-04 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4882D-01 Trust test= 7.54D-01 RLast= 1.16D-01 DXMaxT set to 3.49D-01 ITU= 1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00397 0.01994 0.02416 Eigenvalues --- 0.03874 0.04602 0.13715 0.15730 0.15986 Eigenvalues --- 0.16002 0.16023 0.16076 0.18744 0.21973 Eigenvalues --- 0.27188 0.35184 0.36502 0.36786 0.37225 Eigenvalues --- 0.37230 0.37231 0.38432 0.71615 RFO step: Lambda=-2.30583039D-04 EMin= 1.92663058D-03 Quartic linear search produced a step of -0.19009. Iteration 1 RMS(Cart)= 0.06357290 RMS(Int)= 0.00316462 Iteration 2 RMS(Cart)= 0.00344253 RMS(Int)= 0.00006000 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00005938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06892 -0.00017 0.00032 -0.00241 -0.00209 2.06683 R2 2.77308 0.00078 -0.00052 0.00521 0.00469 2.77777 R3 2.52428 -0.00069 -0.00111 0.00511 0.00401 2.52829 R4 2.06873 -0.00010 0.00046 -0.00294 -0.00248 2.06625 R5 2.52323 0.00014 -0.00074 0.00607 0.00534 2.52857 R6 2.04177 0.00000 -0.00025 0.00131 0.00106 2.04283 R7 2.04210 0.00001 0.00025 -0.00126 -0.00100 2.04110 R8 2.04182 -0.00006 -0.00018 0.00080 0.00063 2.04245 R9 2.04218 -0.00004 0.00011 -0.00062 -0.00052 2.04167 A1 1.99639 -0.00013 -0.00037 0.00074 0.00018 1.99656 A2 2.10216 -0.00019 -0.00004 -0.00073 -0.00096 2.10120 A3 2.18464 0.00032 0.00039 0.00003 0.00022 2.18486 A4 1.99652 -0.00014 -0.00025 -0.00007 -0.00034 1.99618 A5 2.18419 0.00034 0.00068 -0.00099 -0.00033 2.18386 A6 2.10244 -0.00020 -0.00044 0.00115 0.00069 2.10313 A7 2.14684 0.00009 0.00044 -0.00116 -0.00073 2.14611 A8 2.16215 -0.00013 -0.00049 0.00084 0.00034 2.16249 A9 1.97418 0.00004 0.00005 0.00034 0.00038 1.97456 A10 2.14751 0.00001 0.00024 -0.00103 -0.00079 2.14672 A11 2.16219 -0.00014 -0.00023 -0.00062 -0.00085 2.16134 A12 1.97347 0.00014 -0.00002 0.00159 0.00156 1.97503 D1 0.12728 0.00010 -0.00059 0.05269 0.05209 0.17937 D2 -3.00528 0.00002 -0.00488 0.04228 0.03740 -2.96788 D3 -3.01543 0.00022 -0.00298 0.09234 0.08936 -2.92607 D4 0.13519 0.00015 -0.00727 0.08193 0.07467 0.20986 D5 0.01909 -0.00027 -0.00837 -0.03633 -0.04471 -0.02562 D6 -3.11638 -0.00038 -0.01219 -0.02302 -0.03522 3.13159 D7 -3.12132 -0.00040 -0.00584 -0.07822 -0.08406 3.07780 D8 0.02640 -0.00051 -0.00966 -0.06491 -0.07457 -0.04817 D9 3.12213 0.00033 -0.00043 0.10655 0.10612 -3.05494 D10 -0.01637 0.00031 -0.00071 0.09657 0.09586 0.07948 D11 -0.00992 0.00024 -0.00496 0.09556 0.09060 0.08067 D12 3.13476 0.00022 -0.00524 0.08558 0.08033 -3.06809 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.175789 0.001800 NO RMS Displacement 0.063588 0.001200 NO Predicted change in Energy=-1.284520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886883 3.560099 3.967897 2 1 0 -2.289160 4.247863 4.572816 3 6 0 -2.141863 2.404626 3.447772 4 1 0 -1.141252 2.284812 3.872004 5 6 0 -2.602171 1.537816 2.538285 6 1 0 -2.055163 0.655389 2.237110 7 1 0 -3.552927 1.639745 2.035994 8 6 0 -4.193753 3.780547 3.784858 9 1 0 -4.718482 4.613160 4.231600 10 1 0 -4.834006 3.143614 3.191845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093718 0.000000 3 C 1.469933 2.164473 0.000000 4 H 2.163974 2.379580 1.093413 0.000000 5 C 2.492886 3.403182 1.338062 2.114496 0.000000 6 H 3.482058 4.291404 2.129097 2.482566 1.081018 7 H 2.804215 3.851604 2.137583 3.098906 1.080103 8 C 1.337912 2.113465 2.493398 3.400380 3.019424 9 H 2.129139 2.480217 3.482954 4.283351 4.099248 10 H 2.137055 3.098820 2.803432 3.851829 2.826096 6 7 8 9 10 6 H 0.000000 7 H 1.803525 0.000000 8 C 4.090930 2.837643 0.000000 9 H 5.170610 3.875616 1.080816 0.000000 10 H 3.850292 2.288837 1.080404 1.803885 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734249 0.576796 0.048644 2 1 0 1.182845 1.568911 0.152033 3 6 0 -0.733418 0.579629 -0.032892 4 1 0 -1.176487 1.571425 -0.157718 5 6 0 -1.509973 -0.508341 0.027908 6 1 0 -2.581178 -0.475042 -0.113558 7 1 0 -1.137435 -1.504713 0.215209 8 6 0 1.508818 -0.510973 -0.033873 9 1 0 2.588697 -0.466547 -0.026762 10 1 0 1.125503 -1.516704 -0.127926 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6687176 5.8326640 4.5644899 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 70.6504578405 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 0.000101 0.000642 Ang= 0.08 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) = 0.471848985966E-01 A.U. after 13 cycles NFock= 12 Conv=0.18D-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 -0.002650793 -0.000500578 -0.000805852 2 1 0.000196932 0.000219140 -0.000044856 3 6 -0.002712785 -0.000902012 -0.002973747 4 1 -0.000305199 -0.000848864 0.001174558 5 6 0.001558174 0.001828815 0.002706552 6 1 0.000743823 0.001426997 -0.001323024 7 1 -0.000701371 -0.000509806 0.001101007 8 6 0.003331270 -0.000831724 0.000916547 9 1 0.000494244 0.000422764 -0.001084417 10 1 0.000045705 -0.000304732 0.000333231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331270 RMS 0.001426661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004018273 RMS 0.001207542 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 6 8 7 10 9 12 11 13 15 14 DE= 2.75D-04 DEPred=-1.28D-04 R=-2.14D+00 Trust test=-2.14D+00 RLast= 2.62D-01 DXMaxT set to 1.74D-01 ITU= -1 1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76591. Iteration 1 RMS(Cart)= 0.04869801 RMS(Int)= 0.00185272 Iteration 2 RMS(Cart)= 0.00201746 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00001098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06683 0.00022 0.00160 0.00000 0.00160 2.06843 R2 2.77777 -0.00174 -0.00359 0.00000 -0.00359 2.77418 R3 2.52829 -0.00392 -0.00307 0.00000 -0.00307 2.52522 R4 2.06625 0.00027 0.00190 0.00000 0.00190 2.06815 R5 2.52857 -0.00402 -0.00409 0.00000 -0.00409 2.52448 R6 2.04283 -0.00042 -0.00081 0.00000 -0.00081 2.04202 R7 2.04110 0.00006 0.00077 0.00000 0.00077 2.04187 R8 2.04245 -0.00036 -0.00048 0.00000 -0.00048 2.04197 R9 2.04167 -0.00003 0.00040 0.00000 0.00040 2.04206 A1 1.99656 0.00020 -0.00014 0.00000 -0.00010 1.99646 A2 2.10120 0.00026 0.00074 0.00000 0.00077 2.10197 A3 2.18486 -0.00044 -0.00017 0.00000 -0.00013 2.18472 A4 1.99618 0.00000 0.00026 0.00000 0.00026 1.99645 A5 2.18386 -0.00002 0.00025 0.00000 0.00026 2.18412 A6 2.10313 0.00002 -0.00053 0.00000 -0.00052 2.10261 A7 2.14611 0.00009 0.00056 0.00000 0.00056 2.14667 A8 2.16249 -0.00030 -0.00026 0.00000 -0.00026 2.16224 A9 1.97456 0.00021 -0.00029 0.00000 -0.00029 1.97428 A10 2.14672 -0.00001 0.00061 0.00000 0.00061 2.14733 A11 2.16134 -0.00015 0.00065 0.00000 0.00065 2.16199 A12 1.97503 0.00016 -0.00120 0.00000 -0.00120 1.97384 D1 0.17937 0.00036 -0.03990 0.00000 -0.03990 0.13947 D2 -2.96788 0.00069 -0.02865 0.00000 -0.02864 -2.99653 D3 -2.92607 -0.00034 -0.06844 0.00000 -0.06844 -2.99451 D4 0.20986 -0.00002 -0.05719 0.00000 -0.05719 0.15267 D5 -0.02562 0.00066 0.03424 0.00000 0.03424 0.00863 D6 3.13159 -0.00001 0.02697 0.00000 0.02697 -3.12462 D7 3.07780 0.00141 0.06438 0.00000 0.06438 -3.14100 D8 -0.04817 0.00074 0.05711 0.00000 0.05711 0.00894 D9 -3.05494 -0.00192 -0.08128 0.00000 -0.08128 -3.13622 D10 0.07948 -0.00134 -0.07342 0.00000 -0.07342 0.00606 D11 0.08067 -0.00158 -0.06939 0.00000 -0.06939 0.01129 D12 -3.06809 -0.00100 -0.06153 0.00000 -0.06153 -3.12962 Item Value Threshold Converged? Maximum Force 0.004018 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.134568 0.001800 NO RMS Displacement 0.048712 0.001200 NO Predicted change in Energy=-2.876488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891911 3.545356 3.988026 2 1 0 -2.298507 4.221678 4.611351 3 6 0 -2.143888 2.401122 3.452951 4 1 0 -1.131291 2.295530 3.854511 5 6 0 -2.607333 1.535012 2.547578 6 1 0 -2.027196 0.700428 2.180723 7 1 0 -3.592316 1.593181 2.107205 8 6 0 -4.188646 3.785898 3.772889 9 1 0 -4.705275 4.641117 4.184360 10 1 0 -4.829298 3.148349 3.180586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094566 0.000000 3 C 1.468031 2.163382 0.000000 4 H 2.163255 2.375972 1.094419 0.000000 5 C 2.489449 3.401868 1.335899 2.113093 0.000000 6 H 3.479610 4.287279 2.127096 2.479629 1.080589 7 H 2.799828 3.854048 2.135824 3.098873 1.080510 8 C 1.336288 2.113185 2.490181 3.402245 3.011382 9 H 2.127799 2.480078 3.480409 4.287650 4.090025 10 H 2.136127 3.099036 2.800706 3.854442 2.817921 6 7 8 9 10 6 H 0.000000 7 H 1.803334 0.000000 8 C 4.089863 2.817467 0.000000 9 H 5.168724 3.852683 1.080563 0.000000 10 H 3.852768 2.258499 1.080613 1.803136 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733119 0.579007 0.029884 2 1 0 1.181899 1.573584 0.116420 3 6 0 -0.733711 0.578912 -0.029491 4 1 0 -1.182449 1.573143 -0.118317 5 6 0 -1.505313 -0.510364 0.022815 6 1 0 -2.583931 -0.470480 -0.028801 7 1 0 -1.122182 -1.515894 0.120906 8 6 0 1.505735 -0.510045 -0.022047 9 1 0 2.584510 -0.469735 0.025232 10 1 0 1.123173 -1.515678 -0.122408 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6800043 5.8615952 4.5747006 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 70.6953618204 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000013 0.000112 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000091 -0.000530 Ang= -0.06 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) = 0.468820068036E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-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 -0.001396091 0.000383747 -0.000205569 2 1 0.000032669 0.000156729 -0.000347770 3 6 -0.000460301 -0.000610659 -0.000630916 4 1 -0.000104741 -0.000175586 0.000181909 5 6 0.000603015 0.000236421 0.000535982 6 1 0.000024261 0.000204686 -0.000130925 7 1 -0.000070968 0.000050283 0.000114723 8 6 0.001061112 -0.000248179 0.000738506 9 1 0.000115757 -0.000092706 -0.000005700 10 1 0.000195287 0.000095264 -0.000250239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396091 RMS 0.000447021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001453446 