Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5532. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk Default route: MaxDisk=10GB ---------------------------- # opt pddg geom=connectivity ---------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=4000000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=4000000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- butadiene_optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02382 3.0723 0.07463 H -1.82098 2.03581 -0.097 H -3.07755 3.25478 0.03919 C -1.17016 3.70339 1.19025 H -1.39727 3.40169 2.1914 C 0.3646 3.58448 1.14605 H 0.77524 2.62335 1.3752 C 1.15571 4.24781 0.00336 H 2.11551 4.67918 0.19725 H 1.34342 3.64284 -0.85901 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.54 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) 110.2781 estimate D2E/DX2 ! ! A2 A(2,1,4) 114.0843 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 116.3984 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 102.5103 estimate D2E/DX2 ! ! A7 A(4,6,7) 116.467 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 110.4059 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 116.3984 estimate D2E/DX2 ! ! A12 A(9,8,10) 102.5103 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -71.1473 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 53.3121 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 62.9935 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -172.5471 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -73.2779 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 64.2143 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 57.5646 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -164.9432 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 144.1133 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -91.4272 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -76.0802 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 48.3792 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 -2.023818 3.072295 0.074635 2 1 0 -1.820976 2.035812 -0.096996 3 1 0 -3.077547 3.254776 0.039189 4 6 0 -1.170165 3.703389 1.190250 5 1 0 -1.397274 3.401694 2.191400 6 6 0 0.364601 3.584477 1.146047 7 1 0 0.775240 2.623351 1.375201 8 6 0 1.155711 4.247807 0.003358 9 1 0 2.115515 4.679181 0.197245 10 1 0 1.343423 3.642840 -0.859011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.755959 0.000000 4 C 1.540000 2.204852 2.272510 0.000000 5 H 2.231985 2.698502 2.734394 1.070000 0.000000 6 C 2.667358 2.953010 3.630733 1.540000 2.056788 7 H 3.118935 3.041859 4.126451 2.232777 2.447819 8 C 3.390621 3.709940 4.348317 2.667358 3.467155 9 H 4.441980 4.750783 5.387188 3.568461 4.236545 10 H 3.540554 3.629962 4.527950 3.243649 4.107868 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.540000 2.159993 0.000000 9 H 2.272510 2.722196 1.070000 0.000000 10 H 2.231985 2.520693 1.070000 1.669073 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668817 -0.588892 0.029470 2 1 0 -1.753624 -0.771348 1.080383 3 1 0 -2.627077 -0.670348 -0.439574 4 6 0 -0.731235 0.578066 -0.332124 5 1 0 -1.083834 1.561195 -0.099678 6 6 0 0.710176 0.603925 0.209416 7 1 0 0.825274 0.833026 1.248245 8 6 0 1.711505 -0.486771 -0.214048 9 1 0 2.742245 -0.239300 -0.359764 10 1 0 1.767239 -1.351191 0.414102 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6608054 4.6236884 4.0371583 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 66.3922113038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.310739475132 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0238 ********************************************************************** 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 -- -1.27234 -1.06587 -0.86423 -0.69429 -0.56018 Alpha occ. eigenvalues -- -0.53786 -0.52600 -0.49988 -0.47123 -0.32715 Alpha occ. eigenvalues -- -0.28985 Alpha virt. eigenvalues -- -0.05736 -0.02431 0.10602 0.12299 0.14577 Alpha virt. eigenvalues -- 0.15110 0.17028 0.18321 0.18719 0.19084 Alpha virt. eigenvalues -- 0.19748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.224622 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863129 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891356 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.146357 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826746 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.203394 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.820566 0.000000 0.000000 0.000000 8 C 0.000000 4.261032 0.000000 0.000000 9 H 0.000000 0.000000 0.911789 0.000000 10 H 0.000000 0.000000 0.000000 0.851008 Mulliken charges: 1 1 C -0.224622 2 H 0.136871 3 H 0.108644 4 C -0.146357 5 H 0.173254 6 C -0.203394 7 H 0.179434 8 C -0.261032 9 H 0.088211 10 H 0.148992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020892 4 C 0.026897 6 C -0.023960 8 C -0.023830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7380 Y= 0.2963 Z= 2.3673 Tot= 2.4973 N-N= 6.639221130383D+01 E-N=-1.048986724990D+02 KE=-1.304650667405D+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 0.068727061 0.056638619 0.138094763 2 1 0.020915967 -0.000975872 -0.031771393 3 1 -0.008663821 0.009421810 0.000206928 4 6 0.021337893 -0.102954089 -0.128527005 5 1 -0.024080212 0.029514019 0.021309562 6 6 -0.033624119 0.064593263 -0.129749289 7 1 0.020532598 -0.000180966 0.038481642 8 6 -0.041631133 -0.075567929 0.108965257 9 1 0.010571959 0.006165831 0.015994122 10 1 -0.034086193 0.013345312 -0.033004585 ------------------------------------------------------------------- Cartesian Forces: Max 0.138094763 RMS 0.058958874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148733387 RMS 0.040697242 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 0.01464 0.02195 Eigenvalues --- 0.02601 0.03151 0.13188 0.13986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22680 0.23099 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.51536316D-01 EMin= 2.36824092D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.10727925 RMS(Int)= 0.00293034 Iteration 2 RMS(Cart)= 0.00276070 RMS(Int)= 0.00075498 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00075497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01001 0.00000 0.01078 0.01078 2.03279 R2 2.02201 0.01013 0.00000 0.01092 0.01092 2.03293 R3 2.91018 -0.14873 0.00000 -0.19225 -0.19225 2.71793 R4 2.02201 0.01673 0.00000 0.01803 0.01803 2.04003 R5 2.91018 -0.07864 0.00000 -0.10164 -0.10164 2.80853 R6 2.02201 0.01628 0.00000 0.01755 0.01755 2.03955 R7 2.91018 -0.12584 0.00000 -0.16266 -0.16266 2.74752 R8 2.02201 0.01487 0.00000 0.01602 0.01602 2.03803 R9 2.02201 0.01308 0.00000 0.01409 0.01409 2.03610 A1 1.92472 0.00716 0.00000 0.02652 0.02438 1.94909 A2 1.99115 0.02250 0.00000 0.05092 0.04920 2.04034 A3 2.09440 -0.00486 0.00000 0.00089 -0.00080 2.09360 A4 2.03153 0.01210 0.00000 0.03170 0.03114 2.06268 A5 2.09440 -0.01236 0.00000 -0.01191 -0.01240 2.08200 A6 1.78914 0.01498 0.00000 0.03683 0.03617 1.82532 A7 2.03273 0.00843 0.00000 0.01796 0.01782 2.05055 A8 2.09440 -0.02223 0.00000 -0.02913 -0.02924 2.06515 A9 1.92695 0.01948 0.00000 0.03897 0.03885 1.96580 A10 2.09440 -0.01586 0.00000 -0.01845 -0.01960 2.07479 A11 2.03153 0.02637 0.00000 0.05851 0.05737 2.08891 A12 1.78914 0.01579 0.00000 0.04433 0.04277 1.83191 D1 -1.24176 -0.04236 0.00000 -0.14335 -0.14408 -1.38583 D2 0.93047 -0.01924 0.00000 -0.06603 -0.06644 0.86403 D3 1.09944 -0.00841 0.00000 -0.03540 -0.03499 1.06445 D4 -3.01151 0.01471 0.00000 0.04192 0.04265 -2.96887 D5 -1.27894 -0.02067 0.00000 -0.06926 -0.06932 -1.34826 D6 1.12075 -0.00443 0.00000 -0.01425 -0.01431 1.10644 D7 1.00469 0.00078 0.00000 0.00087 0.00094 1.00563 D8 -2.87880 0.01703 0.00000 0.05588 0.05594 -2.82286 D9 2.51525 -0.00462 0.00000 -0.00680 -0.00731 2.50794 D10 -1.59571 0.03109 0.00000 0.10335 0.10377 -1.49194 D11 -1.32785 0.00777 0.00000 0.03921 0.03879 -1.28906 D12 0.84438 0.04349 0.00000 0.14936 0.14987 0.99425 Item Value Threshold Converged? Maximum Force 0.148733 0.000450 NO RMS Force 0.040697 0.000300 NO Maximum Displacement 0.299441 0.001800 NO RMS Displacement 0.106964 0.001200 NO Predicted change in Energy=-7.354891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915478 3.089729 0.110111 2 1 0 -1.697654 2.066374 -0.139772 3 1 0 -2.967474 3.301787 0.035049 4 6 0 -1.136930 3.682084 1.164428 5 1 0 -1.404224 3.454379 2.185265 6 6 0 0.344065 3.562562 1.129833 7 1 0 0.774582 2.617560 1.423914 8 6 0 1.060888 4.185520 0.028933 9 1 0 2.021967 4.635392 0.221438 10 1 0 1.184965 3.650236 -0.897883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075706 0.000000 3 H 1.075778 1.780239 0.000000 4 C 1.438265 2.150783 2.184265 0.000000 5 H 2.168091 2.723684 2.662793 1.079539 0.000000 6 C 2.523676 2.831800 3.497548 1.486213 2.045032 7 H 3.030751 2.976722 4.049704 2.203276 2.455019 8 C 3.172713 3.482642 4.124164 2.524520 3.355758 9 H 4.231423 4.534965 5.167955 3.431713 4.121916 10 H 3.308016 3.375329 4.270191 3.105694 4.030889 6 7 8 9 10 6 C 0.000000 7 H 1.079286 0.000000 8 C 1.453923 2.118122 0.000000 9 H 2.188949 2.659617 1.078478 0.000000 10 H 2.196914 2.574020 1.077456 1.709966 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560505 -0.554139 0.037976 2 1 0 -1.616541 -0.812359 1.080726 3 1 0 -2.509593 -0.677100 -0.453358 4 6 0 -0.706904 0.548475 -0.314466 5 1 0 -1.079570 1.550325 -0.163398 6 6 0 0.685341 0.584914 0.204336 7 1 0 0.826276 0.881906 1.232340 8 6 0 1.601713 -0.467131 -0.204754 9 1 0 2.637396 -0.218799 -0.374475 10 1 0 1.624161 -1.396688 0.339610 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6594531 5.1824795 4.4917460 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 67.6579131651 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000686 -0.002550 -0.000317 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.236045119509 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0179 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 0.031656159 0.035950889 0.097696069 2 1 0.018253135 0.004092578 -0.031105618 3 1 -0.007164201 0.003944821 0.000463266 4 6 0.012141729 -0.087035009 -0.084467562 5 1 -0.020272972 0.033474460 0.014666187 6 6 -0.017902006 0.039579418 -0.099344098 7 1 0.018646006 0.007268326 0.038282451 8 6 -0.010799859 -0.057244288 0.079326409 9 1 0.009211585 -0.000958796 0.009455922 10 1 -0.033769578 0.020927601 -0.024973027 ------------------------------------------------------------------- Cartesian Forces: Max 0.099344098 RMS 0.043016789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090408704 RMS 0.027370325 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= -7.47D-02 DEPred=-7.35D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 5.0454D-01 1.1995D+00 Trust test= 1.02D+00 RLast= 4.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00237 0.00237 0.01326 0.01899 Eigenvalues --- 0.01993 0.02580 0.13372 0.13960 0.15386 Eigenvalues --- 0.16000 0.16000 0.16093 0.22494 0.22927 Eigenvalues --- 0.26215 0.28519 0.35922 0.37039 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37595 RFO step: Lambda=-3.09796310D-02 EMin= 2.19050307D-03 Quartic linear search produced a step of 1.25573. Iteration 1 RMS(Cart)= 0.12928842 RMS(Int)= 0.10121097 Iteration 2 RMS(Cart)= 0.06575868 RMS(Int)= 0.02775162 Iteration 3 RMS(Cart)= 0.02230965 RMS(Int)= 0.00782889 Iteration 4 RMS(Cart)= 0.00086967 RMS(Int)= 0.00777229 Iteration 5 RMS(Cart)= 0.00000281 RMS(Int)= 0.00777229 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00777229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03279 0.00703 0.01354 0.00516 0.01870 2.05149 R2 2.03293 0.00775 0.01371 0.00839 0.02210 2.05502 R3 2.71793 -0.09041 -0.24142 0.01080 -0.23062 2.48731 R4 2.04003 0.01183 0.02264 0.00902 0.03165 2.07169 R5 2.80853 -0.03533 -0.12764 0.08495 -0.04269 2.76585 R6 2.03955 0.01150 0.02204 0.00873 0.03077 2.07032 R7 2.74752 -0.08172 -0.20426 -0.02406 -0.22832 2.51920 R8 2.03803 0.00950 0.02012 0.00296 0.02308 2.06110 R9 2.03610 0.00720 0.01769 -0.00316 0.01454 2.05063 A1 1.94909 0.00237 0.03061 -0.00398 0.00946 1.95855 A2 2.04034 0.02027 0.06178 0.07288 0.11872 2.15906 A3 2.09360 -0.00271 -0.00100 0.02354 0.00651 2.10011 A4 2.06268 0.01049 0.03911 0.06117 0.08874 2.15142 A5 2.08200 -0.00231 -0.01557 0.05867 0.03148 2.11348 A6 1.82532 0.00821 0.04542 0.01438 0.04628 1.87159 A7 2.05055 0.00405 0.02238 0.00243 0.01816 2.06872 A8 2.06515 -0.01341 -0.03672 0.01777 -0.02431 2.04084 A9 1.96580 0.01663 0.04879 0.06216 0.10624 2.07204 A10 2.07479 -0.01098 -0.02461 0.00935 -0.02799 2.04680 A11 2.08891 0.02466 0.07205 0.08655 0.14634 2.23525 A12 1.83191 0.00920 0.05370 0.00227 0.04163 1.87354 D1 -1.38583 -0.04197 -0.18092 -0.34895 -0.53548 -1.92132 D2 0.86403 -0.01922 -0.08343 -0.18817 -0.27131 0.59272 D3 1.06445 -0.01078 -0.04394 -0.21078 -0.25501 0.80944 D4 -2.96887 0.01197 0.05356 -0.05000 0.00916 -2.95970 D5 -1.34826 -0.02100 -0.08705 -0.14602 -0.23201 -1.58028 D6 1.10644 -0.00381 -0.01797 -0.00029 -0.01940 1.08704 D7 1.00563 0.00094 0.00118 0.01351 0.01582 1.02145 D8 -2.82286 0.01814 0.07025 0.15925 0.22844 -2.59442 D9 2.50794 -0.00073 -0.00918 0.18599 0.17155 2.67948 D10 -1.49194 0.03132 0.13031 0.30701 0.43793 -1.05401 D11 -1.28906 0.01168 0.04871 0.30364 0.35174 -0.93732 D12 0.99425 0.04373 0.18820 0.42466 0.61812 1.61237 Item Value Threshold Converged? Maximum Force 0.090409 0.000450 NO RMS Force 0.027370 0.000300 NO Maximum Displacement 0.550581 0.001800 NO RMS Displacement 0.201122 0.001200 NO Predicted change in Energy=-1.209676D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827584 3.054293 0.161971 2 1 0 -1.555590 2.130178 -0.338593 3 1 0 -2.891142 3.266968 0.083188 4 6 0 -1.107866 3.608075 1.114750 5 1 0 -1.425546 3.646232 2.163308 6 6 0 0.353022 3.518959 1.107214 7 1 0 0.828517 2.676652 1.621698 8 6 0 0.986960 4.081491 0.078213 9 1 0 2.010328 4.419415 0.245927 10 1 0 0.893610 3.843360 -0.976361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085603 0.000000 3 H 1.087471 1.803855 0.000000 4 C 1.316229 2.120576 2.088192 0.000000 5 H 2.125413 2.928283 2.572686 1.096289 0.000000 6 C 2.421661 2.768009 3.411265 1.463623 2.072399 7 H 3.054225 3.134540 4.068335 2.207741 2.512812 8 C 2.997300 3.232013 3.962719 2.384707 3.218269 9 H 4.074331 4.277621 5.037760 3.337103 4.009911 10 H 3.053412 3.056194 3.972307 2.904137 3.908307 6 7 8 9 10 6 C 0.000000 7 H 1.095568 0.000000 8 C 1.333102 2.093089 0.000000 9 H 2.073475 2.515282 1.090689 0.000000 10 H 2.176868 2.848746 1.085148 1.752965 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492053 -0.478976 0.070759 2 1 0 -1.452603 -0.982582 1.031675 3 1 0 -2.459596 -0.591145 -0.412844 4 6 0 -0.688081 0.505358 -0.271546 5 1 0 -1.022923 1.542868 -0.386888 6 6 0 0.698152 0.546543 0.196271 7 1 0 0.918129 1.065376 1.135788 8 6 0 1.494158 -0.452371 -0.185445 9 1 0 2.563412 -0.245151 -0.243419 10 1 0 1.380526 -1.512687 0.015460 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3868369 5.7260757 4.9165187 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 68.9073799389 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.001568 -0.006187 0.008362 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.134000712606 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0100 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 -0.038443621 -0.016775563 -0.005143452 2 1 0.011353262 0.012560573 -0.020810593 3 1 -0.001891405 -0.002631222 0.002552458 4 6 0.034797396 -0.033211637 0.026522335 5 1 -0.012641656 0.030043692 -0.001922102 6 6 -0.028295695 -0.015081531 -0.018651993 7 1 0.008538167 0.018364543 0.027226909 8 6 0.049487200 -0.012303366 -0.004642925 9 1 0.003999343 -0.007042804 0.000265113 10 1 -0.026902991 0.026077316 -0.005395749 ------------------------------------------------------------------- Cartesian Forces: Max 0.049487200 RMS 0.021018984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035667487 RMS 0.013356694 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.02D-01 DEPred=-1.21D-01 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 8.4853D-01 3.5889D+00 Trust test= 8.44D-01 RLast= 1.20D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00311 0.00787 0.00837 Eigenvalues --- 0.01074 0.01302 0.14327 0.14603 0.15601 