Entering Link 1 = C:\G09W\l1.exe PID= 4176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=F:\3rdyearlab-mod3\Diels-Alder\MJWCis_butadiene_Opt_AM1.chk --------------------------- # 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=15/3(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=15/3(-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 AM1 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.01413 1.99436 0.94576 H 2.08558 1.19447 1.65285 C 0.8557 2.02068 -0.06861 H 0.12502 1.23902 -0.06388 C 2.93957 2.98436 0.93977 H 2.53088 3.55268 0.13053 H 3.74521 2.96787 1.64375 C 0.75854 3.03045 -0.96721 H -0.13073 2.69495 -1.45868 H 1.4882 3.81304 -0.97355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,5) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.8865 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,8) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 97.5 estimate D2E/DX2 ! ! A8 A(1,5,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,5,7) 142.5 estimate D2E/DX2 ! ! A10 A(3,8,9) 97.5 estimate D2E/DX2 ! ! A11 A(3,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 142.5 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,5,7) -180.0 estimate D2E/DX2 ! ! D9 D(1,3,8,9) -180.0 estimate D2E/DX2 ! ! D10 D(1,3,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(4,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,10) 180.0 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 2.014134 1.994356 0.945759 2 1 0 2.085580 1.194472 1.652852 3 6 0 0.855700 2.020680 -0.068606 4 1 0 0.125022 1.239023 -0.063881 5 6 0 2.939568 2.984358 0.939774 6 1 0 2.530877 3.552685 0.130530 7 1 0 3.745205 2.967875 1.643746 8 6 0 0.758535 3.030449 -0.967212 9 1 0 -0.130733 2.694953 -1.458684 10 1 0 1.488205 3.813036 -0.973553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 2.271265 2.606327 1.070000 0.000000 5 C 1.355200 2.107479 2.507591 3.460518 0.000000 6 H 1.833033 2.841993 2.278796 3.343496 1.070000 7 H 2.105120 2.428867 3.489781 4.360119 1.070000 8 C 2.511867 3.463611 1.355200 2.103938 2.897521 9 H 3.297368 4.104284 1.833033 2.032392 3.906802 10 H 2.695915 3.756560 2.105120 3.051444 2.540469 6 7 8 9 10 6 H 0.000000 7 H 2.026430 0.000000 8 C 2.149177 3.967520 0.000000 9 H 3.216438 4.972168 1.070000 0.000000 10 H 1.540762 3.557894 1.070000 2.026430 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956612 -0.236697 0.000000 2 1 0 -2.014816 -0.078252 0.000000 3 6 0 0.000000 0.970156 0.000000 4 1 0 -0.395826 1.964249 0.000000 5 6 0 -0.455282 -1.495758 0.000000 6 1 0 0.581972 -1.233074 0.000000 7 1 0 -1.118279 -2.335600 0.000000 8 6 0 1.341428 0.777446 0.000000 9 1 0 1.630525 1.807652 0.000000 10 1 0 1.739222 -0.215861 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9300595 6.1924779 4.7245201 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6473750197 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 16 Cut=1.00D-07 Err=1.39D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.114253446607 A.U. after 12 cycles Convg = 0.2839D-08 -V/T = 1.0085 ********************************************************************** 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 -- -1.33586 -1.13009 -0.86769 -0.69191 -0.65041 Alpha occ. eigenvalues -- -0.53847 -0.51434 -0.45005 -0.43761 -0.42921 Alpha occ. eigenvalues -- -0.34618 Alpha virt. eigenvalues -- 0.01742 0.07406 0.14040 0.14534 0.16086 Alpha virt. eigenvalues -- 0.16551 0.17242 0.19506 0.20192 0.21184 Alpha virt. eigenvalues -- 0.22025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171443 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884227 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159993 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873102 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.236475 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868529 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851195 0.000000 0.000000 0.000000 8 C 0.000000 4.234159 0.000000 0.000000 9 H 0.000000 0.000000 0.874098 0.000000 10 H 0.000000 0.000000 0.000000 0.846777 Mulliken atomic charges: 1 1 C -0.171443 2 H 0.115773 3 C -0.159993 4 H 0.126898 5 C -0.236475 6 H 0.131471 7 H 0.148805 8 C -0.234159 9 H 0.125902 10 H 0.153223 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055670 3 C -0.033096 5 C 0.043800 8 C 0.044966 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0288 Y= 0.1512 Z= 0.0000 Tot= 0.1539 N-N= 7.064737501972D+01 E-N=-1.129020761162D+02 KE=-1.338053075026D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.030851276 0.006497052 -0.031694270 2 1 -0.007028897 -0.018414017 0.008842074 3 6 0.074223974 0.023456243 0.044692232 4 1 -0.007658377 -0.018656106 0.008497896 5 6 -0.049145100 -0.052680871 0.000404147 6 1 0.043055937 0.051899454 -0.004993377 7 1 0.014497700 0.015143679 0.000201377 8 6 -0.008103761 -0.059488790 0.041085230 9 1 -0.020113875 0.031482934 -0.042663349 10 1 -0.008876325 0.020760422 -0.024371959 ------------------------------------------------------------------- Cartesian Forces: Max 0.074223974 RMS 0.032049808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076805165 RMS 