RMS 0.000322709 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 10 9 12 11 13 15 14 16 ITU= 0 -1 1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00237 0.01888 0.02022 0.02401 Eigenvalues --- 0.03857 0.04693 0.13536 0.15672 0.15980 Eigenvalues --- 0.16003 0.16030 0.16067 0.18723 0.21955 Eigenvalues --- 0.27121 0.34844 0.36403 0.36752 0.37225 Eigenvalues --- 0.37229 0.37232 0.38373 0.75160 RFO step: Lambda=-5.28447635D-05 EMin= 1.24541704D-03 Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.04441272 RMS(Int)= 0.00087452 Iteration 2 RMS(Cart)= 0.00137364 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06843 -0.00008 0.00000 0.00030 0.00030 2.06873 R2 2.77418 0.00020 0.00000 0.00151 0.00151 2.77568 R3 2.52522 -0.00145 0.00000 -0.00174 -0.00174 2.52348 R4 2.06815 -0.00001 0.00000 0.00087 0.00087 2.06902 R5 2.52448 -0.00086 0.00000 -0.00117 -0.00117 2.52331 R6 2.04202 -0.00010 0.00000 -0.00100 -0.00100 2.04102 R7 2.04187 0.00002 0.00000 0.00071 0.00071 2.04258 R8 2.04197 -0.00013 0.00000 -0.00072 -0.00072 2.04125 R9 2.04206 -0.00003 0.00000 0.00039 0.00039 2.04245 A1 1.99646 -0.00006 0.00000 0.00136 0.00135 1.99782 A2 2.10197 -0.00009 0.00000 -0.00051 -0.00051 2.10146 A3 2.18472 0.00015 0.00000 -0.00082 -0.00082 2.18391 A4 1.99645 -0.00010 0.00000 0.00116 0.00114 1.99759 A5 2.18412 0.00025 0.00000 -0.00027 -0.00028 2.18384 A6 2.10261 -0.00015 0.00000 -0.00093 -0.00094 2.10166 A7 2.14667 0.00008 0.00000 0.00032 0.00032 2.14699 A8 2.16224 -0.00016 0.00000 -0.00058 -0.00058 2.16165 A9 1.97428 0.00008 0.00000 0.00027 0.00026 1.97454 A10 2.14733 0.00000 0.00000 -0.00006 -0.00006 2.14727 A11 2.16199 -0.00014 0.00000 -0.00093 -0.00093 2.16106 A12 1.97384 0.00014 0.00000 0.00097 0.00097 1.97481 D1 0.13947 0.00016 0.00000 0.08189 0.08188 0.22136 D2 -2.99653 0.00018 0.00000 0.09133 0.09133 -2.90520 D3 -2.99451 0.00009 0.00000 0.07757 0.07756 -2.91695 D4 0.15267 0.00011 0.00000 0.08701 0.08701 0.23968 D5 0.00863 -0.00005 0.00000 -0.00953 -0.00953 -0.00090 D6 -3.12462 -0.00029 0.00000 -0.00706 -0.00705 -3.13167 D7 -3.14100 0.00002 0.00000 -0.00496 -0.00496 3.13722 D8 0.00894 -0.00022 0.00000 -0.00249 -0.00249 0.00645 D9 -3.13622 -0.00020 0.00000 -0.00195 -0.00195 -3.13817 D10 0.00606 -0.00008 0.00000 -0.00357 -0.00357 0.00250 D11 0.01129 -0.00018 0.00000 0.00802 0.00801 0.01930 D12 -3.12962 -0.00006 0.00000 0.00640 0.00640 -3.12322 Item Value Threshold Converged? Maximum Force 0.001453 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.105633 0.001800 NO RMS Displacement 0.044442 0.001200 NO Predicted change in Energy=-2.718036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890646 3.551850 3.977095 2 1 0 -2.284180 4.256207 4.555453 3 6 0 -2.151456 2.390537 3.464837 4 1 0 -1.155370 2.259363 3.900001 5 6 0 -2.599867 1.543558 2.535040 6 1 0 -2.027527 0.697159 2.184950 7 1 0 -3.565530 1.630082 2.057208 8 6 0 -4.192915 3.778443 3.787470 9 1 0 -4.703819 4.643704 4.183823 10 1 0 -4.844350 3.116769 3.234304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094723 0.000000 3 C 1.468829 2.165129 0.000000 4 H 2.165098 2.385627 1.094880 0.000000 5 C 2.489441 3.397086 1.335279 2.112361 0.000000 6 H 3.479371 4.283921 2.126264 2.478415 1.080059 7 H 2.799040 3.844427 2.135256 3.098508 1.080886 8 C 1.335367 2.112185 2.489564 3.398080 3.016802 9 H 2.126612 2.478490 3.479692 4.284522 4.093410 10 H 2.134945 3.098100 2.798613 3.845370 2.828721 6 7 8 9 10 6 H 0.000000 7 H 1.803363 0.000000 8 C 4.092834 2.828935 0.000000 9 H 5.170421 3.860066 1.080183 0.000000 10 H 3.858775 2.287175 1.080820 1.803570 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732887 0.576472 0.045739 2 1 0 1.177966 1.566371 0.188645 3 6 0 -0.732972 0.576282 -0.047621 4 1 0 -1.178687 1.567258 -0.182033 5 6 0 -1.507945 -0.507909 0.035551 6 1 0 -2.584588 -0.468933 -0.040932 7 1 0 -1.128772 -1.509106 0.184366 8 6 0 1.508054 -0.507944 -0.034027 9 1 0 2.585270 -0.468058 0.035321 10 1 0 1.128672 -1.508935 -0.183219 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7512057 5.8407404 4.5761129 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 70.6889520401 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000077 0.000058 Ang= -0.01 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) = 0.468268241699E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 -0.000048285 0.000184761 -0.000491191 2 1 0.000126183 -0.000204831 -0.000163151 3 6 0.000117296 0.000374344 -0.000368536 4 1 -0.000458231 -0.000121196 0.000443929 5 6 -0.000180192 -0.000000944 0.000352021 6 1 0.000185687 0.000027393 -0.000295193 7 1 0.000060217 0.000031522 0.000142537 8 6 0.000128270 -0.000497925 0.000545341 9 1 -0.000034726 0.000131351 -0.000091972 10 1 0.000103781 0.000075526 -0.000073786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545341 RMS 0.000257423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480312 RMS 0.000189985 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 10 9 12 11 13 15 14 16 17 DE= -5.52D-05 DEPred=-2.72D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.9332D-01 5.1037D-01 Trust test= 2.03D+00 RLast= 1.70D-01 DXMaxT set to 2.93D-01 ITU= 1 0 -1 1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Eigenvalues --- -0.56436 0.00000 0.01144 0.01830 0.02367 Eigenvalues --- 0.03419 0.03922 0.04871 0.13399 0.15624 Eigenvalues --- 0.15988 0.16005 0.16062 0.16212 0.21463 Eigenvalues --- 0.22040 0.33590 0.36366 0.36616 0.37223 Eigenvalues --- 0.37229 0.37231 0.37994 0.60703 Eigenvalue 2 is 3.41D-06 Eigenvector: D2 D4 D1 D3 D5 1 -0.55369 -0.50748 -0.48091 -0.43469 0.07253 D6 D11 D10 D12 D9 1 0.05440 -0.04920 0.04238 -0.03434 0.02752 Use linear search instead of GDIIS. RFO step: Lambda=-5.64360442D-01 EMin=-5.64360252D-01 I= 1 Eig= -5.64D-01 Dot1= -1.95D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.95D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.51D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.293) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13961725 RMS(Int)= 0.02600103 Iteration 2 RMS(Cart)= 0.03099134 RMS(Int)= 0.00204134 Iteration 3 RMS(Cart)= 0.00013530 RMS(Int)= 0.00203948 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00203948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06873 -0.00015 0.00000 -0.03292 -0.03292 2.03581 R2 2.77568 -0.00048 0.00000 -0.25913 -0.25913 2.51656 R3 2.52348 -0.00030 0.00000 0.33325 0.33325 2.85673 R4 2.06902 -0.00023 0.00000 -0.07596 -0.07596 1.99306 R5 2.52331 -0.00020 0.00000 0.21246 0.21246 2.73577 R6 2.04102 0.00017 0.00000 0.08040 0.08040 2.12141 R7 2.04258 -0.00011 0.00000 -0.04548 -0.04548 1.99709 R8 2.04125 0.00009 0.00000 0.06141 0.06141 2.10266 R9 2.04245 -0.00007 0.00000 -0.01757 -0.01757 2.02488 A1 1.99782 -0.00026 0.00000 -0.06526 -0.06634 1.93147 A2 2.10146 0.00024 0.00000 0.12828 0.12656 2.22802 A3 2.18391 0.00001 0.00000 -0.06329 -0.06458 2.11933 A4 1.99759 -0.00024 0.00000 -0.04895 -0.05008 1.94751 A5 2.18384 0.00004 0.00000 -0.08982 -0.09112 2.09272 A6 2.10166 0.00021 0.00000 0.14001 0.13834 2.24001 A7 2.14699 0.00011 0.00000 0.00797 0.00786 2.15485 A8 2.16165 -0.00015 0.00000 -0.00105 -0.00116 2.16050 A9 1.97454 0.00004 0.00000 -0.00690 -0.00700 1.96754 A10 2.14727 0.00007 0.00000 0.02006 0.02004 2.16731 A11 2.16106 -0.00008 0.00000 0.01272 0.01270 2.17376 A12 1.97481 0.00001 0.00000 -0.03288 -0.03290 1.94190 D1 0.22136 0.00022 0.00000 0.02408 0.02407 0.24542 D2 -2.90520 0.00004 0.00000 -0.07279 -0.06668 -2.97188 D3 -2.91695 0.00034 0.00000 0.11991 0.11380 -2.80315 D4 0.23968 0.00017 0.00000 0.02303 0.02305 0.26273 D5 -0.00090 0.00018 0.00000 0.11144 0.11396 0.11306 D6 -3.13167 -0.00004 0.00000 0.12484 0.12736 -3.00431 D7 3.13722 0.00005 0.00000 0.00995 0.00743 -3.13853 D8 0.00645 -0.00017 0.00000 0.02336 0.02084 0.02729 D9 -3.13817 -0.00017 0.00000 0.04348 0.04601 -3.09216 D10 0.00250 0.00004 0.00000 0.07266 0.07519 0.07769 D11 0.01930 -0.00035 0.00000 -0.05712 -0.05966 -0.04036 D12 -3.12322 -0.00014 0.00000 -0.02794 -0.03048 3.12948 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.353359 0.001800 NO RMS Displacement 0.160822 0.001200 NO Predicted change in Energy=-1.016628D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738172 3.544770 3.963102 2 1 0 -2.097191 4.176878 4.554850 3 6 0 -2.071237 2.479375 3.523140 4 1 0 -1.154814 2.358378 4.030965 5 6 0 -2.674357 1.606370 2.538273 6 1 0 -2.186162 0.668697 2.160554 7 1 0 -3.607783 1.794049 2.079629 8 6 0 -4.223723 3.697137 3.728157 9 1 0 -4.824933 4.567822 4.072405 10 1 0 -4.837290 2.974195 3.229107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077303 0.000000 3 C 1.331704 1.986609 0.000000 4 H 1.979685 2.114112 1.054684 0.000000 5 C 2.406575 3.317712 1.447706 2.258906 0.000000 6 H 3.438850 4.248282 2.269009 2.723442 1.122603 7 H 2.714538 3.753196 2.216838 3.184845 1.056817 8 C 1.511714 2.331462 2.481567 3.361871 2.861409 9 H 2.326619 2.797529 3.499449 4.284056 3.968467 10 H 2.295779 3.272947 2.825305 3.818748 2.650750 6 7 8 9 10 6 H 0.000000 7 H 1.814930 0.000000 8 C 3.972466 2.592060 0.000000 9 H 5.081482 3.625800 1.112677 0.000000 10 H 3.672276 2.055659 1.071522 1.803039 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624842 0.692188 0.071961 2 1 0 0.970959 1.708816 0.157126 3 6 0 -0.701349 0.655338 -0.043335 4 1 0 -1.098150 1.607133 -0.264681 5 6 0 -1.398245 -0.610793 0.040939 6 1 0 -2.507703 -0.716875 -0.093549 7 1 0 -0.923677 -1.529453 0.259367 8 6 0 1.461431 -0.561441 -0.045570 9 1 0 2.570128 -0.583872 0.045748 10 1 0 1.068374 -1.537502 -0.247980 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4864526 6.5451838 4.7169827 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 70.5051305136 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.002002 0.000239 -0.014390 Ang= 1.67 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) = 0.114127067572 