Eigenvalues --- 0.16000 0.16005 0.16115 0.22314 0.22515 Eigenvalues --- 0.28222 0.29315 0.36624 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.50347 RFO step: Lambda=-5.72587893D-02 EMin= 2.36736008D-03 Quartic linear search produced a step of 0.44750. Iteration 1 RMS(Cart)= 0.08895296 RMS(Int)= 0.10793032 Iteration 2 RMS(Cart)= 0.05942923 RMS(Int)= 0.03669726 Iteration 3 RMS(Cart)= 0.02804679 RMS(Int)= 0.01093912 Iteration 4 RMS(Cart)= 0.00138476 RMS(Int)= 0.01083867 Iteration 5 RMS(Cart)= 0.00000496 RMS(Int)= 0.01083867 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.01083867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05149 0.00175 0.00837 -0.00538 0.00299 2.05448 R2 2.05502 0.00115 0.00989 -0.00910 0.00079 2.05581 R3 2.48731 0.03567 -0.10320 0.20140 0.09820 2.58551 R4 2.07169 0.00287 0.01416 -0.00939 0.00477 2.07646 R5 2.76585 0.00621 -0.01910 0.01529 -0.00382 2.76203 R6 2.07032 0.00237 0.01377 -0.01011 0.00366 2.07399 R7 2.51920 0.02303 -0.10217 0.17178 0.06961 2.58881 R8 2.06110 0.00161 0.01033 -0.00706 0.00327 2.06437 R9 2.05063 0.00184 0.00650 -0.00123 0.00527 2.05591 A1 1.95855 0.00022 0.00423 0.03752 0.02051 1.97906 A2 2.15906 0.00662 0.05313 0.00270 0.03464 2.19370 A3 2.10011 -0.00048 0.00291 0.02646 0.00818 2.10828 A4 2.15142 0.00190 0.03971 0.01238 0.03569 2.18711 A5 2.11348 0.00336 0.01409 0.01862 0.01656 2.13004 A6 1.87159 0.00336 0.02071 0.04922 0.05325 1.92484 A7 2.06872 -0.00571 0.00813 0.00030 -0.00239 2.06632 A8 2.04084 0.00528 -0.01088 0.04766 0.02682 2.06766 A9 2.07204 0.00613 0.04754 0.00926 0.04744 2.11948 A10 2.04680 -0.00103 -0.01253 0.04984 0.01626 2.06306 A11 2.23525 0.00674 0.06549 -0.00382 0.04075 2.27600 A12 1.87354 0.00409 0.01863 0.05295 0.05012 1.92366 D1 -1.92132 -0.03158 -0.23963 -0.33185 -0.57349 -2.49481 D2 0.59272 -0.01373 -0.12141 -0.15983 -0.28044 0.31228 D3 0.80944 -0.01246 -0.11412 -0.12291 -0.23783 0.57162 D4 -2.95970 0.00539 0.00410 0.04911 0.05522 -2.90448 D5 -1.58028 -0.01486 -0.10383 -0.13919 -0.24191 -1.82219 D6 1.08704 -0.00070 -0.00868 -0.01196 -0.02322 1.06381 D7 1.02145 0.00000 0.00708 -0.00136 0.00831 1.02976 D8 -2.59442 0.01416 0.10223 0.12587 0.22700 -2.36743 D9 2.67948 0.00238 0.07677 0.01831 0.09033 2.76982 D10 -1.05401 0.02422 0.19597 0.24799 0.44285 -0.61116 D11 -0.93732 0.01324 0.15740 0.14331 0.30182 -0.63550 D12 1.61237 0.03509 0.27661 0.37299 0.65434 2.26671 Item Value Threshold Converged? Maximum Force 0.035667 0.000450 NO RMS Force 0.013357 0.000300 NO Maximum Displacement 0.424515 0.001800 NO RMS Displacement 0.163507 0.001200 NO Predicted change in Energy=-7.113913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863054 2.954917 0.179447 2 1 0 -1.538192 2.189675 -0.521149 3 1 0 -2.919286 3.200289 0.091895 4 6 0 -1.089430 3.526557 1.152424 5 1 0 -1.438064 3.813519 2.154174 6 6 0 0.370072 3.452947 1.125628 7 1 0 0.870222 2.757764 1.811988 8 6 0 1.032519 4.008268 0.062841 9 1 0 2.084349 4.273682 0.191630 10 1 0 0.755572 4.068004 -0.987561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087183 0.000000 3 H 1.087887 1.817851 0.000000 4 C 1.368193 2.188490 2.139987 0.000000 5 H 2.194848 3.131174 2.612100 1.098815 0.000000 6 C 2.475913 2.819433 3.457212 1.461603 2.111226 7 H 3.189805 3.400987 4.185083 2.205970 2.561229 8 C 3.083422 3.202636 4.033663 2.433496 3.242742 9 H 4.161885 4.239569 5.118445 3.399146 4.058414 10 H 3.075398 3.001168 3.927179 2.876931 3.840221 6 7 8 9 10 6 C 0.000000 7 H 1.097506 0.000000 8 C 1.369939 2.156297 0.000000 9 H 2.117712 2.529362 1.092419 0.000000 10 H 2.234384 3.093113 1.087940 1.788420 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548347 -0.464065 0.109004 2 1 0 -1.411957 -1.158744 0.934101 3 1 0 -2.501239 -0.582539 -0.402325 4 6 0 -0.683349 0.535416 -0.244220 5 1 0 -0.976364 1.527637 -0.614403 6 6 0 0.706951 0.552938 0.206380 7 1 0 0.987622 1.250314 1.006011 8 6 0 1.523674 -0.485855 -0.155014 9 1 0 2.603810 -0.323378 -0.138149 10 1 0 1.304557 -1.543892 -0.282131 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3490443 5.5396119 4.6932489 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 68.2625292183 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003020 -0.000963 0.005452 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.812419115751E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0061 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 0.015856187 0.022154584 0.034932912 2 1 0.006995944 0.009353548 -0.006172294 3 1 -0.001231692 -0.004867287 0.005168135 4 6 -0.010498128 -0.045273390 -0.025506466 5 1 -0.008672464 0.015163794 -0.006956489 6 6 0.003417328 0.007193329 -0.054493544 7 1 0.004178488 0.015187871 0.013332052 8 6 0.005588270 -0.025613873 0.034480526 9 1 0.000398740 -0.007688218 -0.001587259 10 1 -0.016032672 0.014389642 0.006802427 ------------------------------------------------------------------- Cartesian Forces: Max 0.054493544 RMS 0.019373721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047483784 RMS 0.012945235 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= -5.28D-02 DEPred=-7.11D-02 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 1.4270D+00 3.4590D+00 Trust test= 7.42D-01 RLast= 1.15D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00240 0.00322 0.00396 Eigenvalues --- 0.00427 0.02352 0.14253 0.15571 0.15947 Eigenvalues --- 0.16000 0.16071 0.16190 0.22104 0.22325 Eigenvalues --- 0.28216 0.31102 0.36480 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37317 0.64517 RFO step: Lambda=-4.43500363D-02 EMin= 2.35688158D-03 Quartic linear search produced a step of 0.68645. Iteration 1 RMS(Cart)= 0.10269758 RMS(Int)= 0.11754371 Iteration 2 RMS(Cart)= 0.06858984 RMS(Int)= 0.04453201 Iteration 3 RMS(Cart)= 0.03912362 RMS(Int)= 0.00922042 Iteration 4 RMS(Cart)= 0.00253096 RMS(Int)= 0.00879511 Iteration 5 RMS(Cart)= 0.00000842 RMS(Int)= 0.00879511 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00879511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 -0.00052 0.00205 -0.00387 -0.00182 2.05266 R2 2.05581 -0.00032 0.00054 -0.00238 -0.00184 2.05397 R3 2.58551 -0.04748 0.06741 -0.16548 -0.09807 2.48743 R4 2.07646 0.00037 0.00328 -0.00253 0.00074 2.07720 R5 2.76203 -0.00259 -0.00262 0.02201 0.01939 2.78141 R6 2.07399 0.00062 0.00251 -0.00138 0.00113 2.07512 R7 2.58881 -0.04332 0.04778 -0.15139 -0.10361 2.48520 R8 2.06437 -0.00167 0.00224 -0.00864 -0.00639 2.05798 R9 2.05591 -0.00170 0.00362 -0.00947 -0.00585 2.05006 A1 1.97906 0.00338 0.01408 0.01870 0.02106 2.00011 A2 2.19370 -0.00466 0.02378 -0.04468 -0.03262 2.16107 A3 2.10828 0.00150 0.00561 0.01925 0.01315 2.12143 A4 2.18711 -0.00396 0.02450 -0.02868 -0.01976 2.16735 A5 2.13004 -0.00140 0.01136 0.00583 0.00191 2.13195 A6 1.92484 0.00723 0.03655 0.03497 0.05639 1.98123 A7 2.06632 -0.00179 -0.00164 -0.00340 -0.01735 2.04897 A8 2.06766 0.00277 0.01841 0.02507 0.03126 2.09892 A9 2.11948 0.00047 0.03257 -0.00544 0.01501 2.13449 A10 2.06306 0.00447 0.01116 0.04745 0.04131 2.10436 A11 2.27600 -0.00992 0.02797 -0.07862 -0.06796 2.20804 A12 1.92366 0.00671 0.03441 0.03002 0.04712 1.97078 D1 -2.49481 -0.01478 -0.39367 -0.10890 -0.50019 -2.99500 D2 0.31228 -0.00607 -0.19251 -0.05450 -0.24904 0.06324 D3 0.57162 -0.01075 -0.16325 -0.22560 -0.38683 0.18479 D4 -2.90448 -0.00205 0.03791 -0.17121 -0.13568 -3.04016 D5 -1.82219 -0.00676 -0.16606 -0.06032 -0.22734 -2.04953 D6 1.06381 -0.00055 -0.01594 0.00723 -0.01371 1.05010 D7 1.02976 -0.00093 0.00570 -0.02358 -0.01288 1.01688 D8 -2.36743 0.00528 0.15582 0.04396 0.20075 -2.16667 D9 2.76982 0.00445 0.06201 0.15617 0.21605 2.98587 D10 -0.61116 0.01287 0.30399 0.15583 0.45767 -0.15349 D11 -0.63550 0.01054 0.20719 0.22637 0.43570 -0.19979 D12 2.26671 0.01896 0.44917 0.22603 0.67732 2.94403 Item Value Threshold Converged? Maximum Force 0.047484 0.000450 NO RMS Force 0.012945 0.000300 NO Maximum Displacement 0.491443 0.001800 NO RMS Displacement 0.186638 0.001200 NO Predicted change in Energy=-3.802917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838805 2.917328 0.198563 2 1 0 -1.444042 2.333884 -0.628258 3 1 0 -2.917884 3.047014 0.186218 4 6 0 -1.089450 3.468879 1.129632 5 1 0 -1.484282 3.946333 2.037599 6 6 0 0.380604 3.407592 1.090136 7 1 0 0.886715 2.882893 1.911343 8 6 0 1.038473 3.925558 0.076018 9 1 0 2.123512 4.013621 0.106588 10 1 0 0.609868 4.302520 -0.846523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086222 0.000000 3 H 1.086914 1.828698 0.000000 4 C 1.316294 2.122292 2.100279 0.000000 5 H 2.136958 3.115831 2.508307 1.099208 0.000000 6 C 2.441524 2.726730 3.439057 1.471861 2.160029 7 H 3.219202 3.490474 4.180666 2.204468 2.601628 8 C 3.051275 3.031883 4.054226 2.417998 3.195704 9 H 4.112211 4.011104 5.133844 3.415625 4.092616 10 H 3.001160 2.853369 3.884313 2.736389 3.581967 6 7 8 9 10 6 C 0.000000 7 H 1.098106 0.000000 8 C 1.315111 2.116270 0.000000 9 H 2.091021 2.462794 1.089036 0.000000 10 H 2.145718 3.114131 1.084844 1.811906 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530082 -0.442039 0.134490 2 1 0 -1.264592 -1.261872 0.795751 3 1 0 -2.543184 -0.486232 -0.256732 4 6 0 -0.698365 0.516765 -0.214180 5 1 0 -0.992583 1.416694 -0.772591 6 6 0 0.711981 0.521782 0.206857 7 1 0 1.046957 1.353100 0.841318 8 6 0 1.509167 -0.466722 -0.135006 9 1 0 2.580996 -0.402062 0.046658 10 1 0 1.216202 -1.398348 -0.607371 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8292687 5.6349904 4.8102968 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 68.8078939619 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001399 -0.005418 -0.000057 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.509658752655E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014739826 -0.003705874 -0.014763355 2 1 0.001382238 0.001361099 -0.002325785 3 1 -0.000738436 -0.003310150 0.001897070 4 6 0.021271508 -0.000164229 0.018948508 5 1 -0.003249558 0.003690226 -0.002284643 6 6 -0.021861383 -0.011085172 0.010937848 7 1 0.000201783 0.004308989 0.004045110 8 6 0.022605032 0.008756244 -0.015555342 9 1 -0.000103275 -0.003409120 -0.001977145 10 1 -0.004768083 0.003557990 0.001077733 ------------------------------------------------------------------- Cartesian Forces: Max 0.022605032 RMS 0.009918513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025067129 RMS 0.006247935 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= -3.03D-02 DEPred=-3.80D-02 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 2.4000D+00 3.6907D+00 Trust test= 7.96D-01 RLast= 1.23D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00240 0.00240 0.00246 Eigenvalues --- 0.00309 0.02299 0.14425 0.15964 0.16000 Eigenvalues --- 0.16003 0.16079 0.16238 0.22003 0.22242 Eigenvalues --- 0.28280 0.32158 0.36512 0.37227 0.37230 Eigenvalues --- 0.37230 0.37232 0.37372 0.73358 RFO step: Lambda=-7.94324046D-03 EMin= 2.36042050D-03 Quartic linear search produced a step of 0.13578. Iteration 1 RMS(Cart)= 0.09658028 RMS(Int)= 0.04316235 Iteration 2 RMS(Cart)= 0.04495567 RMS(Int)= 0.00455570 Iteration 3 RMS(Cart)= 0.00290301 RMS(Int)= 0.00366115 Iteration 4 RMS(Cart)= 0.00000838 RMS(Int)= 0.00366115 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00366115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05266 0.00154 -0.00025 0.00435 0.00410 2.05676 R2 2.05397 0.00032 -0.00025 0.00052 0.00027 2.05424 R3 2.48743 0.02114 -0.01332 0.04574 0.03242 2.51985 R4 2.07720 0.00088 0.00010 0.00222 0.00232 2.07953 R5 2.78141 -0.00397 0.00263 -0.04352 -0.04088 2.74053 R6 2.07512 0.00106 0.00015 0.00279 0.00294 2.07806 R7 2.48520 0.02507 -0.01407 0.07320 0.05914 2.54434 R8 2.05798 -0.00043 -0.00087 -0.00004 -0.00090 2.05707 R9 2.05006 0.00220 -0.00079 0.00810 0.00730 2.05736 A1 2.00011 0.00024 0.00286 0.00894 0.00096 2.00107 A2 2.16107 -0.00117 -0.00443 -0.00581 -0.02080 2.14028 A3 2.12143 0.00096 0.00179 0.00576 -0.00302 2.11841 A4 2.16735 -0.00337 -0.00268 -0.01837 -0.02238 2.14497 A5 2.13195 0.00076 0.00026 -0.00453 -0.00558 2.12638 A6 1.98123 0.00272 0.00766 0.02371 0.03008 2.01131 A7 2.04897 -0.00307 -0.00236 -0.00556 -0.00886 2.04010 A8 2.09892 0.00444 0.00424 0.01183 0.01513 2.11405 A9 2.13449 -0.00133 0.00204 -0.00724 -0.00614 2.12835 A10 2.10436 0.00322 0.00561 0.01474 0.01502 2.11938 A11 2.20804 -0.00560 -0.00923 -0.03466 -0.04921 2.15883 A12 1.97078 0.00238 0.00640 0.02029 0.02129 1.99207 D1 -2.99500 -0.00308 -0.06792 -0.00521 -0.07357 -3.06857 D2 0.06324 -0.00122 -0.03382 0.00867 -0.02677 0.03647 D3 0.18479 -0.00430 -0.05253 -0.30416 -0.35505 -0.17026 D4 -3.04016 -0.00244 -0.01842 -0.29027 -0.30826 2.93477 D5 -2.04953 -0.00189 -0.03087 -0.07018 -0.10159 -2.15112 D6 1.05010 -0.00078 -0.00186 -0.09570 -0.09836 0.95175 D7 1.01688 -0.00048 -0.00175 -0.05938 -0.06034 0.95654 D8 -2.16667 0.00064 0.02726 -0.08490 -0.05711 -2.22378 D9 2.98587 0.00288 0.02934 0.27557 0.30439 -2.99293 D10 -0.15349 0.00279 0.06214 0.05768 0.12006 -0.03342 D11 -0.19979 0.00402 0.05916 0.24883 0.30775 0.10796 D12 2.94403 0.00392 0.09197 0.03094 0.12343 3.06747 Item Value Threshold Converged? Maximum Force 0.025067 0.000450 NO RMS Force 0.006248 0.000300 NO Maximum Displacement 0.422632 0.001800 NO RMS Displacement 0.135390 0.001200 NO Predicted change in Energy=-6.132224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824033 2.981640 0.154482 2 1 0 -1.383319 2.477297 -0.703427 3 1 0 -2.897469 2.845231 0.258495 4 6 0 -1.089902 3.491667 1.143932 5 1 0 -1.532116 3.942860 2.044951 6 6 0 0.359486 3.447448 1.122171 7 1 0 0.855064 2.960643 1.974629 8 6 0 1.055299 3.940962 0.080493 9 1 0 2.129774 3.789974 -0.007044 10 1 0 0.591925 4.367899 -0.807365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088392 0.000000 3 H 1.087056 1.831206 0.000000 4 C 1.333449 2.127856 2.114042 0.000000 5 H 2.140801 3.118268 2.502079 1.100438 0.000000 6 C 2.433343 2.703954 3.422916 1.450226 2.162201 7 H 3.238972 3.523629 4.127946 2.180582 2.582310 8 C 3.035841 2.950204 4.105689 2.436115 3.248664 9 H 4.038822 3.814432 5.122130 3.432207 4.200416 10 H 2.946815 2.736196 3.953535 2.721008 3.581608 6 7 8 9 10 6 C 0.000000 7 H 1.099664 0.000000 8 C 1.346404 2.142165 0.000000 9 H 2.127526 2.497939 1.088557 0.000000 10 H 2.150434 3.128754 1.088707 1.827428 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503487 -0.492428 0.106036 2 1 0 -1.164813 -1.348081 0.687204 3 1 0 -2.581689 -0.424285 -0.014495 4 6 0 -0.704674 0.530494 -0.199926 5 1 0 -1.058889 1.427941 -0.729157 6 6 0 0.692957 0.551752 0.186509 7 1 0 1.029116 1.407287 0.790097 8 6 0 1.521834 -0.456512 -0.143902 9 1 0 2.532477 -0.514862 0.256289 10 1 0 1.204021 -1.347839 -0.682246 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0227019 5.7233222 4.7929691 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 68.7291211823 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.006729 -0.001997 -0.005850 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.502880408039E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 0.001007374 -0.012825823 0.008723546 2 1 0.000031467 0.004107852 -0.002897910 3 1 -0.001124971 0.006588558 -0.003347082 4 6 -0.007463900 0.002963973 0.002126341 5 1 -0.002103855 -0.000778943 -0.000257440 6 6 0.017360730 0.008880069 -0.019684966 7 1 0.000095170 0.001397518 0.000974389 8 6 -0.006545029 -0.018061583 0.009170581 9 1 0.000018578 0.005120580 0.003118025 10 1 -0.001275564 0.002607801 0.002074517 ------------------------------------------------------------------- Cartesian Forces: Max 0.019684966 RMS 0.007459614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018931960 RMS 0.004572315 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= -6.78D-04 DEPred=-6.13D-03 R= 1.11D-01 Trust test= 1.11D-01 RLast= 6.95D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00243 0.00253 0.00376 Eigenvalues --- 0.01317 0.02379 0.14321 0.14938 0.15998 Eigenvalues --- 0.16001 0.16066 0.16145 0.21781 0.22163 Eigenvalues --- 0.28862 0.34607 0.36572 0.37174 0.37229 Eigenvalues --- 0.37230 0.37231 0.37482 0.67080 RFO step: Lambda=-5.46115455D-03 EMin= 2.27068621D-03 Quartic linear search produced a step of -0.46087. Iteration 1 RMS(Cart)= 0.09465089 RMS(Int)= 0.01796259 Iteration 2 RMS(Cart)= 0.01972465 RMS(Int)= 0.00669669 Iteration 3 RMS(Cart)= 0.00041331 RMS(Int)= 0.00668385 