Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation .chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- Cis-butadiene - Optimisation ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.80287 1.52977 0. H -2.26971 0.60207 -0.00179 H -3.87287 1.52977 0.0018 C -2.1276 2.70475 0. H -2.38853 3.26608 -0.87277 C -0.61298 2.42635 -0.00253 C -0.10984 1.1996 -0.00436 H 0.01667 3.3262 -0.00268 H 0.97033 1.00106 -0.00615 H -0.73948 0.29976 -0.00422 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) 1.3552 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) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 119.9889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9889 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -179.9987 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -120.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 60.0013 estimate D2E/DX2 ! ! D9 D(4,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0016 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802875 1.529774 0.000000 2 1 0 -2.269713 0.602070 -0.001793 3 1 0 -3.872873 1.529773 0.001799 4 6 0 -2.127601 2.704751 0.000000 5 1 0 -2.388525 3.266081 -0.872770 6 6 0 -0.612977 2.426349 -0.002534 7 6 0 -0.109837 1.199605 -0.004362 8 1 0 0.016668 3.326198 -0.002682 9 1 0 0.970332 1.001059 -0.006151 10 1 0 -0.739483 0.299756 -0.004218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 1.987002 2.805294 2.446002 1.070000 0.000000 6 C 2.366328 2.464298 3.380946 1.540000 2.148263 7 C 2.713205 2.241008 3.777498 2.517311 3.196385 8 H 3.343198 3.556461 4.284355 2.232508 2.558441 9 H 3.810075 3.264522 4.871985 3.535505 4.142858 10 H 2.402197 1.559809 3.366173 2.776850 3.503257 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327697 -0.573066 -0.024507 2 1 0 0.668633 -1.413352 0.042240 3 1 0 2.386619 -0.725894 -0.039590 4 6 0 0.825863 0.684089 -0.090006 5 1 0 1.182168 1.254173 0.742431 6 6 0 -0.712527 0.625383 -0.051160 7 6 0 -1.384246 -0.514610 0.034053 8 1 0 -1.208181 1.604233 -0.099778 9 1 0 -2.481365 -0.556478 0.061737 10 1 0 -0.888593 -1.493459 0.082675 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4536029 6.7201534 4.9943250 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8216270035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.118190182798 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0088 ********************************************************************** 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 -- -1.34039 -1.11357 -0.87906 -0.70297 -0.62153 Alpha occ. eigenvalues -- -0.55215 -0.51091 -0.47291 -0.43187 -0.40372 Alpha occ. eigenvalues -- -0.34689 Alpha virt. eigenvalues -- 0.00802 0.06118 0.13705 0.14851 0.16451 Alpha virt. eigenvalues -- 0.17096 0.18610 0.18803 0.19783 0.20698 Alpha virt. eigenvalues -- 0.21520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194414 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880310 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153650 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846635 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156657 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.231156 0.000000 0.000000 0.000000 8 H 0.000000 0.874825 0.000000 0.000000 9 H 0.000000 0.000000 0.885468 0.000000 10 H 0.000000 0.000000 0.000000 0.887505 Mulliken charges: 1 1 C -0.194414 2 H 0.119690 3 H 0.110619 4 C -0.153650 5 H 0.153365 6 C -0.156657 7 C -0.231156 8 H 0.125175 9 H 0.114532 10 H 0.112495 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035896 4 C -0.000285 6 C -0.031482 7 C -0.004129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0277 Y= -0.5544 Z= 0.7951 Tot= 0.9697 N-N= 7.082162700350D+01 E-N=-1.132823448114D+02 KE=-1.337258951444D+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 -0.016471321 0.032413638 0.013470719 2 1 -0.011535673 -0.023994673 0.015632504 3 1 -0.020801864 -0.005586179 -0.004596940 4 6 0.075397195 -0.078727624 -0.043064004 5 1 -0.016249637 0.050728010 0.005766841 6 6 -0.037271135 0.031780495 0.012079941 7 6 0.014171585 -0.002191383 0.000923698 8 1 0.000048045 0.000505412 0.000141698 9 1 -0.000117988 0.000793165 -0.000601137 10 1 0.012830793 -0.005720862 0.000246679 ------------------------------------------------------------------- Cartesian Forces: Max 0.078727624 RMS 0.027386024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123887360 RMS 0.030262755 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.02681 0.02681 0.03069 Eigenvalues --- 0.03069 0.04448 0.12077 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23488 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.60481 RFO step: Lambda=-1.07531533D-01 EMin= 2.36824123D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.22798856 RMS(Int)= 0.01812990 Iteration 2 RMS(Cart)= 0.04447291 RMS(Int)= 0.00488166 Iteration 3 RMS(Cart)= 0.00120691 RMS(Int)= 0.00484392 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00484392 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00484392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01503 0.00000 0.01919 0.01919 2.04120 R2 2.02201 0.02079 0.00000 0.02655 0.02655 2.04856 R3 2.56096 0.02186 0.00000 0.02071 0.02071 2.58167 R4 2.02201 0.02587 0.00000 0.03304 0.03304 2.05504 R5 2.91018 -0.01474 0.00000 -0.02300 -0.02300 2.88718 R6 2.50562 0.01679 0.00000 0.01444 0.01444 2.52006 R7 2.07542 0.00044 0.00000 0.00061 0.00061 2.07602 R8 2.07542 -0.00026 0.00000 -0.00035 -0.00035 2.07507 R9 2.07542 -0.00267 0.00000 -0.00366 -0.00366 2.07175 A1 2.09241 -0.01858 0.00000 -0.04255 -0.04281 2.04960 A2 2.09836 0.02585 0.00000 0.05921 0.05894 2.15730 A3 2.09241 -0.00727 0.00000 -0.01666 -0.01692 2.07549 A4 1.91063 -0.00492 0.00000 0.05117 0.03742 1.94805 A5 1.91063 0.12389 0.00000 0.23938 0.22725 2.13788 A6 1.91063 -0.02361 0.00000 -0.00800 -0.02594 1.88469 A7 2.14180 0.05734 0.00000 0.10727 0.10727 2.24907 A8 1.99956 -0.02893 0.00000 -0.05423 -0.05423 1.94532 A9 2.14183 -0.02841 0.00000 -0.05304 -0.05304 2.08879 A10 2.14180 -0.01059 0.00000 -0.02426 -0.02426 2.11754 A11 2.14183 0.01961 0.00000 0.04491 0.04491 2.18674 A12 1.99956 -0.00902 0.00000 -0.02065 -0.02065 1.97890 D1 2.09420 0.03562 0.00000 0.14636 0.15173 2.24593 D2 -0.00019 -0.00831 0.00000 -0.02177 -0.02714 -0.02734 D3 -1.04739 0.02602 0.00000 0.10256 0.10793 -0.93946 D4 3.14140 -0.01791 0.00000 -0.06557 -0.07093 3.07046 D5 0.00000 0.02725 0.00000 0.09978 0.10016 0.10016 D6 -3.14157 0.02735 0.00000 0.10027 0.10065 -3.04092 D7 -2.09439 -0.02813 0.00000 -0.10457 -0.10495 -2.19935 D8 1.04722 -0.02803 0.00000 -0.10409 -0.10447 0.94275 D9 -3.14157 -0.00047 0.00000 -0.00207 -0.00207 3.13954 D10 0.00003 -0.00018 0.00000 -0.00079 -0.00079 -0.00076 D11 0.00000 -0.00058 0.00000 -0.00259 -0.00259 -0.00259 D12 -3.14159 -0.00029 0.00000 -0.00131 -0.00131 3.14029 Item Value Threshold Converged? Maximum Force 0.123887 0.000450 NO RMS Force 0.030263 0.000300 NO Maximum Displacement 0.838536 0.001800 NO RMS Displacement 0.265137 0.001200 NO Predicted change in Energy=-5.492756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999922 1.544996 0.002308 2 1 0 -2.713447 0.504823 0.054353 3 1 0 -4.059079 1.773592 0.035422 4 6 0 -2.103358 2.574336 -0.052699 5 1 0 -2.319569 3.250305 -0.876675 6 6 0 -0.592670 2.350035 -0.010509 7 6 0 0.083252 1.200541 -0.023486 8 1 0 -0.046199 3.301893 0.036637 9 1 0 1.180693 1.183164 0.009659 10 1 0 -0.366583 0.201733 -0.067722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080156 0.000000 3 H 1.084051 1.849557 0.000000 4 C 1.366160 2.160221 2.115136 0.000000 5 H 2.035576 2.925684 2.457335 1.087482 0.000000 6 C 2.538329 2.811887 3.514312 1.527831 2.131410 7 C 3.102462 2.882986 4.182196 2.582523 3.271545 8 H 3.436909 3.864987 4.294055 2.183855 2.450512 9 H 4.196250 3.953033 5.272995 3.567105 4.160588 10 H 2.956981 2.369502 4.014463 2.940384 3.709765 6 7 8 9 10 6 C 0.000000 7 C 1.333557 0.000000 8 H 1.098584 2.106193 0.000000 9 H 2.122925 1.098079 2.448470 0.000000 10 H 2.160924 1.096324 3.118418 1.833918 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 1.552748 -0.508547 -0.027598 2 1 0 1.152032 -1.511149 0.003271 3 1 0 2.630187 -0.402814 -0.083406 4 6 0 0.776666 0.615562 -0.049189 5 1 0 1.077455 1.324825 0.718332 6 6 0 -0.750005 0.558650 -0.066699 7 6 0 -1.548988 -0.503778 0.039350 8 1 0 -1.188138 1.559034 -0.185685 9 1 0 -2.641931 -0.401096 0.012746 10 1 0 -1.212132 -1.540121 0.159557 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7581323 5.5043603 4.4022078 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.4755396426 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.004521 0.003291 -0.013960 Ang= 1.72 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(RAM1) = 0.885595252385E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0066 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 0.025122431 0.035559781 0.011467856 2 1 0.002994205 -0.010166124 0.014461542 3 1 -0.010730806 -0.001360180 -0.007211638 4 6 0.047806610 -0.076147758 -0.043138519 5 1 -0.009898337 0.036965775 0.014297988 6 6 -0.046678143 0.006223021 0.009560080 7 6 -0.007341775 0.003476045 0.000835511 8 1 0.001222111 0.003349811 0.000144304 9 1 0.000872857 0.000996796 -0.000521231 10 1 -0.003369154 0.001102832 0.000104108 ------------------------------------------------------------------- Cartesian Forces: Max 0.076147758 RMS 0.023476486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056618076 RMS 0.014479814 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.96D-02 DEPred=-5.49D-02 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.0454D-01 1.2204D+00 Trust test= 5.39D-01 RLast= 4.