0.030041546 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 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.00446572D-01 EMin= 2.36824107D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.15018225 RMS(Int)= 0.01022569 Iteration 2 RMS(Cart)= 0.01270864 RMS(Int)= 0.00009041 Iteration 3 RMS(Cart)= 0.00013419 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01914 0.00000 0.02058 0.02058 2.04259 R2 2.91018 -0.04015 0.00000 -0.05293 -0.05293 2.85724 R3 2.56096 0.01625 0.00000 0.01292 0.01292 2.57387 R4 2.02201 0.01890 0.00000 0.02032 0.02032 2.04233 R5 2.56096 0.01447 0.00000 0.01150 0.01150 2.57245 R6 2.02201 0.01490 0.00000 0.01602 0.01602 2.03803 R7 2.02201 0.01081 0.00000 0.01163 0.01163 2.03364 R8 2.02201 0.02644 0.00000 0.02843 0.02843 2.05044 R9 2.02201 0.00928 0.00000 0.00997 0.00997 2.03198 A1 2.09241 -0.04102 0.00000 -0.06878 -0.06878 2.02364 A2 2.09836 -0.02076 0.00000 -0.02924 -0.02924 2.06912 A3 2.09241 0.06178 0.00000 0.09802 0.09802 2.19043 A4 2.09241 -0.03971 0.00000 -0.06707 -0.06707 2.02534 A5 2.09836 0.05709 0.00000 0.09058 0.09058 2.18893 A6 2.09241 -0.01739 0.00000 -0.02350 -0.02350 2.06891 A7 1.70170 0.07681 0.00000 0.14992 0.14992 1.85162 A8 2.09440 -0.02024 0.00000 -0.03952 -0.03952 2.05488 A9 2.48709 -0.05656 0.00000 -0.11041 -0.11041 2.37669 A10 1.70170 0.04612 0.00000 0.09003 0.09003 1.79173 A11 2.09440 0.00919 0.00000 0.01794 0.01794 2.11234 A12 2.48709 -0.05532 0.00000 -0.10797 -0.10797 2.37912 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.076805 0.000450 NO RMS Force 0.030042 0.000300 NO Maximum Displacement 0.483573 0.001800 NO RMS Displacement 0.156958 0.001200 NO Predicted change in Energy=-4.260520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019211 2.034527 0.917678 2 1 0 2.040719 1.202798 1.607671 3 6 0 0.875300 2.044452 -0.070997 4 1 0 0.180349 1.219738 -0.000878 5 6 0 3.001276 2.974646 1.000518 6 1 0 2.786773 3.699534 0.231337 7 1 0 3.757666 2.843659 1.754723 8 6 0 0.662292 2.995433 -1.021448 9 1 0 -0.239925 2.644155 -1.511279 10 1 0 1.328432 3.832944 -1.126598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080892 0.000000 3 C 1.511988 2.210093 0.000000 4 H 2.211117 2.459409 1.080753 0.000000 5 C 1.362035 2.104935 2.556008 3.469889 0.000000 6 H 1.957668 2.946962 2.546454 3.605101 1.078478 7 H 2.092264 2.379487 3.504286 4.303075 1.076154 8 C 2.554365 3.467834 1.361284 2.104026 3.091865 9 H 3.372710 4.123918 1.917755 2.118232 4.113847 10 H 2.809011 3.860214 2.125635 3.068254 2.838962 6 7 8 9 10 6 H 0.000000 7 H 1.998965 0.000000 8 C 2.564887 4.160709 0.000000 9 H 3.648484 5.165976 1.085047 0.000000 10 H 1.997134 3.896393 1.075278 2.005229 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913276 -0.263080 0.000000 2 1 0 -1.973535 -0.052896 0.000000 3 6 0 0.000000 0.941924 0.000000 4 1 0 -0.487252 1.906607 0.000000 5 6 0 -0.507362 -1.563223 0.000000 6 1 0 0.570860 -1.539718 0.000000 7 1 0 -1.267326 -2.325170 0.000000 8 6 0 1.360655 0.900542 0.000000 9 1 0 1.630504 1.951498 0.000000 10 1 0 1.886647 -0.037304 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0546940 5.6426590 4.4500464 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8809081045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 5 Cut=1.00D-07 Err=1.09D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.797094456416E-01 A.U. after 11 cycles Convg = 0.4096D-08 -V/T = 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.015982126 0.016359323 -0.026910135 2 1 -0.004824093 -0.013201423 0.006523469 3 6 0.055544084 0.031523836 0.022164253 4 1 -0.005356084 -0.013056747 0.005950585 5 6 -0.059067245 -0.045303179 -0.014058887 6 1 0.025285005 0.028377895 -0.001236381 7 1 0.013614899 0.013191256 0.001020990 8 6 0.004753201 -0.054706006 0.048245625 9 1 -0.009578206 0.025084583 -0.028465090 10 1 -0.004389435 0.011730464 -0.013234428 ------------------------------------------------------------------- Cartesian Forces: Max 0.059067245 RMS 0.026485113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053659667 RMS 0.017378761 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= -3.45D-02 DEPred=-4.26D-02 R= 8.11D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.11D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.26431244 RMS(Int)= 0.03687992 Iteration 2 RMS(Cart)= 0.06531464 RMS(Int)= 0.00365125 Iteration 3 RMS(Cart)= 0.00405285 RMS(Int)= 0.00001730 Iteration 4 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000001 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.83D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04259 0.01423 0.04116 0.00000 0.04116 2.08375 R2 2.85724 -0.05366 -0.10587 0.00000 -0.10587 2.75137 R3 2.57387 -0.01799 0.02583 0.00000 0.02583 2.59970 R4 2.04233 0.01379 0.04064 0.00000 0.04064 2.08297 R5 2.57245 -0.01563 0.02299 0.00000 0.02299 2.59545 R6 2.03803 0.01493 0.03204 0.00000 0.03204 2.07007 R7 2.03364 0.00868 0.02326 0.00000 0.02326 2.05690 R8 2.05044 0.01269 0.05687 0.00000 0.05687 2.10731 R9 2.03198 0.00771 0.01995 0.00000 0.01995 2.05193 A1 2.02364 -0.00580 -0.13756 0.00000 -0.13756 1.88608 A2 2.06912 0.00675 -0.05848 0.00000 -0.05848 2.01063 