Iteration 4 RMS(Cart)= 0.00000281 RMS(Int)= 0.00668385 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00668385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 0.00039 -0.00189 0.00405 0.00216 2.05892 R2 2.05424 -0.00004 -0.00012 -0.00138 -0.00150 2.05273 R3 2.51985 -0.00098 -0.01494 0.03677 0.02183 2.54169 R4 2.07953 0.00032 -0.00107 0.00094 -0.00013 2.07940 R5 2.74053 0.00972 0.01884 -0.00628 0.01256 2.75309 R6 2.07806 0.00018 -0.00136 0.00201 0.00065 2.07871 R7 2.54434 -0.01893 -0.02725 0.03610 0.00885 2.55318 R8 2.05707 -0.00094 0.00042 -0.00764 -0.00722 2.04985 R9 2.05736 -0.00013 -0.00336 0.00482 0.00146 2.05882 A1 2.00107 -0.00006 -0.00044 0.03166 0.01202 2.01310 A2 2.14028 0.00080 0.00958 -0.01215 -0.02149 2.11879 A3 2.11841 0.00139 0.00139 0.03754 0.02002 2.13842 A4 2.14497 -0.00234 0.01032 -0.04928 -0.03967 2.10530 A5 2.12638 0.00024 0.00257 -0.00034 0.00150 2.12787 A6 2.01131 0.00214 -0.01387 0.05256 0.03793 2.04924 A7 2.04010 -0.00138 0.00409 -0.02268 -0.01998 2.02012 A8 2.11405 0.00275 -0.00697 0.04122 0.03285 2.14691 A9 2.12835 -0.00131 0.00283 -0.01511 -0.01367 2.11468 A10 2.11938 0.00132 -0.00692 0.06153 0.04355 2.16293 A11 2.15883 -0.00166 0.02268 -0.08245 -0.07084 2.08799 A12 1.99207 0.00142 -0.00981 0.05367 0.03271 2.02478 D1 -3.06857 -0.00516 0.03391 -0.26974 -0.23377 2.98084 D2 0.03647 -0.00350 0.01234 -0.16702 -0.15401 -0.11754 D3 -0.17026 0.00570 0.16363 0.02634 0.18930 0.01904 D4 2.93477 0.00736 0.14207 0.12907 0.26907 -3.07934 D5 -2.15112 -0.00260 0.04682 -0.22753 -0.18136 -2.33248 D6 0.95175 -0.00082 0.04533 -0.12944 -0.08487 0.86687 D7 0.95654 -0.00115 0.02781 -0.13410 -0.10554 0.85100 D8 -2.22378 0.00063 0.02632 -0.03602 -0.00905 -2.23283 D9 -2.99293 -0.00604 -0.14028 -0.09579 -0.23549 3.05477 D10 -0.03342 0.00173 -0.05533 0.13913 0.08317 0.04974 D11 0.10796 -0.00415 -0.14184 0.00722 -0.13398 -0.02602 D12 3.06747 0.00361 -0.05689 0.24215 0.18467 -3.03105 Item Value Threshold Converged? Maximum Force 0.018932 0.000450 NO RMS Force 0.004572 0.000300 NO Maximum Displacement 0.227613 0.001800 NO RMS Displacement 0.105261 0.001200 NO Predicted change in Energy=-5.494823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836124 2.909983 0.191144 2 1 0 -1.395332 2.566703 -0.744241 3 1 0 -2.920965 2.964527 0.201467 4 6 0 -1.077137 3.417667 1.178681 5 1 0 -1.542221 3.897690 2.052803 6 6 0 0.378312 3.405253 1.115528 7 1 0 0.893272 3.068591 2.027390 8 6 0 1.072140 3.840268 0.040913 9 1 0 2.154063 3.910422 0.006668 10 1 0 0.538698 4.264518 -0.809037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089534 0.000000 3 H 1.086260 1.838527 0.000000 4 C 1.345002 2.126738 2.135411 0.000000 5 H 2.127844 3.101058 2.489814 1.100371 0.000000 6 C 2.450205 2.703279 3.451807 1.456871 2.193040 7 H 3.293411 3.629261 4.230039 2.173632 2.572873 8 C 3.057123 2.885629 4.091160 2.468299 3.299376 9 H 4.117827 3.868805 5.166098 3.472330 4.224849 10 H 2.911169 2.574343 3.831495 2.697981 3.557375 6 7 8 9 10 6 C 0.000000 7 H 1.100008 0.000000 8 C 1.351086 2.138590 0.000000 9 H 2.153615 2.526181 1.084736 0.000000 10 H 2.113767 3.098593 1.089478 1.843953 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522245 -0.475946 0.136896 2 1 0 -1.130337 -1.401939 0.556456 3 1 0 -2.565262 -0.507089 -0.164942 4 6 0 -0.712103 0.553939 -0.166480 5 1 0 -1.093653 1.421402 -0.725714 6 6 0 0.703319 0.548083 0.178515 7 1 0 1.086548 1.470352 0.639572 8 6 0 1.525385 -0.486347 -0.103610 9 1 0 2.595129 -0.475911 0.075807 10 1 0 1.141441 -1.345184 -0.653109 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9556440 5.6815755 4.7008025 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 68.5995612158 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001929 -0.002614 0.001293 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.494578235532E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 0.012446834 0.016909609 0.005736060 2 1 -0.000381120 -0.004872293 0.001482226 3 1 -0.000260761 -0.003086036 0.002298326 4 6 -0.012331909 -0.005340629 -0.015224248 5 1 0.001669200 -0.002954011 0.002302200 6 6 0.017810414 0.007964283 -0.014309397 7 1 0.000398171 -0.001562983 -0.000349708 8 6 -0.022259790 -0.000092289 0.020840360 9 1 0.000822679 -0.003410143 0.000573514 10 1 0.002086281 -0.003555508 -0.003349332 ------------------------------------------------------------------- Cartesian Forces: Max 0.022259790 RMS 0.009133642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026577800 RMS 0.006095004 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= -8.30D-04 DEPred=-5.49D-03 R= 1.51D-01 Trust test= 1.51D-01 RLast= 6.06D-01 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00238 0.00244 0.00246 0.00313 Eigenvalues --- 0.01663 0.04498 0.14399 0.15345 0.15995 Eigenvalues --- 0.16001 0.16025 0.16148 0.21943 0.22266 Eigenvalues --- 0.27294 0.31281 0.36439 0.37176 0.37229 Eigenvalues --- 0.37230 0.37232 0.37347 0.67188 RFO step: Lambda=-3.03536004D-03 EMin= 2.26084945D-03 Quartic linear search produced a step of -0.44770. Iteration 1 RMS(Cart)= 0.09268043 RMS(Int)= 0.00698708 Iteration 2 RMS(Cart)= 0.00767486 RMS(Int)= 0.00216629 Iteration 3 RMS(Cart)= 0.00002178 RMS(Int)= 0.00216623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00216623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00011 -0.00097 0.00117 0.00020 2.05912 R2 2.05273 0.00013 0.00067 0.00108 0.00175 2.05448 R3 2.54169 -0.01703 -0.00977 -0.00291 -0.01268 2.52900 R4 2.07940 -0.00017 0.00006 0.00130 0.00136 2.08076 R5 2.75309 -0.00128 -0.00562 0.02762 0.02200 2.77509 R6 2.07871 0.00037 -0.00029 0.00154 0.00125 2.07996 R7 2.55318 -0.02658 -0.00396 -0.06302 -0.06698 2.48620 R8 2.04985 0.00058 0.00323 0.00100 0.00423 2.05408 R9 2.05882 0.00021 -0.00065 0.00017 -0.00048 2.05833 A1 2.01310 0.00000 -0.00538 -0.01075 -0.00912 2.00398 A2 2.11879 0.00219 0.00962 0.01416 0.03080 2.14959 A3 2.13842 -0.00108 -0.00896 -0.00696 -0.00890 2.12952 A4 2.10530 0.00260 0.01776 0.00624 0.02431 2.12961 A5 2.12787 -0.00147 -0.00067 0.00021 -0.00012 2.12775 A6 2.04924 -0.00108 -0.01698 -0.00836 -0.02497 2.02427 A7 2.02012 0.00280 0.00895 -0.00073 0.00861 2.02873 A8 2.14691 -0.00514 -0.01471 -0.00699 -0.02131 2.12560 A9 2.11468 0.00242 0.00612 0.00750 0.01402 2.12870 A10 2.16293 -0.00412 -0.01950 -0.01753 -0.03582 2.12712 A11 2.08799 0.00537 0.03172 0.02910 0.06203 2.15002 A12 2.02478 -0.00052 -0.01464 -0.00639 -0.01982 2.00496 D1 2.98084 0.00513 0.10466 0.02729 0.13142 3.11226 D2 -0.11754 0.00364 0.06895 0.08104 0.15043 0.03289 D3 0.01904 -0.00256 -0.08475 0.05287 -0.03233 -0.01329 D4 -3.07934 -0.00405 -0.12046 0.10662 -0.01331 -3.09265 D5 -2.33248 0.00041 0.08119 -0.20962 -0.12798 -2.46045 D6 0.86687 -0.00147 0.03800 -0.20563 -0.16706 0.69981 D7 0.85100 -0.00113 0.04725 -0.15785 -0.11118 0.73983 D8 -2.23283 -0.00300 0.00405 -0.15386 -0.15026 -2.38309 D9 3.05477 0.00359 0.10543 -0.04799 0.05752 3.11229 D10 0.04974 -0.00304 -0.03723 -0.09464 -0.13185 -0.08210 D11 -0.02602 0.00163 0.05998 -0.04349 0.01647 -0.00956 D12 -3.03105 -0.00501 -0.08268 -0.09015 -0.17290 3.07923 Item Value Threshold Converged? Maximum Force 0.026578 0.000450 NO RMS Force 0.006095 0.000300 NO Maximum Displacement 0.307453 0.001800 NO RMS Displacement 0.092358 0.001200 NO Predicted change in Energy=-3.425955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813888 2.985695 0.155970 2 1 0 -1.380368 2.632153 -0.779117 3 1 0 -2.900755 2.991955 0.181500 4 6 0 -1.077482 3.399903 1.193834 5 1 0 -1.535769 3.779083 2.120436 6 6 0 0.389090 3.447478 1.135224 7 1 0 0.922687 3.144140 2.048860 8 6 0 1.026897 3.851073 0.057624 9 1 0 2.111551 3.912320 0.021757 10 1 0 0.522746 4.101821 -0.874773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089642 0.000000 3 H 1.087185 1.834072 0.000000 4 C 1.338291 2.138624 2.124986 0.000000 5 H 2.136806 3.122020 2.498445 1.101089 0.000000 6 C 2.454647 2.731381 3.455456 1.468514 2.187622 7 H 3.331212 3.682886 4.257805 2.190242 2.540134 8 C 2.971298 2.825036 4.022422 2.433709 3.290537 9 H 4.035556 3.804435 5.098608 3.436024 4.210125 10 H 2.787118 2.406432 3.750716 2.707868 3.648688 6 7 8 9 10 6 C 0.000000 7 H 1.100668 0.000000 8 C 1.315640 2.115569 0.000000 9 H 2.103035 2.472376 1.086973 0.000000 10 H 2.118045 3.102375 1.089223 1.834115 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491109 -0.486292 0.103479 2 1 0 -1.120013 -1.414720 0.536640 3 1 0 -2.550115 -0.488714 -0.142432 4 6 0 -0.711083 0.575881 -0.129692 5 1 0 -1.100435 1.495546 -0.593394 6 6 0 0.730930 0.555779 0.147300 7 1 0 1.158492 1.478560 0.568174 8 6 0 1.472192 -0.499293 -0.113972 9 1 0 2.544219 -0.506321 0.065529 10 1 0 1.062271 -1.440800 -0.477202 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6007858 5.9322950 4.7769979 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 68.8522172228 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000742 -0.003303 0.005581 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.471691537576E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 0.003552606 0.002626474 0.006432560 2 1 0.000708299 0.000420803 0.000264389 3 1 0.000202462 -0.000890175 0.000801906 4 6 0.001323032 0.001263123 -0.007890211 5 1 -0.000002339 -0.002391289 0.000129412 6 6 -0.018824982 -0.007961590 0.020842239 7 1 -0.000354380 0.001191951 0.000406680 8 6 0.013694131 0.003286788 -0.020867149 9 1 0.000201639 0.000514855 -0.000119154 10 1 -0.000500468 0.001939060 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.020867149 RMS 0.007363053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025444728 RMS 0.004880455 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 7 8 DE= -2.29D-03 DEPred=-3.43D-03 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 4.0363D+00 1.2901D+00 Trust test= 6.68D-01 RLast= 4.30D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00237 0.00237 0.00243 0.00277 Eigenvalues --- 0.01746 0.03593 0.14527 0.15122 0.15987 Eigenvalues --- 0.16003 0.16056 0.16149 0.21888 0.22281 Eigenvalues --- 0.30681 0.36232 0.37154 0.37224 0.37228 Eigenvalues --- 0.37230 0.37248 0.40283 0.72607 RFO step: Lambda=-3.10028248D-03 EMin= 2.05531156D-03 Quartic linear search produced a step of -0.22827. Iteration 1 RMS(Cart)= 0.07160547 RMS(Int)= 0.02615409 Iteration 2 RMS(Cart)= 0.03391718 RMS(Int)= 0.00365111 Iteration 3 RMS(Cart)= 0.00097202 RMS(Int)= 0.00354408 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00354408 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00354408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 -0.00008 -0.00005 -0.00028 -0.00032 2.05880 R2 2.05448 -0.00019 -0.00040 0.00046 0.00006 2.05454 R3 2.52900 -0.00894 0.00290 -0.03558 -0.03269 2.49632 R4 2.08076 -0.00071 -0.00031 -0.00114 -0.00145 2.07931 R5 2.77509 -0.00582 -0.00502 -0.00396 -0.00898 2.76611 R6 2.07996 -0.00016 -0.00028 0.00006 -0.00022 2.07974 R7 2.48620 0.02544 0.01529 0.02221 0.03750 2.52370 R8 2.05408 0.00023 -0.00097 0.00282 0.00186 2.05594 R9 2.05833 0.00068 0.00011 0.00091 0.00102 2.05935 A1 2.00398 0.00085 0.00208 -0.00307 -0.00272 2.00126 A2 2.14959 -0.00082 -0.00703 0.01247 0.00371 2.15330 A3 2.12952 -0.00002 0.00203 -0.00717 -0.00687 2.12265 A4 2.12961 -0.00049 -0.00555 0.01880 0.00208 2.13169 A5 2.12775 0.00021 0.00003 0.00374 -0.00710 2.12066 A6 2.02427 0.00038 0.00570 -0.00844 -0.01362 2.01066 A7 2.02873 -0.00110 -0.00196 0.00361 0.00119 2.02992 A8 2.12560 0.00162 0.00486 -0.00932 -0.00490 2.12070 A9 2.12870 -0.00052 -0.00320 0.00683 0.00317 2.13187 A10 2.12712 0.00041 0.00818 -0.01947 -0.01485 2.11227 A11 2.15002 -0.00019 -0.01416 0.03772 0.02000 2.17002 A12 2.00496 -0.00014 0.00452 -0.01219 -0.01125 1.99371 D1 3.11226 0.00075 -0.03000 0.19917 0.16918 -3.00174 D2 0.03289 -0.00125 -0.03434 -0.08336 -0.11787 -0.08498 D3 -0.01329 0.00002 0.00738 0.02197 0.02953 0.01625 D4 -3.09265 -0.00197 0.00304 -0.26055 -0.25753 2.93301 D5 -2.46045 0.00027 0.02921 -0.02953 -0.00150 -2.46195 D6 0.69981 0.00002 0.03814 -0.09629 -0.05930 0.64051 D7 0.73983 -0.00158 0.02538 -0.29689 -0.27037 0.46946 D8 -2.38309 -0.00183 0.03430 -0.36365 -0.32818 -2.71127 D9 3.11229 -0.00026 -0.01313 -0.00949 -0.02242 3.08987 D10 -0.08210 0.00175 0.03010 0.13659 0.16651 0.08440 D11 -0.00956 -0.00051 -0.00376 -0.08002 -0.08360 -0.09316 D12 3.07923 0.00150 0.03947 0.06605 0.10533 -3.09862 Item Value Threshold Converged? Maximum Force 0.025445 0.000450 NO RMS Force 0.004880 0.000300 NO Maximum Displacement 0.245024 0.001800 NO RMS Displacement 0.099011 0.001200 NO Predicted change in Energy=-2.342875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809807 3.051861 0.149453 2 1 0 -1.369967 2.750596 -0.800667 3 1 0 -2.876879 2.862294 0.235803 4 6 0 -1.098495 3.486646 1.174160 5 1 0 -1.545357 3.663024 2.164065 6 6 0 0.364832 3.496963 1.140084 7 1 0 0.876412 3.220204 2.074377 8 6 0 1.034883 3.782297 0.020652 9 1 0 2.121570 3.834574 0.015480 10 1 0 0.567517 4.097163 -0.912092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089471 0.000000 3 H 1.087215 1.832357 0.000000 4 C 1.320994 2.124949 2.105464 0.000000 5 H 2.121819 3.106915 2.476351 1.100321 0.000000 6 C 2.430744 2.707970 3.424795 1.463760 2.173691 7 H 3.308994 3.678672 4.194717 2.186696 2.463554 8 C 2.939793 2.742677 4.024249 2.443214 3.356499 9 H 4.010774 3.745923 5.096898 3.439828 4.253493 10 H 2.805566 2.362097 3.834896 2.738755 3.757054 6 7 8 9 10 6 C 0.000000 7 H 1.100551 0.000000 8 C 1.335482 2.135146 0.000000 9 H 2.113018 2.483330 1.087956 0.000000 10 H 2.147731 3.127854 1.089763 1.828777 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460512 -0.513508 0.083193 2 1 0 -1.044117 -1.457295 0.433661 3 1 0 -2.546877 -0.478185 0.058712 4 6 0 -0.727013 0.556581 -0.165637 5 1 0 -1.176907 1.534445 -0.393854 6 6 0 0.709320 0.581625 0.115278 7 1 0 1.110738 1.522927 0.520281 8 6 0 1.475318 -0.496793 -0.068496 9 1 0 2.549829 -0.456182 0.097111 10 1 0 1.124656 -1.433143 -0.501935 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4068708 6.0372536 4.7924286 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 68.9132832852 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000285 -0.000597 -0.009351 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.485819322396E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 -0.011792281 -0.009814340 -0.011418278 2 1 -0.000192931 0.002342687 -0.001376262 3 1 -0.000994742 0.004355818 -0.001718413 4 6 0.015639596 -0.008118859 0.018738756 5 1 -0.001874298 0.005108164 -0.001530006 6 6 -0.003334356 0.002236019 -0.007862298 7 1 0.000169658 0.001595054 -0.000110513 8 6 0.004114211 0.008851687 0.006410443 9 1 -0.000235137 -0.003217730 -0.001180777 10 1 -0.001499719 -0.003338500 0.000047347 ------------------------------------------------------------------- Cartesian Forces: Max 0.018738756 RMS 0.006662793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019272627 RMS 0.004299970 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 7 9 8 DE= 1.41D-03 DEPred=-2.34D-03 R=-6.03D-01 Trust test=-6.03D-01 RLast= 5.87D-01 DXMaxT set to 1.20D+00 ITU= -1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63791. Iteration 1 RMS(Cart)= 0.06279296 RMS(Int)= 0.00426502 Iteration 2 RMS(Cart)= 0.00473692 RMS(Int)= 0.00085220 Iteration 3 RMS(Cart)= 0.00001120 RMS(Int)= 0.00085213 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05880 0.00047 0.00021 0.00000 0.00021 2.05901 R2 2.05454 0.00008 -0.00004 0.00000 -0.00004 2.05450 R3 2.49632 0.01927 0.02085 0.00000 0.02085 2.51717 R4 2.07931 0.00020 0.00093 0.00000 0.00093 2.08023 R5 2.76611 -0.00068 0.00573 0.00000 0.00573 2.77184 R6 2.07974 -0.00042 0.00014 0.00000 0.00014 2.07988 R7 2.52370 -0.00274 -0.02392 0.00000 -0.02392 2.49978 R8 2.05594 -0.00038 -0.00118 0.00000 -0.00118 2.05475 R9 2.05935 -0.00036 -0.00065 0.00000 -0.00065 2.05870 A1 2.00126 -0.00022 0.00174 0.00000 0.00232 2.00358 A2 2.15330 0.00012 -0.00237 0.00000 -0.00178 2.15152 A3 2.12265 0.00073 0.00438 0.00000 0.00497 2.12762 A4 2.13169 -0.00308 -0.00133 0.00000 0.00121 2.13291 A5 2.12066 0.00462 0.00453 0.00000 0.00706 2.12772 A6 2.01066 -0.00030 0.00869 0.00000 0.01122 2.02187 A7 2.02992 -0.00167 -0.00076 0.00000 -0.00065 2.02928 A8 2.12070 0.00418 0.00313 0.00000 0.00324 2.12394 A9 2.13187 -0.00247 -0.00202 0.00000 -0.00191 2.12997 