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01750 0.02639 0.02691 0.03069 Eigenvalues --- 0.03069 0.03495 0.13762 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16433 0.22229 0.24340 Eigenvalues --- 0.33858 0.33871 0.33875 0.36486 0.37212 Eigenvalues --- 0.37230 0.46776 0.59360 0.75480 RFO step: Lambda=-1.48250440D-01 EMin= 2.36821898D-03 Quartic linear search produced a step of 1.32607. Iteration 1 RMS(Cart)= 0.13915570 RMS(Int)= 0.10598272 Iteration 2 RMS(Cart)= 0.06710849 RMS(Int)= 0.03953322 Iteration 3 RMS(Cart)= 0.02005967 RMS(Int)= 0.03295818 Iteration 4 RMS(Cart)= 0.00058786 RMS(Int)= 0.03295150 Iteration 5 RMS(Cart)= 0.00002002 RMS(Int)= 0.03295150 Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.03295150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04120 0.01128 0.02545 0.02715 0.05260 2.09380 R2 2.04856 0.00998 0.03521 0.01715 0.05236 2.10092 R3 2.58167 -0.02876 0.02746 -0.09827 -0.07081 2.51086 R4 2.05504 0.01411 0.04381 0.02750 0.07131 2.12635 R5 2.88718 -0.05662 -0.03049 -0.23419 -0.26469 2.62249 R6 2.52006 -0.00980 0.01915 -0.03885 -0.01970 2.50036 R7 2.07602 0.00352 0.00080 0.01323 0.01404 2.09006 R8 2.07507 0.00084 -0.00047 0.00349 0.00302 2.07809 R9 2.07175 0.00037 -0.00486 0.00385 -0.00101 2.07074 A1 2.04960 -0.00239 -0.05677 -0.01086 -0.07095 1.97865 A2 2.15730 -0.00231 0.07816 -0.02133 0.05358 2.21088 A3 2.07549 0.00452 -0.02244 0.02867 0.00297 2.07846 A4 1.94805 0.01737 0.04962 0.23802 0.18667 2.13472 A5 2.13788 -0.00430 0.30135 -0.06434 0.13269 2.27057 A6 1.88469 0.00478 -0.03440 0.12409 -0.01769 1.86701 A7 2.24907 -0.01254 0.14225 -0.10194 0.04030 2.28937 A8 1.94532 0.00564 -0.07191 0.04717 -0.02474 1.92058 A9 2.08879 0.00690 -0.07033 0.05477 -0.01556 2.07323 A10 2.11754 0.00106 -0.03217 0.00909 -0.02308 2.09446 A11 2.18674 -0.00418 0.05955 -0.03043 0.02911 2.21585 A12 1.97890 0.00312 -0.02738 0.02133 -0.00606 1.97285 D1 2.24593 0.02348 0.20120 0.39505 0.61799 2.86392 D2 -0.02734 0.00012 -0.03599 -0.01249 -0.07073 -0.09807 D3 -0.93946 0.01856 0.14313 0.29696 0.46233 -0.47713 D4 3.07046 -0.00481 -0.09406 -0.11059 -0.22639 2.84407 D5 0.10016 0.01363 0.13282 0.21473 0.32981 0.42998 D6 -3.04092 0.01368 0.13347 0.21587 0.33160 -2.70932 D7 -2.19935 -0.01450 -0.13918 -0.23231 -0.35375 -2.55310 D8 0.94275 -0.01445 -0.13853 -0.23116 -0.35196 0.59079 D9 3.13954 -0.00049 -0.00274 -0.00706 -0.00980 3.12974 D10 -0.00076 -0.00012 -0.00104 -0.00197 -0.00302 -0.00378 D11 -0.00259 -0.00054 -0.00344 -0.00829 -0.01172 -0.01431 D12 3.14029 -0.00018 -0.00174 -0.00320 -0.00494 3.13535 Item Value Threshold Converged? Maximum Force 0.056618 0.000450 NO RMS Force 0.014480 0.000300 NO Maximum Displacement 0.399262 0.001800 NO RMS Displacement 0.186116 0.001200 NO Predicted change in Energy=-2.901404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010360 1.531939 -0.030768 2 1 0 -2.897976 0.470260 0.265634 3 1 0 -4.056512 1.901354 0.040681 4 6 0 -2.030992 2.403373 -0.247248 5 1 0 -2.199057 3.374320 -0.790500 6 6 0 -0.661164 2.271043 -0.068507 7 6 0 0.116057 1.200334 -0.054828 8 1 0 -0.201238 3.265042 0.085433 9 1 0 1.200118 1.309603 0.094046 10 1 0 -0.195759 0.158148 -0.186654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107992 0.000000 3 H 1.111759 1.854951 0.000000 4 C 1.328691 2.179824 2.106575 0.000000 5 H 2.151691 3.168197 2.512097 1.125215 0.000000 6 C 2.463011 2.890986 3.417160 1.387765 2.025737 7 C 3.144045 3.117707 4.232125 2.468633 3.259936 8 H 3.302774 3.887888 4.089595 2.049671 2.184143 9 H 4.218191 4.186682 5.290102 3.428248 4.074294 10 H 3.135854 2.757527 4.242153 2.900480 3.836873 6 7 8 9 10 6 C 0.000000 7 C 1.323131 0.000000 8 H 1.106012 2.093650 0.000000 9 H 2.101228 1.099678 2.405746 0.000000 10 H 2.166768 1.095791 3.118790 1.831150 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 1.573773 -0.472408 -0.030767 2 1 0 1.347119 -1.545868 -0.185549 3 1 0 2.651256 -0.227158 -0.152795 4 6 0 0.693673 0.517614 0.072682 5 1 0 0.970359 1.527789 0.483900 6 6 0 -0.685248 0.507630 -0.083421 7 6 0 -1.569353 -0.468337 0.045122 8 1 0 -1.042166 1.515979 -0.364677 9 1 0 -2.638557 -0.266206 -0.113741 10 1 0 -1.365085 -1.511530 0.311164 --------------------------------------------------------------------- Rotational constants (GHZ): 23.1429580 5.5379792 4.5263904 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9963552989 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008311 0.003690 -0.001097 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(RAM1) = 0.624487551450E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0047 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 -0.017535529 -0.001461023 0.017593456 2 1 0.004153563 0.009155021 -0.000092259 3 1 0.004400848 -0.006249428 -0.011105297 4 6 -0.046602811 0.009993106 -0.031270430 5 1 -0.014084996 -0.002598987 0.012582813 6 6 0.050817925 0.001068316 0.010243269 7 6 0.014093008 -0.013758122 0.001212915 8 1 0.008283451 0.003400120 0.001291795 9 1 0.001462042 -0.000815158 0.000436823 10 1 -0.004987503 0.001266155 -0.000893084 ------------------------------------------------------------------- Cartesian Forces: Max 0.050817925 RMS 0.016026009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071194464 RMS 0.014493894 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= -2.61D-02 DEPred=-2.90D-02 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 8.4853D-01 3.3819D+00 Trust test= 9.00D-01 RLast= 1.13D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01751 0.02183 0.02540 0.03019 Eigenvalues --- 0.03069 0.03077 0.15283 0.15990 0.16000 Eigenvalues --- 0.16000 0.16186 0.16394 0.21990 0.25702 Eigenvalues --- 0.33870 0.33875 0.34109 0.36003 0.37205 Eigenvalues --- 0.37243 0.46668 0.59225 0.81841 RFO step: Lambda=-2.14079882D-02 EMin= 2.36881334D-03 Quartic linear search produced a step of -0.18042. Iteration 1 RMS(Cart)= 0.12151465 RMS(Int)= 0.01103054 Iteration 2 RMS(Cart)= 0.00959269 RMS(Int)= 0.00389109 Iteration 3 RMS(Cart)= 0.00011622 RMS(Int)= 0.00388969 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00388969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09380 -0.00838 -0.00949 -0.01412 -0.02361 2.07019 R2 2.10092 -0.00693 -0.00945 -0.01376 -0.02320 2.07772 R3 2.51086 0.00671 0.01278 -0.00521 0.00756 2.51843 R4 2.12635 -0.00621 -0.01287 -0.01195 -0.02481 2.10154 R5 2.62249 0.07119 0.04776 0.13511 0.18286 2.80536 R6 2.50036 0.01698 0.00355 0.01338 0.01694 2.51729 R7 2.09006 0.00668 -0.00253 0.01494 0.01240 2.10246 R8 2.07809 0.00142 -0.00055 0.00333 0.00279 2.08087 R9 2.07074 0.00032 0.00018 0.00165 0.00183 2.07258 A1 1.97865 0.00203 0.01280 0.01719 0.02878 2.00743 A2 2.21088 -0.00865 -0.00967 -0.04589 -0.05676 2.15412 A3 2.07846 0.00781 -0.00054 0.04244 0.04070 2.11916 A4 2.13472 -0.00840 -0.03368 -0.00254 -0.02646 2.10827 A5 2.27057 -0.01066 -0.02394 -0.06652 -0.08064 2.18992 A6 1.86701 0.01950 0.00319 0.10490 0.11795 1.98496 A7 2.28937 -0.01137 -0.00727 -0.06727 -0.07455 2.21483 A8 1.92058 0.01206 0.00446 0.05809 0.06255 1.98313 A9 2.07323 -0.00069 0.00281 0.00918 0.01198 2.08521 A10 2.09446 0.00489 0.00416 0.02548 0.02965 2.12411 A11 2.21585 -0.00783 -0.00525 -0.04493 -0.05018 2.16567 A12 1.97285 0.00294 0.00109 0.01944 0.02053 1.99338 D1 2.86392 0.00476 -0.11150 0.24539 0.12893 2.99284 D2 -0.09807 -0.00068 0.01276 -0.05856 -0.04091 -0.13897 D3 -0.47713 0.01287 -0.08342 0.33744 0.24913 -0.22800 D4 2.84407 0.00743 0.04085 0.03348 0.07930 2.92337 D5 0.42998 0.00127 -0.05951 0.12000 0.06569 0.49567 D6 -2.70932 0.00150 -0.05983 0.12451 0.06992 -2.63940 D7 -2.55310 -0.00173 0.06382 -0.14224 -0.08366 -2.63675 D8 0.59079 -0.00149 0.06350 -0.13774 -0.07943 0.51136 D9 3.12974 0.00039 0.00177 0.00368 0.00542 3.13517 D10 -0.00378 0.00039 0.00054 0.00544 0.00597 0.00219 D11 -0.01431 0.00015 0.00211 -0.00112 0.00102 -0.01329 D12 3.13535 0.00016 0.00089 0.00065 0.00156 3.13692 Item Value Threshold Converged? Maximum Force 0.071194 0.000450 NO RMS Force 0.014494 0.000300 NO Maximum Displacement 0.300856 0.001800 NO RMS Displacement 0.123928 0.001200 NO Predicted change in Energy=-1.488301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983893 1.536123 -0.014792 2 1 0 -2.738769 0.522286 0.320122 3 1 0 -4.056956 1.775433 -0.025882 4 6 0 -2.064082 2.455191 -0.306913 5 1 0 -2.353353 3.421301 -0.775620 6 6 0 -0.604734 2.318801 -0.071252 7 6 0 0.099358 1.188244 -0.047286 8 1 0 -0.088924 3.288767 0.104620 9 1 0 1.186058 1.186969 0.130523 10 1 0 -0.331587 0.192299 -0.206230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095499 0.000000 3 H 1.099480 1.851408 0.000000 4 C 1.332694 2.141144 2.124287 0.000000 5 H 2.128459 3.123057 2.484603 1.112085 0.000000 6 C 2.505229 2.816868 3.495017 1.484532 2.183875 7 C 3.102984 2.938274 4.197641 2.520522 3.395998 8 H 3.386276 3.836866 4.248822 2.182993 2.433111 9 H 4.187065 3.985225 5.278252 3.516127 4.282612 10 H 2.979470 2.486054 4.051816 2.851729 3.852038 6 7 8 9 10 6 C 0.000000 7 C 1.332095 0.000000 8 H 1.112576 2.114408 0.000000 9 H 2.128072 1.101152 2.458415 0.000000 10 H 2.148217 1.096760 3.121478 1.845539 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 1.546131 -0.499684 -0.060609 2 1 0 1.180079 -1.516405 -0.240618 3 1 0 2.639076 -0.385713 -0.097179 4 6 0 0.743207 0.551086 0.104524 5 1 0 1.151564 1.535122 0.423348 6 6 0 -0.728312 0.550135 -0.091606 7 6 0 -1.554530 -0.483954 0.058397 8 1 0 -1.137445 1.537236 -0.401553 9 1 0 -2.639171 -0.386423 -0.104631 10 1 0 -1.233075 -1.489314 0.356391 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4599926 5.5438413 4.4732415 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.6170669434 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001678 -0.004703 0.003604 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.518436453544E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848534 0.003636820 0.004509729 2 1 0.001090042 -0.000305507 0.002720160 3 1 0.000319876 -0.002440648 -0.005952657 4 6 0.027662260 -0.000449629 -0.000567409 5 1 0.001318217 -0.003157879 0.006718846 6 6 -0.023049503 0.005884062 -0.005166623 7 6 -0.000721380 -0.000240022 -0.000309333 8 1 -0.003863306 -0.003765500 -0.001669389 9 1 -0.001812059 0.000422041 0.000186162 10 1 -0.001792680 0.000416262 -0.000469486 ------------------------------------------------------------------- Cartesian Forces: Max 0.027662260 RMS 0.007163099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032137852 RMS 0.006247841 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= -1.06D-02 DEPred=-1.49D-02 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 1.4270D+00 1.2908D+00 Trust test= 7.13D-01 RLast= 4.30D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01725 0.02322 0.02398 0.02977 Eigenvalues --- 0.03069 0.03077 0.14984 0.15916 0.16000 Eigenvalues --- 0.16000 0.16161 0.16251 0.21787 0.26268 Eigenvalues --- 0.33870 0.33874 0.34452 0.36919 0.37207 Eigenvalues --- 0.37737 0.51752 0.59058 0.90282 RFO step: Lambda=-3.71426415D-03 EMin= 2.36856625D-03 Quartic linear search produced a step of -0.10425. Iteration 1 RMS(Cart)= 0.05255646 RMS(Int)= 0.00340853 Iteration 2 RMS(Cart)= 0.00330277 RMS(Int)= 0.00063250 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00063245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07019 0.00136 0.00246 -0.00168 0.00078 2.07098 R2 2.07772 -0.00078 0.00242 -0.00470 -0.00229 2.07543 R3 2.51843 -0.00189 -0.00079 0.00551 0.00472 2.52315 R4 2.10154 -0.00592 0.00259 -0.01635 -0.01377 2.08777 R5 2.80536 -0.03214 -0.01906 -0.03149 -0.05056 2.75480 R6 2.51729 -0.00281 -0.00177 0.00482 0.00306 2.52035 R7 2.10246 -0.00534 -0.00129 -0.01007 -0.01136 2.09111 R8 2.08087 -0.00176 -0.00029 -0.00383 -0.00412 2.07675 R9 2.07258 0.00039 -0.00019 0.00069 0.00050 2.07307 A1 2.00743 0.00019 -0.00300 -0.00075 -0.00581 2.00163 A2 2.15412 -0.00153 0.00592 -0.00579 -0.00193 2.15220 A3 2.11916 0.00156 -0.00424 0.01547 0.00918 2.12834 A4 2.10827 0.00218 0.00276 -0.01649 -0.01347 2.09480 A5 2.18992 -0.00366 0.00841 0.00352 0.01220 2.20212 A6 1.98496 0.00148 -0.01230 0.01327 0.00124 1.98620 A7 2.21483 -0.00641 0.00777 -0.01557 -0.00780 2.20703 A8 1.98313 0.00139 -0.00652 0.00669 0.00017 1.98330 A9 2.08521 0.00502 -0.00125 0.00889 0.00764 2.09285 A10 2.12411 0.00064 -0.00309 0.00503 0.00193 2.12604 A11 2.16567 -0.00224 0.00523 -0.01214 -0.00691 2.15875 A12 1.99338 0.00159 -0.00214 0.00715 0.00501 1.99838 D1 2.99284 0.00219 -0.01344 0.08116 0.06796 3.06080 D2 -0.13897 0.00210 0.00426 0.04099 0.04509 -0.09388 D3 -0.22800 0.00567 -0.02597 0.22425 0.19843 -0.02957 D4 2.92337 0.00559 -0.00827 0.18407 0.17556 3.09893 D5 0.49567 -0.00016 -0.00685 -0.01189 -0.01894 0.47672 D6 -2.63940 -0.00024 -0.00729 -0.01353 -0.02103 -2.66043 D7 -2.63675 -0.00024 0.00872 -0.04944 -0.04051 -2.67726 D8 0.51136 -0.00033 0.00828 -0.05108 -0.04259 0.46877 D9 3.13517 0.00035 -0.00057 0.01107 0.01050 -3.13752 D10 0.00219 0.00013 -0.00062 0.00500 0.00437 0.00656 D11 -0.01329 0.00042 -0.00011 0.01278 0.01267 -0.00062 D12 3.13692 0.00021 -0.00016 0.00671 0.00655 -3.13972 Item Value Threshold Converged? Maximum Force 0.032138 0.000450 NO RMS Force 0.006248 0.000300 NO Maximum Displacement 0.206066 0.001800 NO RMS Displacement 0.052774 0.001200 NO Predicted change in Energy=-2.358861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971721 1.543667 0.013524 2 1 0 -2.729896 0.538043 0.375833 3 1 0 -4.043435 1.732314 -0.134928 4 6 0 -2.045647 2.458716 -0.282807 5 1 0 -2.346459 3.429344 -0.716370 6 6 0 -0.608529 2.326326 -0.077180 7 6 0 0.087413 1.188793 -0.055451 8 1 0 -0.091273 3.292657 0.074932 9 1 0 1.173756 1.177345 0.110271 10 1 0 -0.361092 0.198210 -0.200535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095913 0.000000 3 H 1.098270 1.847307 0.000000 4 C 1.335192 2.142658 2.130889 0.000000 5 H 2.116477 3.114410 2.469355 1.104800 0.000000 6 C 2.491075 2.811294 3.486368 1.457778 2.155368 7 C 3.080421 2.923476 4.167210 2.492857 3.373516 8 H 3.370417 3.826325 4.254209 2.154764 2.393889 9 H 4.162755 3.964559 5.252351 3.487259 4.259899 10 H 2.944734 2.461487 3.989665 2.820351 3.827269 6 7 8 9 10 6 C 0.000000 7 C 1.333712 0.000000 8 H 1.106565 2.115460 0.000000 9 H 2.128811 1.098971 2.464973 0.000000 10 H 2.146000 1.097023 3.118378 1.846906 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 1.538374 -0.492872 -0.072323 2 1 0 1.180213 -1.506723 -0.284108 3 1 0 2.627165 -0.405643 0.042229 4 6 0 0.724633 0.552742 0.092771 5 1 0 1.139052 1.535812 0.379850 6 6 0 -0.722292 0.553403 -0.084782 7 6 0 -1.539131 -0.490685 0.061645 8 1 0 -1.133455 1.539562 -0.372745 9 1 0 -2.623378 -0.404505 -0.095577 10 1 0 -1.199096 -1.494030 0.346486 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4467589 5.6447023 4.5322333 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8094267999 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000498 0.000026 -0.001831 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.493681124519E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 0.002630213 0.000095902 -0.004812924 2 1 0.001073511 0.000097969 0.003192006 3 1 0.000313609 0.000361995 0.000001273 4 6 0.005093845 -0.002185258 0.000846338 5 1 -0.000480091 0.000973737 0.001547783 6 6 -0.006076459 0.000559974 0.000150744 7 6 -0.000649492 0.000008712 0.000205095 8 1 -0.000043309 -0.000540411 -0.000652716 9 1 -0.000487502 0.000332269 -0.000231376 10 1 -0.001374325 0.000295111 -0.000246223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076459 RMS 0.001979618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008677551 RMS 0.002308093 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= -2.48D-03 DEPred=-2.36D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 2.1709D+00 8.7473D-01 Trust test= 1.05D+00 RLast= 2.92D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.01721 0.02082 0.02452 0.03064 Eigenvalues --- 0.03069 0.03803 0.14822 0.15866 0.16000 Eigenvalues --- 0.16053 0.16160 0.16252 0.21614 0.26552 Eigenvalues --- 0.33863 0.33871 0.34458 0.36944 0.37193 Eigenvalues --- 0.38478 0.48216 0.58974 0.78254 RFO step: Lambda=-8.98663124D-04 EMin= 2.34211206D-03 Quartic linear search produced a step of 0.20030. Iteration 1 RMS(Cart)= 0.05026575 RMS(Int)= 0.00128942 Iteration 2 RMS(Cart)= 0.00157327 RMS(Int)= 0.00038786 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00038785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07098 0.00120 0.00016 0.00143 0.00159 2.07256 R2 2.07543 -0.00024 -0.00046 -0.00221 -0.00267 2.07276 R3 2.52315 -0.00353 0.00095 -0.00168 -0.00074 2.52241 R4 2.08777 0.00038 -0.00276 -0.00055 -0.00330 2.08447 R5 2.75480 -0.00868 -0.01013 -0.00812 -0.01824 2.73656 R6 2.52035 -0.00186 0.00061 -0.00009 0.00052 2.52087 R7 2.09111 -0.00058 -0.00228 -0.00176 -0.00403 2.08707 R8 2.07675 -0.00052 -0.00083 -0.00182 -0.00264 2.07411 R9 2.07307 0.00033 0.00010 0.00086 0.00096 2.07403 A1 2.00163 0.00094 -0.00116 0.00562 0.00318 2.00481 A2 2.15220 -0.00095 -0.00039 -0.00161 -0.00328 2.14892 A3 2.12834 0.00012 0.00184 0.00023 0.00079 2.12913 A4 2.09480 0.00197 -0.00270 -0.00338 -0.00617 2.08863 A5 2.20212 -0.00440 0.00244 -0.00838 -0.00602 2.19610 A6 1.98620 0.00244 0.00025 0.01156 0.01172 1.99792 A7 2.20703 -0.00466 -0.00156 -0.01400 -0.01562 2.19140 A8 1.98330 0.00250 0.00003 0.01065 0.01062 1.99392 A9 2.09285 0.00216 0.00153 0.00343 0.00490 2.09775 A10 2.12604 0.00052 0.00039 0.00242 0.00280 2.12885 A11 2.15875 -0.00170 -0.00138 -0.00833 -0.00972 2.14903 A12 1.99838 0.00118 0.00100 0.00590 0.00689 2.00528 D1 3.06080 0.00266 0.01361 0.10660 0.12014 -3.10225 D2 -0.09388 0.00251 0.00903 0.08692 0.09600 