Entering Link 1 = C:\G09W\l1.exe PID= 1452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Feb-2010 ****************************************** %chk=D:\Yr3PhysicalComputational\cis_butadiene_opt.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.75595 -0.63367 H -0.89686 1.11605 -1.22661 C 0. -0.75595 -0.63367 H -0.89686 -1.11605 -1.22661 C 0. -1.38768 0.6573 H 0. -2.48197 0.69121 H 0. -0.88819 1.62023 C 0. 1.38768 0.6573 H 0. 2.48197 0.69121 H 0. 0.88819 1.62023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1338 estimate D2E/DX2 ! ! R2 R(1,3) 1.5119 estimate D2E/DX2 ! ! R3 R(1,8) 1.4373 estimate D2E/DX2 ! ! R4 R(3,4) 1.1338 estimate D2E/DX2 ! ! R5 R(3,5) 1.4373 estimate D2E/DX2 ! ! R6 R(5,6) 1.0948 estimate D2E/DX2 ! ! R7 R(5,7) 1.0848 estimate D2E/DX2 ! ! R8 R(8,9) 1.0948 estimate D2E/DX2 ! ! R9 R(8,10) 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.517 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.2767 estimate D2E/DX2 ! ! A3 A(3,1,8) 116.0745 estimate D2E/DX2 ! ! A4 A(1,3,4) 108.517 estimate D2E/DX2 ! ! A5 A(1,3,5) 116.0745 estimate D2E/DX2 ! ! A6 A(4,3,5) 109.2767 estimate D2E/DX2 ! ! A7 A(3,5,6) 117.8493 estimate D2E/DX2 ! ! A8 A(3,5,7) 126.5086 estimate D2E/DX2 ! ! A9 A(6,5,7) 115.6421 estimate D2E/DX2 ! ! A10 A(1,8,9) 117.8493 estimate D2E/DX2 ! ! A11 A(1,8,10) 126.5086 estimate D2E/DX2 ! ! A12 A(9,8,10) 115.6421 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -123.4698 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 123.4698 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -56.9265 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 123.0735 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 180.0 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 56.9265 estimate D2E/DX2 ! ! D12 D(4,3,5,7) -123.0735 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 0.000000 0.755953 -0.633671 2 1 0 -0.896862 1.116047 -1.226612 3 6 0 0.000000 -0.755953 -0.633671 4 1 0 -0.896862 -1.116047 -1.226612 5 6 0 0.000000 -1.387683 0.657302 6 1 0 0.000000 -2.481975 0.691209 7 1 0 0.000000 -0.888192 1.620226 8 6 0 0.000000 1.387683 0.657302 9 1 0 0.000000 2.481975 0.691209 10 1 0 0.000000 0.888192 1.620226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.133847 0.000000 3 C 1.511905 2.158778 0.000000 4 H 2.158778 2.232094 1.133847 0.000000 5 C 2.502356 3.259165 1.437253 2.104110 0.000000 6 H 3.498497 4.174705 2.175881 2.519555 1.094817 7 H 2.789850 3.595250 2.257773 2.993453 1.084764 8 C 1.437253 2.104110 2.502356 3.259165 2.775365 9 H 2.175881 2.519555 3.498497 4.174705 3.869806 10 H 2.257773 2.993453 2.789850 3.595250 2.471200 6 7 8 9 10 6 H 0.000000 7 H 1.844781 0.000000 8 C 3.869806 2.471200 0.000000 9 H 4.963950 3.495868 1.094817 0.000000 10 H 3.495868 1.776384 1.084764 1.844781 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059791 -0.715445 0.755953 2 1 0 0.837071 -1.308386 1.116047 3 6 0 -0.059791 -0.715445 -0.755953 4 1 0 0.837071 -1.308386 -1.116047 5 6 0 -0.059791 0.575528 -1.387683 6 1 0 -0.059791 0.609435 -2.481975 7 1 0 -0.059791 1.538452 -0.888192 8 6 0 -0.059791 0.575528 1.387683 9 1 0 -0.059791 0.609435 2.481975 10 1 0 -0.059791 1.538452 0.888192 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4545379 6.4944156 4.7770375 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 69.7008735314 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 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= 12 J= 10 Cut=1.00D-07 Err=3.18D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.162579285022 A.U. after 13 cycles Convg = 0.6589D-08 -V/T = 1.0048 ********************************************************************** 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 -- -1.28766 -1.06964 -0.88691 -0.69712 -0.59623 Alpha occ. eigenvalues -- -0.54792 -0.48773 -0.47137 -0.45131 -0.37601 Alpha occ. eigenvalues -- -0.32470 Alpha virt. eigenvalues -- -0.00884 0.03475 0.14473 0.14761 0.15741 Alpha virt. eigenvalues -- 0.16194 0.17419 0.18206 0.19083 0.19722 Alpha virt. eigenvalues -- 0.20460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156401 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156401 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892004 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 0.882290 0.000000 0.000000 0.000000 8 C 0.000000 4.208866 0.000000 0.000000 9 H 0.000000 0.000000 0.892004 0.000000 10 H 0.000000 0.000000 0.000000 0.882290 Mulliken atomic charges: 1 1 C -0.156401 2 H 0.139561 3 C -0.156401 4 H 0.139561 5 C -0.208866 6 H 0.107996 7 H 0.117710 8 C -0.208866 9 H 0.107996 10 H 0.117710 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016840 3 C -0.016840 5 C 0.016840 8 C 0.016840 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3746 Y= 1.0469 Z= 0.0000 Tot= 1.7278 N-N= 6.970087353136D+01 E-N=-9.072403095561D+01 KE=-3.395932927195D+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 -0.055101012 -0.020243552 0.111706994 2 1 0.037668893 0.011856618 -0.016361486 3 6 -0.055101012 0.020243552 0.111706994 4 1 0.037668893 -0.011856618 -0.016361486 5 6 0.007899806 0.019782846 -0.097887230 6 1 -0.005733066 -0.001101616 0.000507183 7 1 0.015265379 0.000506318 0.002034538 8 6 0.007899806 -0.019782846 -0.097887230 9 1 -0.005733066 0.001101616 0.000507183 10 1 0.015265379 -0.000506318 0.002034538 ------------------------------------------------------------------- Cartesian Forces: Max 0.111706994 RMS 0.043250466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094075226 RMS 0.030386670 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. Eigenvalues --- 0.00608 0.01596 0.01596 0.01596 0.01596 Eigenvalues --- 0.03500 0.03500 0.12817 0.12817 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23395 0.23395 Eigenvalues --- 0.30200 0.30200 0.31160 0.34262 0.34262 Eigenvalues --- 0.35425 0.35425 0.39965 