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 1.0088 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 -0.194248090 0.095340168 0.013605784 2 1 -0.014421006 0.022049205 0.005799361 3 6 -0.014425805 -0.147269295 -0.110887654 4 1 0.023733899 -0.019996149 -0.004031169 5 6 0.067661479 0.026460350 0.055716375 6 1 -0.006363718 0.021547915 0.011509541 7 1 -0.005349763 0.004104785 -0.000662911 8 6 0.114589279 0.013259750 0.032588610 9 1 0.019640683 -0.014193590 -0.003254908 10 1 0.009183044 -0.001303139 -0.000383030 ------------------------------------------------------------------- Cartesian Forces: Max 0.194248090 RMS 0.059728558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145655933 RMS 0.041216163 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 12 11 13 15 14 16 18 17 ITU= 0 1 0 -1 1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99873. Iteration 1 RMS(Cart)= 0.15286825 RMS(Int)= 0.02781890 Iteration 2 RMS(Cart)= 0.03210002 RMS(Int)= 0.00022474 Iteration 3 RMS(Cart)= 0.00031460 RMS(Int)= 0.00000258 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03581 0.00754 0.03288 0.00000 0.03288 2.06868 R2 2.51656 0.14078 0.25880 0.00000 0.25880 2.77536 R3 2.85673 -0.14566 -0.33282 0.00000 -0.33282 2.52390 R4 1.99306 0.02098 0.07586 0.00000 0.07586 2.06893 R5 2.73577 -0.10002 -0.21219 0.00000 -0.21219 2.52358 R6 2.12141 -0.02464 -0.08029 0.00000 -0.08029 2.04112 R7 1.99709 0.00574 0.04543 0.00000 0.04543 2.04252 R8 2.10266 -0.02273 -0.06133 0.00000 -0.06133 2.04133 R9 2.02488 -0.00420 0.01755 0.00000 0.01755 2.04243 A1 1.93147 0.02070 0.06626 0.00000 0.06626 1.99773 A2 2.22802 -0.03123 -0.12640 0.00000 -0.12640 2.10162 A3 2.11933 0.01075 0.06450 0.00000 0.06450 2.18383 A4 1.94751 0.01417 0.05001 0.00000 0.05001 1.99753 A5 2.09272 0.01759 0.09100 0.00000 0.09100 2.18372 A6 2.24001 -0.03151 -0.13817 0.00000 -0.13817 2.10184 A7 2.15485 -0.00539 -0.00785 0.00000 -0.00785 2.14700 A8 2.16050 -0.00090 0.00116 0.00000 0.00116 2.16165 A9 1.96754 0.00628 0.00699 0.00000 0.00699 1.97453 A10 2.16731 -0.00713 -0.02001 0.00000 -0.02001 2.14730 A11 2.17376 -0.00468 -0.01268 0.00000 -0.01268 2.16108 A12 1.94190 0.01183 0.03286 0.00000 0.03286 1.97477 D1 0.24542 -0.00020 -0.02404 0.00000 -0.02404 0.22139 D2 -2.97188 0.00145 0.06660 0.00000 0.06659 -2.90529 D3 -2.80315 -0.00075 -0.11365 0.00000 -0.11365 -2.91680 D4 0.26273 0.00090 -0.02302 0.00000 -0.02302 0.23971 D5 0.11306 -0.00238 -0.11382 0.00000 -0.11382 -0.00076 D6 -3.00431 -0.00319 -0.12720 0.00000 -0.12721 -3.13152 D7 -3.13853 0.00179 -0.00742 0.00000 -0.00742 3.13724 D8 0.02729 0.00099 -0.02081 0.00000 -0.02081 0.00648 D9 -3.09216 -0.00247 -0.04595 0.00000 -0.04596 -3.13811 D10 0.07769 -0.00220 -0.07509 0.00000 -0.07510 0.00259 D11 -0.04036 0.00223 0.05958 0.00000 0.05959 0.01923 D12 3.12948 0.00250 0.03044 0.00000 0.03045 -3.12326 Item Value Threshold Converged? Maximum Force 0.145656 0.000450 NO RMS Force 0.041216 0.000300 NO Maximum Displacement 0.356359 0.001800 NO RMS Displacement 0.160626 0.001200 NO Predicted change in Energy=-4.226655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891402 3.552202 3.976848 2 1 0 -2.285767 4.257336 4.555087 3 6 0 -2.150925 2.391671 3.465176 4 1 0 -1.154857 2.261765 3.900635 5 6 0 -2.598432 1.543840 2.535514 6 1 0 -2.025185 0.697852 2.185748 7 1 0 -3.564088 1.629254 2.057538 8 6 0 -4.194131 3.777195 3.786896 9 1 0 -4.706176 4.642029 4.182820 10 1 0 -4.844695 3.114526 3.233920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094700 0.000000 3 C 1.468655 2.164901 0.000000 4 H 2.164862 2.385282 1.094829 0.000000 5 C 2.489335 3.396983 1.335422 2.112552 0.000000 6 H 3.479322 4.283877 2.126445 2.478735 1.080113 7 H 2.798926 3.844304 2.135358 3.098624 1.080855 8 C 1.335592 2.112464 2.489552 3.398036 3.016634 9 H 2.126864 2.478901 3.479717 4.284525 4.093284 10 H 2.135148 3.098324 2.798642 3.845337 2.828519 6 7 8 9 10 6 H 0.000000 7 H 1.803377 0.000000 8 C 4.092719 2.828654 0.000000 9 H 5.170352 3.859793 1.080224 0.000000 10 H 3.858577 2.286889 1.080808 1.803570 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732760 0.576612 0.045773 2 1 0 1.177726 1.566548 0.188605 3 6 0 -0.732922 0.576387 -0.047613 4 1 0 -1.178568 1.567322 -0.182142 5 6 0 -1.507830 -0.508027 0.035556 6 1 0 -2.584528 -0.469214 -0.040992 7 1 0 -1.128536 -1.509133 0.184450 8 6 0 1.508001 -0.508025 -0.034041 9 1 0 2.585260 -0.468226 0.035337 10 1 0 1.128590 -1.508981 -0.183308 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7449545 5.8414820 4.5762755 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 70.6884529496 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000013 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.002000 -0.000238 0.014377 Ang= -1.66 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) = 0.468267041613E-01 A.U. after 6 cycles NFock= 5 Conv=0.66D-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 -0.000382507 0.000296989 -0.000499596 2 1 0.000101935 -0.000181131 -0.000161507 3 6 0.000069021 0.000186141 -0.000530162 4 1 -0.000433769 -0.000144776 0.000433049 5 6 -0.000079863 0.000074110 0.000462466 6 1 0.000173432 0.000056669 -0.000278647 7 1 0.000053617 0.000036104 0.000142632 8 6 0.000387713 -0.000507306 0.000603491 9 1 -0.000007459 0.000108336 -0.000097737 10 1 0.000117879 0.000074864 -0.000073988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603491 RMS 0.000285769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601882 RMS 0.000204871 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 Update second derivatives using D2CorX and points 6 8 7 10 9 12 11 13 15 14 16 18 19 ITU= 0 0 1 0 -1 1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01016 0.01844 0.02347 0.03520 Eigenvalues --- 0.04300 0.07338 0.13689 0.15626 0.15988 Eigenvalues --- 0.16010 0.16061 0.16296 0.19947 0.21997 Eigenvalues --- 0.33342 0.36360 0.36542 0.37117 0.37228 Eigenvalues --- 0.37231 0.38260 0.51816 0.62598 RFO step: Lambda=-3.59062688D-04 EMin= 2.30044534D-06 Quartic linear search produced a step of -0.02760. Iteration 1 RMS(Cart)= 0.09680754 RMS(Int)= 0.09697292 Iteration 2 RMS(Cart)= 0.10837702 RMS(Int)= 0.02770311 Iteration 3 RMS(Cart)= 0.04394234 RMS(Int)= 0.00077472 Iteration 4 RMS(Cart)= 0.00104444 RMS(Int)= 0.00009652 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00009652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06868 -0.00015 0.00000 0.00167 0.00167 2.07036 R2 2.77536 -0.00035 0.00001 -0.00503 -0.00502 2.77034 R3 2.52390 -0.00060 -0.00001 0.00201 0.00200 2.52590 R4 2.06893 -0.00021 0.00000 0.00369 0.00369 2.07262 R5 2.52358 -0.00038 -0.00001 0.00041 0.00040 2.52398 R6 2.04112 0.00014 0.00000 -0.00332 -0.00332 2.03780 R7 2.04252 -0.00011 0.00000 0.00322 0.00322 2.04574 R8 2.04133 0.00005 0.00000 -0.00216 -0.00216 2.03916 R9 2.04243 -0.00008 0.00000 0.00203 0.00203 2.04446 A1 1.99773 -0.00023 0.00000 0.00398 0.00382 2.00155 A2 2.10162 0.00020 0.00000 0.00356 0.00339 2.10501 A3 2.18383 0.00003 0.00000 -0.00744 -0.00761 2.17622 A4 1.99753 -0.00023 0.00000 0.00389 0.00362 2.00115 A5 2.18372 0.00006 0.00000 -0.00414 -0.00441 2.17931 A6 2.10184 0.00017 0.00000 -0.00031 -0.00058 2.10126 A7 2.14700 0.00011 0.00000 0.00405 0.00405 2.15105 A8 2.16165 -0.00015 0.00000 -0.00570 -0.00570 2.15595 A9 1.97453 0.00005 0.00000 0.00165 0.00165 1.97618 A10 2.14730 0.00006 0.00000 0.00162 0.00161 2.14891 A11 2.16108 -0.00009 0.00000 -0.00605 -0.00606 2.15502 A12 1.97477 0.00003 0.00000 0.00449 0.00449 1.97925 D1 0.22139 0.00022 0.00000 0.47133 0.47131 0.69270 D2 -2.90529 0.00005 0.00000 0.51470 0.51472 -2.39057 D3 -2.91680 0.00033 0.00000 0.43755 0.43753 -2.47927 D4 0.23971 0.00017 0.00000 0.48092 0.48094 0.72065 D5 -0.00076 0.00018 0.00000 -0.05321 -0.05321 -0.05397 D6 -3.13152 -0.00004 0.00000 -0.05971 -0.05972 3.09195 D7 3.13724 0.00005 0.00000 -0.01755 -0.01755 3.11969 D8 0.00648 -0.00017 0.00000 -0.02405 -0.02405 -0.01757 D9 -3.13811 -0.00017 0.00000 -0.05324 -0.05322 3.09185 D10 0.00259 0.00004 0.00000 -0.05096 -0.05094 -0.04835 D11 0.01923 -0.00035 0.00000 -0.00749 -0.00751 0.01171 D12 -3.12326 -0.00014 0.00000 -0.00521 -0.00523 -3.12849 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.655569 0.001800 NO RMS Displacement 0.243750 0.001200 NO Predicted change in Energy=-3.451161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894589 3.573544 3.909740 2 1 0 -2.226981 4.389352 4.208175 3 6 0 -2.212542 2.335021 3.522408 4 1 0 -1.344665 2.077683 4.141678 5 6 0 -2.538338 1.581306 2.468991 6 1 0 -1.990461 0.697948 2.182009 7 1 0 -3.375982 1.794690 1.817261 8 6 0 -4.218868 3.753006 3.883139 9 1 0 -4.695987 4.669997 4.192812 10 1 0 -4.917247 2.995124 3.553968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095586 0.000000 3 C 1.465999 2.165817 0.000000 4 H 2.166486 2.475221 1.096781 0.000000 5 C 2.484287 3.317654 1.335633 2.114031 0.000000 6 H 3.474414 4.217553 2.127439 2.482140 1.078355 7 H 2.788284 3.710653 2.133794 3.099879 1.082558 8 C 1.336649 2.116176 2.483174 3.336854 3.088734 9 H 2.127763 2.484953 3.474055 4.237224 4.143311 10 H 2.133609 3.099902 2.784271 3.735030 2.972418 6 7 8 9 10 6 H 0.000000 7 H 1.804315 0.000000 8 C 4.146447 2.968723 0.000000 9 H 5.209643 3.956394 1.079079 0.000000 10 H 3.965522 2.613942 1.081883 1.806178 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719424 0.549207 0.132657 2 1 0 1.093694 1.475036 0.583291 3 6 0 -0.719520 0.542947 -0.147616 4 1 0 -1.114291 1.489925 -0.535322 5 6 0 -1.540301 -0.482273 0.095609 6 1 0 -2.603554 -0.442863 -0.079861 7 1 0 -1.207512 -1.434346 0.488979 8 6 0 1.542712 -0.479499 -0.092267 9 1 0 2.602787 -0.440533 0.105560 10 1 0 1.214987 -1.429512 -0.492944 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5342423 5.5938201 4.5867705 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 70.5747508518 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000283 