0.00212 D3 -0.02957 -0.00001 0.03975 0.00039 0.04009 0.01052 D4 3.09893 -0.00016 0.03516 -0.01929 0.01595 3.11489 D5 0.47672 -0.00006 -0.00379 -0.07333 -0.07705 0.39967 D6 -2.66043 -0.00038 -0.00421 -0.09337 -0.09753 -2.75796 D7 -2.67726 -0.00021 -0.00811 -0.09204 -0.10020 -2.77746 D8 0.46877 -0.00052 -0.00853 -0.11208 -0.12068 0.34810 D9 -3.13752 -0.00033 0.00210 -0.01587 -0.01376 3.13190 D10 0.00656 -0.00012 0.00088 -0.00848 -0.00759 -0.00103 D11 -0.00062 0.00001 0.00254 0.00532 0.00785 0.00723 D12 -3.13972 0.00021 0.00131 0.01272 0.01402 -3.12570 Item Value Threshold Converged? Maximum Force 0.008678 0.000450 NO RMS Force 0.002308 0.000300 NO Maximum Displacement 0.146583 0.001800 NO RMS Displacement 0.050004 0.001200 NO Predicted change in Energy=-5.520594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949438 1.527218 -0.021191 2 1 0 -2.693760 0.536555 0.373886 3 1 0 -4.022183 1.702307 -0.168354 4 6 0 -2.037739 2.467949 -0.277172 5 1 0 -2.361823 3.458361 -0.638802 6 6 0 -0.608452 2.338071 -0.083952 7 6 0 0.067400 1.188731 -0.041883 8 1 0 -0.075307 3.299951 0.017584 9 1 0 1.155461 1.159138 0.099231 10 1 0 -0.411041 0.207135 -0.152058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096754 0.000000 3 H 1.096857 1.848705 0.000000 4 C 1.334802 2.141149 2.129804 0.000000 5 H 2.110936 3.110092 2.462081 1.103052 0.000000 6 C 2.478233 2.793490 3.473454 1.448125 2.153421 7 C 3.035838 2.867439 4.123645 2.474544 3.377671 8 H 3.377087 3.823559 4.262027 2.151801 2.384133 9 H 4.123127 3.908906 5.212929 3.471482 4.266428 10 H 2.864124 2.365574 3.908472 2.788024 3.822688 6 7 8 9 10 6 C 0.000000 7 C 1.333989 0.000000 8 H 1.104431 2.116873 0.000000 9 H 2.129513 1.097572 2.470736 0.000000 10 H 2.141144 1.097532 3.115607 1.850239 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 1.517431 -0.499466 -0.053378 2 1 0 1.146710 -1.501548 -0.300898 3 1 0 2.606460 -0.423907 0.053403 4 6 0 0.718609 0.561706 0.078882 5 1 0 1.156343 1.551407 0.292431 6 6 0 -0.721295 0.563203 -0.075195 7 6 0 -1.516483 -0.499968 0.054690 8 1 0 -1.151774 1.554030 -0.304796 9 1 0 -2.605087 -0.429812 -0.066489 10 1 0 -1.142226 -1.503017 0.296352 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1193468 5.7917557 4.5930454 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9711473592 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000221 -0.000926 -0.000823 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(RAM1) = 0.488920968222E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001030797 0.000223908 0.001317131 2 1 0.000703535 -0.000868669 -0.000570450 3 1 -0.000525584 0.000039742 -0.000755431 4 6 -0.002367738 -0.000294378 0.001716303 5 1 -0.000193626 0.001402884 -0.001453863 6 6 0.000724652 -0.000192986 -0.000681965 7 6 0.000323440 -0.000786011 -0.000016039 8 1 0.000671606 0.000384389 0.000218095 9 1 0.000147613 0.000063327 0.000133282 10 1 -0.000514697 0.000027795 0.000092937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367738 RMS 0.000831528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302957 RMS 0.000838416 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -4.76D-04 DEPred=-5.52D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.1709D+00 7.7775D-01 Trust test= 8.62D-01 RLast= 2.59D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.01743 0.02058 0.02603 0.03064 Eigenvalues --- 0.03075 0.04352 0.14671 0.15848 0.16000 Eigenvalues --- 0.16049 0.16121 0.16269 0.21470 0.26394 Eigenvalues --- 0.33856 0.33872 0.34474 0.37086 0.37199 Eigenvalues --- 0.39274 0.48893 0.58767 0.75088 RFO step: Lambda=-1.58831298D-04 EMin= 2.20769504D-03 Quartic linear search produced a step of -0.08568. Iteration 1 RMS(Cart)= 0.04260534 RMS(Int)= 0.00080479 Iteration 2 RMS(Cart)= 0.00123847 RMS(Int)= 0.00002036 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07256 0.00074 -0.00014 0.00184 0.00171 2.07427 R2 2.07276 0.00062 0.00023 0.00077 0.00100 2.07376 R3 2.52241 -0.00040 0.00006 0.00127 0.00134 2.52375 R4 2.08447 0.00179 0.00028 0.00300 0.00328 2.08775 R5 2.73656 0.00135 0.00156 0.00072 0.00229 2.73884 R6 2.52087 0.00058 -0.00004 0.00145 0.00141 2.52228 R7 2.08707 0.00068 0.00035 0.00018 0.00053 2.08760 R8 2.07411 0.00016 0.00023 -0.00032 -0.00009 2.07402 R9 2.07403 0.00019 -0.00008 0.00062 0.00054 2.07458 A1 2.00481 0.00044 -0.00027 0.00308 0.00275 2.00756 A2 2.14892 -0.00051 0.00028 -0.00208 -0.00185 2.14707 A3 2.12913 0.00009 -0.00007 -0.00046 -0.00058 2.12855 A4 2.08863 0.00145 0.00053 0.00254 0.00303 2.09166 A5 2.19610 -0.00230 0.00052 -0.00561 -0.00514 2.19096 A6 1.99792 0.00088 -0.00100 0.00357 0.00252 2.00045 A7 2.19140 -0.00143 0.00134 -0.00628 -0.00495 2.18646 A8 1.99392 0.00115 -0.00091 0.00551 0.00460 1.99851 A9 2.09775 0.00028 -0.00042 0.00086 0.00044 2.09819 A10 2.12885 0.00022 -0.00024 0.00113 0.00088 2.12973 A11 2.14903 -0.00059 0.00083 -0.00392 -0.00309 2.14594 A12 2.00528 0.00037 -0.00059 0.00283 0.00224 2.00751 D1 -3.10225 -0.00122 -0.01029 -0.01118 -0.02147 -3.12371 D2 0.00212 -0.00034 -0.00823 0.00632 -0.00190 0.00022 D3 0.01052 0.00013 -0.00343 0.01269 0.00926 0.01978 D4 3.11489 0.00101 -0.00137 0.03020 0.02883 -3.13947 D5 0.39967 -0.00068 0.00660 -0.08996 -0.08337 0.31630 D6 -2.75796 -0.00047 0.00836 -0.08304 -0.07468 -2.83264 D7 -2.77746 0.00017 0.00859 -0.07327 -0.06468 -2.84214 D8 0.34810 0.00039 0.01034 -0.06634 -0.05600 0.29210 D9 3.13190 0.00021 0.00118 0.00593 0.00711 3.13901 D10 -0.00103 -0.00002 0.00065 0.00008 0.00072 -0.00030 D11 0.00723 -0.00002 -0.00067 -0.00140 -0.00207 0.00516 D12 -3.12570 -0.00025 -0.00120 -0.00726 -0.00846 -3.13416 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.116416 0.001800 NO RMS Displacement 0.042495 0.001200 NO Predicted change in Energy=-8.481708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940404 1.522228 -0.027841 2 1 0 -2.668502 0.516343 0.317291 3 1 0 -4.015406 1.688499 -0.172708 4 6 0 -2.039374 2.480316 -0.259782 5 1 0 -2.372943 3.480390 -0.590151 6 6 0 -0.605532 2.345354 -0.097146 7 6 0 0.056933 1.188664 -0.028417 8 1 0 -0.059025 3.303507 -0.036675 9 1 0 1.146966 1.148598 0.093172 10 1 0 -0.439596 0.211517 -0.090453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097657 0.000000 3 H 1.097388 1.851539 0.000000 4 C 1.335509 2.141496 2.130554 0.000000 5 H 2.114854 3.113901 2.466337 1.104790 0.000000 6 C 2.476686 2.787990 3.473386 1.449334 2.157569 7 C 3.015841 2.828344 4.105436 2.473135 3.387012 8 H 3.387533 3.834442 4.275477 2.156201 2.385757 9 H 4.106195 3.873987 5.197333 3.471428 4.277142 10 H 2.824168 2.286307 3.869710 2.781260 3.830543 6 7 8 9 10 6 C 0.000000 7 C 1.334734 0.000000 8 H 1.104709 2.118035 0.000000 9 H 2.130656 1.097524 2.472834 0.000000 10 H 2.140290 1.097819 3.115786 1.851760 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 1.507930 -0.504193 -0.046670 2 1 0 1.120791 -1.512597 -0.241846 3 1 0 2.598374 -0.437608 0.057061 4 6 0 0.720786 0.569322 0.060829 5 1 0 1.168157 1.563231 0.241289 6 6 0 -0.723541 0.570211 -0.059537 7 6 0 -1.506484 -0.505595 0.046080 8 1 0 -1.167139 1.564462 -0.246801 9 1 0 -2.597806 -0.443085 -0.052247 10 1 0 -1.114523 -1.512875 0.238332 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8740851 5.8567943 4.6052054 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9994560165 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000542 -0.000141 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487997578977E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128302 0.000234380 -0.000684678 2 1 0.000110127 -0.000033813 -0.000013017 3 1 -0.000172030 0.000136638 0.000295895 4 6 -0.001656665 -0.000297526 0.000635259 5 1 0.000116458 0.000238293 -0.000419894 6 6 0.000028358 -0.000268562 0.000221717 7 6 0.000070114 -0.000110585 0.000220997 8 1 0.000321984 0.000062654 -0.000094769 9 1 0.000073582 0.000028078 -0.000081050 10 1 -0.000020231 0.000010443 -0.000080460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656665 RMS 0.000437940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031160 RMS 0.000298082 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -9.23D-05 DEPred=-8.48D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.1709D+00 4.3983D-01 Trust test= 1.09D+00 RLast= 1.47D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.01753 0.02149 0.02631 0.03063 Eigenvalues --- 0.03087 0.04916 0.14931 0.15821 0.15919 Eigenvalues --- 0.16013 0.16090 0.16258 0.21859 0.25065 Eigenvalues --- 0.33861 0.33873 0.34447 0.36834 0.37202 Eigenvalues --- 0.37795 0.49089 0.57828 0.74174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.91291324D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12137 -0.12137 Iteration 1 RMS(Cart)= 0.01633917 RMS(Int)= 0.00012256 Iteration 2 RMS(Cart)= 0.00015871 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07427 0.00005 0.00021 -0.00004 0.00016 2.07443 R2 2.07376 0.00015 0.00012 0.00029 0.00041 2.07418 R3 2.52375 -0.00103 0.00016 -0.00144 -0.00128 2.52247 R4 2.08775 0.00031 0.00040 0.00029 0.00069 2.08844 R5 2.73884 0.00052 0.00028 0.00126 0.00154 2.74038 R6 2.52228 0.00013 0.00017 0.00029 