A10 2.11227 0.00189 0.00947 0.00000 0.01054 2.12281 A11 2.17002 -0.00227 -0.01276 0.00000 -0.01169 2.15833 A12 1.99371 0.00098 0.00718 0.00000 0.00824 2.00195 D1 -3.00174 -0.00572 -0.10792 0.00000 -0.10803 -3.10977 D2 -0.08498 0.00110 0.07519 0.00000 0.07532 -0.00967 D3 0.01625 0.00077 -0.01884 0.00000 -0.01896 -0.00271 D4 2.93301 0.00759 0.16428 0.00000 0.16439 3.09739 D5 -2.46195 -0.00376 0.00095 0.00000 0.00113 -2.46082 D6 0.64051 -0.00278 0.03783 0.00000 0.03799 0.67850 D7 0.46946 0.00222 0.17247 0.00000 0.17231 0.64177 D8 -2.71127 0.00320 0.20935 0.00000 0.20918 -2.50209 D9 3.08987 0.00239 0.01430 0.00000 0.01429 3.10416 D10 0.08440 -0.00328 -0.10622 0.00000 -0.10621 -0.02181 D11 -0.09316 0.00347 0.05333 0.00000 0.05333 -0.03983 D12 -3.09862 -0.00220 -0.06719 0.00000 -0.06718 3.11738 Item Value Threshold Converged? Maximum Force 0.019273 0.000450 NO RMS Force 0.004300 0.000300 NO Maximum Displacement 0.155894 0.001800 NO RMS Displacement 0.063513 0.001200 NO Predicted change in Energy=-6.895702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812921 3.008693 0.152766 2 1 0 -1.378178 2.673436 -0.788396 3 1 0 -2.897092 2.944790 0.202600 4 6 0 -1.084398 3.430454 1.185079 5 1 0 -1.540677 3.737707 2.138594 6 6 0 0.381195 3.465163 1.137014 7 1 0 0.905902 3.171697 2.058935 8 6 0 1.032308 3.827004 0.043859 9 1 0 2.117800 3.885413 0.019747 10 1 0 0.540770 4.101264 -0.888881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089580 0.000000 3 H 1.087196 1.833796 0.000000 4 C 1.332028 2.134007 2.118253 0.000000 5 H 2.132860 3.118710 2.493322 1.100811 0.000000 6 C 2.447704 2.725698 3.448346 1.466792 2.184270 7 H 3.324462 3.684098 4.237951 2.189035 2.512461 8 C 2.962570 2.798895 4.030346 2.437228 3.319057 9 H 4.029503 3.787327 5.105619 3.437886 4.230341 10 H 2.796176 2.393982 3.787831 2.718910 3.691910 6 7 8 9 10 6 C 0.000000 7 H 1.100626 0.000000 8 C 1.322824 2.122719 0.000000 9 H 2.107295 2.477171 1.087329 0.000000 10 H 2.129399 3.112400 1.089419 1.832817 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481421 -0.496192 0.096205 2 1 0 -1.095355 -1.431793 0.499677 3 1 0 -2.555442 -0.480832 -0.071834 4 6 0 -0.716344 0.567883 -0.141913 5 1 0 -1.129828 1.514478 -0.522406 6 6 0 0.723864 0.565120 0.136066 7 1 0 1.141650 1.494936 0.551125 8 6 0 1.474781 -0.498475 -0.097930 9 1 0 2.548025 -0.488230 0.076216 10 1 0 1.085676 -1.438574 -0.487344 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5566790 5.9613796 4.7758160 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 68.8614729972 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000166 -0.000226 -0.003250 Ang= -0.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000387 0.000380 0.006099 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.465211555720E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-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 -0.001886382 -0.001597596 0.000375207 2 1 0.000555405 0.001172000 -0.000274951 3 1 0.000034765 0.001015735 -0.000154333 4 6 0.006217133 -0.002199649 0.001922242 5 1 -0.000472838 0.000219784 -0.000799499 6 6 -0.013376545 -0.003725952 0.009908502 7 1 -0.000217359 0.001353063 0.000219388 8 6 0.009910209 0.004668515 -0.010722933 9 1 0.000035109 -0.000827805 -0.000517883 10 1 -0.000799497 -0.000078095 0.000044259 ------------------------------------------------------------------- Cartesian Forces: Max 0.013376545 RMS 0.004422190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014783519 RMS 0.002808576 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 7 9 8 10 ITU= 0 -1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00237 0.00238 0.00243 0.01555 Eigenvalues --- 0.01746 0.03947 0.14539 0.15538 0.15992 Eigenvalues --- 0.16004 0.16062 0.16156 0.21959 0.22635 Eigenvalues --- 0.31639 0.35904 0.36761 0.37183 0.37227 Eigenvalues --- 0.37230 0.37271 0.37424 0.72206 RFO step: Lambda=-2.16230269D-03 EMin= 1.67318474D-03 Quartic linear search produced a step of -0.00081. Iteration 1 RMS(Cart)= 0.13893276 RMS(Int)= 0.01568825 Iteration 2 RMS(Cart)= 0.02240341 RMS(Int)= 0.00233620 Iteration 3 RMS(Cart)= 0.00046381 RMS(Int)= 0.00232155 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00232155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 0.00010 0.00000 -0.00023 -0.00023 2.05878 R2 2.05450 -0.00010 0.00000 -0.00090 -0.00090 2.05361 R3 2.51717 0.00056 0.00001 -0.03353 -0.03352 2.48365 R4 2.08023 -0.00044 0.00000 -0.00267 -0.00267 2.07756 R5 2.77184 -0.00438 0.00000 -0.02196 -0.02195 2.74988 R6 2.07988 -0.00028 0.00000 -0.00111 -0.00111 2.07877 R7 2.49978 0.01478 -0.00001 0.05797 0.05795 2.55773 R8 2.05475 0.00000 0.00000 0.00001 0.00001 2.05477 R9 2.05870 0.00030 0.00000 0.00124 0.00124 2.05995 A1 2.00358 0.00058 0.00000 0.00721 0.00511 2.00869 A2 2.15152 -0.00070 0.00000 -0.00448 -0.00657 2.14495 A3 2.12762 0.00017 0.00000 0.00068 -0.00141 2.12621 A4 2.13291 -0.00115 0.00000 -0.00382 -0.00400 2.12891 A5 2.12772 0.00093 0.00000 0.00012 -0.00005 2.12767 A6 2.02187 0.00026 0.00000 0.00490 0.00473 2.02660 A7 2.02928 -0.00122 0.00000 -0.00441 -0.00455 2.02473 A8 2.12394 0.00229 0.00000 0.00757 0.00744 2.13138 A9 2.12997 -0.00106 0.00000 -0.00322 -0.00336 2.12661 A10 2.12281 0.00086 0.00000 0.00179 -0.00553 2.11728 A11 2.15833 -0.00119 -0.00001 -0.00180 -0.00912 2.14921 A12 2.00195 0.00034 0.00000 0.00292 -0.00455 1.99740 D1 -3.10977 -0.00153 -0.00005 -0.08236 -0.08229 3.09112 D2 -0.00967 -0.00047 0.00003 -0.04587 -0.04580 -0.05547 D3 -0.00271 0.00034 -0.00001 0.04432 0.04428 0.04157 D4 3.09739 0.00140 0.00008 0.08081 0.08077 -3.10503 D5 -2.46082 -0.00122 0.00000 -0.23025 -0.23030 -2.69112 D6 0.67850 -0.00104 0.00002 -0.26039 -0.26041 0.41809 D7 0.64177 -0.00026 0.00008 -0.19614 -0.19602 0.44575 D8 -2.50209 -0.00007 0.00010 -0.22628 -0.22613 -2.72823 D9 3.10416 0.00072 0.00001 0.19251 0.19187 -2.98715 D10 -0.02181 -0.00013 -0.00005 -0.04589 -0.04529 -0.06711 D11 -0.03983 0.00092 0.00002 0.16063 0.16001 0.12018 D12 3.11738 0.00007 -0.00003 -0.07777 -0.07716 3.04022 Item Value Threshold Converged? Maximum Force 0.014784 0.000450 NO RMS Force 0.002809 0.000300 NO Maximum Displacement 0.459513 0.001800 NO RMS Displacement 0.154413 0.001200 NO Predicted change in Energy=-1.417093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781515 3.039369 0.153816 2 1 0 -1.333688 2.916600 -0.831730 3 1 0 -2.864268 2.951028 0.182213 4 6 0 -1.085021 3.370073 1.218189 5 1 0 -1.559348 3.535494 2.196110 6 6 0 0.360303 3.532559 1.171622 7 1 0 0.894569 3.371896 2.119690 8 6 0 1.014912 3.825530 0.023755 9 1 0 2.100785 3.804621 -0.028628 10 1 0 0.517979 3.898453 -0.943720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089460 0.000000 3 H 1.086722 1.836285 0.000000 4 C 1.314290 2.114153 2.101087 0.000000 5 H 2.113401 3.098672 2.469858 1.099400 0.000000 6 C 2.422096 2.694890 3.422714 1.455175 2.175924 7 H 3.337163 3.726030 4.249682 2.175197 2.460550 8 C 2.907743 2.659687 3.979687 2.458421 3.380838 9 H 3.961206 3.637192 5.042304 3.448586 4.291673 10 H 2.688919 2.098869 3.688488 2.742745 3.782270 6 7 8 9 10 6 C 0.000000 7 H 1.100038 0.000000 8 C 1.353493 2.147838 0.000000 9 H 2.131641 2.501495 1.087337 0.000000 10 H 2.152536 3.131064 1.090077 1.830703 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435853 -0.524588 0.079278 2 1 0 -0.974856 -1.490571 0.282457 3 1 0 -2.512470 -0.549338 -0.066489 4 6 0 -0.740088 0.578951 -0.080316 5 1 0 -1.217431 1.537080 -0.330937 6 6 0 0.707013 0.604394 0.070630 7 1 0 1.145435 1.572511 0.354568 8 6 0 1.466890 -0.504095 -0.089935 9 1 0 2.524426 -0.505738 0.162884 10 1 0 1.047126 -1.491911 -0.280425 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9059676 6.1984348 4.7919899 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 68.9993366117 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.001750 -0.002550 -0.007759 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.492870590508E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 -0.019892266 -0.001395693 -0.022619782 2 1 -0.003140503 -0.004072439 -0.001283361 3 1 -0.000179156 -0.002422296 0.000018023 4 6 0.014524427 0.008079539 0.021707114 5 1 -0.000623362 -0.000722428 0.000721543 6 6 0.015095764 0.005799528 -0.020965126 7 1 0.001057548 0.001756074 -0.000398760 8 6 -0.008273137 -0.019237265 0.020763390 9 1 -0.000192494 0.006163617 0.001605958 10 1 0.001623180 0.006051362 0.000451001 ------------------------------------------------------------------- Cartesian Forces: Max 0.022619782 RMS 0.010562955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033629588 RMS 0.008862932 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 7 9 8 11 10 DE= 2.77D-03 DEPred=-1.42D-03 R=-1.95D+00 Trust test=-1.95D+00 RLast= 5.51D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79800. Iteration 1 RMS(Cart)= 0.12016234 RMS(Int)= 0.00759375 Iteration 2 RMS(Cart)= 0.01151012 RMS(Int)= 0.00037450 Iteration 3 RMS(Cart)= 0.00005883 RMS(Int)= 0.00037275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05878 0.00033 0.00018 0.00000 0.00018 2.05896 R2 2.05361 0.00038 0.00071 0.00000 0.00071 2.05432 R3 2.48365 0.03363 0.02675 0.00000 0.02675 2.51040 R4 2.07756 0.00080 0.00213 0.00000 0.00213 2.07969 R5 2.74988 0.00926 0.01752 0.00000 0.01752 2.76740 R6 2.07877 -0.00009 0.00089 0.00000 0.00089 2.07966 R7 2.55773 -0.02418 -0.04625 0.00000 -0.04625 2.51148 R8 2.05477 -0.00039 -0.00001 0.00000 -0.00001 2.05476 R9 2.05995 -0.00074 -0.00099 0.00000 -0.00099 2.05895 A1 2.00869 -0.00318 -0.00408 0.00000 -0.00374 2.00495 A2 2.14495 0.00554 0.00524 0.00000 0.00558 2.15053 A3 2.12621 -0.00198 0.00112 0.00000 0.00146 2.12767 A4 2.12891 -0.00802 0.00319 0.00000 0.00322 2.13213 A5 2.12767 0.01517 0.00004 0.00000 0.00007 2.12774 A6 2.02660 -0.00716 -0.00377 0.00000 -0.00375 2.02286 A7 2.02473 -0.00446 0.00363 0.00000 0.00365 2.02838 A8 2.13138 0.01192 -0.00594 0.00000 -0.00591 2.12546 A9 2.12661 -0.00738 0.00268 0.00000 0.00270 2.12931 A10 2.11728 -0.00096 0.00441 0.00000 0.00560 2.12288 A11 2.14921 0.00405 0.00728 0.00000 0.00847 2.15768 A12 1.99740 -0.00118 0.00363 0.00000 0.00482 2.00222 D1 3.09112 0.00353 0.06567 0.00000 0.06566 -3.12640 D2 -0.05547 0.00220 0.03655 0.00000 0.03656 -0.01891 D3 0.04157 -0.00148 -0.03534 0.00000 -0.03534 0.00622 D4 -3.10503 -0.00281 -0.06445 0.00000 -0.06445 3.11371 D5 -2.69112 0.00030 0.18378 0.00000 0.18378 -2.50734 D6 0.41809 0.00296 0.20781 0.00000 0.20782 0.62591 D7 0.44575 -0.00096 0.15642 0.00000 0.15641 0.60216 D8 -2.72823 0.00170 0.18046 0.00000 0.18045 -2.54778 D9 -2.98715 -0.00713 -0.15311 0.00000 -0.15310 -3.14025 D10 -0.06711 0.00357 0.03614 0.00000 0.03613 -0.03098 D11 0.12018 -0.00423 -0.12769 0.00000 -0.12767 -0.00749 D12 3.04022 0.00647 0.06157 0.00000 0.06156 3.10178 Item Value Threshold Converged? Maximum Force 0.033630 0.000450 NO RMS Force 0.008863 0.000300 NO Maximum Displacement 0.368037 0.001800 NO RMS Displacement 0.123019 0.001200 NO Predicted change in Energy=-4.547095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805811 3.015293 0.152952 2 1 0 -1.366162 2.721843 -0.799796 3 1 0 -2.889858 2.946686 0.196787 4 6 0 -1.085146 3.418584 1.193511 5 1 0 -1.546617 3.697777 2.152809 6 6 0 0.377302 3.478311 1.145767 7 1 0 0.905356 3.211055 2.073586 8 6 0 1.027900 3.826341 0.040375 9 1 0 2.113900 3.868703 0.007264 10 1 0 0.533844 4.061029 -0.901938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089556 0.000000 3 H 1.087100 1.834498 0.000000 4 C 1.328445 2.130185 2.114979 0.000000 5 H 2.128942 3.114945 2.488866 1.100526 0.000000 6 C 2.442550 2.719765 3.443476 1.464446 2.182605 7 H 3.328301 3.695328 4.242160 2.186252 2.501070 8 C 2.949642 2.767189 4.018344 2.441505 3.332723 9 H 4.014183 3.751995 5.091526 3.441465 4.246406 10 H 2.771342 2.326773 3.764398 2.724842 3.713724 6 7 8 9 10 6 C 0.000000 7 H 1.100507 0.000000 8 C 1.329019 2.127802 0.000000 9 H 2.112904 2.482492 1.087331 0.000000 10 H 2.134750 3.116764 1.089552 1.833089 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471372 -0.502401 0.093423 2 1 0 -1.068213 -1.446704 0.457957 3 1 0 -2.546123 -0.496672 -0.069869 4 6 0 -0.721553 0.571271 -0.129659 5 1 0 -1.149297 1.521040 -0.484808 6 6 0 0.720949 0.574125 0.122890 7 1 0 1.144561 1.512377 0.511930 8 6 0 1.472129 -0.500005 -0.096804 9 1 0 2.542805 -0.495592 0.092720 10 1 0 1.075347 -1.452388 -0.447024 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3957308 6.0153902 4.7791542 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 68.8896638101 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000424 -0.000723 -0.001525 Ang= 0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001330 0.001850 0.006238 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.462860778225E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 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 -0.005351944 -0.001812454 -0.004210584 2 1 -0.000171371 0.000042488 -0.000340826 3 1 -0.000016298 0.000334322 -0.000035029 4 6 0.007982036 0.000227031 0.005667010 5 1 -0.000514201 0.000054280 -0.000478954 6 6 -0.007407588 -0.001362003 0.003353906 7 1 0.000037901 0.001425107 0.000096080 8 6 0.005868686 -0.000676895 -0.004436158 9 1 -0.000096443 0.000560608 0.000064148 10 1 -0.000330778 0.001207516 0.000320407 ------------------------------------------------------------------- Cartesian Forces: Max 0.007982036 RMS 0.003016006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007033526 RMS 0.002055950 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 7 9 8 11 10 12 ITU= 0 -1 0 -1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00237 0.00242 0.00467 0.01723 Eigenvalues --- 0.03787 0.03995 0.14497 0.15537 0.15982 Eigenvalues --- 0.16011 0.16066 0.16255 0.21984 0.23106 Eigenvalues --- 0.31207 0.36331 0.37175 0.37217 0.37229 Eigenvalues --- 0.37230 0.37291 0.60025 0.71487 RFO step: Lambda=-9.13762095D-04 EMin= 1.78365474D-03 Quartic linear search produced a step of 0.06713. Iteration 1 RMS(Cart)= 0.06533090 RMS(Int)= 0.00898554 Iteration 2 RMS(Cart)= 0.01107067 RMS(Int)= 0.00104622 Iteration 3 RMS(Cart)= 0.00010678 RMS(Int)= 0.00104090 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00104090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05896 0.00022 0.00000 0.00080 0.00080 2.05976 R2 2.05432 -0.00001 -0.00001 -0.00038 -0.00040 2.05392 R3 2.51040 0.00703 -0.00045 0.00409 0.00363 2.51403 R4 2.07969 -0.00019 -0.00004 -0.00117 -0.00120 2.07849 R5 2.76740 -0.00186 -0.00030 -0.01542 -0.01571 2.75169 R6 2.07966 -0.00025 -0.00002 -0.00063 -0.00065 2.07901 R7 2.51148 0.00632 0.00079 0.02265 0.02343 2.53491 R8 2.05476 -0.00008 0.00000 -0.00082 -0.00082 2.05394 R9 2.05895 0.00013 0.00002 0.00103 0.00104 2.06000 A1 2.00495 -0.00014 0.00009 0.00232 0.00018 2.00513 A2 2.15053 0.00042 -0.00007 -0.00207 -0.00435 2.14618 A3 2.12767 -0.00029 0.00000 -0.00117 -0.00338 2.12430 A4 2.13213 -0.00237 -0.00005 -0.01417 -0.01570 2.11642 A5 2.12774 0.00344 0.00000 0.01308 0.01157 2.13931 A6 2.02286 -0.00105 0.00007 0.00398 0.00252 2.02538 A7 2.02838 -0.00170 -0.00006 -0.00758 -0.00967 2.01871 A8 2.12546 0.00387 0.00010 0.01860 0.01669 2.14216 A9 2.12931 -0.00216 -0.00004 -0.01014 -0.01219 2.11712 A10 2.12288 0.00031 0.00000 0.00477 0.00413 2.12701 A11 2.15768 -0.00036 -0.00004 -0.00929 -0.00998 2.14770 A12 2.00222 0.00010 0.00002 0.00634 0.00571 2.00794 D1 -3.12640 -0.00041 -0.00112 0.08550 0.08456 -3.04184 D2 -0.01891 0.00013 -0.00062 0.19173 0.19069 0.17178 D3 0.00622 0.00002 0.00060 -0.04625 -0.04523 -0.03901 D4 3.11371 0.00056 0.00110 0.05998 0.06090 -3.10858 D5 -2.50734 -0.00081 -0.00312 -0.26292 -0.26635 -2.77368 D6 0.62591 -0.00007 -0.00353 -0.14601 -0.14978 0.47613 D7 0.60216 -0.00034 -0.00266 -0.16331 -0.16573 0.43643 D8 -2.54778 0.00040 -0.00307 -0.04640 -0.04916 -2.59694 D9 -3.14025 -0.00088 0.00260 -0.06903 -0.06629 3.07664 D10 -0.03098 0.00069 -0.00062 0.00360 0.00309 -0.02788 D11 -0.00749 -0.00009 0.00217 0.05467 0.05673 0.04923 D12 3.10178 0.00148 -0.00105 0.12729 0.12611 -3.05529 Item Value Threshold Converged? Maximum Force 0.007034 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.230894 0.001800 NO RMS Displacement 0.074309 0.001200 NO Predicted change in Energy=-5.515658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814670 