0.002799 -0.000665 Ang= -0.33 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) = 0.467024132472E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 -0.005194713 0.003540356 -0.001847679 2 1 0.000223708 -0.001624348 0.001721875 3 6 0.004199424 -0.002319927 -0.003520908 4 1 -0.001500971 0.000425486 0.000631455 5 6 -0.002040338 0.002080709 0.001884458 6 1 0.000142703 -0.000856595 0.000140337 7 1 0.000810886 0.000196559 0.000346496 8 6 0.003251460 -0.001848929 -0.000191239 9 1 -0.000219707 0.000456702 -0.000447553 10 1 0.000327547 -0.000050012 0.001282757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005194713 RMS 0.001972361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003534669 RMS 0.001101613 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.24D-04 DEPred=-3.45D-04 R= 3.60D-01 Trust test= 3.60D-01 RLast= 9.61D-01 DXMaxT set to 2.93D-01 ITU= 0 0 0 1 0 -1 1 0 -1 0 -1 0 -1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00101 0.01843 0.02349 0.03443 Eigenvalues --- 0.04272 0.07807 0.13332 0.15465 0.15983 Eigenvalues --- 0.16008 0.16058 0.16265 0.20797 0.22142 Eigenvalues --- 0.33347 0.36327 0.36538 0.37117 0.37228 Eigenvalues --- 0.37231 0.38118 0.53774 0.61212 RFO step: Lambda=-3.96507279D-04 EMin= 5.73820922D-04 Quartic linear search produced a step of -0.27403. Iteration 1 RMS(Cart)= 0.07371677 RMS(Int)= 0.01577390 Iteration 2 RMS(Cart)= 0.01253651 RMS(Int)= 0.00173260 Iteration 3 RMS(Cart)= 0.00034098 RMS(Int)= 0.00171052 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00171052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07036 -0.00060 -0.00046 0.00195 0.00149 2.07185 R2 2.77034 0.00129 0.00138 0.00102 0.00240 2.77273 R3 2.52590 -0.00353 -0.00055 -0.01500 -0.01555 2.51035 R4 2.07262 -0.00093 -0.00101 0.00114 0.00013 2.07275 R5 2.52398 -0.00241 -0.00011 -0.00883 -0.00894 2.51504 R6 2.03780 0.00074 0.00091 0.00384 0.00475 2.04255 R7 2.04574 -0.00080 -0.00088 0.00056 -0.00032 2.04542 R8 2.03916 0.00036 0.00059 0.00238 0.00297 2.04214 R9 2.04446 -0.00057 -0.00056 0.00079 0.00024 2.04470 A1 2.00155 -0.00047 -0.00105 -0.01672 -0.01988 1.98167 A2 2.10501 0.00137 -0.00093 0.01213 0.00900 2.11402 A3 2.17622 -0.00087 0.00208 0.00760 0.00754 2.18376 A4 2.00115 -0.00023 -0.00099 -0.01241 -0.01762 1.98353 A5 2.17931 -0.00143 0.00121 0.01153 0.00849 2.18780 A6 2.10126 0.00172 0.00016 0.00906 0.00488 2.10614 A7 2.15105 0.00001 -0.00111 0.01223 0.00926 2.16031 A8 2.15595 -0.00018 0.00156 -0.01002 -0.01032 2.14564 A9 1.97618 0.00017 -0.00045 -0.00234 -0.00466 1.97152 A10 2.14891 0.00019 -0.00044 0.00817 0.00558 2.15449 A11 2.15502 -0.00015 0.00166 -0.00404 -0.00453 2.15049 A12 1.97925 -0.00004 -0.00123 -0.00369 -0.00708 1.97217 D1 0.69270 0.00008 -0.12915 0.10322 -0.02602 0.66668 D2 -2.39057 -0.00121 -0.14105 -0.05905 -0.19898 -2.58955 D3 -2.47927 0.00125 -0.11990 0.21771 0.09669 -2.38257 D4 0.72065 -0.00004 -0.13179 0.05545 -0.07626 0.64439 D5 -0.05397 0.00108 0.01458 0.09250 0.10738 0.05341 D6 3.09195 0.00162 0.01636 -0.03994 -0.02307 3.06889 D7 3.11969 -0.00012 0.00481 -0.02790 -0.02360 3.09609 D8 -0.01757 0.00042 0.00659 -0.16034 -0.15405 -0.17162 D9 3.09185 0.00105 0.01458 -0.14023 -0.12519 2.96666 D10 -0.04835 0.00098 0.01396 -0.01796 -0.00373 -0.05207 D11 0.01171 -0.00024 0.00206 -0.31055 -0.30877 -0.29706 D12 -3.12849 -0.00031 0.00143 -0.18828 -0.18730 2.96740 Item Value Threshold Converged? Maximum Force 0.003535 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.201146 0.001800 NO RMS Displacement 0.079928 0.001200 NO Predicted change in Energy=-2.932475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887675 3.592394 3.880600 2 1 0 -2.221241 4.369336 4.273364 3 6 0 -2.187527 2.365673 3.483331 4 1 0 -1.362841 2.093190 4.153201 5 6 0 -2.558198 1.552431 2.497153 6 1 0 -1.946104 0.744096 2.122701 7 1 0 -3.458419 1.704653 1.915780 8 6 0 -4.206414 3.752442 3.884863 9 1 0 -4.695694 4.655207 4.221661 10 1 0 -4.891548 3.038249 3.447526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096374 0.000000 3 C 1.467267 2.154055 0.000000 4 H 2.155699 2.435596 1.096850 0.000000 5 C 2.486750 3.347151 1.330904 2.112769 0.000000 6 H 3.477005 4.224147 2.130519 2.506627 1.080870 7 H 2.783853 3.766876 2.123519 3.090059 1.082388 8 C 1.328422 2.114805 2.481987 3.303185 3.079351 9 H 2.124812 2.491448 3.475341 4.204346 4.143674 10 H 2.123708 3.095858 2.786641 3.720603 2.924959 6 7 8 9 10 6 H 0.000000 7 H 1.803492 0.000000 8 C 4.155040 2.937725 0.000000 9 H 5.221366 3.943819 1.080654 0.000000 10 H 3.961558 2.485676 1.082009 1.803385 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724342 0.543198 0.142477 2 1 0 1.117449 1.511832 0.473011 3 6 0 -0.720998 0.552616 -0.110059 4 1 0 -1.080073 1.478032 -0.576697 5 6 0 -1.539992 -0.481815 0.064604 6 1 0 -2.617563 -0.409011 0.021944 7 1 0 -1.194791 -1.460191 0.373119 8 6 0 1.535167 -0.481688 -0.096018 9 1 0 2.603520 -0.445293 0.062439 10 1 0 1.180346 -1.469233 -0.359840 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6475309 5.6359074 4.5838207 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 70.6535756494 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001173 -0.000435 0.002260 Ang= 0.30 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) = 0.491538606303E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 0.005977467 -0.001227677 0.008635988 2 1 -0.000376415 0.000377206 -0.000839102 3 6 -0.002208763 -0.005880952 0.008350088 4 1 0.004212464 0.003708505 -0.004455536 5 6 0.001642934 0.003985765 -0.010276777 6 1 -0.002880140 -0.003553811 0.004761150 7 1 0.001036211 0.000617137 -0.001528916 8 6 -0.006614879 0.004479394 -0.010378609 9 1 0.000012724 -0.000615633 0.001488610 10 1 -0.000801603 -0.001889934 0.004243103 ------------------------------------------------------------------- Cartesian Forces: Max 0.010378609 RMS 0.004623409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007572685 RMS 0.002620037 Search for a local minimum. Step number 21 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 21 20 DE= 2.45D-03 DEPred=-2.93D-04 R=-8.36D+00 Trust test=-8.36D+00 RLast= 4.89D-01 DXMaxT set to 1.47D-01 ITU= -1 0 0 0 1 0 -1 1 0 -1 0 -1 0 -1 0 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91809. Iteration 1 RMS(Cart)= 0.06831978 RMS(Int)= 0.01286135 Iteration 2 RMS(Cart)= 0.01001483 RMS(Int)= 0.00023069 Iteration 3 RMS(Cart)= 0.00022628 RMS(Int)= 0.00013006 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07185 -0.00026 -0.00137 0.00000 -0.00137 2.07048 R2 2.77273 0.00265 -0.00220 0.00000 -0.00220 2.77053 R3 2.51035 0.00757 0.01427 0.00000 0.01427 2.52463 R4 2.07275 -0.00048 -0.00012 0.00000 -0.00012 2.07263 R5 2.51504 0.00463 0.00820 0.00000 0.00820 2.52325 R6 2.04255 -0.00062 -0.00436 0.00000 -0.00436 2.03818 R7 2.04542 0.00005 0.00030 0.00000 0.00030 2.04571 R8 2.04214 -0.00006 -0.00273 0.00000 -0.00273 2.03941 R9 2.04470 0.00004 -0.00022 0.00000 -0.00022 2.04448 A1 1.98167 0.00091 0.01825 0.00000 0.01842 2.00009 A2 2.11402 0.00001 -0.00826 0.00000 -0.00810 2.10592 A3 2.18376 -0.00078 -0.00693 0.00000 -0.00676 2.17700 A4 1.98353 0.00081 0.01617 0.00000 0.01650 2.00003 A5 2.18780 -0.00195 -0.00780 0.00000 -0.00747 2.18033 A6 2.10614 0.00142 -0.00448 0.00000 -0.00416 2.10198 A7 2.16031 -0.00058 -0.00850 0.00000 -0.00836 2.15195 A8 2.14564 0.00101 0.00947 0.00000 0.00961 2.15525 A9 1.97152 -0.00007 0.00428 0.00000 0.00442 1.97594 A10 2.15449 -0.00037 -0.00512 0.00000 -0.00496 2.14953 A11 2.15049 0.00113 0.00415 0.00000 0.00432 2.15481 A12 1.97217 -0.00024 0.00650 0.00000 0.00666 1.97883 D1 0.66668 -0.00034 0.02389 0.00000 0.02389 0.69057 D2 -2.58955 0.00260 0.18268 0.00000 0.18261 -2.40694 D3 -2.38257 -0.00221 -0.08877 0.00000 -0.08870 -2.47128 D4 0.64439 0.00073 0.07001 0.00000 0.07001 0.71440 D5 0.05341 -0.00241 -0.09859 0.00000 -0.09862 -0.04521 D6 3.06889 0.00298 0.02118 0.00000 0.02114 3.09003 D7 3.09609 -0.00036 0.02167 0.00000 0.02170 3.11779 D8 -0.17162 0.00503 0.14143 0.00000 0.14146 -0.03015 D9 2.96666 0.00404 0.11494 0.00000 0.11490 3.08156 D10 -0.05207 0.00007 0.00342 0.00000 0.00338 -0.04869 D11 -0.29706 0.00712 0.28348 0.00000 0.28352 -0.01354 D12 2.96740 0.00314 0.17196 0.00000 0.17200 3.13940 Item Value Threshold Converged? Maximum Force 0.007573 0.000450 NO RMS Force 0.002620 0.000300 NO Maximum Displacement 0.184613 0.001800 NO RMS Displacement 0.073372 0.001200 NO Predicted change in Energy=-2.292995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894065 3.575154 3.907422 2 1 0 -2.226365 4.388031 4.213784 3 6 0 -2.210607 2.337582 3.519146 4 1 0 -1.346121 2.078683 4.142505 5 6 0 -2.540201 1.578833 2.471029 6 1 0 -1.985850 0.701414 2.177561 7 1 0 -3.383229 1.786930 1.824576 8 6 0 -4.217891 3.753308 3.883484 9 1 0 -4.695986 4.669164 4.195454 10 1 0 -4.915346 2.998572 3.545220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095650 0.000000 3 C 1.466103 2.164974 0.000000 4 H 2.165830 2.472447 1.096787 0.000000 5 C 2.484702 3.320735 1.335246 2.114122 0.000000 6 H 3.475005 4.218435 2.127772 2.483371 1.078561 7 H 2.788418 3.716501 2.133033 3.099633 1.082544 8 C 1.335975 2.116164 2.483186 3.334446 3.088368 9 H 2.127614 2.485639 3.474302 4.234972 4.143814 10 H 2.132889 3.099709 2.784457 3.733941 2.968309 6 7 8 9 10 6 H 0.000000 7 H 1.804331 0.000000 8 C 4.148041 2.966886 0.000000 9 H 5.211504 3.956219 1.079208 0.000000 10 H 3.966027 2.603089 1.081894 1.806046 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719913 0.548660 0.133394 2 1 0 1.096048 1.478478 0.574315 3 6 0 -0.719605 0.543688 -0.144493 4 1 0 -1.111639 1.489087 -0.538789 5 6 0 -1.540459 -0.482282 0.093134 6 1 0 -2.605469 -0.438977 -0.071701 7 1 0 -1.206979 -1.436909 0.479632 8 6 0 1.542320 -0.479647 -0.092570 9 1 0 2.603139 -0.440892 0.101985 10 1 0 1.211879 -1.433305 -0.482235 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5475809 