0.00046 2.52274 R7 2.08760 0.00021 0.00006 0.00023 0.00029 2.08789 R8 2.07402 0.00006 -0.00001 0.00011 0.00009 2.07411 R9 2.07458 0.00000 0.00007 -0.00003 0.00003 2.07461 A1 2.00756 0.00008 0.00033 0.00028 0.00059 2.00816 A2 2.14707 -0.00013 -0.00022 -0.00038 -0.00062 2.14644 A3 2.12855 0.00005 -0.00007 0.00012 0.00003 2.12858 A4 2.09166 0.00059 0.00037 0.00233 0.00268 2.09434 A5 2.19096 -0.00077 -0.00062 -0.00204 -0.00267 2.18829 A6 2.00045 0.00018 0.00031 -0.00022 0.00008 2.00052 A7 2.18646 -0.00004 -0.00060 0.00090 0.00029 2.18675 A8 1.99851 0.00027 0.00056 0.00080 0.00135 1.99986 A9 2.09819 -0.00023 0.00005 -0.00172 -0.00167 2.09652 A10 2.12973 -0.00002 0.00011 -0.00039 -0.00029 2.12944 A11 2.14594 -0.00002 -0.00037 0.00042 0.00005 2.14599 A12 2.00751 0.00004 0.00027 -0.00004 0.00023 2.00774 D1 -3.12371 -0.00013 -0.00261 -0.00402 -0.00663 -3.13034 D2 0.00022 0.00007 -0.00023 0.00136 0.00113 0.00135 D3 0.01978 -0.00040 0.00112 -0.01219 -0.01107 0.00871 D4 -3.13947 -0.00020 0.00350 -0.00681 -0.00331 3.14040 D5 0.31630 -0.00011 -0.01012 -0.02099 -0.03111 0.28519 D6 -2.83264 -0.00018 -0.00906 -0.02572 -0.03478 -2.86742 D7 -2.84214 0.00008 -0.00785 -0.01584 -0.02369 -2.86583 D8 0.29210 0.00001 -0.00680 -0.02056 -0.02736 0.26474 D9 3.13901 -0.00012 0.00086 -0.00499 -0.00413 3.13488 D10 -0.00030 0.00003 0.00009 0.00012 0.00021 -0.00009 D11 0.00516 -0.00004 -0.00025 -0.00002 -0.00028 0.00488 D12 -3.13416 0.00011 -0.00103 0.00509 0.00407 -3.13010 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.047308 0.001800 NO RMS Displacement 0.016334 0.001200 NO Predicted change in Energy=-1.076651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937937 1.520019 -0.034708 2 1 0 -2.661027 0.509349 0.292257 3 1 0 -4.014538 1.686731 -0.168422 4 6 0 -2.041099 2.484067 -0.253960 5 1 0 -2.375797 3.488076 -0.572248 6 6 0 -0.605770 2.346460 -0.099598 7 6 0 0.053953 1.188580 -0.020564 8 1 0 -0.054066 3.302854 -0.058856 9 1 0 1.145153 1.147127 0.090042 10 1 0 -0.445755 0.212152 -0.066655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097743 0.000000 3 H 1.097608 1.852147 0.000000 4 C 1.334833 2.140601 2.130147 0.000000 5 H 2.116175 3.114730 2.468480 1.105154 0.000000 6 C 2.475120 2.784351 3.472705 1.450149 2.158629 7 C 3.010226 2.816083 4.101541 2.474268 3.390535 8 H 3.390545 3.837082 4.278926 2.157957 2.385019 9 H 4.101979 3.864538 5.194265 3.472455 4.279691 10 H 2.814695 2.263752 3.862765 2.782409 3.835670 6 7 8 9 10 6 C 0.000000 7 C 1.334979 0.000000 8 H 1.104865 2.117378 0.000000 9 H 2.130750 1.097574 2.471327 0.000000 10 H 2.140552 1.097835 3.115432 1.851950 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 1.504675 -0.506200 -0.041709 2 1 0 1.111744 -1.515936 -0.218003 3 1 0 2.596617 -0.441543 0.048980 4 6 0 0.722692 0.571324 0.054317 5 1 0 1.172070 1.566970 0.221991 6 6 0 -0.723340 0.571758 -0.054877 7 6 0 -1.504401 -0.506587 0.041471 8 1 0 -1.171460 1.567921 -0.220935 9 1 0 -2.596819 -0.443154 -0.043782 10 1 0 -1.109912 -1.516031 0.216529 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8209112 5.8743919 4.6076551 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0084076772 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000132 0.000249 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487876878899E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 0.000074220 -0.000091062 -0.000162539 2 1 -0.000050902 -0.000025713 0.000009115 3 1 -0.000035760 -0.000018381 0.000115641 4 6 -0.000025161 0.000201869 0.000128108 5 1 0.000112338 -0.000037329 -0.000031812 6 6 -0.000155999 -0.000205337 -0.000154545 7 6 -0.000069376 0.000133406 -0.000099427 8 1 0.000091003 0.000020259 0.000064984 9 1 0.000009919 0.000014426 0.000069231 10 1 0.000049718 0.000007862 0.000061244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205337 RMS 0.000096358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153852 RMS 0.000072643 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.21D-05 DEPred=-1.08D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 2.1709D+00 1.8309D-01 Trust test= 1.12D+00 RLast= 6.10D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.01819 0.02142 0.02404 0.03072 Eigenvalues --- 0.03288 0.04932 0.14637 0.15777 0.15901 Eigenvalues --- 0.16030 0.16077 0.16283 0.21476 0.25563 Eigenvalues --- 0.33861 0.33871 0.34372 0.36923 0.37209 Eigenvalues --- 0.38601 0.49810 0.60215 0.74230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.71932236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11925 -0.09355 -0.02570 Iteration 1 RMS(Cart)= 0.00719493 RMS(Int)= 0.00002561 Iteration 2 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07443 0.00001 0.00006 0.00003 0.00010 2.07453 R2 2.07418 0.00002 0.00008 0.00007 0.00015 2.07433 R3 2.52247 0.00010 -0.00012 0.00017 0.00005 2.52252 R4 2.08844 -0.00006 0.00017 -0.00016 0.00001 2.08844 R5 2.74038 -0.00008 0.00024 -0.00024 0.00000 2.74039 R6 2.52274 -0.00014 0.00009 -0.00026 -0.00017 2.52257 R7 2.08789 0.00007 0.00005 0.00024 0.00028 2.08818 R8 2.07411 0.00002 0.00001 0.00007 0.00008 2.07419 R9 2.07461 -0.00003 0.00002 -0.00011 -0.00009 2.07451 A1 2.00816 -0.00008 0.00014 -0.00056 -0.00042 2.00774 A2 2.14644 0.00004 -0.00012 0.00027 0.00015 2.14659 A3 2.12858 0.00004 -0.00001 0.00028 0.00026 2.12885 A4 2.09434 0.00012 0.00040 0.00084 0.00123 2.09557 A5 2.18829 -0.00004 -0.00045 -0.00021 -0.00067 2.18762 A6 2.00052 -0.00008 0.00007 -0.00062 -0.00055 1.99997 A7 2.18675 0.00015 -0.00009 0.00087 0.00077 2.18752 A8 1.99986 0.00000 0.00028 0.00011 0.00039 2.00025 A9 2.09652 -0.00015 -0.00019 -0.00094 -0.00113 2.09539 A10 2.12944 -0.00005 -0.00001 -0.00036 -0.00037 2.12907 A11 2.14599 0.00007 -0.00007 0.00056 0.00049 2.14647 A12 2.00774 -0.00002 0.00008 -0.00018 -0.00010 2.00764 D1 -3.13034 0.00000 -0.00134 -0.00055 -0.00189 -3.13224 D2 0.00135 0.00001 0.00009 0.00029 0.00038 0.00173 D3 0.00871 -0.00010 -0.00108 -0.00391 -0.00499 0.00372 D4 3.14040 -0.00009 0.00035 -0.00306 -0.00272 3.13769 D5 0.28519 -0.00006 -0.00585 -0.00944 -0.01529 0.26990 D6 -2.86742 0.00001 -0.00607 -0.00492 -0.01099 -2.87841 D7 -2.86583 -0.00004 -0.00449 -0.00863 -0.01312 -2.87895 D8 0.26474 0.00003 -0.00470 -0.00411 -0.00882 0.25592 D9 3.13488 0.00010 -0.00031 0.00451 0.00420 3.13908 D10 -0.00009 -0.00001 0.00004 0.00070 0.00074 0.00065 D11 0.00488 0.00002 -0.00009 -0.00025 -0.00033 0.00455 D12 -3.13010 -0.00009 0.00027 -0.00406 -0.00379 -3.13389 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.022059 0.001800 NO RMS Displacement 0.007193 0.001200 NO Predicted change in Energy=-1.670753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937284 1.519094 -0.037920 2 1 0 -2.658979 0.506053 0.280584 3 1 0 -4.014694 1.686688 -0.164464 4 6 0 -2.041636 2.485353 -0.252406 5 1 0 -2.376432 3.491470 -0.563874 6 6 0 -0.605872 2.346422 -0.103357 7 6 0 0.053104 1.188613 -0.018758 8 1 0 -0.052389 3.302162 -0.067623 9 1 0 1.144418 1.147426 0.091228 10 1 0 -0.447120 0.212133 -0.056120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097794 0.000000 3 H 1.097686 1.852007 0.000000 4 C 1.334858 2.140752 2.130389 0.000000 5 H 2.116943 3.115391 2.469953 1.105157 0.000000 6 C 2.474719 2.783814 3.472615 1.450151 2.158262 7 C 3.008655 2.812630 4.100767 2.474684 3.391600 8 H 3.391582 3.838462 4.280070 2.158339 2.383964 9 H 4.100622 3.861741 5.193517 3.472618 4.280197 10 H 2.812365 2.256564 3.861818 2.783620 3.838504 6 7 8 9 10 6 C 0.000000 7 C 1.334888 0.000000 8 H 1.105015 2.116744 0.000000 9 H 2.130485 1.097615 2.469912 0.000000 10 H 2.140706 1.097785 3.115160 1.851884 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 1.503791 -0.506904 -0.039520 2 1 0 1.109305 -1.517627 -0.206764 3 1 0 2.596443 -0.442576 0.043469 4 6 0 0.723238 0.572113 0.051615 5 1 0 1.172902 1.568849 0.211900 6 6 0 -0.723240 0.572181 -0.051523 7 6 0 -1.503819 -0.506841 0.039782 8 1 0 -1.172987 1.568616 -0.212468 9 1 0 -2.596329 -0.442933 -0.044448 10 1 0 -1.109152 -1.517623 0.206188 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8055768 5.8798279 4.6077898 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0109076910 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000032 0.000064 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(RAM1) = 0.487863790337E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086034 0.000041689 0.000070741 2 1 -0.000049939 0.000003463 -0.000028567 3 1 0.000031469 -0.000032067 -0.000009106 4 6 0.000152393 0.000074599 -0.000150365 5 1 0.000005495 -0.000082376 0.000068124 6 6 -0.000122578 0.000006074 0.000122037 7 6 0.000005963 0.000011183 0.000093010 8 1 -0.000000962 -0.000003344 -0.000074148 9 1 0.000012542 -0.000005987 -0.000045463 10 1 0.000051650 -0.000013235 -0.000046263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152393 RMS 0.000066819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158118 RMS 0.000060310 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.31D-06 DEPred=-1.67D-06 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 2.1709D+00 7.8131D-02 Trust test= 7.83D-01 RLast= 