0.399651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00315942D-01 EMin= 6.08462613D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.10716483 RMS(Int)= 0.00486916 Iteration 2 RMS(Cart)= 0.00837674 RMS(Int)= 0.00168543 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00168537 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00168537 ClnCor: largest displacement from symmetrization is 2.61D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14266 -0.01747 0.00000 -0.01899 -0.01899 2.12367 R2 2.85709 -0.02757 0.00000 -0.02926 -0.02926 2.82783 R3 2.71601 -0.09408 0.00000 -0.08225 -0.08225 2.63376 R4 2.14266 -0.01747 0.00000 -0.01899 -0.01899 2.12367 R5 2.71601 -0.09408 0.00000 -0.08225 -0.08225 2.63376 R6 2.06890 0.00112 0.00000 0.00110 0.00110 2.07001 R7 2.04991 0.00204 0.00000 0.00196 0.00196 2.05187 R8 2.06890 0.00112 0.00000 0.00110 0.00110 2.07001 R9 2.04991 0.00204 0.00000 0.00196 0.00196 2.05187 A1 1.89398 -0.00388 0.00000 0.01889 0.01469 1.90867 A2 1.90724 0.00144 0.00000 0.03079 0.02694 1.93418 A3 2.02588 0.05246 0.00000 0.07907 0.07605 2.10193 A4 1.89398 -0.00388 0.00000 0.01889 0.01469 1.90867 A5 2.02588 0.05246 0.00000 0.07907 0.07605 2.10193 A6 1.90724 0.00144 0.00000 0.03079 0.02694 1.93418 A7 2.05686 0.00032 0.00000 0.00054 0.00044 2.05729 A8 2.20799 0.00034 0.00000 0.00057 0.00047 2.20846 A9 2.01833 -0.00066 0.00000 -0.00111 -0.00121 2.01713 A10 2.05686 0.00032 0.00000 0.00054 0.00044 2.05729 A11 2.20799 0.00034 0.00000 0.00057 0.00047 2.20846 A12 2.01833 -0.00066 0.00000 -0.00111 -0.00121 2.01713 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.15495 -0.03682 0.00000 -0.11350 -0.11468 -2.26963 D3 2.15495 0.03682 0.00000 0.11350 0.11468 2.26963 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.99355 0.02255 0.00000 0.07392 0.07489 -0.91866 D6 2.14804 0.02988 0.00000 0.10148 0.10246 2.25049 D7 3.14159 -0.01206 0.00000 -0.03449 -0.03547 3.10613 D8 0.00000 -0.00473 0.00000 -0.00693 -0.00790 -0.00790 D9 3.14159 0.01206 0.00000 0.03449 0.03547 -3.10613 D10 0.00000 0.00473 0.00000 0.00693 0.00790 0.00790 D11 0.99355 -0.02255 0.00000 -0.07392 -0.07489 0.91866 D12 -2.14804 -0.02988 0.00000 -0.10148 -0.10246 -2.25049 Item Value Threshold Converged? Maximum Force 0.094075 0.000450 NO RMS Force 0.030387 0.000300 NO Maximum Displacement 0.266753 0.001800 NO RMS Displacement 0.101628 0.001200 NO Predicted change in Energy=-3.887309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039409 0.748210 -0.556282 2 1 0 -0.865790 1.120726 -1.220552 3 6 0 -0.039409 -0.748210 -0.556282 4 1 0 -0.865790 -1.120726 -1.220552 5 6 0 -0.013261 -1.454152 0.645151 6 1 0 0.020010 -2.547936 0.595844 7 1 0 0.001588 -1.029351 1.644295 8 6 0 -0.013261 1.454152 0.645151 9 1 0 0.020010 2.547936 0.595844 10 1 0 0.001588 1.029351 1.644295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123800 0.000000 3 C 1.496421 2.148740 0.000000 4 H 2.148740 2.241452 1.123800 0.000000 5 C 2.508889 3.292058 1.393728 2.078178 0.000000 6 H 3.492206 4.188438 2.137741 2.474037 1.095400 7 H 2.829125 3.685448 2.218842 2.994669 1.085802 8 C 1.393728 2.078178 2.508889 3.292058 2.908303 9 H 2.137741 2.474037 3.492206 4.188438 4.002530 10 H 2.218842 2.994669 2.829125 3.685448 2.676994 6 7 8 9 10 6 H 0.000000 7 H 1.845451 0.000000 8 C 4.002530 2.676994 0.000000 9 H 5.095872 3.727811 1.095400 0.000000 10 H 3.727811 2.058703 1.085802 1.845451 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052286 -0.658820 0.748210 2 1 0 0.759444 -1.340914 1.120726 3 6 0 -0.052286 -0.658820 -0.748210 4 1 0 0.759444 -1.340914 -1.120726 5 6 0 -0.052286 0.542897 -1.454152 6 1 0 -0.086621 0.494326 -2.547936 7 1 0 -0.045390 1.542128 -1.029351 8 6 0 -0.052286 0.542897 1.454152 9 1 0 -0.086621 0.494326 2.547936 10 1 0 -0.045390 1.542128 1.029351 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2775944 6.0862188 4.6583187 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 69.7141145901 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 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= 12 J= 8 Cut=1.00D-07 Err=4.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.126517675884 A.U. after 12 cycles Convg = 0.7417D-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 -0.049498841 -0.019541040 0.075331102 2 1 0.032370264 0.009806711 -0.017876778 3 6 -0.049498841 0.019541040 0.075331102 4 1 0.032370264 -0.009806711 -0.017876778 5 6 0.010406514 0.017306121 -0.061951904 6 1 -0.007231692 -0.002500035 0.002019007 7 1 0.013953754 0.004900277 0.002478573 8 6 0.010406514 -0.017306121 -0.061951904 9 1 -0.007231692 0.002500035 0.002019007 10 1 0.013953754 -0.004900277 0.002478573 ------------------------------------------------------------------- Cartesian Forces: Max 0.075331102 RMS 0.031095198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059187415 RMS 0.019644594 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= -3.61D-02 DEPred=-3.89D-02 R= 9.28D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9862D-01 Trust test= 9.28D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18063374 RMS(Int)= 0.01846917 Iteration 2 RMS(Cart)= 0.02669724 RMS(Int)= 0.00909437 Iteration 3 RMS(Cart)= 0.00018271 RMS(Int)= 0.00909338 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00909338 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00909338 ClnCor: largest displacement from symmetrization is 3.46D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12367 -0.00999 -0.03797 0.00000 -0.03797 2.08570 R2 2.82783 -0.02944 -0.05852 0.00000 -0.05852 2.76930 R3 2.63376 -0.05919 -0.16450 0.00000 -0.16450 2.46927 R4 2.12367 -0.00999 -0.03797 0.00000 -0.03797 2.08570 R5 2.63376 -0.05919 -0.16450 0.00000 -0.16450 2.46927 R6 2.07001 0.00219 0.00220 0.00000 0.00220 2.07221 R7 2.05187 0.00439 0.00392 0.00000 0.00392 2.05579 R8 2.07001 0.00219 0.00220 0.00000 0.00220 2.07221 R9 