A3 2.19043 -0.00095 0.19604 0.00000 0.19604 2.38647 A4 2.02534 -0.00718 -0.13415 0.00000 -0.13415 1.89120 A5 2.18893 0.00077 0.18115 0.00000 0.18115 2.37008 A6 2.06891 0.00641 -0.04701 0.00000 -0.04701 2.02191 A7 1.85162 0.03608 0.29984 0.00000 0.29984 2.15146 A8 2.05488 -0.00087 -0.07903 0.00000 -0.07903 1.97585 A9 2.37669 -0.03521 -0.22081 0.00000 -0.22081 2.15588 A10 1.79173 0.03942 0.18007 0.00000 0.18007 1.97179 A11 2.11234 -0.00293 0.03588 0.00000 0.03588 2.14822 A12 2.37912 -0.03648 -0.21595 0.00000 -0.21595 2.16317 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.053660 0.000450 NO RMS Force 0.017379 0.000300 NO Maximum Displacement 0.997888 0.001800 NO RMS Displacement 0.313209 0.001200 NO Predicted change in Energy=-1.791783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038134 2.146063 0.843843 2 1 0 1.960635 1.258727 1.493858 3 6 0 0.922440 2.119558 -0.091227 4 1 0 0.317609 1.221517 0.115356 5 6 0 3.111147 2.967978 1.100092 6 1 0 3.314832 3.884061 0.535045 7 1 0 3.735174 2.615792 1.919426 8 6 0 0.478097 2.917861 -1.116723 9 1 0 -0.449609 2.530499 -1.599269 10 1 0 0.983634 3.829831 -1.419676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102675 0.000000 3 C 1.455964 2.081195 0.000000 4 H 2.084631 2.145038 1.102259 0.000000 5 C 1.375705 2.097682 2.632393 3.438559 0.000000 6 H 2.178520 3.105729 3.037964 4.030959 1.095433 7 H 2.063363 2.274142 3.492913 4.108336 1.088463 8 C 2.621681 3.430129 1.373452 2.102703 3.442344 9 H 3.507914 4.122393 2.079804 2.289541 4.489646 10 H 3.011738 4.006718 2.166461 3.098905 3.408567 6 7 8 9 10 6 H 0.000000 7 H 1.923981 0.000000 8 C 3.421834 4.462958 0.000000 9 H 4.534142 5.468171 1.115141 0.000000 10 H 3.042755 4.493825 1.085835 1.942860 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.868350 0.000000 2 1 0 -0.685134 1.732343 0.000000 3 6 0 -0.804063 -0.345452 0.000000 4 1 0 -1.867941 -0.057114 0.000000 5 6 0 1.339285 1.182799 0.000000 6 1 0 2.133657 0.428514 0.000000 7 1 0 1.528194 2.254744 0.000000 8 6 0 -0.549475 -1.695102 0.000000 9 1 0 -1.477677 -2.313148 0.000000 10 1 0 0.454418 -2.108909 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 24.8510470 4.7736073 4.0044059 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.8002146399 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=7.93D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.668378201540E-01 A.U. after 13 cycles Convg = 0.3371D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.025411224 0.030262681 -0.002649990 2 1 0.002457733 -0.004382281 0.005645329 3 6 -0.000338341 0.030464803 -0.024887969 4 1 -0.005780068 -0.004242815 -0.001529444 5 6 -0.058909243 -0.033274116 -0.023635949 6 1 0.002654887 -0.002505268 0.004298806 7 1 0.011543414 0.008625468 0.002931643 8 6 0.016028273 -0.041952935 0.047614510 9 1 0.009555936 0.014293690 -0.003348837 10 1 -0.002623816 0.002710773 -0.004438099 ------------------------------------------------------------------- Cartesian Forces: Max 0.058909243 RMS 0.021004852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054152243 RMS 0.017147185 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01520 0.01524 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11647 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16997 0.20075 0.22012 Eigenvalues --- 0.28926 0.36738 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38022 0.53928 0.59257 RFO step: Lambda=-2.27263199D-02 EMin= 2.36824107D-03 Quartic linear search produced a step of -0.26684. Iteration 1 RMS(Cart)= 0.21813535 RMS(Int)= 0.01418026 Iteration 2 RMS(Cart)= 0.01952910 RMS(Int)= 0.00005963 Iteration 3 RMS(Cart)= 0.00010014 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.79D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08375 0.00668 -0.01098 0.02336 0.01238 2.09613 R2 2.75137 -0.02154 0.02825 -0.10143 -0.07318 2.67819 R3 2.59970 -0.05415 -0.00689 -0.07737 -0.08427 2.51544 R4 2.08297 0.00634 -0.01084 0.02242 0.01158 2.09454 R5 2.59545 -0.05167 -0.00614 -0.07311 -0.07924 2.51621 R6 2.07007 -0.00382 -0.00855 0.00454 -0.00401 2.06606 R7 2.05690 0.00603 -0.00621 0.01776 0.01156 2.06845 R8 2.10731 -0.01147 -0.01518 -0.01032 -0.02549 2.08182 R9 2.05193 0.00229 -0.00532 0.01019 0.00486 2.05679 A1 1.88608 0.01864 0.03671 0.04844 0.08515 1.97123 A2 2.01063 0.01129 0.01561 0.03888 0.05449 2.06512 A3 2.38647 -0.02993 -0.05231 -0.08732 -0.13963 2.24684 A4 1.89120 0.01780 0.03580 0.04436 0.08016 1.97135 A5 2.37008 -0.02793 -0.04834 -0.07959 -0.12793 2.24216 A6 2.02191 0.01014 0.01254 0.03523 0.04777 2.06968 A7 2.15146 -0.00347 -0.08001 0.04205 -0.03796 2.11350 A8 1.97585 0.01553 0.02109 0.05967 0.08076 2.05660 A9 2.15588 -0.01206 0.05892 -0.10172 -0.04279 2.11308 A10 1.97179 0.01494 -0.04805 0.11954 0.07149 2.04329 A11 2.14822 -0.00198 -0.00957 -0.01230 -0.02187 2.12635 A12 2.16317 -0.01296 0.05762 -0.10725 -0.04962 2.11355 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.054152 0.000450 NO RMS Force 0.017147 0.000300 NO Maximum Displacement 0.563434 0.001800 NO RMS Displacement 0.228363 0.001200 NO Predicted change in Energy=-1.378651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.992826 