3.063677 0.136800 2 1 0 -1.388570 2.730676 -0.809562 3 1 0 -2.899530 3.023137 0.189383 4 6 0 -1.073118 3.351907 1.203056 5 1 0 -1.535411 3.595799 2.170815 6 6 0 0.378492 3.450711 1.144924 7 1 0 0.902883 3.333239 2.104912 8 6 0 1.038338 3.789580 0.027258 9 1 0 2.117663 3.917017 0.014365 10 1 0 0.538632 3.989879 -0.920635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089977 0.000000 3 H 1.086890 1.834781 0.000000 4 C 1.330367 2.129805 2.114569 0.000000 5 H 2.120934 3.106871 2.472820 1.099889 0.000000 6 C 2.444601 2.731479 3.441121 1.456130 2.176357 7 H 3.366188 3.756062 4.268930 2.172159 2.453275 8 C 2.945944 2.776946 4.015037 2.456075 3.355081 9 H 4.025720 3.792088 5.099204 3.451583 4.254223 10 H 2.741176 2.304786 3.740012 2.741315 3.743530 6 7 8 9 10 6 C 0.000000 7 H 1.100165 0.000000 8 C 1.341419 2.131488 0.000000 9 H 2.126104 2.487343 1.086899 0.000000 10 H 2.140766 3.117337 1.090104 1.836538 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468807 -0.511649 0.055813 2 1 0 -1.084211 -1.443027 0.471350 3 1 0 -2.540635 -0.499252 -0.124084 4 6 0 -0.724177 0.582391 -0.080124 5 1 0 -1.163005 1.533451 -0.415788 6 6 0 0.718555 0.578205 0.116910 7 1 0 1.172538 1.556376 0.334729 8 6 0 1.474111 -0.512977 -0.077670 9 1 0 2.556630 -0.485558 0.015872 10 1 0 1.060590 -1.477810 -0.371653 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2281099 6.0431070 4.7415458 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 68.8473303504 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001405 -0.000330 0.000391 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.471166636100E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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 -0.003838384 -0.012115112 -0.000774412 2 1 -0.000603300 0.004574639 -0.001690725 3 1 -0.000213496 0.001316062 -0.000483577 4 6 0.002298490 0.007536587 -0.000239157 5 1 -0.000160648 -0.000748395 0.000630416 6 6 0.005850117 0.006387990 -0.005354014 7 1 0.001319171 -0.002796257 -0.000805228 8 6 -0.005374189 -0.002034490 0.008796876 9 1 0.000041023 -0.000851919 0.000164463 10 1 0.000681217 -0.001269104 -0.000244643 ------------------------------------------------------------------- Cartesian Forces: Max 0.012115112 RMS 0.003994131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010600784 RMS 0.002755474 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 7 9 8 11 10 13 12 DE= 8.31D-04 DEPred=-5.52D-04 R=-1.51D+00 Trust test=-1.51D+00 RLast= 4.45D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73913. Iteration 1 RMS(Cart)= 0.05504185 RMS(Int)= 0.00247472 Iteration 2 RMS(Cart)= 0.00278353 RMS(Int)= 0.00019991 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00019987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05976 -0.00017 -0.00059 0.00000 -0.00059 2.05917 R2 2.05392 0.00014 0.00029 0.00000 0.00029 2.05422 R3 2.51403 0.00631 -0.00269 0.00000 -0.00269 2.51134 R4 2.07849 0.00046 0.00089 0.00000 0.00089 2.07938 R5 2.75169 0.00237 0.01161 0.00000 0.01161 2.76330 R6 2.07901 0.00022 0.00048 0.00000 0.00048 2.07949 R7 2.53491 -0.01060 -0.01732 0.00000 -0.01732 2.51760 R8 2.05394 -0.00006 0.00060 0.00000 0.00060 2.05454 R9 2.06000 -0.00033 -0.00077 0.00000 -0.00077 2.05923 A1 2.00513 -0.00057 -0.00013 0.00000 0.00029 2.00542 A2 2.14618 0.00138 0.00321 0.00000 0.00364 2.14982 A3 2.12430 -0.00021 0.00250 0.00000 0.00292 2.12722 A4 2.11642 -0.00174 0.01161 0.00000 0.01190 2.12832 A5 2.13931 0.00349 -0.00855 0.00000 -0.00826 2.13105 A6 2.02538 -0.00161 -0.00186 0.00000 -0.00157 2.02380 A7 2.01871 0.00046 0.00715 0.00000 0.00753 2.02625 A8 2.14216 0.00139 -0.01234 0.00000 -0.01195 2.13021 A9 2.11712 -0.00161 0.00901 0.00000 0.00940 2.12652 A10 2.12701 -0.00079 -0.00305 0.00000 -0.00293 2.12408 A11 2.14770 0.00091 0.00737 0.00000 0.00750 2.15519 A12 2.00794 -0.00007 -0.00422 0.00000 -0.00410 2.00383 D1 -3.04184 -0.00299 -0.06250 0.00000 -0.06255 -3.10439 D2 0.17178 -0.00540 -0.14095 0.00000 -0.14089 0.03089 D3 -0.03901 0.00246 0.03343 0.00000 0.03337 -0.00564 D4 -3.10858 0.00005 -0.04501 0.00000 -0.04497 3.12964 D5 -2.77368 0.00234 0.19686 0.00000 0.19693 -2.57675 D6 0.47613 -0.00008 0.11070 0.00000 0.11075 0.58688 D7 0.43643 0.00006 0.12250 0.00000 0.12245 0.55889 D8 -2.59694 -0.00236 0.03634 0.00000 0.03627 -2.56067 D9 3.07664 0.00204 0.04900 0.00000 0.04898 3.12562 D10 -0.02788 0.00019 -0.00229 0.00000 -0.00230 -0.03019 D11 0.04923 -0.00065 -0.04193 0.00000 -0.04191 0.00732 D12 -3.05529 -0.00250 -0.09321 0.00000 -0.09320 3.13470 Item Value Threshold Converged? Maximum Force 0.010601 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.171115 0.001800 NO RMS Displacement 0.054956 0.001200 NO Predicted change in Energy=-1.130836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808600 3.027816 0.148344 2 1 0 -1.371248 2.724151 -0.802383 3 1 0 -2.892970 2.966550 0.193697 4 6 0 -1.082240 3.401347 1.196663 5 1 0 -1.543845 3.671264 2.158358 6 6 0 0.377462 3.471312 1.145395 7 1 0 0.906240 3.242689 2.082968 8 6 0 1.030215 3.816782 0.036582 9 1 0 2.115173 3.881153 0.008906 10 1 0 0.534522 4.042559 -0.907214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089666 0.000000 3 H 1.087046 1.834822 0.000000 4 C 1.328946 2.130330 2.115120 0.000000 5 H 2.127035 3.113327 2.485287 1.100360 0.000000 6 C 2.443290 2.722145 3.443289 1.462276 2.181168 7 H 3.340554 3.712289 4.252011 2.182834 2.488429 8 C 2.948530 2.768525 4.017332 2.445575 3.338995 9 H 4.017913 3.761911 5.094324 3.444478 4.248836 10 H 2.762993 2.319730 3.757327 2.729720 3.722257 6 7 8 9 10 6 C 0.000000 7 H 1.100418 0.000000 8 C 1.332254 2.129001 0.000000 9 H 2.116416 2.484127 1.087218 0.000000 10 H 2.136397 3.117555 1.089696 1.834061 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470887 -0.504922 0.083850 2 1 0 -1.071439 -1.445582 0.461966 3 1 0 -2.544920 -0.498127 -0.083704 4 6 0 -0.722359 0.574676 -0.116833 5 1 0 -1.152991 1.524822 -0.466933 6 6 0 0.720438 0.575068 0.121053 7 1 0 1.153836 1.525818 0.466249 8 6 0 1.472400 -0.503866 -0.091914 9 1 0 2.546993 -0.492919 0.072927 10 1 0 1.070966 -1.459747 -0.427441 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3494254 6.0233655 4.7680319 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 68.8771557204 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000450 -0.000142 0.000151 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000959 0.000192 -0.000239 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.461667820578E-01 A.U. after 8 cycles NFock= 7 Conv=0.95D-08 -V/T= 1.0034 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 -0.004785395 -0.004423646 -0.003174748 2 1 -0.000374696 0.001215626 -0.000694583 3 1 -0.000061134 0.000578905 -0.000144896 4 6 0.006485664 0.002113703 0.003849933 5 1 -0.000403496 -0.000146314 -0.000195179 6 6 -0.003856046 0.000636168 0.001212311 7 1 0.000298437 0.000340949 -0.000239067 8 6 0.002870920 -0.001066873 -0.000868977 9 1 -0.000083334 0.000181691 0.000082572 10 1 -0.000090920 0.000569791 0.000172635 ------------------------------------------------------------------- Cartesian Forces: Max 0.006485664 RMS 0.002191917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006759295 RMS 0.001630882 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 13 12 14 ITU= 0 -1 0 -1 0 -1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00239 0.00247 0.01523 0.02555 Eigenvalues --- 0.03513 0.04334 0.14462 0.14993 0.15910 Eigenvalues --- 0.15997 0.16057 0.16218 0.19023 0.22039 Eigenvalues --- 0.30570 0.36325 0.37173 0.37222 0.37230 Eigenvalues --- 0.37232 0.37285 0.62563 0.71510 RFO step: Lambda=-8.32032725D-04 EMin= 2.15167142D-03 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.08346063 RMS(Int)= 0.00375202 Iteration 2 RMS(Cart)= 0.00516112 RMS(Int)= 0.00026561 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00026549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00012 0.00000 0.00143 0.00143 2.06060 R2 2.05422 0.00002 0.00000 -0.00016 -0.00016 2.05406 R3 2.51134 0.00676 0.00000 0.02881 0.02881 2.54015 R4 2.07938 -0.00004 0.00000 -0.00039 -0.00039 2.07899 R5 2.76330 -0.00084 0.00000 -0.01818 -0.01818 2.74512 R6 2.07949 -0.00013 0.00000 -0.00036 -0.00036 2.07912 R7 2.51760 0.00175 0.00000 0.00693 0.00692 2.52452 R8 2.05454 -0.00007 0.00000 -0.00119 -0.00119 2.05335 R9 2.05923 0.00001 0.00000 0.00118 0.00118 2.06041 A1 2.00542 -0.00024 0.00000 0.00232 0.00149 2.00692 A2 2.14982 0.00061 0.00000 0.00206 0.00124 2.15106 A3 2.12722 -0.00031 0.00000 -0.00171 -0.00253 2.12469 A4 2.12832 -0.00220 0.00000 -0.02630 -0.02647 2.10185 A5 2.13105 0.00343 0.00000 0.02484 0.02466 2.15571 A6 2.02380 -0.00123 0.00000 0.00129 0.00110 2.02491 A7 2.02625 -0.00113 0.00000 -0.01107 -0.01107 2.01518 A8 2.13021 0.00316 0.00000 0.02930 0.02930 2.15950 A9 2.12652 -0.00202 0.00000 -0.01828 -0.01827 2.10824 A10 2.12408 0.00000 0.00000 0.00507 0.00496 2.12904 A11 2.15519 -0.00005 0.00000 -0.01458 -0.01469 2.14051 A12 2.00383 0.00006 0.00000 0.00983 0.00971 2.01355 D1 -3.10439 -0.00107 -0.00001 -0.04847 -0.04860 3.13019 D2 0.03089 -0.00133 -0.00001 -0.08489 -0.08474 -0.05385 D3 -0.00564 0.00065 0.00000 0.03088 0.03073 0.02509 D4 3.12964 0.00040 0.00000 -0.00554 -0.00541 3.12423 D5 -2.57675 0.00002 0.00002 -0.12777 -0.12761 -2.70435 D6 0.58688 -0.00007 0.00001 -0.12523 -0.12507 0.46180 D7 0.55889 -0.00022 0.00001 -0.16224 -0.16238 0.39651 D8 -2.56067 -0.00031 0.00000 -0.15971 -0.15985 -2.72052 D9 3.12562 -0.00012 0.00000 0.02803 0.02804 -3.12952 D10 -0.03019 0.00057 0.00000 0.05715 0.05715 0.02696 D11 0.00732 -0.00023 0.00000 0.03058 0.03057 0.03789 D12 3.13470 0.00046 -0.00001 0.05969 0.05968 -3.08881 Item Value Threshold Converged? Maximum Force 0.006759 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.246492 0.001800 NO RMS Displacement 0.084062 0.001200 NO Predicted change in Energy=-4.615761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827568 3.031225 0.142811 2 1 0 -1.418065 2.852662 -0.851895 3 1 0 -2.907610 2.935157 0.218764 4 6 0 -1.073232 3.384569 1.197787 5 1 0 -1.536914 3.563736 2.179231 6 6 0 0.373541 3.504120 1.145188 7 1 0 0.894189 3.373127 2.105532 8 6 0 1.054879 3.781950 0.030169 9 1 0 2.139037 3.854004 0.021011 10 1 0 0.566450 3.965071 -0.927279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090421 0.000000 3 H 1.086963 1.836263 0.000000 4 C 1.344191 2.145468 2.127299 0.000000 5 H 2.124866 3.115682 2.473328 1.100152 0.000000 6 C 2.464401 2.760903 3.456578 1.452656 2.173163 7 H 3.373001 3.789957 4.266778 2.166766 2.439678 8 C 2.980735 2.785151 4.056347 2.459695 3.373941 9 H 4.052870 3.797054 5.133423 3.453091 4.272562 10 H 2.783610 2.276277 3.800425 2.746169 3.773011 6 7 8 9 10 6 C 0.000000 7 H 1.100225 0.000000 8 C 1.335919 2.121342 0.000000 9 H 2.122067 2.475099 1.086588 0.000000 10 H 2.131855 3.107370 1.090322 1.839733 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490069 -0.508399 0.073461 2 1 0 -1.090199 -1.494166 0.313011 3 1 0 -2.568670 -0.469312 -0.055312 4 6 0 -0.718121 0.579193 -0.094143 5 1 0 -1.170351 1.550012 -0.345801 6 6 0 0.723031 0.575685 0.088285 7 1 0 1.169799 1.548075 0.343924 8 6 0 1.487470 -0.509195 -0.064504 9 1 0 2.562681 -0.482072 0.089960 10 1 0 1.082878 -1.476244 -0.364374 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4291903 5.9553205 4.6790646 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 68.7479102470 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000933 0.000247 0.000713 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.462165353540E-01 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0034 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 0.008784512 0.006915505 0.009378155 2 1 -0.000307697 -0.001251643 0.000904998 3 1 0.000183633 -0.000495051 0.000423660 4 6 -0.011115998 -0.005990139 -0.010672478 5 1 -0.000184894 0.000324783 0.000236169 6 6 0.004424880 0.001908556 -0.002154536 7 1 0.000694233 -0.000931163 0.000035377 8 6 -0.003918779 -0.000051904 0.001963079 9 1 0.000101898 0.000409869 0.000217392 10 1 0.001338211 -0.000838813 -0.000331817 ------------------------------------------------------------------- Cartesian Forces: Max 0.011115998 RMS 0.004245321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014621946 RMS 0.002712317 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 9 8 11 10 13 12 15 14 DE= 4.98D-05 DEPred=-4.62D-04 R=-1.08D-01 Trust test=-1.08D-01 RLast= 3.27D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 0 -1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53213. Iteration 1 RMS(Cart)= 0.04477404 RMS(Int)= 0.00107944 Iteration 2 RMS(Cart)= 0.00145374 RMS(Int)= 0.00006603 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00006602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06060 -0.00074 -0.00076 0.00000 -0.00076 2.05984 R2 2.05406 -0.00011 0.00008 0.00000 0.00008 2.05415 R3 2.54015 -0.01462 -0.01533 0.00000 -0.01533 2.52482 R4 2.07899 0.00034 0.00021 0.00000 0.00021 2.07919 R5 2.74512 0.00268 0.00967 0.00000 0.00967 2.75480 R6 2.07912 0.00047 0.00019 0.00000 0.00019 2.07932 R7 2.52452 -0.00291 -0.00368 0.00000 -0.00368 2.52084 R8 2.05335 0.00013 0.00063 0.00000 0.00063 2.05399 R9 2.06041 -0.00045 -0.00063 0.00000 -0.00063 2.05978 A1 2.00692 0.00006 -0.00079 0.00000 -0.00059 2.00633 A2 2.15106 0.00054 -0.00066 0.00000 -0.00045 2.15061 A3 2.12469 -0.00054 0.00135 0.00000 0.00155 2.12624 A4 2.10185 0.00026 0.01409 0.00000 0.01413 2.11598 A5 2.15571 -0.00055 -0.01312 0.00000 -0.01308 2.14263 A6 2.02491 0.00030 -0.00059 0.00000 -0.00054 2.02436 A7 2.01518 0.00067 0.00589 0.00000 0.00589 2.02107 A8 2.15950 -0.00042 -0.01559 0.00000 -0.01559 2.14391 A9 2.10824 -0.00024 0.00972 0.00000 0.00972 2.11797 A10 2.12904 -0.00102 -0.00264 0.00000 -0.00261 2.12643 A11 2.14051 0.00177 0.00782 0.00000 0.00784 2.14835 A12 2.01355 -0.00075 -0.00517 0.00000 -0.00514 2.00841 D1 3.13019 0.00089 0.02586 0.00000 0.02590 -3.12709 D2 -0.05385 0.00147 0.04509 0.00000 0.04506 -0.00879 D3 0.02509 -0.00081 -0.01635 0.00000 -0.01632 0.00877 D4 3.12423 -0.00023 0.00288 0.00000 0.00284 3.12708 D5 -2.70435 -0.00014 0.06790 0.00000 0.06787 -2.63649 D6 0.46180 -0.00037 0.06655 0.00000 0.06652 0.52832 D7 0.39651 0.00041 0.08641 0.00000 0.08644 0.48295 D8 -2.72052 0.00018 0.08506 0.00000 0.08510 -2.63543 D9 -3.12952 -0.00025 -0.01492 0.00000 -0.01492 3.13874 D10 0.02696 -0.00071 -0.03041 0.00000 -0.03041 -0.00345 D11 0.03789 -0.00050 -0.01627 0.00000 -0.01627 0.02163 D12 -3.08881 -0.00096 -0.03176 0.00000 -0.03176 -3.12057 Item Value Threshold Converged? Maximum Force 0.014622 0.000450 NO RMS Force 0.002712 0.000300 NO Maximum Displacement 0.131278 0.001800 NO RMS Displacement 0.044754 0.001200 NO Predicted change in Energy=-1.865952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817229 3.029657 0.145780 2 1 0 -1.391343 2.784382 -0.827155 3 1 0 -2.899848 2.952244 0.205183 4 6 0 -1.078129 3.393457 1.197677 5 1 0 -1.541540 3.621027 2.169293 6 6 0 0.375732 3.486815 1.145893 7 1 0 0.901461 3.303657 2.094989 8 6 0 1.041263 3.800344 0.033131 9 1 0 2.125905 3.867961 0.013590 10 1 0 0.548437 4.006078 -0.917065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090019 0.000000 3 H 1.087007 1.835616 0.000000 4 C 1.336079 2.137526 2.120937 0.000000 5 H 2.126107 3.114681 2.479920 1.100262 0.000000 6 C 2.453223 2.740235 3.449656 1.457775 2.177451 7 H 3.356452 3.750403 4.259673 2.175318 2.464650 8 C 2.962706 2.773056 4.035001 2.452253 3.356519 9 H 4.033427 3.775186 5.112087 3.448629 4.261242 10 H 2.771175 2.294203 3.776330 2.737362 3.747249 6 7 8 9 10 6 C 0.000000 7 H 1.100328 0.000000 8 C 1.333969 2.125442 0.000000 9 H 2.119077 2.479904 1.086923 0.000000 10 H 2.134305 3.112955 1.089989 1.836736 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479445 -0.506873 0.078913 2 1 0 -1.077958 -1.470516 0.392507 3 1 0 -2.555900 -0.485288 -0.070634 4 6 0 -0.720577 0.577123 -0.105963 5 1 0 -1.162378 1.537793 -0.410105 6 6 0 0.721754 0.575858 0.105668 7 1 0 1.162028 1.537424 0.409430 8 6 0 1.479035 -0.506638 -0.079263 9 1 0 2.553940 -0.488552 0.080909 10 1 0 1.075661 -1.467688 -0.398243 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3769305 5.9950956 4.7259098 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 68.8179867234 