2.05187 0.00439 0.00392 0.00000 0.00392 2.05579 A1 1.90867 0.00235 0.02937 0.00000 0.00696 1.91562 A2 1.93418 0.00978 0.05388 0.00000 0.03289 1.96707 A3 2.10193 0.01323 0.15210 0.00000 0.13344 2.23537 A4 1.90867 0.00235 0.02937 0.00000 0.00696 1.91562 A5 2.10193 0.01323 0.15210 0.00000 0.13344 2.23537 A6 1.93418 0.00978 0.05388 0.00000 0.03289 1.96707 A7 2.05729 0.00515 0.00087 0.00000 0.00028 2.05757 A8 2.20846 -0.00607 0.00094 0.00000 0.00035 2.20881 A9 2.01713 0.00082 -0.00241 0.00000 -0.00301 2.01412 A10 2.05729 0.00515 0.00087 0.00000 0.00028 2.05757 A11 2.20846 -0.00607 0.00094 0.00000 0.00035 2.20881 A12 2.01713 0.00082 -0.00241 0.00000 -0.00301 2.01412 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.26963 -0.02978 -0.22935 0.00000 -0.23248 -2.50211 D3 2.26963 0.02978 0.22935 0.00000 0.23248 2.50211 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.91866 0.02016 0.14979 0.00000 0.15375 -0.76491 D6 2.25049 0.02497 0.20491 0.00000 0.20884 2.45933 D7 3.10613 -0.00679 -0.07093 0.00000 -0.07486 3.03127 D8 -0.00790 -0.00197 -0.01581 0.00000 -0.01977 -0.02768 D9 -3.10613 0.00679 0.07093 0.00000 0.07486 -3.03127 D10 0.00790 0.00197 0.01581 0.00000 0.01977 0.02768 D11 0.91866 -0.02016 -0.14979 0.00000 -0.15375 0.76491 D12 -2.25049 -0.02497 -0.20491 0.00000 -0.20884 -2.45933 Item Value Threshold Converged? Maximum Force 0.059187 0.000450 NO RMS Force 0.019645 0.000300 NO Maximum Displacement 0.418022 0.001800 NO RMS Displacement 0.166578 0.001200 NO Predicted change in Energy=-2.952075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117066 0.732726 -0.406592 2 1 0 -0.795481 1.105815 -1.193183 3 6 0 -0.117066 -0.732726 -0.406592 4 1 0 -0.795481 -1.105815 -1.193183 5 6 0 -0.042854 -1.538586 0.619318 6 1 0 0.049847 -2.613228 0.421806 7 1 0 0.008693 -1.250559 1.667106 8 6 0 -0.042854 1.538586 0.619318 9 1 0 0.049847 2.613228 0.421806 10 1 0 0.008693 1.250559 1.667106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103707 0.000000 3 C 1.465452 2.111683 0.000000 4 H 2.111683 2.211631 1.103707 0.000000 5 C 2.493363 3.293094 1.306679 2.009701 0.000000 6 H 3.451016 4.141745 2.061647 2.365388 1.096567 7 H 2.872187 3.792156 2.141072 2.974710 1.087877 8 C 1.306679 2.009701 2.493363 3.293094 3.077173 9 H 2.061647 2.365388 3.451016 4.141745 4.157543 10 H 2.141072 2.974710 2.872187 3.792156 2.979907 6 7 8 9 10 6 H 0.000000 7 H 1.846438 0.000000 8 C 4.157543 2.979907 0.000000 9 H 5.226456 4.059718 1.096567 0.000000 10 H 4.059718 2.501118 1.087877 1.846438 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035825 -0.550247 0.732726 2 1 0 0.584071 -1.383735 1.105815 3 6 0 -0.035825 -0.550247 -0.732726 4 1 0 0.584071 -1.383735 -1.105815 5 6 0 -0.035825 0.478344 -1.538586 6 1 0 -0.142534 0.288034 -2.613228 7 1 0 -0.011641 1.527120 -1.250559 8 6 0 -0.035825 0.478344 1.538586 9 1 0 -0.142534 0.288034 2.613228 10 1 0 -0.011641 1.527120 1.250559 --------------------------------------------------------------------- Rotational constants (GHZ): 22.7149135 5.6328801 4.5656530 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.1690952520 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 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= 12 J= 8 Cut=1.00D-07 Err=8.70D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.947519618713E-01 A.U. after 12 cycles Convg = 0.5442D-08 -V/T = 1.0028 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 -0.041622027 -0.047916342 -0.014846149 2 1 0.019666119 0.008191581 -0.024762140 3 6 -0.041622027 0.047916342 -0.014846149 4 1 0.019666119 -0.008191581 -0.024762140 5 6 0.020024094 -0.029822779 0.029141165 6 1 -0.009153393 -0.006959656 0.004871448 7 1 0.011085208 0.003816041 0.005595675 8 6 0.020024094 0.029822779 0.029141165 9 1 -0.009153393 0.006959656 0.004871448 10 1 0.011085208 -0.003816041 0.005595675 ------------------------------------------------------------------- Cartesian Forces: Max 0.047916342 RMS 0.022774367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052675710 RMS 0.016672491 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 Use linear search instead of GDIIS. Eigenvalues --- 0.00608 0.01542 0.01596 0.01616 0.01628 Eigenvalues --- 0.01862 0.02140 0.14702 0.14817 0.15930 Eigenvalues --- 0.16000 0.16000 0.16006 0.21029 0.22613 Eigenvalues --- 0.30200 0.30343 0.31161 0.34231 0.34262 Eigenvalues --- 0.35380 0.35425 0.39965 0.640331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.07980171D-02 EMin= 6.08462613D-03 Quartic linear search produced a step of 0.06808. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.07374267 RMS(Int)= 0.00835308 Iteration 2 RMS(Cart)= 0.00876265 RMS(Int)= 0.00303146 Iteration 3 RMS(Cart)= 0.00009162 RMS(Int)= 0.00303046 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00303046 ClnCor: largest displacement from symmetrization is 7.63D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08570 0.00833 -0.00259 0.01384 0.01125 2.09695 R2 2.76930 -0.00676 -0.00398 -0.01463 -0.01862 2.75068 R3 2.46927 0.05268 -0.01120 0.06672 0.05552 2.52478 R4 2.08570 0.00833 -0.00259 0.01384 0.01125 2.09695 R5 2.46927 0.05268 -0.01120 0.06672 0.05552 2.52478 R6 2.07221 0.00517 0.00015 0.00762 0.00777 2.07998 R7 2.05579 0.00693 0.00027 0.01038 0.01064 2.06643 R8 2.07221 0.00517 0.00015 0.00762 0.00777 2.07998 R9 2.05579 0.00693 0.00027 0.01038 0.01064 2.06643 A1 1.91562 0.00466 0.00047 0.04114 0.03424 1.94986 A2 1.96707 0.01506 0.00224 0.07539 0.07100 2.03807 A3 2.23537 -0.01099 0.00908 -0.01536 -0.01291 2.22246 A4 1.91562 0.00466 0.00047 0.04114 0.03424 1.94986 A5 2.23537 -0.01099 0.00908 -0.01536 -0.01291 2.22246 A6 1.96707 0.01506 0.00224 0.07539 0.07100 2.03807 A7 2.05757 0.00934 0.00002 0.02767 0.02765 2.08522 A8 2.20881 -0.00652 0.00002 -0.02186 -0.02187 2.18694 A9 2.01412 -0.00281 -0.00020 -0.00618 -0.00642 2.00770 A10 2.05757 0.00934 