2.60D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.02046 0.02125 0.02497 0.03071 Eigenvalues --- 0.04125 0.04882 0.14081 0.15829 0.15920 Eigenvalues --- 0.16032 0.16070 0.16342 0.21019 0.26583 Eigenvalues --- 0.33854 0.33878 0.34367 0.37034 0.37227 Eigenvalues --- 0.39353 0.50529 0.60339 0.75288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.48080568D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79614 0.29594 -0.10310 0.01103 Iteration 1 RMS(Cart)= 0.00242183 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07453 -0.00002 -0.00002 0.00002 0.00000 2.07453 R2 2.07433 -0.00003 0.00000 -0.00001 -0.00002 2.07431 R3 2.52252 0.00007 -0.00014 0.00014 0.00000 2.52251 R4 2.08844 -0.00010 0.00003 -0.00014 -0.00012 2.08833 R5 2.74039 -0.00005 0.00012 -0.00033 -0.00021 2.74017 R6 2.52257 0.00004 0.00006 -0.00008 -0.00001 2.52256 R7 2.08818 -0.00001 -0.00004 0.00013 0.00009 2.08827 R8 2.07419 0.00001 -0.00001 0.00005 0.00005 2.07424 R9 2.07451 -0.00001 0.00002 -0.00005 -0.00003 2.07448 A1 2.00774 -0.00005 0.00011 -0.00040 -0.00028 2.00745 A2 2.14659 0.00005 -0.00007 0.00026 0.00019 2.14679 A3 2.12885 0.00000 -0.00004 0.00014 0.00009 2.12894 A4 2.09557 -0.00010 -0.00004 0.00005 0.00002 2.09559 A5 2.18762 0.00015 -0.00005 0.00020 0.00015 2.18777 A6 1.99997 -0.00005 0.00009 -0.00026 -0.00017 1.99980 A7 2.18752 0.00016 -0.00008 0.00059 0.00051 2.18803 A8 2.00025 -0.00009 -0.00001 -0.00015 -0.00015 2.00010 A9 2.09539 -0.00007 0.00007 -0.00044 -0.00037 2.09502 A10 2.12907 -0.00003 0.00004 -0.00019 -0.00015 2.12892 A11 2.14647 0.00006 -0.00006 0.00036 0.00030 2.14677 A12 2.00764 -0.00004 0.00002 -0.00017 -0.00015 2.00749 D1 -3.13224 0.00000 0.00001 -0.00070 -0.00069 -3.13293 D2 0.00173 -0.00004 0.00005 -0.00087 -0.00083 0.00090 D3 0.00372 0.00003 -0.00010 0.00007 -0.00003 0.00369 D4 3.13769 0.00000 -0.00007 -0.00010 -0.00017 3.13752 D5 0.26990 0.00004 0.00117 -0.00477 -0.00360 0.26630 D6 -2.87841 -0.00002 -0.00014 -0.00510 -0.00524 -2.88365 D7 -2.87895 0.00000 0.00121 -0.00493 -0.00373 -2.88268 D8 0.25592 -0.00005 -0.00010 -0.00527 -0.00537 0.25055 D9 3.13908 -0.00007 -0.00131 -0.00022 -0.00153 3.13755 D10 0.00065 0.00002 -0.00014 0.00007 -0.00007 0.00058 D11 0.00455 -0.00001 0.00007 0.00013 0.00019 0.00474 D12 -3.13389 0.00007 0.00124 0.00042 0.00166 -3.13223 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.006923 0.001800 NO RMS Displacement 0.002422 0.001200 NO Predicted change in Energy=-3.974530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937471 1.519009 -0.038671 2 1 0 -2.659392 0.505021 0.277010 3 1 0 -4.014917 1.687000 -0.164309 4 6 0 -2.041720 2.485518 -0.251585 5 1 0 -2.376412 3.492293 -0.560808 6 6 0 -0.606013 2.346241 -0.103410 7 6 0 0.053133 1.188642 -0.017395 8 1 0 -0.052060 3.301892 -0.071287 9 1 0 1.144706 1.147877 0.090406 10 1 0 -0.446735 0.211923 -0.052662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097794 0.000000 3 H 1.097677 1.851833 0.000000 4 C 1.334857 2.140863 2.130435 0.000000 5 H 2.116900 3.115415 2.470019 1.105095 0.000000 6 C 2.474712 2.784093 3.472598 1.450037 2.158000 7 C 3.008872 2.812793 4.101095 2.474902 3.391872 8 H 3.391951 3.839528 4.280276 2.158175 2.382959 9 H 4.101045 3.862544 5.193962 3.472686 4.280028 10 H 2.812906 2.256201 3.862673 2.784382 3.839622 6 7 8 9 10 6 C 0.000000 7 C 1.334881 0.000000 8 H 1.105063 2.116552 0.000000 9 H 2.130412 1.097640 2.469448 0.000000 10 H 2.140855 1.097767 3.115128 1.851799 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 1.503904 -0.506926 -0.038913 2 1 0 1.109545 -1.518188 -0.203178 3 1 0 2.596626 -0.442394 0.042868 4 6 0 0.723298 0.572165 0.050858 5 1 0 1.172942 1.569221 0.208761 6 6 0 -0.723156 0.572083 -0.051029 7 6 0 -1.503960 -0.506874 0.038990 8 1 0 -1.173249 1.569012 -0.208236 9 1 0 -2.596628 -0.442162 -0.042873 10 1 0 -1.109751 -1.518169 0.203231 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8088333 5.8794888 4.6069992 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0104372256 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 0.000012 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(RAM1) = 0.487859020385E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103462 0.000004913 0.000030431 2 1 -0.000029339 0.000016916 -0.000003166 3 1 0.000024146 -0.000012886 -0.000012795 4 6 0.000104262 0.000030757 -0.000066810 5 1 -0.000027030 -0.000043056 0.000056984 6 6 -0.000007931 0.000037166 -0.000010039 7 6 0.000027640 -0.000010743 0.000006444 8 1 -0.000013882 -0.000009133 -0.000007465 9 1 -0.000000445 -0.000005355 0.000003398 10 1 0.000026041 -0.000008579 0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104262 RMS 0.000036256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137318 RMS 0.000043358 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -4.77D-07 DEPred=-3.97D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.50D-03 DXMaxT set to 1.29D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.02044 0.02230 0.02622 0.03069 Eigenvalues --- 0.04812 0.05014 0.14061 0.15807 0.15902 Eigenvalues --- 0.15941 0.16053 0.16203 0.20197 0.24365 Eigenvalues --- 0.33844 0.33879 0.34543 0.35878 0.37178 Eigenvalues --- 0.37267 0.50426 0.59618 0.75147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.09277274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72636 -0.58797 -0.19317 0.06152 -0.00675 Iteration 1 RMS(Cart)= 0.00466886 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07453 -0.00002 0.00002 -0.00005 -0.00003 2.07450 R2 2.07431 -0.00002 -0.00001 -0.00003 -0.00004 2.07427 R3 2.52251 0.00007 0.00008 -0.00013 -0.00005 2.52247 R4 2.08833 -0.00005 -0.00010 -0.00004 -0.00014 2.08819 R5 2.74017 0.00003 -0.00022 0.00003 -0.00020 2.73998 R6 2.52256 0.00005 -0.00005 0.00010 0.00005 2.52261 R7 2.08827 -0.00002 0.00009 -0.00002 0.00007 2.08834 R8 2.07424 0.00000 0.00004 0.00001 0.00005 2.07429 R9 2.07448 0.00000 -0.00004 0.00000 -0.00004 2.07444 A1 2.00745 -0.00002 -0.00028 -0.00004 -0.00031 2.00714 A2 2.14679 0.00003 0.00018 0.00006 0.00025 2.14703 A3 2.12894 -0.00001 0.00010 -0.00003 0.00007 2.12901 A4 2.09559 -0.00011 0.00006 -0.00043 -0.00037 2.09521 A5 2.18777 0.00014 0.00013 0.00032 0.00045 2.18822 A6 1.99980 -0.00003 -0.00018 0.00011 -0.00007 1.99973 A7 2.18803 0.00009 0.00043 0.00028 0.00071 2.18875 A8 2.00010 -0.00006 -0.00010 -0.00014 -0.00024 1.99986 A9 2.09502 -0.00004 -0.00033 -0.00014 -0.00047 2.09455 A10 2.12892 -0.00001 -0.00014 -0.00003 -0.00017 2.12875 A11 2.14677 0.00003 0.00026 0.00013 0.00039 2.14716 A12 2.00749 -0.00002 -0.00012 -0.00010 -0.00022 2.00726 D1 -3.13293 0.00002 -0.00054 0.00054 0.00000 -3.13293 D2 0.00090 -0.00001 -0.00062 0.00035 -0.00027 0.00063 D3 0.00369 0.00003 -0.00005 0.00036 0.00032 0.00401 D4 3.13752 0.00000 -0.00012 0.00017 0.00004 3.13756 D5 0.26630 0.00000 -0.00359 -0.00496 -0.00855 0.25775 D6 -2.88365 0.00001 -0.00393 -0.00466 -0.00859 -2.89224 D7 -2.88268 -0.00002 -0.00366 -0.00515 -0.00881 -2.89149 D8 0.25055 -0.00002 -0.00400 -0.00485 -0.00885 0.24170 D9 3.13755 0.00000 -0.00026 0.00026 0.00001 3.13755 D10 0.00058 0.00000 0.00005 0.00011 0.00016 0.00074 D11 0.00474 0.00000 0.00010 -0.00005 0.00005 0.00478 D12 -3.13223 0.00000 0.00040 -0.00020 0.00020 -3.13203 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.013159 0.001800 NO RMS Displacement 0.004670 0.001200 NO Predicted change in Energy=-2.145299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937643 1.518738 -0.040361 2 1 0 -2.659762 0.503140 0.270215 3 1 0 -4.015187 1.687599 -0.163782 4 6 0 -2.041835 2.485822 -0.250246 5 1 0 -2.376959 3.493952 -0.554282 6 6 0 -0.606003 2.345983 -0.104853 7 6 0 0.053236 1.188652 -0.015564 8 1 0 -0.051406 3.301466 -0.077993 9 1 0 1.145087 1.148395 0.089854 10 1 0 -0.446411 0.211670 -0.045698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097777 0.000000 3 H 1.097655 1.851614 0.000000 4 C 1.334832 2.140968 2.130435 0.000000 5 H 2.116590 3.115242 2.469655 1.105021 0.000000 6 C 2.474882 2.784721 3.472676 1.449933 2.157800 7 C 3.009141 2.812820 4.101583 2.475288 3.392708 8 H 3.392625 3.841276 4.280595 2.157952 2.381617 9 H 4.101560 3.863387 5.194564 3.472873 4.280345 10 H 2.813306 2.254701 3.863737 2.785495 3.841750 6 7 8 9 10 6 C 0.000000 7 C 1.334910 0.000000 8 H 1.105101 2.116325 0.000000 9 H 2.130363 1.097666 2.468903 0.000000 10 H 2.141088 1.097747 3.115110 1.851673 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 1.504023 -0.507063 -0.037660 2 1 0 1.109723 -1.519197 -0.196496 3 1 0 2.596893 -0.442081 0.041460 4 6 0 0.723438 0.572247 0.049246 5 1 0 1.173615 1.569837 0.201648 6 6 0 -0.723139 0.572128 -0.049353 7 6 0 -1.504176 -0.506943 0.037664 8 1 0 -1.173684 1.569724 -0.201202 9 1 0 -2.597008 -0.441282 -0.041569 10 1 0 -1.110416 -1.519212 0.196771 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8122241 5.8791859 4.6054978 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0094370122 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000029 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(RAM1) = 0.487855566684E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119579 -0.000066066 0.000028633 2 1 -0.000005703 0.000010319 0.000001956 3 1 0.000005582 0.000008851 -0.000015442 4 6 0.000091738 0.000008187 -0.000023331 5 1 -0.000038459 0.000015745 0.000019494 6 6 0.000080241 0.000027703 -0.000026043 7 6 0.000010212 0.000004187 -0.000014427 8 1 -0.000014664 -0.000008748 0.000008647 9 1 -0.000009516 -0.000000775 0.000008191 10 1 0.000000147 0.000000597 0.000012322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119579 RMS 0.000036515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116689 RMS 0.000032886 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -3.45D-07 DEPred=-2.15D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.75D-02 DXMaxT set to 1.29D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.02062 0.02249 0.02532 0.03079 Eigenvalues --- 0.04811 0.05096 0.14975 0.15640 0.15863 Eigenvalues --- 0.15960 0.16050 0.16321 0.19784 0.23506 Eigenvalues --- 0.33858 0.33885 0.34412 0.36002 0.37241 Eigenvalues --- 0.37704 0.51383 0.61960 0.74769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.44640584D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.91573 -1.13075 0.21785 -0.00348 0.00064 Iteration 1 RMS(Cart)= 0.00545554 RMS(Int)= 0.00001309 Iteration 2 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07450 -0.00001 -0.00003 0.00000 -0.00003 2.07447 R2 2.07427 0.00000 -0.00003 0.00003 -0.00001 2.07426 R3 2.52247 0.00012 -0.00004 0.00024 0.00020 2.52267 R4 2.08819 0.00002 -0.00010 0.00012 0.00002 2.08821 R5 2.73998 0.00006 -0.00014 0.00004 -0.00009 2.73988 R6 2.52261 0.00000 0.00005 -0.00009 -0.00004 2.52258 R7 2.08834 -0.00001 0.00005 -0.00002 0.00003 2.08836 R8 2.07429 -0.00001 0.00004 -0.00003 0.00000 2.07429 R9 2.07444 0.00000 -0.00003 -0.00001 -0.00004 2.07441 A1 2.00714 0.00001 -0.00023 0.00008 -0.00015 2.00699 A2 2.14703 0.00001 0.00018 0.00005 0.00023 2.14726 A3 2.12901 -0.00002 0.00004 -0.00012 -0.00008 2.12893 A4 2.09521 -0.00008 -0.00035 -0.00021 -0.00055 2.09466 A5 2.18822 0.00009 0.00038 0.00022 0.00059 2.18881 A6 1.99973 -0.00001 -0.00003 -0.00001 -0.00004 1.99969 A7 2.18875 0.00001 0.00054 -0.00010 0.00045 2.18919 A8 1.99986 -0.00001 -0.00019 0.00005 -0.00014 1.99973 A9 2.09455 0.00000 -0.00035 0.00004 -0.00031 2.09424 A10 2.12875 0.00000 -0.00012 0.00001 -0.00011 2.12863 A11 2.14716 0.00000 0.00030 -0.00006 0.00024 2.14740 A12 2.00726 0.00000 -0.00017 0.00005 -0.00012 2.00714 D1 -3.13293 0.00001 0.00015 -0.00004 0.00011 -3.13282 D2 0.00063 0.00000 -0.00007 0.00009 0.00002 0.00064 D3 0.00401 0.00002 0.00029 0.00006 0.00035 0.00435 D4 3.13756 0.00001 0.00007 0.00018 0.00026 3.13782 D5 0.25775 0.00000 -0.00708 -0.00319 -0.01027 0.24748 D6 -2.89224 0.00001 -0.00675 -0.00323 -0.00997 -2.90222 D7 -2.89149 -0.00002 -0.00729 -0.00307 -0.01036 -2.90185 D8 0.24170 0.00000 -0.00696 -0.00310 -0.01006 0.23163 D9 3.13755 0.00001 0.00035 -0.00009 0.00026 3.13781 D10 0.00074 0.00000 0.00016 -0.00012 0.00004 0.00078 D11 0.00478 0.00000 0.00000 -0.00005 -0.00005 0.00473 D12 -3.13203 -0.00002 -0.00019 -0.00008 -0.00027 -3.13230 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015610 0.001800 NO RMS Displacement 0.005457 0.001200 NO Predicted change in Energy=-1.447039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937747 1.518230 -0.042347 2 1 0 -2.659968 0.500843 0.262357 3 1 0 -4.015402 1.688158 -0.163285 4 6 0 -2.041864 2.486168 -0.248621 5 1 0 -2.377717 3.495867 -0.546620 6 6 0 -0.605786 2.345859 -0.106646 7 6 0 0.053273 1.188748 -0.013540 8 1 0 -0.050488 3.301100 -0.085756 9 1 0 1.145391 1.148726 0.089186 10 1 0 -0.446575 0.211717 -0.037438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097762 0.000000 3 H 1.097652 1.851509 0.000000 4 C 1.334938 2.141184 2.130482 0.000000 5 H 2.116359 3.115169 2.469164 1.105031 0.000000 6 C 2.475308 2.785662 3.472932 1.449884 2.157739 7 C 3.009251 2.812652 4.101944 2.475512 3.393624 8 H 3.393638 3.843437 4.281137 2.157827 2.380404 9 H 4.101933 3.864001 5.195047 3.472961 4.280842 10 H 2.812994 2.252239 3.864225 2.786157 3.843724 6 7 8 9 10 6 C 0.000000 7 C 1.334891 0.000000 8 H 1.105114 2.116132 0.000000 9 H 2.130281 1.097669 2.468490 0.000000 10 H 2.141191 1.097728 3.115045 1.851588 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 1.504171 -0.507206 -0.036174 2 1 0 1.109968 -1.520318 -0.188786 3 1 0 2.597206 -0.441479 0.039944 4 6 0 0.723463 0.572419 0.047294 5 1 0 1.174339 1.570660 0.193305 6 6 0 -0.723329 0.572270 -0.047338 7 6 0 -1.504210 -0.507167 0.036166 8 1 0 -1.174495 1.570510 -0.193090 9 1 0 -2.597225 -0.440922 -0.040043 10 1 0 -1.110362 -1.520349 0.188985 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8122825 5.8793827 4.6039430 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0081495211 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000006 -0.000022 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(RAM1) = 0.487853732475E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002071 0.000003433 0.000007382 2 1 0.000008531 0.000012172 -0.000002241 3 1 0.000003820 0.000019669 -0.000011491 4 6 -0.000021944 -0.000071626 0.000016007 5 1 -0.000025385 0.000022563 -0.000001826 6 6 0.000039947 0.000052861 -0.000024999 7 6 0.000025054 -0.000032723 -0.000009917 8 1 -0.000013661 -0.000002266 0.000011593 9 1 -0.000003283 -0.000001734 0.000005363 10 1 -0.000011009 -0.000002348 0.000010129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071626 RMS 0.000022557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037606 RMS 0.000016962 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.83D-07 DEPred=-1.45D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.04D-02 DXMaxT set to 1.29D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.02060 0.02242 0.02440 0.03081 Eigenvalues --- 0.04723 0.05036 0.14313 0.15564 0.15916 Eigenvalues --- 0.15947 0.16048 0.16598 0.19049 0.22649 Eigenvalues --- 0.33865 0.33894 0.34118 0.36341 0.37244 Eigenvalues --- 0.38409 0.53177 0.63766 0.71857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.61049009D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15355 0.06621 -0.49800 0.23846 0.03978 Iteration 1 RMS(Cart)= 0.00156485 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07447 -0.00001 -0.00002 -0.00001 -0.00003 2.07444 R2 2.07426 0.00000 -0.00001 0.00001 0.00000 2.07426 R3 2.52267 -0.00003 0.00002 -0.00007 -0.00005 2.52262 R4 2.08821 0.00003 0.00000 0.00007 0.00007 2.08828 R5 2.73988 0.00003 0.00000 0.00001 0.00001 2.73989 R6 2.52258 0.00004 0.00002 0.00003 0.00005 2.52263 R7 2.08836 -0.00001 -0.00002 0.00000 -0.00002 2.08834 R8 2.07429 0.00000 0.00000 0.00000 -0.00001 2.07429 R9 2.07441 0.00001 0.00000 0.00001 0.00001 2.07442 A1 2.00699 0.00002 0.00000 0.00011 0.00011 2.00710 A2 2.14726 0.00000 0.00003 0.00002 0.00005 2.14731 A3 2.12893 -0.00002 -0.00003 -0.00013 -0.00016 2.12877 A4 2.09466 -0.00003 -0.00022 -0.00005 -0.00027 2.09439 A5 2.18881 0.00003 0.00017 0.00007 0.00024 2.18905 A6 1.99969 0.00000 0.00005 -0.00002 0.00003 1.99972 A7 2.18919 -0.00002 0.00005 -0.00005 0.00000 2.18919 A8 1.99973 0.00000 -0.00005 0.00001 -0.00004 1.99969 A9 2.09424 0.00002 0.00000 0.00005 0.00005 2.09428 A10 2.12863 0.00001 0.00000 0.00002 0.00002 2.12866 A11 2.14740 -0.00001 0.00002 -0.00004 -0.00002 2.14738 A12 2.00714 0.00000 -0.00002 0.00002 0.00000 2.00714 D1 -3.13282 0.00000 0.00028 -0.00022 0.00006 -3.13275 D2 0.00064 0.00000 0.00016 -0.00014 0.00001 0.00066 D3 0.00435 0.00001 0.00033 -0.00008 0.00025 0.00460 D4 3.13782 0.00000 0.00020 -0.00001 0.00020 3.13801 D5 0.24748 -0.00001 -0.00185 -0.00116 -0.00301 0.24448 D6 -2.90222 0.00000 -0.00152 -0.00114 -0.00267 -2.90488 D7 -2.90185 -0.00001 -0.00197 -0.00109 -0.00305 -2.90490 D8 0.23163 0.00000 -0.00165 -0.00107 -0.00272 0.22892 D9 3.13781 0.00001 0.00030 -0.00007 0.00023 3.13804 D10 0.00078 0.00000 0.00003 -0.00007 -0.00004 0.00074 D11 0.00473 0.00000 -0.00004 -0.00009 -0.00013 0.00460 D12 -3.13230 -0.00001 -0.00031 -0.00008 -0.00039 -3.13269 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004582 0.001800 NO RMS Displacement 0.001565 0.001200 NO Predicted change in Energy=-2.438677D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937712 1.518062 -0.042886 2 1 0 -2.659931 0.500188 0.260127 3 1 0 -4.015369 1.688400 -0.163210 4 6 0 -2.041857 2.486207 -0.248155 5 1 0 -2.378063 3.496349 -0.544393 6 6 0 -0.605672 2.345874 -0.107246 7 6 0 0.053293 1.188767 -0.013023 8 1 0 -0.050278 3.301078 -0.087917 9 1 0 1.145472 1.148699 0.089005 10 1 0 -0.446764 0.211791 -0.035013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097747 0.000000 3 H 1.097651 1.851560 0.000000 4 C 1.334914 2.141177 2.130366 0.000000 5 H 2.116208 3.115074 2.468755 1.105069 0.000000 6 C 2.475444 2.785946 3.472958 1.449888 2.157790 7 C 3.009225 2.812532 4.101975 2.475538 3.393932 8 H 3.393884 3.844010 4.281162 2.157795 2.380143 9 H 4.101977 3.864057 5.195110 3.472992 4.281115 10 H 2.812690 2.251308 3.864162 2.786166 3.844178 6 7 8 9 10 6 C 0.000000 7 C 1.334918 0.000000 8 H 1.105103 2.116174 0.000000 9 H 2.130316 1.097666 2.468574 0.000000 10 H 2.141209 1.097735 3.115075 