2.062917 0.872135 2 1 0 1.989574 1.198534 1.567268 3 6 0 0.908694 2.042057 -0.040435 4 1 0 0.244340 1.165653 0.097649 5 6 0 2.969486 2.960297 0.984850 6 1 0 3.016676 3.829569 0.323437 7 1 0 3.724011 2.799683 1.761378 8 6 0 0.615999 2.918573 -0.999076 9 1 0 -0.281280 2.717150 -1.605668 10 1 0 1.231768 3.797455 -1.180812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109224 0.000000 3 C 1.417238 2.112946 0.000000 4 H 2.112372 2.281820 1.108385 0.000000 5 C 1.331112 2.098392 2.478152 3.381463 0.000000 6 H 2.114331 3.086162 2.787685 3.851398 1.093310 7 H 2.081004 2.368465 3.427322 4.188813 1.094578 8 C 2.475728 3.381029 1.331519 2.100872 3.078409 9 H 3.426235 4.186943 2.078880 2.363198 4.163818 10 H 2.793282 3.857538 2.118079 3.088018 2.900101 6 7 8 9 10 6 H 0.000000 7 H 1.904905 0.000000 8 C 2.888287 4.158603 0.000000 9 H 3.979376 5.233179 1.101651 0.000000 10 H 2.334457 3.982877 1.088409 1.907060 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.890971 0.000000 2 1 0 -0.549005 1.854803 0.000000 3 6 0 -0.860618 -0.235039 0.000000 4 1 0 -1.933984 0.041371 0.000000 5 6 0 1.330746 0.922181 0.000000 6 1 0 1.917186 -0.000540 0.000000 7 1 0 1.818993 1.901832 0.000000 8 6 0 -0.535275 -1.526199 0.000000 9 1 0 -1.363988 -2.252057 0.000000 10 1 0 0.501680 -1.856890 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1870192 5.7376564 4.5587456 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1260458765 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=3.46D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.522928960238E-01 A.U. after 11 cycles Convg = 0.6632D-08 -V/T = 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013625081 -0.008912219 0.018876523 2 1 0.000998056 -0.000469099 0.001234381 3 6 -0.019038687 -0.007689853 -0.010112682 4 1 -0.001702327 -0.000653944 -0.000931376 5 6 -0.002683991 -0.001197306 -0.001334222 6 1 0.005483556 0.003511173 0.001865990 7 1 0.005742327 0.007236240 -0.000919865 8 6 -0.004654071 -0.005598550 0.000530508 9 1 0.003234452 0.008391732 -0.004002804 10 1 -0.001004395 0.005381825 -0.005206453 ------------------------------------------------------------------- Cartesian Forces: Max 0.019038687 RMS 0.007075662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030422508 RMS 0.007433102 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 2 3 4 DE= -1.45D-02 DEPred=-1.38D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 8.4853D-01 9.1232D-01 Trust test= 1.06D+00 RLast= 3.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01514 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09378 0.13841 0.16000 Eigenvalues --- 0.16000 0.16009 0.17003 0.17539 0.22011 Eigenvalues --- 0.36153 0.36988 0.37173 0.37230 0.37230 Eigenvalues --- 0.37584 0.41302 0.53936 0.77352 RFO step: Lambda=-7.17077744D-03 EMin= 2.36824107D-03 Quartic linear search produced a step of 0.03197. Iteration 1 RMS(Cart)= 0.07874042 RMS(Int)= 0.00440309 Iteration 2 RMS(Cart)= 0.00502922 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09613 0.00114 0.00040 0.01144 0.01184 2.10797 R2 2.67819 0.03042 -0.00234 0.07376 0.07142 2.74961 R3 2.51544 0.01267 -0.00269 0.00426 0.00156 2.51700 R4 2.09454 0.00142 0.00037 0.01193 0.01230 2.10684 R5 2.51621 0.01216 -0.00253 0.00433 0.00180 2.51800 R6 2.06606 0.00190 -0.00013 0.00818 0.00805 2.07411 R7 2.06845 0.00224 0.00037 0.01199 0.01235 2.08081 R8 2.08182 -0.00196 -0.00081 -0.00496 -0.00577 2.07604 R9 2.05679 0.00465 0.00016 0.01631 0.01647 2.07326 A1 1.97123 0.00503 0.00272 0.02998 0.03270 2.00393 A2 2.06512 0.00251 0.00174 0.01664 0.01838 2.08350 A3 2.24684 -0.00754 -0.00446 -0.04662 -0.05108 2.19576 A4 1.97135 0.00493 0.00256 0.02904 0.03160 2.00296 A5 2.24216 -0.00677 -0.00409 -0.04184 -0.04592 2.19623 A6 2.06968 0.00184 0.00153 0.01279 0.01432 2.08400 A7 2.11350 0.00274 -0.00121 0.04328 0.04207 2.15557 A8 2.05660 0.00794 0.00258 0.05938 0.06196 2.11857 A9 2.11308 -0.01069 -0.00137 -0.10267 -0.10404 2.00905 A10 2.04329 0.00930 0.00229 0.09682 0.09911 2.14240 A11 2.12635 0.00147 -0.00070 0.00758 0.00688 2.13322 A12 2.11355 -0.01078 -0.00159 -0.10440 -0.10599 2.00757 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030423 0.000450 NO RMS Force 0.007433 0.000300 NO Maximum Displacement 0.219141 0.001800 NO RMS Displacement 0.080060 0.001200 NO Predicted change in Energy=-3.842856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990235 2.019753 0.904766 2 1 0 2.019919 1.164736 1.620572 3 6 0 0.875858 1.994844 -0.030464 4 1 0 0.189365 1.123891 0.084239 5 6 0 2.937948 2.953834 0.963032 6 1 0 2.974537 3.822439 0.293069 7 1 0 3.751175 2.900247 1.703469 8 6 0 0.629300 2.902282 -0.974520 9 1 0 -0.230075 2.833114 -1.655403 10 1 0 1.273832 3.776748 -1.128032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115488 0.000000 3 C 1.455030 2.173448 0.000000 4 H 2.172318 2.390170 1.114894 0.000000 5 C 1.331940 2.115658 2.481716 3.416969 0.000000 6 H 2.143059 3.120408 2.801648 3.883678 1.097572 7 H 2.124643 2.452778 3.477604 4.296957 1.101116 8 C 2.482482 3.418682 1.332470 2.115937 3.014402 9 H 3.485082 4.310217 2.136869 2.474617 4.111830 10 H 2.780744 3.864464 2.130310 