5.5961955 4.5855034 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 70.5793545156 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000045 0.000214 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001069 0.000390 -0.002046 Ang= -0.27 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) = 0.466827909880E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-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 -0.004297215 0.003171368 -0.000974861 2 1 0.000161042 -0.001491199 0.001499326 3 6 0.003620056 -0.002701932 -0.002587933 4 1 -0.001075763 0.000734559 0.000199602 5 6 -0.001636722 0.002285415 0.000972837 6 1 -0.000168355 -0.001036233 0.000496388 7 1 0.000854140 0.000233555 0.000207038 8 6 0.002480230 -0.001392232 -0.001066350 9 1 -0.000189019 0.000368979 -0.000287780 10 1 0.000251607 -0.000172280 0.001541733 ------------------------------------------------------------------- Cartesian Forces: Max 0.004297215 RMS 0.001691019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002682483 RMS 0.000975452 Search for a local minimum. Step number 22 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 21 20 22 ITU= 0 -1 0 0 0 1 0 -1 1 0 -1 0 -1 0 -1 0 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.01797 0.02256 0.02355 0.03491 Eigenvalues --- 0.04316 0.06766 0.12948 0.15427 0.15984 Eigenvalues --- 0.16005 0.16059 0.16097 0.18859 0.21912 Eigenvalues --- 0.33417 0.36292 0.36543 0.37067 0.37228 Eigenvalues --- 0.37231 0.38108 0.49168 0.61521 RFO step: Lambda=-2.75262058D-04 EMin= 5.58248504D-04 Quartic linear search produced a step of -0.00018. Iteration 1 RMS(Cart)= 0.07513433 RMS(Int)= 0.00229168 Iteration 2 RMS(Cart)= 0.00361305 RMS(Int)= 0.00003010 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00002993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07048 -0.00059 0.00000 -0.00154 -0.00154 2.06894 R2 2.77053 0.00134 0.00000 0.00291 0.00291 2.77344 R3 2.52463 -0.00268 0.00000 -0.00448 -0.00448 2.52015 R4 2.07263 -0.00091 0.00000 -0.00306 -0.00306 2.06957 R5 2.52325 -0.00192 0.00000 -0.00512 -0.00512 2.51813 R6 2.03818 0.00062 0.00000 0.00250 0.00250 2.04069 R7 2.04571 -0.00074 0.00000 -0.00224 -0.00224 2.04348 R8 2.03941 0.00031 0.00000 0.00176 0.00176 2.04116 R9 2.04448 -0.00052 0.00000 -0.00108 -0.00108 2.04341 A1 2.00009 -0.00036 0.00000 -0.00476 -0.00481 1.99528 A2 2.10592 0.00127 0.00000 0.00559 0.00555 2.11146 A3 2.17700 -0.00089 0.00000 -0.00052 -0.00057 2.17644 A4 2.00003 -0.00014 0.00000 -0.00293 -0.00299 1.99705 A5 2.18033 -0.00148 0.00000 -0.00458 -0.00464 2.17569 A6 2.10198 0.00166 0.00000 0.00826 0.00821 2.11019 A7 2.15195 -0.00008 0.00000 -0.00112 -0.00114 2.15081 A8 2.15525 -0.00007 0.00000 0.00171 0.00170 2.15695 A9 1.97594 0.00016 0.00000 -0.00051 -0.00052 1.97542 A10 2.14953 0.00012 0.00000 0.00062 0.00061 2.15014 A11 2.15481 -0.00007 0.00000 0.00190 0.00189 2.15669 A12 1.97883 -0.00005 0.00000 -0.00247 -0.00248 1.97635 D1 0.69057 0.00004 0.00000 -0.14735 -0.14736 0.54321 D2 -2.40694 -0.00089 0.00000 -0.16712 -0.16706 -2.57400 D3 -2.47128 0.00096 0.00000 -0.12915 -0.12920 -2.60048 D4 0.71440 0.00002 0.00000 -0.14891 -0.14891 0.56549 D5 -0.04521 0.00080 0.00000 0.02861 0.02863 -0.01658 D6 3.09003 0.00174 0.00000 0.03849 0.03851 3.12855 D7 3.11779 -0.00014 0.00000 0.00948 0.00946 3.12724 D8 -0.03015 0.00079 0.00000 0.01936 0.01934 -0.01082 D9 3.08156 0.00130 0.00000 0.04232 0.04235 3.12391 D10 -0.04869 0.00090 0.00000 0.03269 0.03272 -0.01597 D11 -0.01354 0.00036 0.00000 0.02176 0.02173 0.00820 D12 3.13940 -0.00003 0.00000 0.01213 0.01210 -3.13169 Item Value Threshold Converged? Maximum Force 0.002682 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.215295 0.001800 NO RMS Displacement 0.074688 0.001200 NO Predicted change in Energy=-1.506449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889022 3.572427 3.927065 2 1 0 -2.236578 4.355027 4.327713 3 6 0 -2.184524 2.357184 3.501819 4 1 0 -1.277958 2.135376 4.074822 5 6 0 -2.563689 1.575867 2.491160 6 1 0 -2.018491 0.694496 2.187689 7 1 0 -3.444741 1.758925 1.891510 8 6 0 -4.208099 3.752218 3.848211 9 1 0 -4.703075 4.652865 4.180676 10 1 0 -4.889483 3.013287 3.449516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094836 0.000000 3 C 1.467640 2.162450 0.000000 4 H 2.163903 2.430999 1.095168 0.000000 5 C 2.480709 3.347187 1.332537 2.115216 0.000000 6 H 3.473578 4.245793 2.125802 2.487126 1.079885 7 H 2.782283 3.759586 2.130529 3.098954 1.081361 8 C 1.333607 2.116648 2.482129 3.354290 3.046667 9 H 2.126606 2.488762 3.474780 4.252104 4.110882 10 H 2.131322 3.099904 2.783883 3.768932 2.897229 6 7 8 9 10 6 H 0.000000 7 H 1.804140 0.000000 8 C 4.111130 2.895620 0.000000 9 H 5.181474 3.898534 1.080138 0.000000 10 H 3.900204 2.467404 1.081324 1.804871 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724876 0.560675 0.108005 2 1 0 1.127863 1.519318 0.450455 3 6 0 -0.726091 0.559094 -0.112586 4 1 0 -1.136128 1.522052 -0.435037 5 6 0 -1.520496 -0.493535 0.078588 6 1 0 -2.588869 -0.464503 -0.075961 7 1 0 -1.163660 -1.460836 0.404684 8 6 0 1.522167 -0.492131 -0.077555 9 1 0 2.590251 -0.460135 0.080152 10 1 0 1.167803 -1.460517 -0.403003 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1407482 5.7304475 4.6046915 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 70.6777130095 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000230 -0.001722 0.000080 Ang= 0.20 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) = 0.465666751699E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000447582 0.001680969 -0.000208590 2 1 -0.000199421 -0.000379333 0.000557326 3 6 0.002251132 0.000400551 0.001031072 4 1 -0.000476516 -0.000003671 0.000182067 5 6 -0.001294457 -0.001452483 -0.001596226 6 1 0.000095001 -0.000206996 -0.000054224 7 1 0.000225540 0.000083576 -0.000185037 8 6 -0.000989250 -0.000115080 -0.000181445 9 1 -0.000021369 0.000102174 -0.000166486 10 1 -0.000038241 -0.000109708 0.000621544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251132 RMS 0.000775855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002593255 RMS 0.000599712 Search for a local minimum. Step number 23 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 21 20 22 23 DE= -1.16D-04 DEPred=-1.51D-04 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.4665D-01 9.2461D-01 Trust test= 7.71D-01 RLast= 3.08D-01 DXMaxT set to 2.47D-01 ITU= 1 0 -1 0 0 0 1 0 -1 1 0 -1 0 -1 0 -1 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00106 0.01808 0.02238 0.02368 0.03128 Eigenvalues --- 0.04303 0.04995 0.12939 0.15240 0.15796 Eigenvalues --- 0.15991 0.16019 0.16064 0.17622 0.21949 Eigenvalues --- 0.33347 0.36174 0.36662 0.37051 0.37230 Eigenvalues --- 0.37234 0.38071 0.51289 0.65997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-2.27682853D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86736 0.13264 Iteration 1 RMS(Cart)= 0.05890545 RMS(Int)= 0.00151565 Iteration 2 RMS(Cart)= 0.00231581 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06894 -0.00019 0.00020 -0.00085 -0.00065 2.06829 R2 2.77344 0.00154 -0.00039 0.00137 0.00099 2.77443 R3 2.52015 0.00100 0.00059 -0.00185 -0.00126 2.51889 R4 2.06957 -0.00030 0.00041 -0.00137 -0.00096 2.06861 R5 2.51813 0.00259 0.00068 0.00237 0.00305 2.52118 R6 2.04069 0.00023 -0.00033 0.00088 0.00055 2.04124 R7 2.04348 -0.00007 0.00030 -0.00043 -0.00013 2.04334 R8 2.04116 0.00004 -0.00023 0.00041 0.00018 2.04135 R9 2.04341 -0.00013 0.00014 -0.00023 -0.00008 2.04332 A1 1.99528 0.00009 0.00064 -0.00015 0.00048 1.99576 A2 2.11146 0.00005 -0.00074 0.00580 0.00506 2.11652 A3 2.17644 -0.00014 0.00007 -0.00562 -0.00555 2.17088 A4 1.99705 -0.00017 0.00040 -0.00013 0.00028 1.99732 A5 2.17569 -0.00001 0.00062 -0.00650 -0.00588 2.16981 A6 2.11019 0.00018 -0.00109 0.00675 0.00567 2.11586 A7 2.15081 -0.00004 0.00015 0.00044 0.00059 2.15140 A8 2.15695 0.00010 -0.00023 -0.00068 -0.00091 2.15604 A9 1.97542 -0.00006 0.00007 0.00024 0.00030 1.97573 A10 2.15014 -0.00001 -0.00008 0.00081 0.00073 2.15087 A11 2.15669 0.00008 -0.00025 -0.00098 -0.00123 2.15546 A12 1.97635 -0.00006 0.00033 0.00016 0.00049 1.97684 D1 0.54321 0.00012 0.01955 0.08689 0.10644 0.64965 D2 -2.57400 -0.00018 0.02216 0.08128 0.10344 -2.47056 D3 -2.60048 0.00055 0.01714 0.09863 0.11577 -2.48472 D4 0.56549 0.00026 0.01975 0.09302 0.11277 0.67826 D5 -0.01658 0.00039 -0.00380 0.00905 0.00526 -0.01132 D6 3.12855 0.00075 -0.00511 0.01214 0.00704 3.13558 D7 3.12724 -0.00007 -0.00125 -0.00342 -0.00468 3.12257 D8 -0.01082 0.00029 -0.00257 -0.00033 -0.00290 -0.01371 D9 3.12391 0.00018 -0.00562 0.00078 -0.00484 3.11907 D10 -0.01597 0.00040 -0.00434 0.00604 0.00170 -0.01427 D11 0.00820 -0.00013 -0.00288 -0.00507 -0.00795 0.00024 D12 -3.13169 0.00009 -0.00161 0.00019 -0.00141 -3.13310 Item Value Threshold Converged? Maximum Force 0.002593 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.157494 0.001800 NO RMS Displacement 0.059034 0.001200 NO Predicted change in Energy=-5.266449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889045 3.580685 3.905633 2 1 0 -2.225334 4.380456 4.248804 3 6 0 -2.197148 2.347136 3.511753 4 1 0 -1.330860 2.095974 4.132029 5 6 0 -2.550402 1.584550 2.475592 6 1 0 -2.016541 0.690405 2.188748 7 1 0 -3.393506 1.801507 1.834270 8 6 0 -4.211166 3.746382 3.869998 9 1 0 -4.702312 4.657026 4.180496 10 1 0 -4.899347 2.983551 3.532858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 C 1.468163 2.162967 0.000000 4 H 2.164154 2.456131 1.094660 0.000000 5 C 2.478760 3.326716 1.334150 2.119581 0.000000 6 H 3.473136 4.231300 2.127844 2.494419 1.080176 7 H 2.776779 3.720965 2.131416 3.101760 1.081290 8 C 1.332941 2.118744 2.478406 3.329966 3.062030 9 H 2.126499 2.493307 3.472557 4.234150 4.120379 10 H 2.129987 3.100688 2.776210 3.725707 2.931307 6 7 8 9 10 6 H 0.000000 7 H 1.804504 0.000000 8 C 4.120919 2.931774 0.000000 