0.00002 0.02767 0.02765 2.08522 A11 2.20881 -0.00652 0.00002 -0.02186 -0.02187 2.18694 A12 2.01412 -0.00281 -0.00020 -0.00618 -0.00642 2.00770 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.50211 -0.02161 -0.01583 -0.20577 -0.22098 -2.72309 D3 2.50211 0.02161 0.01583 0.20577 0.22098 2.72309 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.76491 0.01839 0.01047 0.18531 0.19725 -0.56766 D6 2.45933 0.01823 0.01422 0.19110 0.20679 2.66612 D7 3.03127 -0.00036 -0.00510 -0.01416 -0.02072 3.01055 D8 -0.02768 -0.00051 -0.00135 -0.00837 -0.01118 -0.03886 D9 -3.03127 0.00036 0.00510 0.01416 0.02072 -3.01055 D10 0.02768 0.00051 0.00135 0.00837 0.01118 0.03886 D11 0.76491 -0.01839 -0.01047 -0.18531 -0.19725 0.56766 D12 -2.45933 -0.01823 -0.01422 -0.19110 -0.20679 -2.66612 Item Value Threshold Converged? Maximum Force 0.052676 0.000450 NO RMS Force 0.016672 0.000300 NO Maximum Displacement 0.167338 0.001800 NO RMS Displacement 0.076240 0.001200 NO Predicted change in Energy=-2.985210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204630 0.727799 -0.409741 2 1 0 -0.754497 1.138430 -1.281735 3 6 0 -0.204630 -0.727799 -0.409741 4 1 0 -0.754497 -1.138430 -1.281735 5 6 0 -0.052083 -1.538132 0.641517 6 1 0 0.050922 -2.621929 0.479444 7 1 0 0.063426 -1.212389 1.678970 8 6 0 -0.052083 1.538132 0.641517 9 1 0 0.050922 2.621929 0.479444 10 1 0 0.063426 1.212389 1.678970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109660 0.000000 3 C 1.455599 2.132027 0.000000 4 H 2.132027 2.276860 1.109660 0.000000 5 C 2.502570 3.369906 1.336058 2.086155 0.000000 6 H 3.475146 4.229746 2.108004 2.439512 1.100679 7 H 2.863372 3.867961 2.160878 3.072498 1.093509 8 C 1.336058 2.086155 2.502570 3.369906 3.076264 9 H 2.108004 2.439512 3.475146 4.229746 4.164491 10 H 2.160878 3.072498 2.863372 3.867961 2.941941 6 7 8 9 10 6 H 0.000000 7 H 1.850898 0.000000 8 C 4.164491 2.941941 0.000000 9 H 5.243858 4.017588 1.100679 0.000000 10 H 4.017588 2.424778 1.093509 1.850898 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021894 0.563594 0.727799 2 1 0 -0.397052 1.505513 1.138430 3 6 0 0.021894 0.563594 -0.727799 4 1 0 -0.397052 1.505513 -1.138430 5 6 0 0.021894 -0.498674 -1.538132 6 1 0 0.147106 -0.353073 -2.621929 7 1 0 -0.012777 -1.541962 -1.212389 8 6 0 0.021894 -0.498674 1.538132 9 1 0 0.147106 -0.353073 2.621929 10 1 0 -0.012777 -1.541962 1.212389 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4392989 5.6633422 4.5048657 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 69.8168608472 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 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= 12 J= 10 Cut=1.00D-07 Err=1.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.687203951710E-01 A.U. after 14 cycles Convg = 0.6073D-08 -V/T = 1.0020 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 -0.030111069 -0.010511680 0.010487937 2 1 0.018031772 0.003832923 -0.009358650 3 6 -0.030111069 0.010511680 0.010487937 4 1 0.018031772 -0.003832923 -0.009358650 5 6 0.013046660 -0.002825457 -0.004456081 6 1 -0.007792866 -0.000832230 0.003120909 7 1 0.006825502 0.003083254 0.000205885 8 6 0.013046660 0.002825457 -0.004456081 9 1 -0.007792866 0.000832230 0.003120909 10 1 0.006825502 -0.003083254 0.000205885 ------------------------------------------------------------------- Cartesian Forces: Max 0.030111069 RMS 0.011195065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013435946 RMS 0.006528073 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= -2.60D-02 DEPred=-2.99D-02 R= 8.72D-01 SS= 1.41D+00 RLast= 5.33D-01 DXNew= 8.4853D-01 1.6003D+00 Trust test= 8.72D-01 RLast= 5.33D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00608 0.01454 0.01531 0.01596 0.01601 Eigenvalues --- 0.01621 0.03185 0.15136 0.15396 0.15508 Eigenvalues --- 0.15947 0.16000 0.16000 0.19367 0.22247 Eigenvalues --- 0.30200 0.30384 0.30711 0.34260 0.34262 Eigenvalues --- 0.35304 0.35425 0.39965 0.784371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.99821789D-02 EMin= 6.08462614D-03 Quartic linear search produced a step of 1.25834. Iteration 1 RMS(Cart)= 0.12206193 RMS(Int)= 0.09721777 Iteration 2 RMS(Cart)= 0.05168174 RMS(Int)= 0.01673588 Iteration 3 RMS(Cart)= 0.01039418 RMS(Int)= 0.01169663 Iteration 4 RMS(Cart)= 0.00018089 RMS(Int)= 0.01169597 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.01169597 ClnCor: largest displacement from symmetrization is 6.42D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09695 -0.00016 0.01416 -0.02019 -0.00604 2.09092 R2 2.75068 -0.00610 -0.02343 -0.00535 -0.02878 2.72191 R3 2.52478 0.00084 0.06986 -0.08751 -0.01765 2.50714 R4 2.09695 -0.00016 0.01416 -0.02019 -0.00604 2.09092 R5 2.52478 0.00084 0.06986 -0.08751 -0.01765 2.50714 R6 2.07998 -0.00037 0.00978 -0.01432 -0.00455 2.07544 R7 2.06643 0.00183 0.01339 -0.00727 0.00612 2.07255 R8 2.07998 -0.00037 0.00978 -0.01432 -0.00455 2.07544 R9 2.06643 0.00183 0.01339 -0.00727 0.00612 2.07255 A1 1.94986 0.00509 0.04308 0.03723 0.05309 2.00295 A2 2.03807 0.00707 0.08934 0.00684 0.06915 2.10722 A3 2.22246 -0.00841 -0.01625 -0.00675 -0.05012 2.17234 A4 1.94986 0.00509 0.04308 0.03723 0.05309 2.00295 A5 2.22246 -0.00841 -0.01625 -0.00675 -0.05012 2.17234 A6 2.03807 0.00707 0.08934 0.00684 0.06915 2.10722 A7 2.08522 0.00530 0.03479 0.01371 0.04690 2.13212 A8 2.18694 -0.00512 -0.02753 -0.01489 -0.04403 2.14291 A9 2.00770 -0.00008 -0.00808 0.01002 0.00033 2.00803 A10 2.08522 0.00530 0.03479 0.01371 0.04690 2.13212 A11 2.18694 -0.00512 -0.02753 -0.01489 -0.04403 2.14291 A12 2.00770 -0.00008 -0.00808 0.01002 0.00033 2.00803 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.72309 -0.01245 -0.27806 -0.10539 -0.37919 -3.10228 D3 2.72309 0.01245 0.27806 0.10539 0.37919 3.10228 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.56766 0.01344 0.24820 0.25319 0.50384 -0.06382 