3.111804 2.796251 6 7 8 9 10 6 H 0.000000 7 H 1.855487 0.000000 8 C 2.820213 4.113117 0.000000 9 H 3.878768 5.209307 1.098595 0.000000 10 H 2.216757 3.863015 1.097123 1.852107 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.924967 0.000000 2 1 0 -0.506192 1.918991 0.000000 3 6 0 -0.899736 -0.218530 0.000000 4 1 0 -1.984117 0.040521 0.000000 5 6 0 1.330782 0.869450 0.000000 6 1 0 1.897982 -0.070203 0.000000 7 1 0 1.942910 1.784740 0.000000 8 6 0 -0.533164 -1.499585 0.000000 9 1 0 -1.257968 -2.325158 0.000000 10 1 0 0.520095 -1.806705 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8785447 5.8593367 4.5753222 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9487002518 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=8.31D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.490349065415E-01 A.U. after 11 cycles Convg = 0.1884D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006519939 -0.007203095 0.000226465 2 1 -0.001171296 0.004691046 -0.004791785 3 6 -0.000860322 -0.007798727 0.005559311 4 1 0.004481423 0.004502384 0.000206550 5 6 0.003825919 0.002029302 0.001641412 6 1 -0.000017202 -0.000158761 0.000113440 7 1 -0.001126823 0.000741576 -0.001564775 8 6 0.000815181 0.002591854 -0.001393872 9 1 0.000631213 -0.000568627 0.001000253 10 1 -0.000058155 0.001173048 -0.000996999 ------------------------------------------------------------------- Cartesian Forces: Max 0.007798727 RMS 0.003229166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006701713 RMS 0.002287569 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 3 4 5 DE= -3.26D-03 DEPred=-3.84D-03 R= 8.48D-01 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.4270D+00 6.7606D-01 Trust test= 8.48D-01 RLast= 2.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01509 0.01510 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09823 0.13029 0.16000 Eigenvalues --- 0.16000 0.16408 0.16837 0.17471 0.22013 Eigenvalues --- 0.36871 0.37138 0.37214 0.37230 0.37512 Eigenvalues --- 0.38261 0.45573 0.53938 0.76618 RFO step: Lambda=-4.08221214D-04 EMin= 2.36824107D-03 Quartic linear search produced a step of -0.08465. Iteration 1 RMS(Cart)= 0.01261211 RMS(Int)= 0.00004727 Iteration 2 RMS(Cart)= 0.00005832 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.61D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10797 -0.00670 -0.00100 -0.01587 -0.01687 2.09109 R2 2.74961 -0.00665 -0.00605 -0.00899 -0.01504 2.73457 R3 2.51700 0.00375 -0.00013 0.00695 0.00682 2.52382 R4 2.10684 -0.00626 -0.00104 -0.01470 -0.01574 2.09111 R5 2.51800 0.00291 -0.00015 0.00556 0.00541 2.52341 R6 2.07411 -0.00020 -0.00068 -0.00003 -0.00071 2.07340 R7 2.08081 -0.00192 -0.00105 -0.00371 -0.00475 2.07605 R8 2.07604 -0.00108 0.00049 -0.00430 -0.00381 2.07224 R9 2.07326 0.00104 -0.00139 0.00423 0.00284 2.07610 A1 2.00393 -0.00117 -0.00277 -0.00052 -0.00329 2.00064 A2 2.08350 0.00135 -0.00156 0.01066 0.00910 2.09260 A3 2.19576 -0.00018 0.00432 -0.01013 -0.00581 2.18995 A4 2.00296 -0.00089 -0.00268 0.00057 -0.00210 2.00085 A5 2.19623 -0.00059 0.00389 -0.01096 -0.00707 2.18916 A6 2.08400 0.00148 -0.00121 0.01038 0.00917 2.09317 A7 2.15557 -0.00055 -0.00356 -0.00339 -0.00695 2.14862 A8 2.11857 0.00107 -0.00525 0.01500 0.00976 2.12832 A9 2.00905 -0.00052 0.00881 -0.01161 -0.00281 2.00624 A10 2.14240 -0.00182 -0.00839 -0.00174 -0.01013 2.13227 A11 2.13322 0.00209 -0.00058 0.01221 0.01163 2.14485 A12 2.00757 -0.00027 0.00897 -0.01048 -0.00151 2.00606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006702 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.029431 0.001800 NO RMS Displacement 0.012628 0.001200 NO Predicted change in Energy=-2.324235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984597 2.012612 0.905698 2 1 0 2.009468 1.162395 1.613502 3 6 0 0.877107 1.989914 -0.025413 4 1 0 0.196003 1.125307 0.088786 5 6 0 2.932494 2.951888 0.959927 6 1 0 2.958963 3.816287 0.284684 7 1 0 3.749625 2.911412 1.693125 8 6 0 0.639505 2.905260 -0.968175 9 1 0 -0.218719 2.834936 -1.647139 10 1 0 1.283052 3.781876 -1.124269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106560 0.000000 3 C 1.447072 2.157098 0.000000 4 H 2.157249 2.369555 1.106566 0.000000 5 C 1.335548 2.116937 2.474046 3.403478 0.000000 6 H 2.142030 3.116158 2.786741 3.861825 1.097196 7 H 2.131480 2.468511 3.471872 4.288625 1.098600 8 C 2.473357 3.402857 1.335333 2.117096 2.996256 9 H 3.470994 4.288822 2.131876 2.471490 4.091529 10 H 2.782666 3.858077 2.140889 3.116173 2.784495 6 7 8 9 10 6 H 0.000000 7 H 1.851392 0.000000 8 C 2.789177 4.093336 0.000000 9 H 3.846122 5.187578 1.096580 0.000000 10 H 2.189751 3.844399 1.098623 1.850785 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.924979 0.000000 2 1 0 -0.498718 1.912782 0.000000 3 6 0 -0.902480 -0.206192 0.000000 4 1 0 -1.976440 0.060451 0.000000 5 6 0 1.333582 0.852547 0.000000 6 1 0 1.882147 -0.097672 0.000000 7 1 0 1.964544 1.751886 0.000000 8 6 0 -0.534721 -1.489885 0.000000 9 1 0 -1.266249 -2.306803 0.000000 10 1 0 0.516430 -1.809345 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6923802 5.9291872 4.6086316 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0379526802 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 4 Cut=1.00D-07 Err=1.