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000530 0.000069 0.000290 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000406 -0.000171 -0.000424 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.459736538876E-01 A.U. after 8 cycles NFock= 7 Conv=0.65D-08 -V/T= 1.0034 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 0.001710521 0.000978695 0.002789117 2 1 -0.000436967 0.000035807 0.000111458 3 1 0.000043471 0.000086514 0.000148446 4 6 -0.001789249 -0.001693690 -0.003044552 5 1 -0.000290723 0.000071248 -0.000005536 6 6 -0.000043233 0.001152476 -0.000457744 7 1 0.000456625 -0.000259432 -0.000132820 8 6 -0.000278276 -0.000627596 0.000539760 9 1 0.000001204 0.000292673 0.000148112 10 1 0.000626626 -0.000036695 -0.000096239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044552 RMS 0.001007215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003428854 RMS 0.000848257 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 9 8 11 10 13 12 15 14 16 ITU= 0 -1 0 -1 0 -1 0 -1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00238 0.00331 0.01780 0.02791 Eigenvalues --- 0.03794 0.04317 0.14397 0.14627 0.15947 Eigenvalues --- 0.16009 0.16050 0.16428 0.18015 0.22055 Eigenvalues --- 0.34446 0.36351 0.37186 0.37227 0.37230 Eigenvalues --- 0.37248 0.37471 0.72396 0.79619 RFO step: Lambda=-1.60796865D-04 EMin= 2.11945911D-03 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.03818539 RMS(Int)= 0.00104399 Iteration 2 RMS(Cart)= 0.00114195 RMS(Int)= 0.00016374 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00016374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05984 -0.00028 0.00000 -0.00051 -0.00051 2.05932 R2 2.05415 -0.00004 0.00000 -0.00014 -0.00014 2.05400 R3 2.52482 -0.00343 0.00000 -0.00546 -0.00547 2.51936 R4 2.07919 0.00013 0.00000 0.00009 0.00009 2.07928 R5 2.75480 0.00079 0.00000 -0.00029 -0.00028 2.75451 R6 2.07932 0.00015 0.00000 0.00021 0.00021 2.07953 R7 2.52084 -0.00041 0.00000 0.00502 0.00502 2.52585 R8 2.05399 0.00002 0.00000 -0.00012 -0.00012 2.05387 R9 2.05978 -0.00021 0.00000 -0.00041 -0.00041 2.05937 A1 2.00633 -0.00013 0.00000 -0.00083 -0.00084 2.00549 A2 2.15061 0.00060 0.00000 0.00466 0.00465 2.15526 A3 2.12624 -0.00047 0.00000 -0.00388 -0.00389 2.12235 A4 2.11598 -0.00111 0.00000 -0.01009 -0.01043 2.10555 A5 2.14263 0.00170 0.00000 0.01395 0.01360 2.15623 A6 2.02436 -0.00059 0.00000 -0.00291 -0.00326 2.02111 A7 2.02107 -0.00040 0.00000 -0.00373 -0.00408 2.01698 A8 2.14391 0.00167 0.00000 0.01456 0.01421 2.15812 A9 2.11797 -0.00127 0.00000 -0.00983 -0.01017 2.10779 A10 2.12643 -0.00051 0.00000 -0.00298 -0.00318 2.12325 A11 2.14835 0.00087 0.00000 0.00442 0.00422 2.15257 A12 2.00841 -0.00036 0.00000 -0.00142 -0.00162 2.00678 D1 -3.12709 -0.00010 0.00001 -0.04993 -0.04987 3.10622 D2 -0.00879 0.00003 0.00001 0.00068 0.00063 -0.00816 D3 0.00877 -0.00003 0.00000 -0.05885 -0.05880 -0.05002 D4 3.12708 0.00010 0.00000 -0.00824 -0.00830 3.11878 D5 -2.63649 -0.00002 0.00001 -0.04107 -0.04106 -2.67755 D6 0.52832 -0.00015 0.00001 -0.08968 -0.08978 0.43854 D7 0.48295 0.00009 0.00002 0.00696 0.00709 0.49004 D8 -2.63543 -0.00003 0.00002 -0.04165 -0.04162 -2.67705 D9 3.13874 -0.00021 0.00000 -0.02369 -0.02375 3.11500 D10 -0.00345 -0.00001 -0.00001 0.01553 0.01547 0.01202 D11 0.02163 -0.00035 0.00000 -0.07504 -0.07499 -0.05336 D12 -3.12057 -0.00015 -0.00001 -0.03582 -0.03577 3.12684 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.112703 0.001800 NO RMS Displacement 0.038280 0.001200 NO Predicted change in Energy=-8.323325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826114 3.041229 0.146200 2 1 0 -1.417150 2.844022 -0.844460 3 1 0 -2.904786 2.933765 0.225819 4 6 0 -1.077689 3.374200 1.198044 5 1 0 -1.543376 3.595586 2.170053 6 6 0 0.373301 3.502899 1.145731 7 1 0 0.899997 3.329473 2.096247 8 6 0 1.052335 3.782010 0.028784 9 1 0 2.133336 3.894691 0.031591 10 1 0 0.574855 3.947747 -0.936694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089747 0.000000 3 H 1.086932 1.834833 0.000000 4 C 1.333186 2.137322 2.116007 0.000000 5 H 2.117365 3.109353 2.464039 1.100309 0.000000 6 C 2.459598 2.756936 3.451956 1.457625 2.175196 7 H 3.364141 3.775261 4.258105 2.172559 2.458930 8 C 2.974560 2.782217 4.051807 2.463834 3.370089 9 H 4.052008 3.804908 5.132618 3.455749 4.263883 10 H 2.785513 2.279211 3.806244 2.759885 3.776612 6 7 8 9 10 6 C 0.000000 7 H 1.100439 0.000000 8 C 1.336622 2.121886 0.000000 9 H 2.119559 2.470507 1.086862 0.000000 10 H 2.138926 3.112348 1.089772 1.835552 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484301 -0.508770 0.067241 2 1 0 -1.086179 -1.488848 0.328959 3 1 0 -2.564244 -0.469656 -0.049437 4 6 0 -0.725210 0.576305 -0.086964 5 1 0 -1.173079 1.536329 -0.384363 6 6 0 0.722071 0.578052 0.086371 7 1 0 1.163997 1.542107 0.380083 8 6 0 1.487361 -0.507430 -0.064031 9 1 0 2.567421 -0.463987 0.049337 10 1 0 1.092559 -1.484886 -0.340282 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4968394 5.9613579 4.6873067 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 68.7752749563 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000234 0.000109 -0.000802 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.460975436152E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0034 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 0.000466852 -0.001349055 -0.000170545 2 1 -0.000237366 -0.000543354 0.000229605 3 1 -0.000167288 0.000710425 -0.000224636 4 6 0.000275137 0.003899802 -0.001093787 5 1 0.000218319 -0.001685531 0.000806663 6 6 0.002282617 -0.003128155 -0.003993244 7 1 0.000149664 0.001539181 0.000423351 8 6 -0.003562533 0.001923491 0.004135729 9 1 0.000168261 -0.001140351 -0.000169616 10 1 0.000406336 -0.000226453 0.000056480 ------------------------------------------------------------------- Cartesian Forces: Max 0.004135729 RMS 0.001747946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004763164 RMS 0.000992640 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 9 8 11 10 13 12 15 14 16 17 DE= 1.24D-04 DEPred=-8.32D-05 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.61D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00214 0.00263 0.01417 0.01835 0.02741 Eigenvalues --- 0.03791 0.04179 0.11381 0.14529 0.15641 Eigenvalues --- 0.16005 0.16044 0.16103 0.18079 0.22053 Eigenvalues --- 0.33351 0.36353 0.37179 0.37216 0.37230 Eigenvalues --- 0.37232 0.37302 0.74083 0.76409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-8.45795370D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28413 0.71587 Iteration 1 RMS(Cart)= 0.02773498 RMS(Int)= 0.00058740 Iteration 2 RMS(Cart)= 0.00090770 RMS(Int)= 0.00021092 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00021092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00020 0.00037 -0.00114 -0.00077 2.05855 R2 2.05400 0.00008 0.00010 0.00002 0.00012 2.05412 R3 2.51936 0.00039 0.00391 -0.01303 -0.00912 2.51024 R4 2.07928 0.00028 -0.00006 0.00070 0.00064 2.07992 R5 2.75451 -0.00066 0.00020 0.00003 0.00023 2.75474 R6 2.07953 0.00019 -0.00015 0.00080 0.00065 2.08018 R7 2.52585 -0.00476 -0.00359 0.00385 0.00026 2.52611 R8 2.05387 0.00005 0.00008 0.00047 0.00056 2.05443 R9 2.05937 -0.00026 0.00029 -0.00077 -0.00047 2.05890 A1 2.00549 -0.00020 0.00060 -0.00258 -0.00210 2.00339 A2 2.15526 0.00028 -0.00333 0.01032 0.00687 2.16213 A3 2.12235 -0.00008 0.00278 -0.00746 -0.00480 2.11756 A4 2.10555 0.00022 0.00746 -0.01308 -0.00589 2.09966 A5 2.15623 0.00002 -0.00974 0.02114 0.01112 2.16735 A6 2.02111 -0.00022 0.00233 -0.00748 -0.00543 2.01568 A7 2.01698 0.00045 0.00292 -0.00393 -0.00154 2.01545 A8 2.15812 -0.00051 -0.01017 0.01961 0.00891 2.16703 A9 2.10779 0.00008 0.00728 -0.01483 -0.00807 2.09973 A10 2.12325 -0.00026 0.00228 -0.00827 -0.00627 2.11698 A11 2.15257 0.00046 -0.00302 0.01428 0.01098 2.16355 A12 2.00678 -0.00017 0.00116 -0.00513 -0.00425 2.00253 D1 3.10622 0.00104 0.03570 0.01174 0.04739 -3.12958 D2 -0.00816 -0.00009 -0.00045 -0.01484 -0.01523 -0.02339 D3 -0.05002 0.00122 0.04209 0.03644 0.07848 0.02845 D4 3.11878 0.00010 0.00594 0.00987 0.01586 3.13464 D5 -2.67755 0.00004 0.02940 -0.05441 -0.02507 -2.70262 D6 0.43854 0.00103 0.06427 -0.01635 0.04808 0.48663 D7 0.49004 -0.00104 -0.00508 -0.07970 -0.08494 0.40510 D8 -2.67705 -0.00005 0.02980 -0.04164 -0.01178 -2.68883 D9 3.11500 0.00050 0.01700 -0.01220 0.00491 3.11991 D10 0.01202 -0.00073 -0.01107 -0.04084 -0.05180 -0.03978 D11 -0.05336 0.00154 0.05368 0.02795 0.08152 0.02815 D12 3.12684 0.00032 0.02561 -0.00069 0.02481 -3.13153 Item Value Threshold Converged? Maximum Force 0.004763 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.064525 0.001800 NO RMS Displacement 0.027279 0.001200 NO Predicted change in Energy=-2.300722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837809 3.033390 0.149965 2 1 0 -1.447990 2.824621 -0.845585 3 1 0 -2.918052 2.954971 0.242056 4 6 0 -1.079545 3.377004 1.185103 5 1 0 -1.535148 3.563946 2.169432 6 6 0 0.372696 3.492749 1.133821 7 1 0 0.892763 3.356523 2.094394 8 6 0 1.062929 3.797316 0.030309 9 1 0 2.145865 3.891069 0.049492 10 1 0 0.609000 3.954033 -0.947671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089340 0.000000 3 H 1.086994 1.833313 0.000000 4 C 1.328362 2.136486 2.108923 0.000000 5 H 2.109820 3.105563 2.449092 1.100648 0.000000 6 C 2.462786 2.771162 3.451589 1.457748 2.171964 7 H 3.367676 3.795461 4.256138 2.171918 2.437911 8 C 3.002029 2.831614 4.074628 2.469900 3.373472 9 H 4.076194 3.854123 5.153311 3.457910 4.260400 10 H 2.835359 2.348873 3.854046 2.780804 3.803403 6 7 8 9 10 6 C 0.000000 7 H 1.100785 0.000000 8 C 1.336758 2.117475 0.000000 9 H 2.116260 2.457158 1.087156 0.000000 10 H 2.145049 3.113150 1.089522 1.833099 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496966 -0.503007 0.069715 2 1 0 -1.119972 -1.487981 0.342410 3 1 0 -2.572553 -0.451810 -0.078772 4 6 0 -0.725551 0.565991 -0.093713 5 1 0 -1.170938 1.536907 -0.359002 6 6 0 0.719693 0.569842 0.096771 7 1 0 1.161099 1.545524 0.351589 8 6 0 1.501767 -0.501219 -0.070895 9 1 0 2.578750 -0.440816 0.064629 10 1 0 1.129961 -1.491461 -0.332118 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8219920 5.8777935 4.6537666 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 68.7219040952 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 0.000706 -0.000329 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.461519826190E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0034 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 -0.002952381 0.000170772 -0.006157823 2 1 0.001059510 0.000043751 0.000293904 3 1 -0.000144442 -0.000569081 -0.000203913 4 6 0.004795124 -0.000357265 0.005160541 5 1 0.000063734 0.000642423 0.000284632 6 6 0.001895869 0.003927994 -0.003292378 7 1 0.000146331 -0.000778776 -0.000017896 8 6 -0.003545662 -0.003454456 0.003194677 9 1 -0.000051767 0.000301303 -0.000056750 10 1 -0.001266316 0.000073335 0.000795007 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157823 RMS 0.002352669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006459785 RMS 0.002346026 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 9 8 11 10 13 12 15 14 17 18 16 DE= 1.78D-04 DEPred=-2.30D-04 R=-7.75D-01 Trust test=-7.75D-01 RLast= 1.42D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72697. Iteration 1 RMS(Cart)= 0.03713782 RMS(Int)= 0.00060333 Iteration 2 RMS(Cart)= 0.00069844 RMS(Int)= 0.00000845 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05855 0.00010 0.00093 0.00000 0.00093 2.05949 R2 2.05412 0.00017 0.00002 0.00000 0.00002 2.05414 R3 2.51024 0.00598 0.01060 0.00000 0.01060 2.52084 R4 2.07992 0.00034 -0.00053 0.00000 -0.00053 2.07939 R5 2.75474 -0.00283 0.00004 0.00000 0.00004 2.75478 R6 2.08018 0.00015 -0.00063 0.00000 -0.00063 2.07955 R7 2.52611 -0.00646 -0.00383 0.00000 -0.00383 2.52227 R8 2.05443 -0.00003 -0.00032 0.00000 -0.00032 2.05411 R9 2.05890 -0.00018 0.00064 0.00000 0.00064 2.05954 A1 2.00339 0.00051 0.00213 0.00000 0.00215 2.00554 A2 2.16213 -0.00173 -0.00838 0.00000 -0.00837 2.15377 A3 2.11756 0.00123 0.00631 0.00000 0.00632 2.12388 A4 2.09966 0.00274 0.01186 0.00000 0.01187 2.11153 A5 2.16735 -0.00485 -0.01797 0.00000 -0.01797 2.14938 A6 2.01568 0.00213 0.00631 0.00000 0.00632 2.02200 A7 2.01545 0.00272 0.00409 0.00000 0.00410 2.01955 A8 2.16703 -0.00542 -0.01680 0.00000 -0.01679 2.15024 A9 2.09973 0.00274 0.01326 0.00000 0.01327 2.11300 A10 2.11698 0.00116 0.00687 0.00000 0.00688 2.12386 A11 2.16355 -0.00206 -0.01105 0.00000 -0.01104 2.15251 A12 2.00253 0.00091 0.00427 0.00000 0.00428 2.00681 D1 -3.12958 -0.00025 0.00181 0.00000 0.00181 -3.12777 D2 -0.02339 0.00048 0.01061 0.00000 0.01061 -0.01278 D3 0.02845 -0.00079 -0.01431 0.00000 -0.01430 0.01415 D4 3.13464 -0.00006 -0.00550 0.00000 -0.00550 3.12914 D5 -2.70262 -0.00024 0.04808 0.00000 0.04809 -2.65454 D6 0.48663 -0.00132 0.03031 0.00000 0.03030 0.51692 D7 0.40510 0.00048 0.05659 0.00000 0.05661 0.46171 D8 -2.68883 -0.00060 0.03882 0.00000 0.03882 -2.65001 D9 3.11991 0.00031 0.01369 0.00000 0.01368 3.13359 D10 -0.03978 0.00086 0.02641 0.00000 0.02640 -0.01338 D11 0.02815 -0.00080 -0.00475 0.00000 -0.00474 0.02342 D12 -3.13153 -0.00025 0.00797 0.00000 0.00798 -3.12355 Item Value Threshold Converged? Maximum Force 0.006460 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 0.083665 0.001800 NO RMS Displacement 0.037148 0.001200 NO Predicted change in Energy=-2.893734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822898 3.030902 0.146906 2 1 0 -1.406730 2.795564 -0.832459 3 1 0 -2.904985 2.953414 0.215167 4 6 0 -1.078527 3.389006 1.194358 5 1 0 -1.539907 3.605557 2.169572 6 6 0 0.374931 3.488398 1.142699 7 1 0 0.899273 3.317988 2.095076 8 6 0 1.047218 3.799316 0.032354 9 1 0 2.131607 3.873877 0.023428 10 1 0 0.564726 3.991601 -0.925783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089833 0.000000 3 H 1.087004 1.834995 0.000000 4 C 1.333972 2.137260 2.117665 0.000000 5 H 2.121671 3.112237 2.471523 1.100368 0.000000 6 C 2.455883 2.748743 3.450272 1.457768 2.175960 7 H 3.359762 3.763116 4.259032 2.174403 2.457203 8 C 2.973407 2.788778 4.045847 2.457111 3.361318 9 H 4.045240 3.796727 5.123600 3.451251 4.261214 10 H 2.788253 2.307782 3.797170 2.749254 3.762942 6 7 8 9 10 6 C 0.000000 7 H 1.100452 0.000000 8 C 1.334730 2.123296 0.000000 9 H 2.118318 2.473739 1.086987 0.000000 10 H 2.137254 3.113080 1.089861 1.835749 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484220 -0.505846 0.076383 2 1 0 -1.089270 -1.475518 0.378853 3 1 0 -2.560510 -0.476252 -0.072951 4 6 0 -0.721959 0.574156 -0.102598 5 1 0 -1.164851 1.537717 -0.396208 6 6 0 0.721214 0.574295 0.103170 7 1 0 1.161967 1.539902 0.393577 8 6 0 1.485232 -0.505217 -0.076929 9 1 0 2.560906 -0.475514 0.076634 10 1 0 1.090156 -1.474661 -0.380065 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4953548 5.9630274 4.7058468 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 68.7913984645 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 0.000247 -0.000307 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000353 -0.000630 0.000821 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.459442178269E-01 A.U. after 7 cycles NFock= 6 Conv=0.77D-08 -V/T= 1.0034 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 0.000518237 0.000741229 0.000347796 2 1 -0.000017886 0.000053218 0.000176749 3 1 -0.000003486 -0.000092859 0.000058512 4 6 -0.000040093 -0.001286119 -0.000838303 5 1 -0.000191234 0.000226539 0.000070031 6 6 0.000478778 0.001899023 -0.001241688 7 1 0.000367467 -0.000399247 -0.000106450 8 6 -0.001198420 -0.001416712 0.001267650 9 1 -0.000017248 0.000295197 0.000095190 10 1 0.000103885 -0.000020269 0.000170513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899023 RMS 0.000690573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002101540 RMS 0.000449560 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 9 8 11 10 13 12 15 14 17 18 16 19 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00260 0.01744 0.02366 0.02805 Eigenvalues --- 0.03906 0.04621 0.14446 0.15539 0.15990 Eigenvalues --- 0.16024 0.16077 0.16748 0.21991 0.24625 Eigenvalues --- 0.36194 0.37106 0.37197 0.37229 0.37230 Eigenvalues --- 0.37268 0.45103 0.69787 0.81289 RFO