D6 2.66612 0.01194 0.26021 0.13059 0.39326 3.05938 D7 3.01055 0.00109 -0.02607 0.13731 0.10876 3.11931 D8 -0.03886 -0.00040 -0.01407 0.01470 -0.00182 -0.04067 D9 -3.01055 -0.00109 0.02607 -0.13731 -0.10876 -3.11931 D10 0.03886 0.00040 0.01407 -0.01470 0.00182 0.04067 D11 0.56766 -0.01344 -0.24820 -0.25319 -0.50384 0.06382 D12 -2.66612 -0.01194 -0.26021 -0.13059 -0.39326 -3.05938 Item Value Threshold Converged? Maximum Force 0.013436 0.000450 NO RMS Force 0.006528 0.000300 NO Maximum Displacement 0.311745 0.001800 NO RMS Displacement 0.156623 0.001200 NO Predicted change in Energy=-2.030647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340534 0.720186 -0.406968 2 1 0 -0.644752 1.183607 -1.364548 3 6 0 -0.340534 -0.720186 -0.406968 4 1 0 -0.644752 -1.183607 -1.364548 5 6 0 -0.050572 -1.470997 0.647731 6 1 0 -0.042269 -2.568191 0.599781 7 1 0 0.181265 -1.047420 1.632459 8 6 0 -0.050572 1.470997 0.647731 9 1 0 -0.042269 2.568191 0.599781 10 1 0 0.181265 1.047420 1.632459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106466 0.000000 3 C 1.440371 2.152657 0.000000 4 H 2.152657 2.367213 1.106466 0.000000 5 C 2.449030 3.383672 1.326720 2.117761 0.000000 6 H 3.451945 4.277565 2.125472 2.477630 1.098273 7 H 2.748813 3.826466 2.130404 3.111737 1.096748 8 C 1.326720 2.117761 2.449030 3.383672 2.941993 9 H 2.125472 2.477630 3.451945 4.277565 4.039481 10 H 2.130404 3.111737 2.748813 3.826466 2.714012 6 7 8 9 10 6 H 0.000000 7 H 1.851793 0.000000 8 C 4.039481 2.714012 0.000000 9 H 5.136382 3.766834 1.098273 0.000000 10 H 3.766834 2.094841 1.096748 1.851793 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003751 0.580907 0.720186 2 1 0 -0.035741 1.584874 1.183607 3 6 0 0.003751 0.580907 -0.720186 4 1 0 -0.035741 1.584874 -1.183607 5 6 0 0.003751 -0.512924 -1.470997 6 1 0 0.024469 -0.468891 -2.568191 7 1 0 -0.033745 -1.523881 -1.047420 8 6 0 0.003751 -0.512924 1.470997 9 1 0 0.024469 -0.468891 2.568191 10 1 0 -0.033745 -1.523881 1.047420 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5485013 6.1098035 4.7100775 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.3011896082 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 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= 12 J= 5 Cut=1.00D-07 Err=1.20D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.497665487479E-01 A.U. after 12 cycles Convg = 0.5608D-08 -V/T = 1.0015 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 -0.006118230 0.002936253 -0.010234803 2 1 0.002782275 0.000506658 0.000166662 3 6 -0.006118230 -0.002936253 -0.010234803 4 1 0.002782275 -0.000506658 0.000166662 5 6 0.001516372 -0.010998587 0.008626812 6 1 -0.000448625 0.000067765 0.000418601 7 1 0.002268208 -0.000902442 0.001022729 8 6 0.001516372 0.010998587 0.008626812 9 1 -0.000448625 -0.000067765 0.000418601 10 1 0.002268208 0.000902442 0.001022729 ------------------------------------------------------------------- Cartesian Forces: Max 0.010998587 RMS 0.004925495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015429561 RMS 0.005236251 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= -1.90D-02 DEPred=-2.03D-02 R= 9.33D-01 SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.4270D+00 3.2289D+00 Trust test= 9.33D-01 RLast= 1.08D+00 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00608 0.01132 0.01493 0.01596 0.01597 Eigenvalues --- 0.01786 0.02530 0.15378 0.15879 0.15993 Eigenvalues --- 0.16000 0.16000 0.16021 0.19997 0.22002 Eigenvalues --- 0.30200 0.30411 0.31632 0.34262 0.34265 Eigenvalues --- 0.35283 0.35425 0.39965 0.799711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.79540730D-03 EMin= 6.08462614D-03 Quartic linear search produced a step of 0.03212. Iteration 1 RMS(Cart)= 0.06459891 RMS(Int)= 0.00131924 Iteration 2 RMS(Cart)= 0.00135997 RMS(Int)= 0.00046668 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00046668 ClnCor: largest displacement from symmetrization is 2.26D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09092 -0.00070 -0.00019 -0.00755 -0.00775 2.08317 R2 2.72191 0.01528 -0.00092 0.04720 0.04628 2.76819 R3 2.50714 0.01543 -0.00057 0.01571 0.01514 2.52228 R4 2.09092 -0.00070 -0.00019 -0.00755 -0.00775 2.08317 R5 2.50714 0.01543 -0.00057 0.01571 0.01514 2.52228 R6 2.07544 -0.00009 -0.00015 -0.00272 -0.00287 2.07256 R7 2.07255 0.00105 0.00020 0.00132 0.00151 2.07407 R8 2.07544 -0.00009 -0.00015 -0.00272 -0.00287 2.07256 R9 2.07255 0.00105 0.00020 0.00132 0.00151 2.07407 A1 2.00295 -0.00278 0.00171 -0.00818 -0.00745 1.99550 A2 2.10722 -0.00446 0.00222 -0.02493 -0.02369 2.08353 A3 2.17234 0.00729 -0.00161 0.03437 0.03178 2.20412 A4 2.00295 -0.00278 0.00171 -0.00818 -0.00745 1.99550 A5 2.17234 0.00729 -0.00161 0.03437 0.03178 2.20412 A6 2.10722 -0.00446 0.00222 -0.02493 -0.02369 2.08353 A7 2.13212 -0.00062 0.00151 -0.00542 -0.00438 2.12773 A8 2.14291 0.00186 -0.00141 0.01113 0.00924 2.15215 A9 2.00803 -0.00122 0.00001 -0.00484 -0.00530 2.00273 A10 2.13212 -0.00062 0.00151 -0.00542 -0.00438 2.12773 A11 2.14291 0.00186 -0.00141 0.01113 0.00924 2.15215 A12 2.00803 -0.00122 0.00001 -0.00484 -0.00530 2.00273 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.10228 -0.00131 -0.01218 -0.03584 -0.04820 3.13271 D3 3.10228 0.00131 0.01218 0.03584 0.04820 -3.13271 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.06382 0.00118 0.01618 0.03528 0.05138 -0.01244 D6 3.05938 0.00240 0.01263 0.09557 0.10810 -3.11570 D7 3.11931 -0.00025 0.00349 -0.00304 0.00055 3.11986 D8 -0.04067 0.00096 -0.00006 0.05725 0.05727 0.01660 D9 -3.11931 0.00025 -0.00349 0.00304 -0.00055 -3.11986 D10 0.04067 -0.00096 0.00006 -0.05725 -0.05727 -0.01660 D11 0.06382 -0.00118 -0.01618 -0.03528 -0.05138 0.01244 D12 -3.05938 -0.00240 -0.01263 -0.09557 -0.10810 3.11570 Item Value Threshold Converged? Maximum Force 0.015430 0.000450 NO RMS Force 0.005236 0.000300 NO Maximum