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488158658907E-01 A.U. after 9 cycles Convg = 0.8720D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001955085 -0.000296886 0.001915782 2 1 0.000064119 0.000730378 -0.000534753 3 6 -0.002284590 -0.000642362 -0.001439894 4 1 0.000506687 0.000748465 -0.000169950 5 6 0.000403474 -0.000663604 0.000881701 6 1 0.000115110 0.000246711 -0.000100517 7 1 -0.000487201 -0.000026628 -0.000396172 8 6 0.000720741 0.000459421 0.000246936 9 1 -0.000528912 -0.000237093 -0.000261996 10 1 -0.000464514 -0.000318403 -0.000141136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284590 RMS 0.000823576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002705571 RMS 0.000665398 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 3 4 5 6 DE= -2.19D-04 DEPred=-2.32D-04 R= 9.42D-01 SS= 1.41D+00 RLast= 3.92D-02 DXNew= 1.4270D+00 1.1763D-01 Trust test= 9.42D-01 RLast= 3.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09835 0.14872 0.15576 Eigenvalues --- 0.16000 0.16010 0.16897 0.17904 0.22054 Eigenvalues --- 0.32307 0.37039 0.37184 0.37230 0.37243 Eigenvalues --- 0.38445 0.52794 0.54547 0.75144 RFO step: Lambda=-4.34957749D-05 EMin= 2.36824107D-03 Quartic linear search produced a step of -0.05778. Iteration 1 RMS(Cart)= 0.01049912 RMS(Int)= 0.00002949 Iteration 2 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09109 -0.00090 0.00097 -0.00423 -0.00326 2.08783 R2 2.73457 0.00271 0.00087 0.00359 0.00446 2.73903 R3 2.52382 -0.00027 -0.00039 -0.00039 -0.00078 2.52304 R4 2.09111 -0.00091 0.00091 -0.00414 -0.00323 2.08788 R5 2.52341 0.00009 -0.00031 0.00004 -0.00027 2.52315 R6 2.07340 0.00026 0.00004 0.00041 0.00045 2.07385 R7 2.07605 -0.00063 0.00027 -0.00210 -0.00182 2.07423 R8 2.07224 0.00059 0.00022 0.00117 0.00139 2.07362 R9 2.07610 -0.00051 -0.00016 -0.00103 -0.00119 2.07490 A1 2.00064 -0.00043 0.00019 -0.00306 -0.00287 1.99777 A2 2.09260 -0.00064 -0.00053 -0.00226 -0.00278 2.08981 A3 2.18995 0.00107 0.00034 0.00532 0.00565 2.19561 A4 2.00085 -0.00048 0.00012 -0.00309 -0.00297 1.99788 A5 2.18916 0.00118 0.00041 0.00540 0.00581 2.19498 A6 2.09317 -0.00069 -0.00053 -0.00231 -0.00284 2.09033 A7 2.14862 0.00022 0.00040 0.00164 0.00204 2.15066 A8 2.12832 -0.00017 -0.00056 -0.00071 -0.00127 2.12705 A9 2.00624 -0.00005 0.00016 -0.00093 -0.00077 2.00547 A10 2.13227 -0.00052 0.00059 -0.00430 -0.00371 2.12856 A11 2.14485 0.00056 -0.00067 0.00491 0.00423 2.14909 A12 2.00606 -0.00004 0.00009 -0.00061 -0.00052 2.00554 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002706 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.024252 0.001800 NO RMS Displacement 0.010490 0.001200 NO Predicted change in Energy=-2.257552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986911 2.015739 0.905157 2 1 0 2.008782 1.165536 1.610378 3 6 0 0.877780 1.993439 -0.027682 4 1 0 0.199348 1.129183 0.088525 5 6 0 2.937978 2.950842 0.965473 6 1 0 2.971796 3.818277 0.294079 7 1 0 3.751392 2.903595 1.700951 8 6 0 0.634283 2.904979 -0.972425 9 1 0 -0.227320 2.826053 -1.647340 10 1 0 1.271142 3.784246 -1.136393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104835 0.000000 3 C 1.449434 2.155882 0.000000 4 H 2.155980 2.364616 1.104858 0.000000 5 C 1.335134 2.113439 2.479393 3.404052 0.000000 6 H 2.143026 3.114013 2.796153 3.867809 1.097432 7 H 2.129547 2.462873 3.474796 4.285496 1.097636 8 C 2.479045 3.403789 1.335191 2.113820 3.010741 9 H 3.474862 4.286046 2.130207 2.464679 4.106272 10 H 2.794257 3.866071 2.142654 3.114246 2.809047 6 7 8 9 10 6 H 0.000000 7 H 1.850325 0.000000 8 C 2.811070 4.106496 0.000000 9 H 3.871429 5.200694 1.097315 0.000000 10 H 2.222529 3.870105 1.097992 1.850564 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.924302 0.000000 2 1 0 -0.504085 1.907438 0.000000 3 6 0 -0.900131 -0.211755 0.000000 4 1 0 -1.972539 0.054049 0.000000 5 6 0 1.333768 0.863925 0.000000 6 1 0 1.892934 -0.080369 0.000000 7 1 0 1.954889 1.768919 0.000000 8 6 0 -0.535547 -1.496205 0.000000 9 1 0 -1.272584 -2.309148 0.000000 10 1 0 0.512844 -1.822490 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8225870 5.8813791 4.5860427 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9964642831 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.04D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487997426709E-01 A.U. after 9 cycles Convg = 0.5792D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000090793 0.000305748 -0.000169032 2 1 -0.000015341 -0.000295108 0.000225124 3 6 0.000090722 0.000358556 -0.000211730 4 1 -0.000198547 -0.000261151 0.000040647 5 6 -0.000215046 -0.000074119 -0.000124511 6 1 -0.000124904 0.000042540 -0.000141427 7 1 0.000071500 -0.000015568 0.000073866 8 6 0.000590861 0.000215176 0.000332800 9 1 -0.000218196 -0.000088540 -0.000115567 10 1 -0.000071842 -0.000187534 0.000089830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590861 RMS 0.000208010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000577950 RMS 0.000215591 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.61D-05 DEPred=-2.26D-05 R= 7.14D-01 SS= 1.41D+00 RLast= 1.36D-02 DXNew= 1.4270D+00 4.0862D-02 Trust test= 7.14D-01 RLast= 1.