9 H 5.187919 3.920681 1.080234 0.000000 10 H 3.921188 2.559294 1.081280 1.805208 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722134 0.552191 0.131767 2 1 0 1.107351 1.495129 0.532251 3 6 0 -0.721754 0.552387 -0.134111 4 1 0 -1.110480 1.498881 -0.523111 5 6 0 -1.528224 -0.486307 0.091009 6 1 0 -2.592451 -0.460753 -0.092159 7 1 0 -1.185810 -1.434784 0.481305 8 6 0 1.528393 -0.485628 -0.090967 9 1 0 2.592067 -0.459762 0.095673 10 1 0 1.186023 -1.434568 -0.480147 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2929576 5.6725320 4.6154386 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 70.6522583261 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000103 0.000963 0.000351 Ang= -0.12 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) = 0.464893870800E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 0.000654572 0.001171212 0.000299918 2 1 -0.000153054 -0.000207114 0.000345030 3 6 0.001209193 -0.001163451 -0.001006146 4 1 -0.000359754 -0.000028118 -0.000078613 5 6 -0.000007563 0.000026988 0.000108960 6 1 -0.000101900 -0.000077922 0.000207931 7 1 0.000185312 0.000099550 -0.000004161 8 6 -0.001348390 0.000199763 -0.000110423 9 1 -0.000017810 0.000056021 -0.000212632 10 1 -0.000060605 -0.000076930 0.000450135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348390 RMS 0.000525603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603484 RMS 0.000414223 Search for a local minimum. Step number 24 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 21 20 22 23 24 DE= -7.73D-05 DEPred=-5.27D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 4.1482D-01 6.6058D-01 Trust test= 1.47D+00 RLast= 2.20D-01 DXMaxT set to 4.15D-01 ITU= 1 1 0 -1 0 0 0 1 0 -1 1 0 -1 0 -1 0 -1 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00061 0.01796 0.02114 0.02311 0.02572 Eigenvalues --- 0.04533 0.04717 0.12927 0.15216 0.15854 Eigenvalues --- 0.15995 0.16030 0.16076 0.18725 0.21962 Eigenvalues --- 0.33551 0.36492 0.36995 0.37126 0.37230 Eigenvalues --- 0.37231 0.44031 0.53162 0.62496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-1.34331041D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90769 -0.75206 -0.15563 Iteration 1 RMS(Cart)= 0.09310047 RMS(Int)= 0.00375783 Iteration 2 RMS(Cart)= 0.00503527 RMS(Int)= 0.00002617 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00002589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06829 -0.00014 -0.00083 -0.00063 -0.00146 2.06683 R2 2.77443 0.00160 0.00135 0.00282 0.00417 2.77859 R3 2.51889 0.00143 -0.00184 0.00653 0.00469 2.52359 R4 2.06861 -0.00032 -0.00135 -0.00153 -0.00288 2.06573 R5 2.52118 -0.00029 0.00197 -0.00875 -0.00678 2.51440 R6 2.04124 -0.00004 0.00089 -0.00057 0.00032 2.04156 R7 2.04334 -0.00012 -0.00047 -0.00019 -0.00066 2.04268 R8 2.04135 -0.00001 0.00044 -0.00001 0.00043 2.04178 R9 2.04332 -0.00005 -0.00024 0.00033 0.00009 2.04341 A1 1.99576 0.00000 -0.00031 -0.00207 -0.00242 1.99334 A2 2.11652 -0.00011 0.00545 0.00313 0.00855 2.12506 A3 2.17088 0.00011 -0.00513 -0.00103 -0.00619 2.16469 A4 1.99732 -0.00009 -0.00021 -0.00126 -0.00152 1.99580 A5 2.16981 0.00020 -0.00606 -0.00019 -0.00629 2.16352 A6 2.11586 -0.00011 0.00642 0.00161 0.00799 2.12385 A7 2.15140 -0.00008 0.00036 0.00125 0.00160 2.15300 A8 2.15604 0.00000 -0.00056 -0.00349 -0.00406 2.15198 A9 1.97573 0.00008 0.00019 0.00228 0.00247 1.97819 A10 2.15087 0.00000 0.00076 0.00145 0.00220 2.15307 A11 2.15546 0.00008 -0.00082 -0.00222 -0.00305 2.15241 A12 1.97684 -0.00008 0.00006 0.00080 0.00086 1.97770 D1 0.64965 0.00013 0.07368 0.09917 0.17284 0.82249 D2 -2.47056 -0.00009 0.06789 0.09040 0.15835 -2.31221 D3 -2.48472 0.00031 0.08497 0.09502 0.17994 -2.30478 D4 0.67826 0.00008 0.07918 0.08626 0.16545 0.84370 D5 -0.01132 0.00028 0.00923 0.00930 0.01855 0.00723 D6 3.13558 0.00048 0.01238 0.00294 0.01535 -3.13225 D7 3.12257 0.00009 -0.00277 0.01369 0.01089 3.13346 D8 -0.01371 0.00029 0.00038 0.00734 0.00770 -0.00602 D9 3.11907 0.00031 0.00220 0.01223 0.01446 3.13353 D10 -0.01427 0.00026 0.00663 0.00658 0.01325 -0.00103 D11 0.00024 0.00007 -0.00383 0.00294 -0.00093 -0.00068 D12 -3.13310 0.00002 0.00060 -0.00271 -0.00214 -3.13524 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.263902 0.001800 NO RMS Displacement 0.093373 0.001200 NO Predicted change in Energy=-5.705331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892426 3.588864 3.873096 2 1 0 -2.212715 4.407783 4.125269 3 6 0 -2.216807 2.331880 3.518816 4 1 0 -1.421359 2.037788 4.208539 5 6 0 -2.522194 1.599268 2.450917 6 1 0 -2.014318 0.680498 2.195829 7 1 0 -3.299188 1.868193 1.749210 8 6 0 -4.218784 3.740133 3.908496 9 1 0 -4.704108 4.667223 4.177501 10 1 0 -4.913762 2.946042 3.672509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093722 0.000000 3 C 1.470368 2.162677 0.000000 4 H 2.163884 2.500011 1.093135 0.000000 5 C 2.473491 3.284356 1.330561 2.119758 0.000000 6 H 3.470287 4.201757 2.125644 2.498968 1.080346 7 H 2.763522 3.643569 2.125573 3.098919 1.080940 8 C 1.335425 2.125337 2.478495 3.288402 3.096168 9 H 2.130190 2.505409 3.474817 4.206106 4.141761 10 H 2.130552 3.104405 2.770267 3.648168 3.004277 6 7 8 9 10 6 H 0.000000 7 H 1.805819 0.000000 8 C 4.141772 3.002055 0.000000 9 H 5.201535 3.962949 1.080462 0.000000 10 H 3.964852 2.732707 1.081326 1.805945 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714603 0.537614 0.165186 2 1 0 1.061792 1.453728 0.651419 3 6 0 -0.718351 0.535730 -0.164392 4 1 0 -1.068904 1.446816 -0.656306 5 6 0 -1.542577 -0.472402 0.108944 6 1 0 -2.595817 -0.460456 -0.131245 7 1 0 -1.225382 -1.382063 0.599186 8 6 0 1.545884 -0.470824 -0.109378 9 1 0 2.599087 -0.454998 0.131265 10 1 0 1.231868 -1.383730 -0.596475 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6841441 5.5514209 4.6262532 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 70.6050014338 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000550 0.002280 -0.000569 Ang= 0.28 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) = 0.464839235638E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 -0.002930629 0.001135337 0.000461650 2 1 -0.000422433 0.000201076 0.000022102 3 6 0.000365218 0.001103778 0.002813257 4 1 0.000461834 -0.000000879 0.000161806 5 6 -0.000607432 -0.002032106 -0.002742729 6 1 0.000010178 0.000076677 -0.000110452 7 1 -0.000204995 -0.000175682 -0.000365973 8 6 0.002906536 -0.000108628 -0.000456340 9 1 0.000330552 -0.000320529 0.000138138 10 1 0.000091172 0.000120955 0.000078541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930629 RMS 0.001168901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003941201 RMS 0.000941620 Search for a local minimum. Step number 25 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 21 20 22 23 24 25 DE= -5.46D-06 DEPred=-5.71D-05 R= 9.58D-02 Trust test= 9.58D-02 RLast= 3.41D-01 DXMaxT set to 2.07D-01 ITU= -1 1 1 0 -1 0 0 0 1 0 -1 1 0 -1 0 -1 0 -1 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00080 0.01785 0.01836 0.02397 0.02502 Eigenvalues --- 0.04378 0.04600 0.13111 0.15250 0.15823 Eigenvalues --- 0.15997 0.16025 0.16094 0.18323 0.21972 Eigenvalues --- 0.34132 0.36484 0.37029 0.37143 0.37229 Eigenvalues --- 0.37231 0.49905 0.58507 0.63568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-4.04725259D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42020 1.05110 -0.39058 -0.08073 Iteration 1 RMS(Cart)= 0.03069647 RMS(Int)= 0.00039677 Iteration 2 RMS(Cart)= 0.00052434 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06683 -0.00011 0.00041 -0.00029 0.00012 2.06696 R2 2.77859 0.00095 -0.00172 0.00213 0.00041 2.77900 R3 2.52359 -0.00335 -0.00368 -0.00045 -0.00412 2.51947 R4 2.06573 0.00044 0.00097 -0.00009 0.00088 2.06661 R5 2.51440 0.00394 0.00496 0.00066 0.00562 2.52002 R6 2.04156 -0.00003 0.00028 -0.00060 -0.00032 2.04124 R7 2.04268 0.00034 0.00014 0.00025 0.00039 2.04307 R8 2.04178 -0.00039 -0.00002 -0.00057 -0.00059 2.04119 R9 2.04341 -0.00016 -0.00018 -0.00003 -0.00021 2.04320 A1 1.99334 0.00047 0.00124 0.00117 0.00239 1.99573 A2 2.12506 -0.00047 -0.00213 -0.00146 -0.00361 2.12146 A3 2.16469 0.00000 0.00093 0.00032 0.00123 2.16592 A4 1.99580 -0.00019 0.00077 -0.00020 0.00057 1.99637 A5 2.16352 0.00036 0.00050 0.00139 0.00188 2.16540 A6 2.12385 -0.00018 -0.00130 -0.00120 -0.00251 2.12134 A7 2.15300 -0.00010 -0.00074 -0.00067 -0.00141 2.15159 A8 2.15198 0.00036 0.00206 0.00043 0.00249 2.15446 A9 1.97819 -0.00026 -0.00133 0.00025 -0.00108 1.97711 A10 2.15307 -0.00025 -0.00088 -0.00058 -0.00147 2.15160 A11 2.15241 0.00015 0.00134 0.00042 0.00175 2.15416 A12 1.97770 0.00011 -0.00046 0.00016 -0.00031 1.97739 D1 0.82249 -0.00015 -0.06195 0.00163 -0.06031 0.76218 D2 -2.31221 0.00004 -0.05655 0.00286 -0.05367 -2.36588 D3 -2.30478 -0.00015 -0.06020 -0.00088 -0.06110 -2.36588 D4 0.84370 0.00005 -0.05480 0.00034 -0.05446 0.78924 D5 0.00723 -0.00019 -0.00597 0.00036 -0.00559 0.00163 D6 -3.13225 0.00003 -0.00247 0.00327 0.00081 -3.13144 D7 3.13346 -0.00019 -0.00776 0.00307 -0.00470 3.12876 D8 -0.00602 0.00004 -0.00427 0.00598 0.00170 -0.00431 D9 3.13353 -0.00020 -0.00725 0.00278 -0.00446 3.12907 D10 -0.00103 -0.00013 -0.00424 0.00054 -0.00369 -0.00472 D11 -0.00068 0.00002 -0.00146 0.00409 0.00262 0.00194 D12 -3.13524 0.00008 0.00155 0.00185 0.00339 -3.13185 Item Value Threshold Converged? Maximum Force 0.003941 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.083541 0.001800 NO RMS Displacement 0.030671 0.001200 NO Predicted change in Energy=-3.372337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891343 3.587505 3.884204 2 1 0 -2.217842 4.401082 4.168562 3 6 0 -2.210258 2.336860 3.517283 4 1 0 -1.390032 2.056980 4.184261 5 6 0 -2.532427 1.593856 2.457817 6 1 0 -2.015907 0.682664 2.193778 7 1 0 -3.330899 1.845966 1.773884 8 6 0 -4.215540 3.742205 3.894552 9 1 0 -4.702367 4.663964 4.177539 10 1 0 -4.909045 2.956589 