Displacement 0.174598 0.001800 NO RMS Displacement 0.064394 0.001200 NO Predicted change in Energy=-1.484776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356059 0.732430 -0.386901 2 1 0 -0.613950 1.186661 -1.357663 3 6 0 -0.356059 -0.732430 -0.386901 4 1 0 -0.613950 -1.186661 -1.357663 5 6 0 -0.070595 -1.522361 0.650419 6 1 0 -0.073262 -2.615740 0.564479 7 1 0 0.217004 -1.139814 1.638121 8 6 0 -0.070595 1.522361 0.650419 9 1 0 -0.073262 2.615740 0.564479 10 1 0 0.217004 1.139814 1.638121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102367 0.000000 3 C 1.464861 2.166056 0.000000 4 H 2.166056 2.373322 1.102367 0.000000 5 C 2.498321 3.415616 1.334733 2.107207 0.000000 6 H 3.492183 4.294791 2.128839 2.455451 1.096754 7 H 2.816809 3.883001 2.143613 3.109245 1.097549 8 C 1.334733 2.107207 2.498321 3.415616 3.044723 9 H 2.128839 2.455451 3.492183 4.294791 4.138995 10 H 2.143613 3.109245 2.816809 3.883001 2.854023 6 7 8 9 10 6 H 0.000000 7 H 1.848059 0.000000 8 C 4.138995 2.854023 0.000000 9 H 5.231480 3.916778 1.096754 0.000000 10 H 3.916778 2.279627 1.097549 1.848059 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002959 0.569847 0.732430 2 1 0 0.005966 1.574241 1.186661 3 6 0 -0.002959 0.569847 -0.732430 4 1 0 0.005966 1.574241 -1.186661 5 6 0 -0.002959 -0.506035 -1.522361 6 1 0 0.017273 -0.422468 -2.615740 7 1 0 0.012266 -1.534645 -1.139814 8 6 0 -0.002959 -0.506035 1.522361 9 1 0 0.017273 -0.422468 2.615740 10 1 0 0.012266 -1.534645 1.139814 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0295382 5.7595349 4.5213607 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 69.8493087225 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 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= 12 J= 5 Cut=1.00D-07 Err=1.91D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.491961790765E-01 A.U. after 11 cycles Convg = 0.1699D-08 -V/T = 1.0014 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 0.000456740 -0.012838705 0.001917074 2 1 -0.000997072 -0.000256459 -0.001786215 3 6 0.000456740 0.012838705 0.001917074 4 1 -0.000997072 0.000256459 -0.001786215 5 6 0.002722546 0.003177049 -0.000395232 6 1 -0.001050659 -0.000739207 -0.000006002 7 1 -0.001131555 0.000541432 0.000270375 8 6 0.002722546 -0.003177049 -0.000395232 9 1 -0.001050659 0.000739207 -0.000006002 10 1 -0.001131555 -0.000541432 0.000270375 ------------------------------------------------------------------- Cartesian Forces: Max 0.012838705 RMS 0.003595606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016074438 RMS 0.003148204 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.70D-04 DEPred=-1.48D-03 R= 3.84D-01 Trust test= 3.84D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00608 0.01124 0.01511 0.01596 0.01600 Eigenvalues --- 0.01815 0.02709 0.15440 0.15848 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.20602 0.22000 Eigenvalues --- 0.30200 0.30374 0.34235 0.34262 0.35249 Eigenvalues --- 0.35425 0.39965 0.45188 0.789701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.32897938D-04 EMin= 6.08462614D-03 Quartic linear search produced a step of -0.37652. Iteration 1 RMS(Cart)= 0.01970398 RMS(Int)= 0.00033034 Iteration 2 RMS(Cart)= 0.00033434 RMS(Int)= 0.00015899 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015899 ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08317 0.00170 0.00292 0.00050 0.00342 2.08659 R2 2.76819 -0.01607 -0.01742 -0.01094 -0.02836 2.73982 R3 2.52228 -0.00175 -0.00570 0.00720 0.00150 2.52377 R4 2.08317 0.00170 0.00292 0.00050 0.00342 2.08659 R5 2.52228 -0.00175 -0.00570 0.00720 0.00150 2.52377 R6 2.07256 0.00074 0.00108 0.00063 0.00171 2.07428 R7 2.07407 0.00014 -0.00057 0.00138 0.00081 2.07488 R8 2.07256 0.00074 0.00108 0.00063 0.00171 2.07428 R9 2.07407 0.00014 -0.00057 0.00138 0.00081 2.07488 A1 1.99550 0.00077 0.00281 -0.00394 -0.00104 1.99446 A2 2.08353 0.00296 0.00892 -0.00130 0.00771 2.09125 A3 2.20412 -0.00373 -0.01197 0.00521 -0.00665 2.19747 A4 1.99550 0.00077 0.00281 -0.00394 -0.00104 1.99446 A5 2.20412 -0.00373 -0.01197 0.00521 -0.00665 2.19747 A6 2.08353 0.00296 0.00892 -0.00130 0.00771 2.09125 A7 2.12773 0.00007 0.00165 -0.00137 -0.00008 2.12765 A8 2.15215 -0.00054 -0.00348 0.00292 -0.00091 2.15124 A9 2.00273 0.00052 0.00200 -0.00031 0.00133 2.00406 A10 2.12773 0.00007 0.00165 -0.00137 -0.00008 2.12765 A11 2.15215 -0.00054 -0.00348 0.00292 -0.00091 2.15124 A12 2.00273 0.00052 0.00200 -0.00031 0.00133 2.00406 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13271 0.00040 0.01815 -0.00465 0.01356 -3.13692 D3 -3.13271 -0.00040 -0.01815 0.00465 -0.01356 3.13692 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01244 0.00069 -0.01935 0.03875 0.01943 0.00699 D6 -3.11570 -0.00121 -0.04070 -0.00267 -0.04334 3.12414 D7 3.11986 0.00110 -0.00021 0.03387 0.03363 -3.12969 D8 0.01660 -0.00080 -0.02156 -0.00755 -0.02914 -0.01254 D9 -3.11986 -0.00110 0.00021 -0.03387 -0.03363 3.12969 D10 -0.01660 0.00080 0.02156 0.00755 0.02914 0.01254 D11 0.01244 -0.00069 0.01935 -0.03875 -0.01943 -0.00699 D12 3.11570 0.00121 0.04070 0.00267 0.04334 -3.12414 Item Value Threshold Converged? Maximum Force 0.016074 0.000450 NO RMS Force 0.003148 0.000300 NO Maximum Displacement 0.041921 0.001800 NO RMS Displacement 0.019840 0.001200 NO Predicted change in Energy=-3.975989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346423 0.724925 -0.393724 2 1 0 -0.622938 1.178858 -1.361552 3 6 0 -0.346423 -0.724925 -0.393724 4 1 0 -0.622938 -1.178858 -1.361552 5 6 0 -0.054112 -1.508145 0.647787 6 1 0 -0.085468 -2.603078 0.577100 7 1 0 0.212079 -1.117630 1.638845 8 6 0 -0.054112 1.508145 0.647787 9 1 0 -0.085468 2.603078 0.577100 10 1 0 0.212079 1.117630 1.638845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104177 0.000000 3 C 1.449851 2.153496 0.000000 4 H 2.153496 2.357717 1.104177 0.000000 5 