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09933 0.14454 0.15842 Eigenvalues --- 0.16001 0.16021 0.16911 0.20048 0.22080 Eigenvalues --- 0.34732 0.37117 0.37184 0.37230 0.37426 Eigenvalues --- 0.39313 0.52284 0.54511 0.78961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.63265191D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78334 0.21666 Iteration 1 RMS(Cart)= 0.00333356 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08783 0.00037 0.00071 -0.00012 0.00059 2.08842 R2 2.73903 -0.00024 -0.00097 0.00107 0.00010 2.73913 R3 2.52304 -0.00023 0.00017 -0.00036 -0.00019 2.52285 R4 2.08788 0.00033 0.00070 -0.00020 0.00050 2.08838 R5 2.52315 -0.00031 0.00006 -0.00031 -0.00025 2.52290 R6 2.07385 0.00012 -0.00010 0.00047 0.00037 2.07422 R7 2.07423 0.00010 0.00039 -0.00032 0.00007 2.07430 R8 2.07362 0.00025 -0.00030 0.00090 0.00060 2.07422 R9 2.07490 -0.00021 0.00026 -0.00077 -0.00051 2.07439 A1 1.99777 0.00026 0.00062 0.00040 0.00103 1.99879 A2 2.08981 0.00032 0.00060 0.00073 0.00134 2.09115 A3 2.19561 -0.00058 -0.00123 -0.00114 -0.00236 2.19324 A4 1.99788 0.00024 0.00064 0.00027 0.00092 1.99880 A5 2.19498 -0.00049 -0.00126 -0.00068 -0.00194 2.19303 A6 2.09033 0.00026 0.00062 0.00041 0.00103 2.09135 A7 2.15066 -0.00020 -0.00044 -0.00088 -0.00132 2.14934 A8 2.12705 0.00009 0.00028 0.00013 0.00041 2.12746 A9 2.00547 0.00012 0.00017 0.00075 0.00091 2.00639 A10 2.12856 -0.00006 0.00080 -0.00131 -0.00050 2.12805 A11 2.14909 -0.00005 -0.00092 0.00057 -0.00034 2.14874 A12 2.00554 0.00011 0.00011 0.00074 0.00085 2.00639 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.008949 0.001800 NO RMS Displacement 0.003335 0.001200 NO Predicted change in Energy=-2.419787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986578 2.014556 0.905826 2 1 0 2.009160 1.164426 1.611598 3 6 0 0.877528 1.992575 -0.027200 4 1 0 0.198205 1.128553 0.088054 5 6 0 2.936363 2.950952 0.963999 6 1 0 2.967060 3.817337 0.290779 7 1 0 3.750846 2.906054 1.698497 8 6 0 0.636442 2.905523 -0.971014 9 1 0 -0.224896 2.828157 -1.646962 10 1 0 1.274809 3.783755 -1.132852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105145 0.000000 3 C 1.449487 2.156869 0.000000 4 H 2.156857 2.366862 1.105123 0.000000 5 C 1.335033 2.114418 2.477855 3.403811 0.000000 6 H 2.142347 3.114494 2.792313 3.864870 1.097630 7 H 2.129727 2.464608 3.473965 4.286525 1.097673 8 C 2.477745 3.403772 1.335059 2.114545 3.005990 9 H 3.474089 4.286866 2.130062 2.465350 4.101921 10 H 2.791575 3.864216 2.142107 3.114448 2.801983 6 7 8 9 10 6 H 0.000000 7 H 1.851061 0.000000 8 C 2.802732 4.101927 0.000000 9 H 3.862888 5.196604 1.097631 0.000000 10 H 2.211689 3.862339 1.097722 1.851105 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.925034 0.000000 2 1 0 -0.502574 1.909292 0.000000 3 6 0 -0.900906 -0.210475 0.000000 4 1 0 -1.973642 0.055110 0.000000 5 6 0 1.333479 0.860639 0.000000 6 1 0 1.888642 -0.086243 0.000000 7 1 0 1.957720 1.763528 0.000000 8 6 0 -0.534705 -1.494328 0.000000 9 1 0 -1.271315 -2.308084 0.000000 10 1 0 0.513961 -1.818820 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7814807 5.8958461 4.5928295 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0089432234 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=3.33D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487972380508E-01 A.U. after 8 cycles Convg = 0.6703D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000034765 0.000009627 -0.000037576 2 1 -0.000011554 -0.000069382 0.000046115 3 6 0.000024135 0.000036776 -0.000009003 4 1 -0.000051336 -0.000071346 0.000013596 5 6 0.000009596 0.000035173 -0.000020173 6 1 0.000002943 -0.000000260 0.000002733 7 1 0.000039334 0.000017052 0.000019953 8 6 0.000105562 0.000079742 0.000026112 9 1 -0.000038262 -0.000012579 -0.000022645 10 1 -0.000045653 -0.000024803 -0.000019112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105562 RMS 0.000039617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088755 RMS 0.000032231 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.50D-06 DEPred=-2.42D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 4.40D-03 DXNew= 1.4270D+00 1.3212D-02 Trust test= 1.04D+00 RLast= 4.40D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10278 0.13650 0.15926 Eigenvalues --- 0.15998 0.16028 0.16927 0.21367 0.22442 Eigenvalues --- 0.33068 0.36476 0.37136 0.37211 0.37239 Eigenvalues --- 0.38023 0.51352 0.54266 0.83960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.02635884D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02595 -0.02877 0.00282 Iteration 1 RMS(Cart)= 0.00016998 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08842 0.00008 0.00002 0.00021 0.00023 2.08865 R2 2.73913 0.00001 -0.00001 0.00000 -0.00001 2.73913 R3 2.52285 0.00007 0.00000 0.00011 0.00010 2.52295 R4 2.08838 0.00009 0.00002 0.00022 0.00025 2.08863 R5 2.52290 0.00004 -0.00001 0.00004 0.00003 2.52293 R6 2.07422 0.00000 0.00001 -0.00001 0.00000 2.07422 R7 2.07430 0.00004 0.00001 0.00011 0.00011 2.07442 R8 