3.628301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093786 0.000000 3 C 1.470585 2.164539 0.000000 4 H 2.164827 2.486026 1.093601 0.000000 5 C 2.477506 3.302442 1.333535 2.121358 0.000000 6 H 3.473043 4.215113 2.127393 2.498497 1.080176 7 H 2.771213 3.674506 2.129848 3.101840 1.081149 8 C 1.333244 2.121320 2.477596 3.302637 3.084231 9 H 2.127116 2.498410 3.473033 4.215208 4.134205 10 H 2.129475 3.101776 2.771252 3.674485 2.979159 6 7 8 9 10 6 H 0.000000 7 H 1.805210 0.000000 8 C 4.134224 2.979185 0.000000 9 H 5.196453 3.949633 1.080150 0.000000 10 H 3.949536 2.676358 1.081217 1.805411 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718872 0.542282 0.154554 2 1 0 1.081963 1.467196 0.611794 3 6 0 -0.718849 0.542563 -0.154602 4 1 0 -1.082199 1.467268 -0.611615 5 6 0 -1.538633 -0.477079 0.103466 6 1 0 -2.595500 -0.458792 -0.118968 7 1 0 -1.214386 -1.400955 0.561940 8 6 0 1.538654 -0.477015 -0.103381 9 1 0 2.595501 -0.458528 0.119003 10 1 0 1.214360 -1.400697 -0.562374 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5269083 5.5916124 4.6209881 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 70.6135239702 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000440 -0.000883 0.000619 Ang= -0.13 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) = 0.464529459468E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 0.000156338 0.000148459 0.000092963 2 1 -0.000074199 0.000042053 0.000004829 3 6 -0.000018578 -0.000243999 -0.000277812 4 1 0.000041663 -0.000056402 -0.000004102 5 6 0.000116937 -0.000004412 0.000131509 6 1 -0.000006395 0.000045465 0.000021528 7 1 -0.000002355 -0.000016320 0.000001557 8 6 -0.000195741 0.000055486 0.000064936 9 1 0.000009204 -0.000020726 -0.000019073 10 1 -0.000026873 0.000050396 -0.000016334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277812 RMS 0.000098025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327004 RMS 0.000092420 Search for a local minimum. Step number 26 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 21 20 22 23 24 25 26 DE= -3.10D-05 DEPred=-3.37D-05 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 3.4882D-01 3.4754D-01 Trust test= 9.19D-01 RLast= 1.16D-01 DXMaxT set to 3.48D-01 ITU= 1 -1 1 1 0 -1 0 0 0 1 0 -1 1 0 -1 0 -1 0 -1 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.01798 0.02130 0.02492 0.02510 Eigenvalues --- 0.04550 0.04848 0.13110 0.15277 0.15852 Eigenvalues --- 0.15992 0.16031 0.16101 0.18889 0.21939 Eigenvalues --- 0.34139 0.36404 0.37069 0.37155 0.37229 Eigenvalues --- 0.37233 0.51547 0.59575 0.76976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.39873971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08603 -0.04364 -0.20264 0.13895 0.02130 Iteration 1 RMS(Cart)= 0.00847154 RMS(Int)= 0.00003137 Iteration 2 RMS(Cart)= 0.00004570 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06696 -0.00001 0.00009 -0.00009 0.00000 2.06696 R2 2.77900 0.00033 -0.00001 0.00033 0.00032 2.77933 R3 2.51947 0.00022 0.00014 0.00034 0.00049 2.51995 R4 2.06661 0.00004 0.00017 0.00004 0.00021 2.06682 R5 2.52002 -0.00016 -0.00018 0.00011 -0.00007 2.51995 R6 2.04124 -0.00005 -0.00016 0.00005 -0.00010 2.04113 R7 2.04307 0.00000 0.00008 -0.00007 0.00001 2.04308 R8 2.04119 -0.00003 -0.00010 0.00002 -0.00007 2.04111 R9 2.04320 -0.00002 0.00002 -0.00010 -0.00008 2.04313 A1 1.99573 0.00003 0.00013 0.00010 0.00024 1.99597 A2 2.12146 -0.00014 -0.00088 -0.00039 -0.00126 2.12020 A3 2.16592 0.00011 0.00075 0.00026 0.00102 2.16694 A4 1.99637 -0.00003 0.00000 -0.00021 -0.00020 1.99617 A5 2.16540 0.00017 0.00094 0.00042 0.00136 2.16676 A6 2.12134 -0.00014 -0.00096 -0.00020 -0.00116 2.12018 A7 2.15159 -0.00003 -0.00012 -0.00015 -0.00027 2.15132 A8 2.15446 0.00003 0.00015 0.00020 0.00035 2.15481 A9 1.97711 0.00000 -0.00003 -0.00006 -0.00008 1.97703 A10 2.15160 -0.00003 -0.00016 -0.00014 -0.00031 2.15129 A11 2.15416 0.00006 0.00018 0.00038 0.00056 2.15472 A12 1.97739 -0.00004 -0.00002 -0.00023 -0.00025 1.97714 D1 0.76218 -0.00001 -0.01178 -0.00365 -0.01543 0.74675 D2 -2.36588 0.00000 -0.01092 -0.00465 -0.01558 -2.38146 D3 -2.36588 -0.00001 -0.01343 -0.00210 -0.01552 -2.38140 D4 0.78924 -0.00001 -0.01257 -0.00310 -0.01567 0.77358 D5 0.00163 0.00001 -0.00115 0.00121 0.00006 0.00169 D6 -3.13144 -0.00003 -0.00123 0.00052 -0.00071 -3.13216 D7 3.12876 0.00001 0.00061 -0.00045 0.00016 3.12893 D8 -0.00431 -0.00002 0.00053 -0.00114 -0.00061 -0.00492 D9 3.12907 -0.00001 0.00010 -0.00018 -0.00008 3.12899 D10 -0.00472 -0.00001 -0.00072 0.00058 -0.00015 -0.00486 D11 0.00194 -0.00001 0.00100 -0.00124 -0.00024 0.00170 D12 -3.13185 -0.00001 0.00017 -0.00049 -0.00031 -3.13216 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.022937 0.001800 NO RMS Displacement 0.008471 0.001200 NO Predicted change in Energy=-6.645709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891077 3.586833 3.887111 2 1 0 -2.219193 4.398552 4.180460 3 6 0 -2.208151 2.338317 3.515702 4 1 0 -1.381754 2.062040 4.176720 5 6 0 -2.534485 1.592206 2.459747 6 1 0 -2.015575 0.683033 2.193674 7 1 0 -3.338928 1.839265 1.780979 8 6 0 -4.215384 3.743084 3.891597 9 1 0 -4.702282 4.663696 4.178029 10 1 0 -4.908832 2.960645 3.616163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093787 0.000000 3 C 1.470756 2.164853 0.000000 4 H 2.164931 2.482057 1.093713 0.000000 5 C 2.478520 3.306938 1.333498 2.120739 0.000000 6 H 3.473656 4.218277 2.127161 2.497171 1.080120 7 H 2.773149 3.682562 2.130018 3.101570 1.081153 8 C 1.333500 2.120815 2.478638 3.307063 3.082514 9 H 2.127142 2.497206 3.473723 4.218356 4.133508 10 H 2.129990 3.101638 2.773276 3.682662 2.974466 6 7 8 9 10 6 H 0.000000 7 H 1.805118 0.000000 8 C 4.133524 2.974460 0.000000 9 H 5.196320 3.947404 1.080111 0.000000 10 H 3.947395 2.662704 1.081177 1.805197 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719590 0.543720 0.151414 2 1 0 1.086279 1.471456 0.599981 3 6 0 -0.719650 0.543771 -0.151423 4 1 0 -1.086455 1.471394 -0.599949 5 6 0 -1.537858 -0.478302 0.101800 6 1 0 -2.595526 -0.458565 -0.116393 7 1 0 -1.211664 -1.405761 0.551587 8 6 0 1.537925 -0.478257 -0.101796 9 1 0 2.595576 -0.458370 0.116419 10 1 0 1.211753 -1.405739 -0.551610 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4991606 5.5982948 4.6171085 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 70.6117389692 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000190 -0.000007 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) = 0.464523040795E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 -0.000050161 0.000019955 0.000004585 2 1 -0.000027332 0.000008649 0.000003152 3 6 -0.000056445 -0.000038081 -0.000070394 4 1 0.000020187 -0.000015489 0.000003455 5 6 0.000014970 0.000025487 0.000046972 6 1 0.000002555 0.000006115 0.000006479 7 1 0.000012025 0.000001704 0.000002490 8 6 0.000072403 -0.000024237 -0.000009560 9 1 0.000003864 -0.000001950 -0.000001431 10 1 0.000007934 0.000017846 0.000014251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072403 RMS 0.000028204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084587 RMS 0.000022619 Search for a local minimum. Step number 27 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 21 20 22 23 24 25 26 27 DE= -6.42D-07 DEPred=-6.65D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 3.12D-02 DXMaxT set to 3.48D-01 ITU= 0 1 -1 1 1 0 -1 0 0 0 1 0 -1 1 0 -1 0 -1 0 -1 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.01803 0.02127 0.02477 0.02520 Eigenvalues --- 0.04539 0.04882 0.12856 0.14302 0.15779 Eigenvalues --- 0.15962 0.16027 0.16103 0.17939 0.21794 Eigenvalues --- 0.34142 0.36226 0.37050 0.37107 0.37207 Eigenvalues --- 0.37229 0.47052 0.61012 0.79087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.86958367D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90267 0.12767 -0.00850 -0.03494 0.01311 Iteration 1 RMS(Cart)= 0.00215371 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06696 -0.00001 -0.00002 -0.00001 -0.00003 2.06693 R2 2.77933 0.00002 0.00006 -0.00001 0.00005 2.77938 R3 2.51995 -0.00008 -0.00005 -0.00015 -0.00021 2.51974 R4 2.06682 0.00002 -0.00004 0.00011 0.00007 2.06689 R5 2.51995 -0.00007 -0.00001 -0.00017 -0.00018 2.51977 R6 2.04113 -0.00001 0.00000 -0.00004 -0.00004 2.04109 R7 2.04308 -0.00001 0.00000 0.00000 0.00000 2.04309 R8 2.04111 0.00000 0.00000 -0.00002 -0.00002 2.04109 R9 2.04313 -0.00002 0.00000 -0.00004 -0.00003 2.04310 A1 1.99597 0.00003 -0.00001 0.00017 0.00016 1.99613 A2 2.12020 -0.00003 0.00013 -0.00023 -0.00010 2.12010 A3 2.16694 0.00000 -0.00012 0.00006 -0.00007 2.16687 A4 1.99617 0.00000 0.00000 0.00002 0.00002 1.99619 A5 2.16676 0.00002 -0.00014 0.00018 0.00004 2.16680 A6 2.12018 -0.00003 0.00014 -0.00020 -0.00006 2.12012 A7 2.15132 -0.00001 0.00001 -0.00005 -0.00004 2.15128 A8 2.15481 0.00000 -0.00004 0.00006 0.00003 2.15484 A9 1.97703 0.00001 0.00003 -0.00001 0.00002 1.97705 A10 2.15129 -0.00001 0.00002 -0.00006 -0.00003 2.15126 A11 2.15472 0.00001 -0.00005 0.00013 0.00008 2.15480 A12 1.97714 0.00000 0.00003 -0.00007 -0.00005 1.97710 D1 0.74675 0.00000 0.00205 0.00172 0.00377 0.75052 D2 -2.38146 0.00001 0.00199 0.00205 0.00404 -2.37741 D3 -2.38140 0.00000 0.00207 0.00171 0.00378 -2.37762 D4 0.77358 0.00001 0.00201 0.00204 0.00405 0.77763 D5 0.00169 0.00000 0.00016 -0.00020 -0.00004 0.00165 D6 -3.13216 0.00001 0.00034 -0.00033 0.00001 -3.13215 D7 3.12893 0.00000 0.00014 -0.00019 -0.00005 3.12888 D8 -0.00492 0.00001 0.00032 -0.00031 0.00000 -0.00492 D9 3.12899 0.00000 0.00025 -0.00043 -0.00018 3.12881 D10 -0.00486 0.00000 0.00017 -0.00026 -0.00009 -0.00496 D11 0.00170 0.00000 0.00019 -0.00008 0.00011 0.00180 D12 -3.13216 0.00001 0.00011 0.00009 0.00019 -3.13197 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006018 0.001800 NO RMS Displacement 0.002154 0.001200 NO Predicted change in Energy=-6.038817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891309 