C 2.481289 3.403086 1.335524 2.114104 0.000000 6 H 3.476521 4.283723 2.130270 2.464883 1.097660 7 H 2.799692 3.869561 2.144174 3.115026 1.097978 8 C 1.335524 2.114104 2.481289 3.403086 3.016290 9 H 2.130270 2.464883 3.476521 4.283723 4.111950 10 H 2.144174 3.115026 2.799692 3.869561 2.819175 6 7 8 9 10 6 H 0.000000 7 H 1.849971 0.000000 8 C 4.111950 2.819175 0.000000 9 H 5.206155 3.880658 1.097660 0.000000 10 H 3.880658 2.235261 1.097978 1.849971 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001820 0.573138 0.724925 2 1 0 -0.002883 1.579682 1.178858 3 6 0 0.001820 0.573138 -0.724925 4 1 0 -0.002883 1.579682 -1.178858 5 6 0 0.001820 -0.508615 -1.508145 6 1 0 -0.009268 -0.432085 -2.603078 7 1 0 -0.009693 -1.534735 -1.117630 8 6 0 0.001820 -0.508615 1.508145 9 1 0 -0.009268 -0.432085 2.603078 10 1 0 -0.009693 -1.534735 1.117630 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8526811 5.8643707 4.5771847 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 69.9767475012 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 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= 12 J= 6 Cut=1.00D-07 Err=1.18D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488428180320E-01 A.U. after 10 cycles Convg = 0.7551D-08 -V/T = 1.0014 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 0.000429661 -0.000308493 0.001291418 2 1 0.000130022 0.000586064 -0.000715168 3 6 0.000429661 0.000308493 0.001291418 4 1 0.000130022 -0.000586064 -0.000715168 5 6 -0.001766031 0.000852078 0.000259165 6 1 0.000559057 -0.000062209 -0.000290024 7 1 0.000647291 0.000215583 -0.000545392 8 6 -0.001766031 -0.000852078 0.000259165 9 1 0.000559057 0.000062209 -0.000290024 10 1 0.000647291 -0.000215583 -0.000545392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766031 RMS 0.000725483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001161538 RMS 0.000617360 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 Update second derivatives using D2CorX and points 5 6 7 DE= -3.53D-04 DEPred=-3.98D-04 R= 8.89D-01 SS= 1.41D+00 RLast= 9.95D-02 DXNew= 2.4000D+00 2.9841D-01 Trust test= 8.89D-01 RLast= 9.95D-02 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00608 0.01127 0.01507 0.01596 0.01598 Eigenvalues --- 0.02440 0.03115 0.15437 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16204 0.20760 0.22000 Eigenvalues --- 0.30200 0.30395 0.34262 0.34269 0.35293 Eigenvalues --- 0.35425 0.38880 0.39965 0.794061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.26105331D-04 EMin= 6.08462614D-03 Quartic linear search produced a step of -0.12895. Iteration 1 RMS(Cart)= 0.01303169 RMS(Int)= 0.00014205 Iteration 2 RMS(Cart)= 0.00013619 RMS(Int)= 0.00007223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007223 ClnCor: largest displacement from symmetrization is 7.21D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08659 0.00084 -0.00044 0.00348 0.00304 2.08963 R2 2.73982 -0.00073 0.00366 -0.01049 -0.00683 2.73299 R3 2.52377 -0.00116 -0.00019 0.00043 0.00024 2.52402 R4 2.08659 0.00084 -0.00044 0.00348 0.00304 2.08963 R5 2.52377 -0.00116 -0.00019 0.00043 0.00024 2.52402 R6 2.07428 0.00006 -0.00022 0.00056 0.00034 2.07462 R7 2.07488 -0.00026 -0.00010 -0.00019 -0.00030 2.07458 R8 2.07428 0.00006 -0.00022 0.00056 0.00034 2.07462 R9 2.07488 -0.00026 -0.00010 -0.00019 -0.00030 2.07458 A1 1.99446 0.00085 0.00013 0.00367 0.00380 1.99826 A2 2.09125 0.00029 -0.00099 0.00349 0.00250 2.09375 A3 2.19747 -0.00114 0.00086 -0.00715 -0.00629 2.19118 A4 1.99446 0.00085 0.00013 0.00367 0.00380 1.99826 A5 2.19747 -0.00114 0.00086 -0.00715 -0.00629 2.19118 A6 2.09125 0.00029 -0.00099 0.00349 0.00250 2.09375 A7 2.12765 0.00006 0.00001 0.00079 0.00063 2.12828 A8 2.15124 -0.00035 0.00012 -0.00207 -0.00212 2.14912 A9 2.00406 0.00031 -0.00017 0.00193 0.00159 2.00565 A10 2.12765 0.00006 0.00001 0.00079 0.00063 2.12828 A11 2.15124 -0.00035 0.00012 -0.00207 -0.00212 2.14912 A12 2.00406 0.00031 -0.00017 0.00193 0.00159 2.00565 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13692 -0.00023 -0.00175 -0.00215 -0.00390 -3.14082 D3 3.13692 0.00023 0.00175 0.00215 0.00390 3.14082 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00699 -0.00042 -0.00251 -0.01207 -0.01457 -0.00758 D6 3.12414 0.00079 0.00559 0.02235 0.02794 -3.13110 D7 -3.12969 -0.00066 -0.00434 -0.01433 -0.01866 3.13483 D8 -0.01254 0.00054 0.00376 0.02009 0.02385 0.01131 D9 3.12969 0.00066 0.00434 0.01433 0.01866 -3.13483 D10 0.01254 -0.00054 -0.00376 -0.02009 -0.02385 -0.01131 D11 -0.00699 0.00042 0.00251 0.01207 0.01457 0.00758 D12 -3.12414 -0.00079 -0.00559 -0.02235 -0.02794 3.13110 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.032358 0.001800 NO RMS Displacement 0.013058 0.001200 NO Predicted change in Energy=-7.242699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352250 0.723117 -0.396121 2 1 0 -0.619356 1.181539 -1.366310 3 6 0 -0.352250 -0.723117 -0.396121 4 1 0 -0.619356 -1.181539 -1.366310 5 6 0 -0.064595 -1.499589 0.651882 6 1 0 -0.076778 -2.595241 0.583689 7 1 0 0.216118 -1.100507 1.635315 8 6 0 -0.064595 1.499589 0.651882 9 1 0 -0.076778 2.595241 0.583689 10 1 0 0.216118 1.100507 1.635315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105786 0.000000 3 C 1.446234 2.154142 0.000000 4 H 2.154142 2.363079 1.105786 0.000000 5 C 2.474162 3.401369 1.335651 2.117076 0.000000 6 H 3.470938 4.284968 2.130906 2.468894 1.097839 7 H 2.788437 3.862059 2.142941 3.116783 1.097820 8 C 1.335651 2.117076 2.474162 3.401369 2.999179 9 H 2.130906 2.468894 3.470938 4.284968 4.095416 10 H 2.142941 3.116783 2.788437 3.862059 2.794001 6 7 8 9 10 6 H 0.000000 7 H 1.850928 0.000000 8 C 4.095416 2.794001 0.000000 9 H 5.190482 3.853603 1.097839 0.000000 10 H 3.853603 2.201014 1.097820 1.850928 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001061 0.576100 0.723117 2 1 0 -0.001841 1.582385 1.181539 