2.07422 0.00004 0.00001 0.00013 0.00014 2.07436 R9 2.07439 -0.00004 -0.00001 -0.00012 -0.00013 2.07426 A1 1.99879 -0.00001 0.00003 -0.00010 -0.00007 1.99873 A2 2.09115 0.00002 0.00004 0.00011 0.00015 2.09131 A3 2.19324 -0.00002 -0.00008 -0.00001 -0.00009 2.19315 A4 1.99880 -0.00001 0.00003 -0.00009 -0.00006 1.99874 A5 2.19303 0.00001 -0.00007 0.00010 0.00003 2.19306 A6 2.09135 0.00000 0.00003 -0.00001 0.00003 2.09138 A7 2.14934 -0.00001 -0.00004 -0.00002 -0.00006 2.14928 A8 2.12746 0.00003 0.00001 0.00017 0.00018 2.12764 A9 2.00639 -0.00002 0.00003 -0.00015 -0.00012 2.00626 A10 2.12805 -0.00004 0.00000 -0.00025 -0.00026 2.12780 A11 2.14874 0.00005 -0.00002 0.00039 0.00037 2.14911 A12 2.00639 -0.00002 0.00002 -0.00013 -0.00011 2.00628 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-5.682394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1051 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,5) 1.335 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1051 -DE/DX = 0.0001 ! ! R5 R(3,8) 1.3351 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0977 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5223 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8141 -DE/DX = 0.0 ! ! A3 A(3,1,5) 125.6636 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5227 -DE/DX = 0.0 ! ! A5 A(1,3,8) 125.6516 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.8256 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.1481 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.8945 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.9574 -DE/DX = 0.0 ! ! A10 A(3,8,9) 121.9285 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.1139 -DE/DX = 0.0001 ! ! A12 A(9,8,10) 114.9575 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986578 2.014556 0.905826 2 1 0 2.009160 1.164426 1.611598 3 6 0 0.877528 1.992575 -0.027200 4 1 0 0.198205 1.128553 0.088054 5 6 0 2.936363 2.950952 0.963999 6 1 0 2.967060 3.817337 0.290779 7 1 0 3.750846 2.906054 1.698497 8 6 0 0.636442 2.905523 -0.971014 9 1 0 -0.224896 2.828157 -1.646962 10 1 0 1.274809 3.783755 -1.132852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105145 0.000000 3 C 1.449487 2.156869 0.000000 4 H 2.156857 2.366862 1.105123 0.000000 5 C 1.335033 2.114418 2.477855 3.403811 0.000000 6 H 2.142347 3.114494 2.792313 3.864870 1.097630 7 H 2.129727 2.464608 3.473965 4.286525 1.097673 8 C 2.477745 3.403772 1.335059 2.114545 3.005990 9 H 3.474089 4.286866 2.130062 2.465350 4.101921 10 H 2.791575 3.864216 2.142107 3.114448 2.801983 6 7 8 9 10 6 H 0.000000 7 H 1.851061 0.000000 8 C 2.802732 4.101927 0.000000 9 H 3.862888 5.196604 1.097631 0.000000 10 H 2.211689 3.862339 1.097722 1.851105 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.925034 0.000000 2 1 0 -0.502574 1.909292 0.000000 3 6 0 -0.900906 -0.210475 0.000000 4 1 0 -1.973642 0.055110 0.000000 5 6 0 1.333479 0.860639 0.000000 6 1 0 1.888642 -0.086243 0.000000 7 1 0 1.957720 1.763528 0.000000 8 6 0 -0.534705 -1.494328 0.000000 9 1 0 -1.271315 -2.308084 0.000000 10 1 0 0.513961 -1.818820 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7814807 5.8958461 4.5928295 ********************************************************************** 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 -- -1.32738 -1.12532 -0.88834 -0.70106 -0.61970 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43758 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14490 0.14522 0.15735 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18933 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136320 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136321 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880343 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207988 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887345 0.000000 0.000000 0.000000 8 C 0.000000 4.207984 0.000000 0.000000 9 H 0.000000 0.000000 0.887287 0.000000 10 H 0.000000 0.000000 0.000000 0.888053 Mulliken atomic charges: 1 1 C -0.136320 2 H 0.119646 3 C -0.136321 4 H 0.119657 5 C -0.207988 6 H 0.111996 7 H 0.112655 8 C -0.207984 9 H 0.112713 10 H 0.111947 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016674 3 C -0.016664 5 C 0.016662 8 C 0.016676 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0326 Y= -0.0258 Z= 0.0000 Tot= 0.0416 N-N= 7.000894322340D+01 E-N=-1.117239908992D+02 KE=-1.339920273414D+01 1|1|UNPC-CHWS-LAP16|FOpt|RAM1|ZDO|C4H6|MW1008|09-Nov-2011|0||# opt am1 geom=connectivity||Cis butadiene optimisation AM1||0,1|C,1.9865777792 ,2.0145557058,0.9058264028|H,2.0091599608,1.1644257665,1.6115983854|C, 0.8775281025,1.9925748036,-0.0272002503|H,0.1982048599,1.1285526828,0. 0880537805|C,2.9363627792,2.9509519556,0.9639994977|H,2.9670604118,3.8 173368675,0.2907790346|H,3.7508459168,2.906054201,1.6984971373|C,0.636 4417579,2.9055233092,-0.9710141478|H,-0.2248963954,2.8281573045,-1.646 9617123|H,1.2748085654,3.7837545452,-1.1328523554||Version=IA32W-G09Re vB.01|State=1-A'|HF=0.0487972|RMSD=6.703e-009|RMSF=3.962e-005|Dipole=0 .0053593,0.0139616,-0.0066784|PG=CS [SG(C4H6)]||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 15:42:59 2011.