1.851591 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 1.504170 -0.507261 -0.035769 2 1 0 1.109974 -1.520626 -0.186594 3 1 0 2.597237 -0.441198 0.039589 4 6 0 0.723471 0.572414 0.046730 5 1 0 1.174682 1.570816 0.190878 6 6 0 -0.723403 0.572377 -0.046717 7 6 0 -1.504204 -0.507232 0.035759 8 1 0 -1.174645 1.570800 -0.190890 9 1 0 -2.597268 -0.440947 -0.039658 10 1 0 -1.110178 -1.520640 0.186655 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8120393 5.8796054 4.6035989 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0080101317 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\fv611\Desktop\Physical\Wednesday\cisbutadiene_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000003 -0.000003 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(RAM1) = 0.487853413068E-01 A.U. after 9 cycles NFock= 8 Conv=0.30D-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 -0.000009937 -0.000019899 0.000001211 2 1 0.000003207 0.000003453 -0.000000395 3 1 -0.000003325 0.000008523 -0.000001485 4 6 -0.000000225 -0.000011308 0.000006857 5 1 -0.000004801 0.000011045 -0.000005260 6 6 0.000022307 0.000013876 -0.000003309 7 6 0.000004979 -0.000004706 -0.000000637 8 1 -0.000004368 -0.000002607 0.000002165 9 1 -0.000002743 0.000000336 -0.000000701 10 1 -0.000005094 0.000001288 0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022307 RMS 0.000007680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014056 RMS 0.000005856 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -3.19D-08 DEPred=-2.44D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.78D-03 DXMaxT set to 1.29D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.02070 0.02210 0.02576 0.03045 Eigenvalues --- 0.04700 0.05093 0.12884 0.15226 0.15907 Eigenvalues --- 0.15964 0.15973 0.16071 0.18761 0.20777 Eigenvalues --- 0.33828 0.33883 0.33999 0.35950 0.37222 Eigenvalues --- 0.37326 0.52017 0.68215 0.70021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.17907693D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27324 -0.17955 -0.29660 0.25656 -0.05366 Iteration 1 RMS(Cart)= 0.00010720 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07444 0.00000 0.00000 -0.00001 -0.00001 2.07443 R2 2.07426 0.00000 0.00001 0.00001 0.00001 2.07427 R3 2.52262 0.00001 0.00002 0.00000 0.00002 2.52264 R4 2.08828 0.00001 0.00004 0.00000 0.00004 2.08832 R5 2.73989 0.00001 0.00002 0.00000 0.00003 2.73992 R6 2.52263 0.00000 0.00000 0.00001 0.00001 2.52264 R7 2.08834 0.00000 -0.00001 -0.00001 -0.00002 2.08832 R8 2.07429 0.00000 -0.00001 0.00000 -0.00001 2.07428 R9 2.07442 0.00000 0.00001 0.00000 0.00001 2.07442 A1 2.00710 0.00001 0.00006 0.00001 0.00008 2.00717 A2 2.14731 0.00000 0.00000 0.00001 0.00000 2.14732 A3 2.12877 -0.00001 -0.00006 -0.00002 -0.00008 2.12869 A4 2.09439 -0.00001 -0.00005 0.00000 -0.00005 2.09434 A5 2.18905 0.00001 0.00004 0.00003 0.00007 2.18912 A6 1.99972 0.00000 0.00001 -0.00003 -0.00002 1.99970 A7 2.18919 -0.00001 -0.00008 0.00001 -0.00007 2.18912 A8 1.99969 0.00000 0.00002 -0.00001 0.00000 1.99969 A9 2.09428 0.00001 0.00006 0.00001 0.00006 2.09435 A10 2.12866 0.00000 0.00002 0.00000 0.00003 2.12868 A11 2.14738 -0.00001 -0.00005 -0.00001 -0.00005 2.14732 A12 2.00714 0.00000 0.00003 0.00000 0.00003 2.00717 D1 -3.13275 0.00000 -0.00001 -0.00001 -0.00002 -3.13278 D2 0.00066 0.00000 0.00002 0.00003 0.00005 0.00071 D3 0.00460 0.00000 0.00003 -0.00008 -0.00005 0.00455 D4 3.13801 0.00000 0.00006 -0.00004 0.00002 3.13803 D5 0.24448 0.00000 -0.00024 0.00003 -0.00021 0.24427 D6 -2.90488 0.00000 -0.00020 0.00004 -0.00016 -2.90504 D7 -2.90490 0.00000 -0.00022 0.00008 -0.00014 -2.90504 D8 0.22892 0.00000 -0.00018 0.00008 -0.00009 0.22883 D9 3.13804 0.00000 0.00000 -0.00002 -0.00002 3.13802 D10 0.00074 0.00000 -0.00004 0.00000 -0.00004 0.00070 D11 0.00460 0.00000 -0.00004 -0.00002 -0.00006 0.00454 D12 -3.13269 0.00000 -0.00008 0.00000 -0.00009 -3.13278 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-2.650162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3349 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1051 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9981 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.032 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9695 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9998 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4233 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5755 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.4314 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.5736 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9935 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.963 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.0357 -DE/DX = 0.0 ! ! A12 A(9,7,10) 115.0009 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4936 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0377 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2635 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.7948 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 14.0076 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -166.4375 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -166.4388 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 13.1161 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) 179.7964 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0425 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.2638 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.4901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937712 1.518062 -0.042886 2 1 0 -2.659931 0.500188 0.260127 3 1 0 -4.015369 1.688400 -0.163210 4 6 0 -2.041857 2.486207 -0.248155 5 1 0 -2.378063 3.496349 -0.544393 6 6 0 -0.605672 2.345874 -0.107246 7 6 0 0.053293 1.188767 -0.013023 8 1 0 -0.050278 3.301078 -0.087917 9 1 0 1.145472 1.148699 0.089005 10 1 0 -0.446764 0.211791 -0.035013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097747 0.000000 3 H 1.097651 1.851560 0.000000 4 C 1.334914 2.141177 2.130366 0.000000 5 H 2.116208 3.115074 2.468755 1.105069 0.000000 6 C 2.475444 2.785946 3.472958 1.449888 2.157790 7 C 3.009225 2.812532 4.101975 2.475538 3.393932 8 H 3.393884 3.844010 4.281162 2.157795 2.380143 9 H 4.101977 3.864057 5.195110 3.472992 4.281115 10 H 2.812690 2.251308 3.864162 2.786166 3.844178 6 7 8 9 10 6 C 0.000000 7 C 1.334918 0.000000 8 H 1.105103 2.116174 0.000000 9 H 2.130316 1.097666 2.468574 0.000000 10 H 2.141209 1.097735 3.115075 1.851591 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 1.504170 -0.507261 -0.035769 2 1 0 1.109974 -1.520626 -0.186594 3 1 0 2.597237 -0.441198 0.039589 4 6 0 0.723471 0.572414 0.046730 5 1 0 1.174682 1.570816 0.190878 6 6 0 -0.723403 0.572377 -0.046717 7 6 0 -1.504204 -0.507232 0.035759 8 1 0 -1.174645 1.570800 -0.190890 9 1 0 -2.597268 -0.440947 -0.039658 10 1 0 -1.110178 -1.520640 0.186655 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8120393 5.8796054 4.6035989 ********************************************************************** 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 -- -1.32748 -1.12530 -0.88743 -0.70175 -0.61902 Alpha occ. eigenvalues -- -0.55059 -0.51614 -0.45258 -0.43704 -0.43597 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08357 0.14490 0.14595 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18992 0.20825 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208330 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887842 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136749 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879727 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136763 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 4.208332 0.000000 0.000000 0.000000 8 H 0.000000 0.879741 0.000000 0.000000 9 H 0.000000 0.000000 0.887342 0.000000 10 H 0.000000 0.000000 0.000000 0.887836 Mulliken charges: 1 1 C -0.208330 2 H 0.112158 3 H 0.112661 4 C -0.136749 5 H 0.120273 6 C -0.136763 7 C -0.208332 8 H 0.120259 9 H 0.112658 10 H 0.112164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016489 4 C -0.016476 6 C -0.016503 7 C 0.016491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0354 Z= 0.0000 Tot= 0.0354 N-N= 7.000801013175D+01 E-N=-1.117238658637D+02 KE=-1.339885585369D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RAM1|ZDO|C4H6|FV611|12-Mar-2014|0| |# opt am1 geom=connectivity||Cis-butadiene - Optimisation||0,1|C,-2.9 377119404,1.5180623825,-0.0428855011|H,-2.6599309947,0.5001878013,0.26 01271818|H,-4.0153691265,1.6883998517,-0.1632104743|C,-2.041857471,2.4 862072115,-0.2481550247|H,-2.3780629834,3.4963489682,-0.5443928123|C,- 0.6056724071,2.3458735868,-0.1072458289|C,0.0532925953,1.1887674431,-0 .0130233717|H,-0.0502782231,3.3010783926,-0.0879166569|H,1.1454715157, 1.1486990481,0.0890046425|H,-0.4467639748,0.2117913141,-0.0350131243|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0487853|RMSD=2.963e-009|RMSF=7 .680e-006|Dipole=-0.0015333,-0.0137209,0.0019266|PG=C01 [X(C4H6)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 16:52:37 2014.