step: Lambda=-7.70093449D-05 EMin= 2.10656122D-03 Quartic linear search produced a step of 0.00130. Iteration 1 RMS(Cart)= 0.02948891 RMS(Int)= 0.00045161 Iteration 2 RMS(Cart)= 0.00101440 RMS(Int)= 0.00004997 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00004997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 -0.00018 0.00000 -0.00087 -0.00087 2.05861 R2 2.05414 0.00001 0.00000 0.00007 0.00007 2.05421 R3 2.52084 -0.00092 -0.00001 -0.00259 -0.00260 2.51824 R4 2.07939 0.00019 0.00000 0.00079 0.00079 2.08018 R5 2.75478 -0.00025 0.00000 0.00050 0.00050 2.75528 R6 2.07955 0.00014 0.00000 0.00067 0.00067 2.08022 R7 2.52227 -0.00210 0.00000 -0.00400 -0.00400 2.51827 R8 2.05411 0.00000 0.00000 0.00009 0.00009 2.05420 R9 2.05954 -0.00020 0.00000 -0.00090 -0.00090 2.05864 A1 2.00554 0.00006 0.00000 -0.00114 -0.00114 2.00439 A2 2.15377 -0.00005 0.00000 0.00370 0.00370 2.15747 A3 2.12388 0.00000 0.00000 -0.00255 -0.00256 2.12132 A4 2.11153 -0.00003 -0.00001 -0.00506 -0.00508 2.10645 A5 2.14938 -0.00014 0.00001 0.00753 0.00753 2.15691 A6 2.02200 0.00018 0.00000 -0.00225 -0.00227 2.01972 A7 2.01955 0.00049 0.00000 0.00052 0.00037 2.01992 A8 2.15024 -0.00034 0.00001 0.00636 0.00622 2.15646 A9 2.11300 -0.00014 -0.00001 -0.00605 -0.00620 2.10680 A10 2.12386 -0.00004 0.00000 -0.00295 -0.00301 2.12085 A11 2.15251 0.00004 0.00001 0.00530 0.00525 2.15776 A12 2.00681 0.00000 0.00000 -0.00226 -0.00231 2.00450 D1 -3.12777 -0.00016 0.00000 0.01252 0.01252 -3.11525 D2 -0.01278 0.00015 -0.00001 0.02287 0.02286 0.01008 D3 0.01415 -0.00024 0.00001 0.01379 0.01380 0.02795 D4 3.12914 0.00006 0.00000 0.02415 0.02414 -3.12990 D5 -2.65454 -0.00010 -0.00002 -0.04866 -0.04866 -2.70319 D6 0.51692 -0.00050 -0.00001 -0.08033 -0.08038 0.43655 D7 0.46171 0.00019 -0.00003 -0.03885 -0.03884 0.42287 D8 -2.65001 -0.00021 -0.00002 -0.07051 -0.07056 -2.72057 D9 3.13359 -0.00006 -0.00001 0.01380 0.01377 -3.13583 D10 -0.01338 0.00023 -0.00001 0.03345 0.03341 0.02003 D11 0.02342 -0.00049 0.00000 -0.01963 -0.01959 0.00383 D12 -3.12355 -0.00020 0.00000 0.00002 0.00005 -3.12350 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.092230 0.001800 NO RMS Displacement 0.029610 0.001200 NO Predicted change in Energy=-3.922553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824918 3.040404 0.144731 2 1 0 -1.416176 2.827457 -0.842342 3 1 0 -2.906606 2.961337 0.217904 4 6 0 -1.077726 3.375614 1.195993 5 1 0 -1.539533 3.556751 2.178668 6 6 0 0.373347 3.508305 1.144622 7 1 0 0.900778 3.361973 2.099702 8 6 0 1.048639 3.785918 0.029826 9 1 0 2.132243 3.872219 0.028461 10 1 0 0.574660 3.955643 -0.936247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089371 0.000000 3 H 1.087039 1.833965 0.000000 4 C 1.332596 2.137717 2.114967 0.000000 5 H 2.117772 3.110239 2.463331 1.100785 0.000000 6 C 2.459895 2.759343 3.451967 1.458033 2.175020 7 H 3.369679 3.782804 4.265893 2.175168 2.449345 8 C 2.970913 2.784715 4.044660 2.459619 3.371747 9 H 4.045313 3.800145 5.124021 3.451615 4.266715 10 H 2.786422 2.290207 3.799989 2.759213 3.785713 6 7 8 9 10 6 C 0.000000 7 H 1.100806 0.000000 8 C 1.332614 2.118014 0.000000 9 H 2.114702 2.463108 1.087036 0.000000 10 H 2.137909 3.110592 1.089385 1.834036 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483969 -0.507640 0.068254 2 1 0 -1.091051 -1.485275 0.344977 3 1 0 -2.560578 -0.472794 -0.077869 4 6 0 -0.723957 0.575931 -0.086882 5 1 0 -1.175169 1.546620 -0.343588 6 6 0 0.724041 0.576579 0.083882 7 1 0 1.173191 1.545032 0.352468 8 6 0 1.483912 -0.507859 -0.065951 9 1 0 2.561171 -0.470719 0.074692 10 1 0 1.092275 -1.484933 -0.346498 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5162727 5.9730471 4.6929952 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 68.7953130871 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000194 0.000102 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.459537127137E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 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 -0.000412077 0.000095709 -0.000972806 2 1 0.000017545 0.000350342 -0.000098833 3 1 0.000014870 -0.000660044 0.000090548 4 6 0.001180375 0.001167590 0.001077094 5 1 -0.000066473 0.000369991 -0.000050855 6 6 -0.001065155 -0.002455657 0.000716181 7 1 -0.000004284 0.000258264 0.000071231 8 6 0.000320000 0.001239930 -0.000658886 9 1 0.000031361 0.000180500 -0.000075289 10 1 -0.000016162 -0.000546624 -0.000098385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455657 RMS 0.000728794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048370 RMS 0.000420435 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 13 12 15 14 17 18 16 19 20 DE= 9.49D-06 DEPred=-3.92D-05 R=-2.42D-01 Trust test=-2.42D-01 RLast= 1.37D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00104 0.01482 0.01898 0.02383 0.02758 Eigenvalues --- 0.03951 0.04560 0.14323 0.15508 0.15974 Eigenvalues --- 0.16025 0.16092 0.16602 0.21991 0.24235 Eigenvalues --- 0.36184 0.36935 0.37192 0.37229 0.37230 Eigenvalues --- 0.37256 0.44247 0.64420 0.80652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.96120495D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44965 0.55035 Iteration 1 RMS(Cart)= 0.05307925 RMS(Int)= 0.00148754 Iteration 2 RMS(Cart)= 0.00158818 RMS(Int)= 0.00006897 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00006897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05861 0.00003 0.00048 -0.00133 -0.00085 2.05776 R2 2.05421 0.00004 -0.00004 0.00019 0.00016 2.05436 R3 2.51824 0.00104 0.00143 -0.00030 0.00113 2.51937 R4 2.08018 0.00004 -0.00043 0.00143 0.00100 2.08118 R5 2.75528 -0.00085 -0.00028 -0.00109 -0.00136 2.75392 R6 2.08022 0.00003 -0.00037 0.00114 0.00077 2.08099 R7 2.51827 0.00105 0.00220 -0.00853 -0.00633 2.51194 R8 2.05420 0.00005 -0.00005 0.00013 0.00007 2.05427 R9 2.05864 0.00001 0.00050 -0.00148 -0.00099 2.05765 A1 2.00439 -0.00002 0.00063 -0.00145 -0.00082 2.00358 A2 2.15747 -0.00011 -0.00204 0.00376 0.00173 2.15919 A3 2.12132 0.00013 0.00141 -0.00232 -0.00091 2.12042 A4 2.10645 0.00029 0.00279 -0.00538 -0.00258 2.10387 A5 2.15691 -0.00060 -0.00414 0.00706 0.00292 2.15983 A6 2.01972 0.00031 0.00125 -0.00158 -0.00032 2.01940 A7 2.01992 0.00026 -0.00020 0.00262 0.00220 2.02212 A8 2.15646 -0.00051 -0.00342 0.00483 0.00119 2.15766 A9 2.10680 0.00025 0.00341 -0.00740 -0.00419 2.10260 A10 2.12085 0.00019 0.00166 -0.00274 -0.00109 2.11976 A11 2.15776 -0.00015 -0.00289 0.00563 0.00273 2.16049 A12 2.00450 -0.00004 0.00127 -0.00283 -0.00156 2.00294 D1 -3.11525 -0.00027 -0.00689 -0.01749 -0.02439 -3.13963 D2 0.01008 -0.00035 -0.01258 -0.00996 -0.02254 -0.01246 D3 0.02795 -0.00054 -0.00760 -0.01776 -0.02536 0.00260 D4 -3.12990 -0.00062 -0.01329 -0.01022 -0.02351 3.12977 D5 -2.70319 -0.00026 0.02678 -0.12922 -0.10250 -2.80569 D6 0.43655 0.00025 0.04424 -0.10211 -0.05781 0.37873 D7 0.42287 -0.00033 0.02137 -0.12207 -0.10075 0.32212 D8 -2.72057 0.00018 0.03883 -0.09495 -0.05607 -2.77664 D9 -3.13583 -0.00040 -0.00758 -0.03795 -0.04547 3.10189 D10 0.02003 -0.00074 -0.01839 -0.04317 -0.06150 -0.04147 D11 0.00383 0.00013 0.01078 -0.00953 0.00120 0.00502 D12 -3.12350 -0.00021 -0.00003 -0.01475 -0.01483 -3.13834 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.179468 0.001800 NO RMS Displacement 0.053066 0.001200 NO Predicted change in Energy=-6.804794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827926 3.062203 0.139754 2 1 0 -1.429570 2.909880 -0.862174 3 1 0 -2.906346 2.953111 0.223092 4 6 0 -1.074286 3.360615 1.198235 5 1 0 -1.532595 3.501920 2.189637 6 6 0 0.374966 3.504331 1.145598 7 1 0 0.900955 3.423718 2.109708 8 6 0 1.048624 3.766505 0.030077 9 1 0 2.127113 3.902668 0.037451 10 1 0 0.583775 3.860672 -0.950061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088921 0.000000 3 H 1.087123 1.833177 0.000000 4 C 1.333194 2.138849 2.115043 0.000000 5 H 2.117213 3.110414 2.460830 1.101314 0.000000 6 C 2.461693 2.764212 3.452806 1.457311 2.174584 7 H 3.384997 3.811490 4.275082 2.176313 2.436118 8 C 2.963547 2.769723 4.042357 2.456845 3.375855 9 H 4.044648 3.800651 5.125605 3.448216 4.264501 10 H 2.764336 2.228293 3.792215 2.759420 3.803345 6 7 8 9 10 6 C 0.000000 7 H 1.101214 0.000000 8 C 1.329262 2.112860 0.000000 9 H 2.111086 2.455017 1.087076 0.000000 10 H 2.135970 3.107044 1.088863 1.832713 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482922 -0.508151 0.053797 2 1 0 -1.088194 -1.499650 0.270290 3 1 0 -2.563469 -0.461603 -0.056141 4 6 0 -0.722583 0.579688 -0.072289 5 1 0 -1.177845 1.558527 -0.290243 6 6 0 0.726843 0.576390 0.079061 7 1 0 1.191329 1.555050 0.276922 8 6 0 1.478580 -0.511510 -0.056235 9 1 0 2.561436 -0.466867 0.028397 10 1 0 1.077239 -1.503956 -0.255228 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5225364 6.0042229 4.6895535 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 68.8241525862 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000035 -0.000296 0.001047 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.460440869676E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 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 -0.000501183 0.000264612 -0.000016012 2 1 -0.000541977 -0.000707924 -0.000227410 3 1 -0.000005030 0.000082960 -0.000116105 4 6 0.000250058 -0.001239851 0.000835614 5 1 0.000101241 -0.000097276 -0.000207625 6 6 -0.003430910 0.001478183 0.005295040 7 1 -0.000240146 -0.000545712 -0.000089169 8 6 0.003734377 0.000210434 -0.004799781 9 1 0.000140943 -0.000411332 -0.000298432 10 1 0.000492627 0.000965907 -0.000376120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005295040 RMS 0.001678584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006958599 RMS 0.001462771 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 9 8 11 10 13 12 15 14 17 18 16 20 21 19 DE= 9.99D-05 DEPred=-6.80D-05 R=-1.47D+00 Trust test=-1.47D+00 RLast= 2.84D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 0 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76283. Iteration 1 RMS(Cart)= 0.06116826 RMS(Int)= 0.00172196 Iteration 2 RMS(Cart)= 0.00230806 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 0.00011 0.00132 0.00000 0.00132 2.05908 R2 2.05436 -0.00001 -0.00017 0.00000 -0.00017 2.05419 R3 2.51937 0.00096 0.00112 0.00000 0.00112 2.52049 R4 2.08118 -0.00024 -0.00136 0.00000 -0.00136 2.07982 R5 2.75392 0.00087 0.00066 0.00000 0.00066 2.75458 R6 2.08099 -0.00015 -0.00110 0.00000 -0.00110 2.07989 R7 2.51194 0.00696 0.00788 0.00000 0.00788 2.51982 R8 2.05427 0.00009 -0.00013 0.00000 -0.00013 2.05415 R9 2.05765 0.00021 0.00144 0.00000 0.00144 2.05909 A1 2.00358 -0.00055 0.00150 0.00000 0.00150 2.00507 A2 2.15919 0.00090 -0.00414 0.00000 -0.00414 2.15505 A3 2.12042 -0.00035 0.00264 0.00000 0.00264 2.12306 A4 2.10387 -0.00096 0.00584 0.00000 0.00584 2.10971 A5 2.15983 0.00190 -0.00797 0.00000 -0.00797 2.15186 A6 2.01940 -0.00094 0.00198 0.00000 0.00198 2.02138 A7 2.02212 -0.00146 -0.00196 0.00000 -0.00196 2.02016 A8 2.15766 0.00244 -0.00566 0.00000 -0.00565 2.15200 A9 2.10260 -0.00096 0.00793 0.00000 0.00794 2.11054 A10 2.11976 -0.00021 0.00313 0.00000 0.00313 2.12288 A11 2.16049 0.00090 -0.00609 0.00000 -0.00609 2.15440 A12 2.00294 -0.00068 0.00296 0.00000 0.00296 2.00589 D1 -3.13963 0.00054 0.00905 0.00000 0.00905 -3.13058 D2 -0.01246 0.00046 -0.00025 0.00000 -0.00025 -0.01270 D3 0.00260 0.00013 0.00881 0.00000 0.00881 0.01141 D4 3.12977 0.00005 -0.00048 0.00000 -0.00048 3.12929 D5 -2.80569 0.00075 0.11531 0.00000 0.11531 -2.69038 D6 0.37873 0.00002 0.10542 0.00000 0.10541 0.48415 D7 0.32212 0.00066 0.10648 0.00000 0.10649 0.42861 D8 -2.77664 -0.00006 0.09659 0.00000 0.09659 -2.68005 D9 3.10189 0.00078 0.02418 0.00000 0.02418 3.12607 D10 -0.04147 0.00108 0.02143 0.00000 0.02142 -0.02004 D11 0.00502 0.00003 0.01403 0.00000 0.01404 0.01906 D12 -3.13834 0.00033 0.01128 0.00000 0.01128 -3.12705 Item Value Threshold Converged? Maximum Force 0.006959 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.188875 0.001800 NO RMS Displacement 0.061208 0.001200 NO Predicted change in Energy=-6.281452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823820 3.038304 0.144992 2 1 0 -1.411492 2.822592 -0.840259 3 1 0 -2.905149 2.953450 0.216854 4 6 0 -1.077572 3.382234 1.195619 5 1 0 -1.538557 3.580976 2.175056 6 6 0 0.375003 3.492226 1.143647 7 1 0 0.900276 3.343041 2.099274 8 6 0 1.047212 3.791571 0.031634 9 1 0 2.130557 3.880608 0.026867 10 1 0 0.568250 3.960621 -0.932367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089617 0.000000 3 H 1.087032 1.834564 0.000000 4 C 1.333788 2.137638 2.117044 0.000000 5 H 2.120619 3.111818 2.468991 1.100592 0.000000 6 C 2.457270 2.752426 3.450887 1.457660 2.175636 7 H 3.366420 3.775711 4.263396 2.174859 2.451584 8 C 2.970368 2.782866 4.044492 2.457056 3.365235 9 H 4.044814 3.797027 5.123871 3.450571 4.262263 10 H 2.780894 2.285382 3.794681 2.751651 3.773439 6 7 8 9 10 6 C 0.000000 7 H 1.100633 0.000000 8 C 1.333433 2.120827 0.000000 9 H 2.116603 2.469299 1.087008 0.000000 10 H 2.136954 3.111671 1.089624 1.835030 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483607 -0.506583 0.071168 2 1 0 -1.088226 -1.481919 0.353405 3 1 0 -2.561046 -0.472936 -0.068944 4 6 0 -0.722194 0.575776 -0.095378 5 1 0 -1.168437 1.543299 -0.371186 6 6 0 0.722663 0.575017 0.097389 7 1 0 1.169682 1.544247 0.366014 8 6 0 1.483301 -0.506987 -0.072149 9 1 0 2.561067 -0.473434 0.065258 10 1 0 1.085979 -1.482595 -0.350727 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4956181 5.9753369 4.7019888 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 68.8004515801 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000163 0.000287 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000338 -0.000862 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.459302310528E-01 A.U. after 8 cycles NFock= 7 Conv=0.52D-08 -V/T= 1.0034 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 0.000251539 0.000615322 0.000266323 2 1 -0.000167348 -0.000176722 0.000084221 3 1 -0.000002057 -0.000053348 0.000014435 4 6 0.000045805 -0.001238484 -0.000465053 5 1 -0.000121398 0.000145017 0.000007080 6 6 -0.000447452 0.001723240 0.000312600 7 1 0.000225126 -0.000428079 -0.000106412 8 6 -0.000019622 -0.000985699 -0.000149581 9 1 0.000010544 0.000130787 -0.000006984 10 1 0.000224863 0.000267966 0.000043371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723240 RMS 0.000483696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456478 RMS 0.000227351 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 9 8 11 10 13 12 15 14 17 18 16 20 21 19 22 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 0 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.01826 0.02192 0.02730 0.02867 Eigenvalues --- 0.03848 0.04685 0.14268 0.15534 0.15959 Eigenvalues --- 0.16025 0.16071 0.16491 0.21983 0.25641 Eigenvalues --- 0.36180 0.37005 0.37197 0.37229 0.37230 Eigenvalues --- 0.37266 0.47133 0.78829 0.81483 RFO step: Lambda=-2.98313293D-05 EMin= 2.71142910D-03 Quartic linear search produced a step of 0.01070. Iteration 1 RMS(Cart)= 0.00758194 RMS(Int)= 0.00004660 Iteration 2 RMS(Cart)= 0.00008341 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 -0.00010 0.00000 -0.00037 -0.00038 2.05870 R2 2.05419 0.00001 0.00000 0.00006 0.00007 2.05426 R3 2.52049 -0.00043 0.00000 -0.00065 -0.00066 2.51984 R4 2.07982 0.00008 0.00000 0.00035 0.00035 2.08017 R5 2.75458 0.00004 0.00000 -0.00110 -0.00110 2.75348 R6 2.07989 0.00007 0.00000 0.00028 0.00029 2.08018 R7 2.51982 0.00007 -0.00003 -0.00002 -0.00005 2.51977 R8 2.05415 0.00002 0.00000 0.00011 0.00011 2.05426 R9 2.05909 -0.00010 0.00000 -0.00039 -0.00039 2.05870 A1 2.00507 -0.00011 0.00000 -0.00088 -0.00089 2.00418 A2 2.15505 0.00021 0.00001 0.00191 0.00191 2.15697 A3 2.12306 -0.00011 -0.00001 -0.00102 -0.00104 2.12202 A4 2.10971 -0.00030 -0.00002 -0.00216 -0.00219 2.10753 A5 2.15186 0.00044 0.00003 0.00303 0.00305 2.15491 A6 2.02138 -0.00013 -0.00001 -0.00073 -0.00075 2.02064 A7 2.02016 -0.00002 0.00001 0.00035 0.00031 2.02048 A8 2.15200 0.00041 0.00002 0.00288 0.00285 2.15486 A9 2.11054 -0.00038 -0.00003 -0.00272 -0.00279 2.10775 A10 2.12288 -0.00011 -0.00001 -0.00105 -0.00107 2.12181 A11 2.15440 0.00029 0.00002 0.00250 0.00251 2.15691 A12 2.00589 -0.00018 -0.00001 -0.00142 -0.00144 2.00446 D1 -3.13058 0.00006 -0.00003 0.00049 0.00046 -3.13012 D2 -0.01270 0.00024 0.00000 0.00784 0.00784 -0.00486 D3 0.01141 -0.00014 -0.00003 -0.00577 -0.00579 0.00561 D4 3.12929 0.00005 0.00000 0.00159 0.00159 3.13088 D5 -2.69038 0.00015 -0.00038 -0.00788 -0.00826 -2.69864 D6 0.48415 -0.00030 -0.00035 -0.02552 -0.02588 0.45827 D7 0.42861 0.00032 -0.00035 -0.00089 -0.00124 0.42737 D8 -2.68005 -0.00013 -0.00032 -0.01853 -0.01886 -2.69891 D9 3.12607 0.00013 -0.00008 0.00630 0.00621 3.13228 D10 -0.02004 0.00046 -0.00007 0.01492 0.01484 -0.00520 D11 0.01906 -0.00035 -0.00005 -0.01229 -0.01232 0.00673 D12 -3.12705 -0.00002 -0.00004 -0.00366 -0.00369 -3.13074 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.019698 0.001800 NO RMS Displacement 0.007607 0.001200 NO Predicted change in Energy=-1.493929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825024 3.041659 0.144447 2 1 0 -1.416185 2.831947 -0.843331 3 1 0 -2.905657 2.950843 0.219936 4 6 0 -1.077402 3.378959 1.195803 5 1 0 -1.539109 3.570552 2.176532 6 6 0 0.373740 3.499810 1.144235 7 1 0 0.900448 3.351908 2.099448 8 6 0 1.048448 3.787921 0.030802 9 1 0 2.131682 3.879116 0.029228 10 1 0 0.573768 3.952908 -0.935783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089418 0.000000 3 H 1.087066 1.833902 0.000000 4 C 1.333439 2.138238 2.116156 0.000000 5 H 2.119162 3.111305 2.465717 1.100777 0.000000 6 C 2.458464 2.756863 3.451107 1.457078 2.174772 7 H 3.368454 3.781150 4.263784 2.174671 2.450548 8 C 2.970970 2.784315 4.046161 2.458397 3.368510 9 H 4.046002 3.800695 5.125704 3.450981 4.263898 10 H 2.784147 2.285829 3.800818 2.756708 3.781131 6 7 8 9 10 6 C 0.000000 7 H 1.100785 0.000000 8 C 1.333407 2.119271 0.000000 9 H 2.116004 2.465704 1.087067 0.000000 10 H 2.138174 3.111358 1.089417 1.834063 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483910 -0.507383 0.068325 2 1 0 -1.090315 -1.485373 0.343006 3 1 0 -2.562082 -0.470342 -0.065419 4 6 0 -0.722832 0.575905 -0.090758 5 1 0 -1.171593 1.544664 -0.358769 6 6 0 0.722906 0.575903 0.090682 7 1 0 1.171473 1.544669 0.359022 8 6 0 1.483908 -0.507386 -0.068490 9 1 0 2.561923 -0.470475 0.066552 10 1 0 1.090164 -1.485378 -0.342944 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5089404 5.9739800 4.6962931 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 68.7964196327 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000003 -0.000110 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.459155379677E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0034 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 0.000053364 -0.000052365 0.000032223 2 1 -0.000023291 0.000022014 -0.000004583 3 1 -0.000009231 0.000016499 -0.000029660 4 6 -0.000147973 0.000041546 0.000005740 5 1 -0.000038551 -0.000007592 0.000008535 6 6 0.000090349 -0.000033754 0.000032117 7 1 0.000048735 0.000014903 -0.000003815 8 6 -0.000006678 -0.000053375 0.000000199 9 1 0.000003135 0.000037824 -0.000037287 10 1 0.000030140 0.000014300 -0.000003470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147973 RMS 0.000042419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163773 RMS 0.000041134 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 9 8 11 10 13 12 15 14 17 18 16 20 21 19 22 23 DE= -1.47D-05 DEPred=-1.49D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 8.4090D-02 1.2242D-01 Trust test= 9.84D-01 RLast= 4.08D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 0 0 1 1 ITU= 1 1 0 Eigenvalues --- 0.00230 0.01843 0.02258 0.02737 0.02918 Eigenvalues --- 0.03982 0.04636 0.14127 0.15500 0.15884 Eigenvalues --- 0.16023 0.16041 0.16474 0.22039 0.27004 Eigenvalues --- 0.36144 0.37003 0.37199 0.37229 0.37230 Eigenvalues --- 0.37266 0.46335 0.80587 0.85978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-1.22995481D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98648 0.01352 Iteration 1 RMS(Cart)= 0.00091559 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05870 -0.00001 0.00001 -0.00004 -0.00003 2.05867 R2 2.05426 0.00001 0.00000 0.00001 0.00001 2.05427 R3 2.51984 -0.00001 0.00001 -0.00004 -0.00003 2.51981 R4 2.08017 0.00002 0.00000 0.00007 0.00007 2.08023 R5 2.75348 0.00016 0.00001 0.00051 0.00052 2.75400 R6 2.08018 0.00002 0.00000 0.00006 0.00005 2.08023 R7 2.51977 0.00005 0.00000 0.00009 0.00009 2.51987 R8 2.05426 0.00001 0.00000 0.00002 0.00001 2.05427 R9 2.05870 -0.00001 0.00001 -0.00004 -0.00003 2.05867 A1 2.00418 -0.00003 0.00001 -0.00023 -0.00022 2.00396 A2 2.15697 0.00001 -0.00003 0.00016 0.00013 2.15710 A3 2.12202 0.00002 0.00001 0.00008 0.00009 2.12212 A4 2.10753 0.00000 0.00003 -0.00021 -0.00018 2.10734 A5 2.15491 -0.00006 -0.00004 -0.00009 -0.00014 2.15478 A6 2.02064 0.00007 0.00001 0.00031 0.00032 2.02095 A7 2.02048 0.00007 0.00000 0.00039 0.00038 2.02086 A8 2.15486 -0.00005 -0.00004 -0.00003 -0.00007 2.15479 A9 2.10775 -0.00003 0.00004 -0.00036 -0.00032 2.10743 A10 2.12181 0.00004 0.00001 0.00020 0.00022 2.12203 A11 2.15691 0.00001 -0.00003 0.00016 0.00013 2.15704 A12 2.00446 -0.00005 0.00002 -0.00037 -0.00035 2.00410 D1 -3.13012 -0.00002 -0.00001 -0.00016 -0.00016 -3.13028 D2 -0.00486 -0.00002 -0.00011 -0.00022 -0.00033 -0.00519 D3 0.00561 0.00002 0.00008 0.00075 0.00083 0.00644 D4 3.13088 0.00002 -0.00002 0.00069 0.00066 3.13154 D5 -2.69864 -0.00001 0.00011 -0.00167 -0.00156 -2.70020 D6 0.45827 0.00000 0.00035 -0.00163 -0.00128 0.45699 D7 0.42737 -0.00001 0.00002 -0.00174 -0.00172 0.42565 D8 -2.69891 0.00000 0.00025 -0.00169 -0.00144 -2.70035 D9 3.13228 -0.00003 -0.00008 -0.00092 -0.00101 3.13127 D10 -0.00520 0.00000 -0.00020 0.00018 -0.00002 -0.00522 D11 0.00673 -0.00002 0.00017 -0.00088 -0.00071 0.00602 D12 -3.13074 0.00001 0.00005 0.00022 0.00027 -3.13047 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002632 0.001800 NO RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-1.660399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825017 3.041806 0.144470 2 1 0 -1.416244 2.833021 -0.843512 3 1 0 -2.905706 2.951280 0.219599 4 6 0 -1.077536 3.378654 1.196054 5 1 0 -1.539520 3.569396 2.176857 6 6 0 0.373855 3.499826 1.144439 7 1 0 0.900928 3.353055 2.099657 8 6 0 1.048477 3.787325 0.030736 9 1 0 2.131615 3.879743 0.029014 10 1 0 0.573857 3.951515 -0.935996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089401 0.000000 3 H 1.087074 1.833764 0.000000 4 C 1.333425 2.138286 2.116204 0.000000 5 H 2.119070 3.111282 2.465642 1.100812 0.000000 6 C 2.458609 2.756998 3.451341 1.457355 2.175255 7 H 3.369037 3.781794 4.264564 2.175195 2.451234 8 C 2.970808 2.783857 4.046012 2.458640 3.369133 9 H 4.046035 3.800557 5.125716 3.451336 4.264595 10 H 2.783805 2.284750 3.800425 2.756974 3.781829 6 7 8 9 10 6 C 0.000000 7 H 1.100813 0.000000 8 C 1.333456 2.119150 0.000000 9 H 2.116182 2.465675 1.087074 0.000000 10 H 2.138278 3.111321 1.089401 1.833850 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483826 -0.507466 0.068229 2 1 0 -1.090035 -1.485635 0.341926 3 1 0 -2.561997 -0.470809 -0.065688 4 6 0 -0.723038 0.576059 -0.090512 5 1 0 -1.172309 1.544854 -0.357679 6 6 0 0.723033 0.576064 0.090494 7 1 0 1.172194 1.544883 0.357764 8 6 0 1.483848 -0.507485 -0.068206 9 1 0 2.562041 -0.470670 0.065489 10 1 0 1.089999 -1.485648 -0.341839 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5046304 5.9740971 4.6957157 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 68.7948607268 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: "\\ic.ac.uk\homes\ft311\3rdyearphyscomp\butadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000018 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPDDG) = 0.459153884043E-01 A.U. after 8 cycles NFock= 7 Conv=0.90D-08 -V/T= 1.0034 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 0.000023899 0.000009952 0.000007028 2 1 -0.000020189 -0.000004559 -0.000006635 3 1 -0.000002483 -0.000007672 -0.000013317 4 6 0.000080242 0.000011658 0.000011500 5 1 0.000001527 0.000001426 -0.000007028 6 6 -0.000064898 -0.000018945 -0.000007595 7 1 0.000004668 0.000008301 -0.000009664 8 6 -0.000050219 -0.000003056 0.000059248 9 1 0.000001511 -0.000002082 -0.000023138 10 1 0.000025942 0.000004976 -0.000010401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080242 RMS 0.000026075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083855 RMS 0.000018884 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 9 8 11 10 13 12 15 14 17 18 16 20 21 19 22 23 24 DE= -1.50D-07 DEPred=-1.66D-07 R= 9.01D-01 Trust test= 9.01D-01 RLast= 3.59D-03 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 1 0 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.01875 0.02268 0.02750 0.02900 Eigenvalues --- 0.04070 0.04639 0.11702 0.15008 0.15702 Eigenvalues --- 0.15993 0.16027 0.16517 0.22081 0.31598 Eigenvalues --- 0.36496 0.37118 0.37227 0.37229 0.37257 Eigenvalues --- 0.37611 0.48990 0.80913 0.88141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-2.10871004D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90880 0.09019 0.00101 Iteration 1 RMS(Cart)= 0.00008277 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05867 0.00000 0.00000 -0.00001 -0.00001 2.05866 R2 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R3 2.51981 0.00001 0.00000 0.00000 0.00000 2.51981 R4 2.08023 -0.00001 -0.00001 0.00000 -0.00001 2.08023 R5 2.75400 -0.00008 -0.00005 -0.00013 -0.00018 2.75382 R6 2.08023 -0.00001 -0.00001 -0.00001 -0.00001 2.08022 R7 2.51987 -0.00003 -0.00001 -0.00003 -0.00004 2.51983 R8 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R9 2.05867 0.00000 0.00000 -0.00002 -0.00001 2.05866 A1 2.00396 -0.00003 0.00002 -0.00020 -0.00018 2.00378 A2 2.15710 0.00002 -0.00001 0.00015 0.00013 2.15723 A3 2.12212 0.00001 -0.00001 0.00005 0.00004 2.12216 A4 2.10734 0.00000 0.00002 -0.00005 -0.00003 2.10732 A5 2.15478 -0.00001 0.00001 -0.00004 -0.00003 2.15475 A6 2.02095 0.00000 -0.00003 0.00008 0.00005 2.02101 A7 2.02086 0.00001 -0.00004 0.00017 0.00013 2.02100 A8 2.15479 -0.00001 0.00000 -0.00004 -0.00003 2.15475 A9 2.10743 -0.00001 0.00003 -0.00013 -0.00010 2.10733 A10 2.12203 0.00001 -0.00002 0.00011 0.00010 2.12213 A11 2.15704 0.00002 -0.00001 0.00018 0.00017 2.15721 A12 2.00410 -0.00003 0.00003 -0.00030 -0.00026 2.00384 D1 -3.13028 0.00000 0.00001 -0.00004 -0.00003 -3.13031 D2 -0.00519 0.00000 0.00002 -0.00006 -0.00003 -0.00522 D3 0.00644 0.00000 -0.00007 0.00001 -0.00006 0.00638 D4 3.13154 0.00000 -0.00006 0.00000 -0.00006 3.13148 D5 -2.70020 0.00000 0.00015 -0.00019 -0.00004 -2.70024 D6 0.45699 0.00000 0.00014 -0.00007 0.00007 0.45706 D7 0.42565 0.00000 0.00016 -0.00020 -0.00004 0.42561 D8 -2.70035 0.00000 0.00015 -0.00009 0.00006 -2.70028 D9 3.13127 0.00000 0.00009 -0.00004 0.00005 3.13132 D10 -0.00522 0.00000 -0.00001 -0.00001 -0.00002 -0.00524 D11 0.00602 0.00001 0.00008 0.00008 0.00016 0.00618 D12 -3.13047 0.00000 -0.00002 0.00011 0.00009 -3.13038 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.175273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1008 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4574 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.1008 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0871 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.8183 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5929 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.5883 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.7419 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4597 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7921 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.7869 -DE/DX = 0.0 ! ! A8 A(4,6,8) 123.4601 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.7469 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.5835 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.5893 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.8267 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.3521 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2972 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3691 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.424 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -154.71 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 26.1837 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 24.3879 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -154.7184 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.4086 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.299 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.345 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.3626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825017 3.041806 0.144470 2 1 0 -1.416244 2.833021 -0.843512 3 1 0 -2.905706 2.951280 0.219599 4 6 0 -1.077536 3.378654 1.196054 5 1 0 -1.539520 3.569396 2.176857 6 6 0 0.373855 3.499826 1.144439 7 1 0 0.900928 3.353055 2.099657 8 6 0 1.048477 3.787325 0.030736 9 1 0 2.131615 3.879743 0.029014 10 1 0 0.573857 3.951515 -0.935996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089401 0.000000 3 H 1.087074 1.833764 0.000000 4 C 1.333425 2.138286 2.116204 0.000000 5 H 2.119070 3.111282 2.465642 1.100812 0.000000 6 C 2.458609 2.756998 3.451341 1.457355 2.175255 7 H 3.369037 3.781794 4.264564 2.175195 2.451234 8 C 2.970808 2.783857 4.046012 2.458640 3.369133 9 H 4.046035 3.800557 5.125716 3.451336 4.264595 10 H 2.783805 2.284750 3.800425 2.756974 3.781829 6 7 8 9 10 6 C 0.000000 7 H 1.100813 0.000000 8 C 1.333456 2.119150 0.000000 9 H 2.116182 2.465675 1.087074 0.000000 10 H 2.138278 3.111321 1.089401 1.833850 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483826 -0.507466 0.068229 2 1 0 -1.090035 -1.485635 0.341926 3 1 0 -2.561997 -0.470809 -0.065688 4 6 0 -0.723038 0.576059 -0.090512 5 1 0 -1.172309 1.544854 -0.357679 6 6 0 0.723033 0.576064 0.090494 7 1 0 1.172194 1.544883 0.357764 8 6 0 1.483848 -0.507485 -0.068206 9 1 0 2.562041 -0.470670 0.065489 10 1 0 1.089999 -1.485648 -0.341839 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5046304 5.9740971 4.6957157 ********************************************************************** 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 -- -1.35938 -1.09359 -0.85843 -0.68496 -0.63707 Alpha occ. eigenvalues -- -0.58404 -0.53739 -0.46426 -0.44481 -0.42994 Alpha occ. eigenvalues -- -0.35322 Alpha virt. eigenvalues -- 0.01136 0.07247 0.11048 0.12818 0.14593 Alpha virt. eigenvalues -- 0.15349 0.15967 0.18890 0.20119 0.22055 Alpha virt. eigenvalues -- 0.22582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259019 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.868401 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.872979 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857451 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142167 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.857452 0.000000 0.000000 0.000000 8 C 0.000000 4.259004 0.000000 0.000000 9 H 0.000000 0.000000 0.872974 0.000000 10 H 0.000000 0.000000 0.000000 0.868393 Mulliken charges: 1 1 C -0.259019 2 H 0.131599 3 H 0.127021 4 C -0.142159 5 H 0.142549 6 C -0.142167 7 H 0.142548 8 C -0.259004 9 H 0.127026 10 H 0.131607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000399 4 C 0.000390 6 C 0.000381 8 C -0.000372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0625 Z= -0.0001 Tot= 0.0625 N-N= 6.879486072681D+01 E-N=-1.091469552022D+02 KE=-1.345673610457D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP48|FOpt|RPDDG|ZDO|C4H6|FT311|24-Oct-2013 |0||# opt pddg geom=connectivity||butadiene_optimisation||0,1|C,-1.825 0166743,3.0418057423,0.1444695508|H,-1.4162442969,2.8330209694,-0.8435 124109|H,-2.9057063594,2.9512799305,0.2195992291|C,-1.0775360108,3.378 6543866,1.1960536293|H,-1.5395203468,3.5693962637,2.1768566065|C,0.373 8554852,3.499825798,1.1444387205|H,0.9009277186,3.3530551828,2.0996572 091|C,1.048477362,3.7873249108,0.0307361437|H,2.1316145221,3.879743495 ,0.0290140462|H,0.5738566804,3.9515152608,-0.9359960044||Version=EM64W -G09RevD.01|State=1-A|HF=0.0459154|RMSD=8.991e-009|RMSF=2.607e-005|Dip ole=0.0008145,0.0005788,0.0245624|PG=C01 [X(C4H6)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 8 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 20:00:28 2013.