3.586939 3.886386 2 1 0 -2.219179 4.399232 4.177518 3 6 0 -2.208865 2.337848 3.515915 4 1 0 -1.383844 2.060658 4.178332 5 6 0 -2.533783 1.592415 2.459164 6 1 0 -2.015094 0.682930 2.193805 7 1 0 -3.336681 1.840380 1.778897 8 6 0 -4.215515 3.743049 3.892538 9 1 0 -4.702060 4.664047 4.178279 10 1 0 -4.909331 2.960174 3.619347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093772 0.000000 3 C 1.470784 2.164978 0.000000 4 H 2.164998 2.483287 1.093750 0.000000 5 C 2.478489 3.306045 1.333403 2.120648 0.000000 6 H 3.473593 4.217543 2.127034 2.496990 1.080101 7 H 2.773145 3.681021 2.129947 3.101513 1.081154 8 C 1.333390 2.120648 2.478524 3.306127 3.083506 9 H 2.127013 2.496964 3.473608 4.217605 4.134212 10 H 2.129919 3.101509 2.773176 3.681121 2.976579 6 7 8 9 10 6 H 0.000000 7 H 1.805113 0.000000 8 C 4.134232 2.976572 0.000000 9 H 5.196847 3.948974 1.080098 0.000000 10 H 3.949003 2.667289 1.081160 1.805145 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719465 0.543245 0.152163 2 1 0 1.085435 1.470190 0.602914 3 6 0 -0.719482 0.543259 -0.152204 4 1 0 -1.085521 1.470243 -0.602765 5 6 0 -1.538352 -0.477872 0.102178 6 1 0 -2.595782 -0.458010 -0.117056 7 1 0 -1.213058 -1.404608 0.554105 8 6 0 1.538376 -0.477846 -0.102174 9 1 0 2.595785 -0.457944 0.117146 10 1 0 1.213101 -1.404583 -0.554128 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145389 5.5948630 4.6171955 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 70.6109813114 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:\Yr3\Comp Labs\Transition Structures\Exercise 1\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000061 0.000007 Ang= -0.01 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) = 0.464522503859E-01 A.U. after 9 cycles NFock= 8 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 0.000053946 -0.000001237 0.000003763 2 1 0.000002137 0.000000832 0.000003180 3 6 0.000008510 0.000026522 0.000012835 4 1 0.000004435 -0.000003654 0.000010743 5 6 -0.000020766 -0.000014507 -0.000032891 6 1 0.000003962 -0.000009450 -0.000001562 7 1 0.000004856 -0.000000877 0.000004572 8 6 -0.000051967 -0.000013504 -0.000007508 9 1 -0.000007689 0.000008812 0.000000981 10 1 0.000002576 0.000007062 0.000005885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053946 RMS 0.000017392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056962 RMS 0.000012962 Search for a local minimum. Step number 28 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 21 20 22 23 24 25 26 27 28 DE= -5.37D-08 DEPred=-6.04D-08 R= 8.89D-01 Trust test= 8.89D-01 RLast= 7.84D-03 DXMaxT set to 3.48D-01 ITU= 0 0 1 -1 1 1 0 -1 0 0 0 1 0 -1 1 0 -1 0 -1 0 ITU= -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00089 0.01805 0.02141 0.02504 0.02629 Eigenvalues --- 0.04598 0.04879 0.12319 0.14225 0.15756 Eigenvalues --- 0.15957 0.16021 0.16103 0.18161 0.21622 Eigenvalues --- 0.34365 0.36107 0.36566 0.37173 0.37212 Eigenvalues --- 0.37232 0.48933 0.72990 0.79125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.04065548D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80243 0.20518 0.00436 -0.00100 -0.01097 Iteration 1 RMS(Cart)= 0.00028008 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 0.00000 -0.00001 0.00000 -0.00001 2.06693 R2 2.77938 0.00000 0.00004 -0.00003 0.00002 2.77940 R3 2.51974 0.00006 0.00005 0.00003 0.00008 2.51982 R4 2.06689 0.00001 -0.00003 0.00005 0.00002 2.06690 R5 2.51977 0.00004 0.00003 0.00002 0.00005 2.51982 R6 2.04109 0.00001 0.00001 0.00002 0.00002 2.04112 R7 2.04309 -0.00001 0.00000 -0.00002 -0.00002 2.04306 R8 2.04109 0.00001 0.00000 0.00002 0.00002 2.04111 R9 2.04310 -0.00001 0.00000 -0.00003 -0.00003 2.04307 A1 1.99613 0.00000 -0.00003 0.00006 0.00003 1.99616 A2 2.12010 0.00000 0.00006 -0.00003 0.00003 2.12014 A3 2.16687 -0.00001 -0.00003 -0.00003 -0.00006 2.16681 A4 1.99619 0.00000 -0.00002 0.00001 0.00000 1.99618 A5 2.16680 0.00000 -0.00004 0.00002 -0.00002 2.16678 A6 2.12012 0.00000 0.00006 -0.00003 0.00003 2.12015 A7 2.15128 0.00000 0.00001 -0.00001 0.00000 2.15127 A8 2.15484 0.00000 -0.00002 0.00000 -0.00002 2.15482 A9 1.97705 0.00000 0.00001 0.00001 0.00002 1.97707 A10 2.15126 0.00000 0.00001 -0.00001 0.00000 2.15127 A11 2.15480 0.00000 -0.00002 0.00002 0.00000 2.15480 A12 1.97710 0.00000 0.00001 -0.00002 0.00000 1.97709 D1 0.75052 0.00000 0.00031 0.00024 0.00055 0.75108 D2 -2.37741 0.00000 0.00018 0.00022 0.00040 -2.37702 D3 -2.37762 0.00000 0.00038 0.00021 0.00058 -2.37704 D4 0.77763 0.00000 0.00024 0.00018 0.00043 0.77805 D5 0.00165 0.00000 0.00015 -0.00006 0.00008 0.00173 D6 -3.13215 0.00000 0.00017 -0.00006 0.00012 -3.13203 D7 3.12888 0.00000 0.00007 -0.00002 0.00005 3.12893 D8 -0.00492 0.00000 0.00010 -0.00001 0.00009 -0.00483 D9 3.12881 0.00000 0.00014 -0.00005 0.00009 3.12891 D10 -0.00496 0.00000 0.00012 -0.00001 0.00010 -0.00485 D11 0.00180 0.00000 0.00000 -0.00007 -0.00007 0.00173 D12 -3.13197 0.00000 -0.00002 -0.00004 -0.00006 -3.13203 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-6.209261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0812 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3699 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4731 -DE/DX = 0.0 ! ! A3 A(3,1,8) 124.1525 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3731 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1485 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4737 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.259 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.4632 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2764 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2583 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4611 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2793 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0019 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.2158 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -136.2277 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 44.5546 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0944 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.4589 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 179.2716 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -0.2817 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.2679 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.284 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.1034 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -179.4484 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891309 3.586939 3.886386 2 1 0 -2.219179 4.399232 4.177518 3 6 0 -2.208865 2.337848 3.515915 4 1 0 -1.383844 2.060658 4.178332 5 6 0 -2.533783 1.592415 2.459164 6 1 0 -2.015094 0.682930 2.193805 7 1 0 -3.336681 1.840380 1.778897 8 6 0 -4.215515 3.743049 3.892538 9 1 0 -4.702060 4.664047 4.178279 10 1 0 -4.909331 2.960174 3.619347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093772 0.000000 3 C 1.470784 2.164978 0.000000 4 H 2.164998 2.483287 1.093750 0.000000 5 C 2.478489 3.306045 1.333403 2.120648 0.000000 6 H 3.473593 4.217543 2.127034 2.496990 1.080101 7 H 2.773145 3.681021 2.129947 3.101513 1.081154 8 C 1.333390 2.120648 2.478524 3.306127 3.083506 9 H 2.127013 2.496964 3.473608 4.217605 4.134212 10 H 2.129919 3.101509 2.773176 3.681121 2.976579 6 7 8 9 10 6 H 0.000000 7 H 1.805113 0.000000 8 C 4.134232 2.976572 0.000000 9 H 5.196847 3.948974 1.080098 0.000000 10 H 3.949003 2.667289 1.081160 1.805145 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719465 0.543245 0.152163 2 1 0 1.085435 1.470190 0.602914 3 6 0 -0.719482 0.543259 -0.152204 4 1 0 -1.085521 1.470243 -0.602765 5 6 0 -1.538352 -0.477872 0.102178 6 1 0 -2.595782 -0.458010 -0.117056 7 1 0 -1.213058 -1.404608 0.554105 8 6 0 1.538376 -0.477846 -0.102174 9 1 0 2.595785 -0.457944 0.117146 10 1 0 1.213101 -1.404583 -0.554128 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5145389 5.5948630 4.6171955 ********************************************************************** 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 -- -1.03432 -0.94202 -0.80283 -0.68311 -0.61424 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41336 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06361 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112712 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858777 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331127 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846220 0.000000 0.000000 0.000000 8 C 0.000000 4.331125 0.000000 0.000000 9 H 0.000000 0.000000 0.851161 0.000000 10 H 0.000000 0.000000 0.000000 0.846218 Mulliken charges: 1 1 C -0.112720 2 H 0.141223 3 C -0.112712 4 H 0.141223 5 C -0.331127 6 H 0.148837 7 H 0.153780 8 C -0.331125 9 H 0.148839 10 H 0.153782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028503 3 C 0.028511 5 C -0.028510 8 C -0.028504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1426 Z= 0.0002 Tot= 0.1426 N-N= 7.061098131144D+01 E-N=-1.143422377492D+02 KE=-1.311236616580D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C4H6|AD5215|27-Nov-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,-2.8913091426,3.5869385153,3.8863855857|H,-2.2191786581,4. 399232046,4.1775179009|C,-2.2088648164,2.3378477541,3.5159150218|H,-1. 3838441672,2.0606577528,4.1783317403|C,-2.533782572,1.5924153969,2.459 1638077|H,-2.0150939551,0.6829296487,2.193805109|H,-3.3366806296,1.840 3798351,1.7788967195|C,-4.2155149984,3.7430490623,3.8925378596|H,-4.70 20603858,4.6640471689,4.1782794608|H,-4.9093310748,2.9601744199,3.6193 474546||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=6.187e-00 9|RMSF=1.739e-005|Dipole=0.0453485,0.0162232,0.0288081|PG=C01 [X(C4H6) ]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 10 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 10:42:05 2017.