3 6 0 -0.001061 0.576100 -0.723117 4 1 0 -0.001841 1.582385 -1.181539 5 6 0 -0.001061 -0.510664 -1.499589 6 1 0 0.005240 -0.441678 -2.595241 7 1 0 0.009334 -1.533324 -1.100507 8 6 0 -0.001061 -0.510664 1.499589 9 1 0 0.005240 -0.441678 2.595241 10 1 0 0.009334 -1.533324 1.100507 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7187599 5.9211649 4.6051057 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.0328224734 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 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= 12 J= 6 Cut=1.00D-07 Err=9.60D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488279237011E-01 A.U. after 10 cycles Convg = 0.5891D-08 -V/T = 1.0014 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 -0.000213110 0.003175239 0.000335528 2 1 0.000023373 0.000203679 0.000446975 3 6 -0.000213110 -0.003175239 0.000335528 4 1 0.000023373 -0.000203679 0.000446975 5 6 0.001194179 -0.000208311 -0.000853558 6 1 -0.000445851 0.000111116 0.000062256 7 1 -0.000558591 -0.000046171 0.000008800 8 6 0.001194179 0.000208311 -0.000853558 9 1 -0.000445851 -0.000111116 0.000062256 10 1 -0.000558591 0.000046171 0.000008800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175239 RMS 0.000938410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003522284 RMS 0.000712924 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 5 6 7 8 DE= -1.49D-05 DEPred=-7.24D-05 R= 2.06D-01 Trust test= 2.06D-01 RLast= 6.37D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00608 0.01126 0.01583 0.01596 0.01597 Eigenvalues --- 0.02444 0.04676 0.15344 0.15726 0.16000 Eigenvalues --- 0.16000 0.16000 0.16136 0.20792 0.22000 Eigenvalues --- 0.29909 0.30200 0.34244 0.34262 0.35262 Eigenvalues --- 0.35425 0.39965 0.51040 0.765751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.84109059D-05. DIIS coeffs: 0.55636 0.44364 Iteration 1 RMS(Cart)= 0.00470263 RMS(Int)= 0.00003079 Iteration 2 RMS(Cart)= 0.00001957 RMS(Int)= 0.00002521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002521 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08963 -0.00031 -0.00135 0.00086 -0.00048 2.08915 R2 2.73299 0.00352 0.00303 0.00335 0.00638 2.73937 R3 2.52402 -0.00049 -0.00011 -0.00106 -0.00117 2.52285 R4 2.08963 -0.00031 -0.00135 0.00086 -0.00048 2.08915 R5 2.52402 -0.00049 -0.00011 -0.00106 -0.00117 2.52285 R6 2.07462 -0.00011 -0.00015 -0.00001 -0.00016 2.07446 R7 2.07458 -0.00015 0.00013 -0.00047 -0.00034 2.07424 R8 2.07462 -0.00011 -0.00015 -0.00001 -0.00016 2.07446 R9 2.07458 -0.00015 0.00013 -0.00047 -0.00034 2.07424 A1 1.99826 0.00003 -0.00169 0.00214 0.00045 1.99872 A2 2.09375 -0.00074 -0.00111 -0.00109 -0.00220 2.09155 A3 2.19118 0.00071 0.00279 -0.00104 0.00175 2.19292 A4 1.99826 0.00003 -0.00169 0.00214 0.00045 1.99872 A5 2.19118 0.00071 0.00279 -0.00104 0.00175 2.19292 A6 2.09375 -0.00074 -0.00111 -0.00109 -0.00220 2.09155 A7 2.12828 -0.00008 -0.00028 -0.00011 -0.00034 2.12795 A8 2.14912 0.00004 0.00094 -0.00076 0.00024 2.14936 A9 2.00565 0.00005 -0.00071 0.00087 0.00022 2.00587 A10 2.12828 -0.00008 -0.00028 -0.00011 -0.00034 2.12795 A11 2.14912 0.00004 0.00094 -0.00076 0.00024 2.14936 A12 2.00565 0.00005 -0.00071 0.00087 0.00022 2.00587 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14082 0.00005 0.00173 -0.00316 -0.00143 3.14094 D3 3.14082 -0.00005 -0.00173 0.00316 0.00143 -3.14094 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00758 0.00037 0.00646 0.00178 0.00825 0.00067 D6 -3.13110 -0.00049 -0.01240 0.00197 -0.01043 -3.14153 D7 3.13483 0.00042 0.00828 -0.00154 0.00675 3.14157 D8 0.01131 -0.00044 -0.01058 -0.00135 -0.01193 -0.00063 D9 -3.13483 -0.00042 -0.00828 0.00154 -0.00675 -3.14157 D10 -0.01131 0.00044 0.01058 0.00135 0.01193 0.00063 D11 0.00758 -0.00037 -0.00646 -0.00178 -0.00825 -0.00067 D12 3.13110 0.00049 0.01240 -0.00197 0.01043 3.14153 Item Value Threshold Converged? Maximum Force 0.003522 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.009976 0.001800 NO RMS Displacement 0.004704 0.001200 NO Predicted change in Energy=-3.116366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351129 0.724806 -0.395019 2 1 0 -0.620325 1.183578 -1.364172 3 6 0 -0.351129 -0.724806 -0.395019 4 1 0 -0.620325 -1.183578 -1.364172 5 6 0 -0.060090 -1.502816 0.650117 6 1 0 -0.079194 -2.598255 0.581449 7 1 0 0.213875 -1.105786 1.636081 8 6 0 -0.060090 1.502816 0.650117 9 1 0 -0.079194 2.598255 0.581449 10 1 0 0.213875 1.105786 1.636081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105530 0.000000 3 C 1.449611 2.157232 0.000000 4 H 2.157232 2.367155 1.105530 0.000000 5 C 2.477764 3.404106 1.335033 2.114979 0.000000 6 H 3.474215 4.287251 2.130082 2.465680 1.097754 7 H 2.792071 3.865048 2.142368 3.115038 1.097641 8 C 1.335033 2.114979 2.477764 3.404106 3.005633 9 H 2.130082 2.465680 3.474215 4.287251 4.101690 10 H 2.142368 3.115038 2.792071 3.865048 2.802140 6 7 8 9 10 6 H 0.000000 7 H 1.850837 0.000000 8 C 4.101690 2.802140 0.000000 9 H 5.196509 3.862390 1.097754 0.000000 10 H 3.862390 2.211573 1.097641 1.850837 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000007 0.575028 0.724806 2 1 0 0.000653 1.580873 1.183578 3 6 0 -0.000007 0.575028 -0.724806 4 1 0 0.000653 1.580873 -1.183578 5 6 0 -0.000007 -0.509874 -1.502816 6 1 0 0.000011 -0.438599 -2.598255 7 1 0 -0.000582 -1.533193 -1.105786 8 6 0 -0.000007 -0.509874 1.502816 9 1 0 0.000011 -0.438599 2.598255 10 1 0 -0.000582 -1.533193 1.105786 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7741615 5.8965886 4.5929224 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.0071335648 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 11 11 NBsUse= 22 1.00D-04 NBFU= 11 11 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= 12 J= 6 Cut=1.00D-07 Err=5.03D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487973606066E-01 A.U. after 10 cycles Convg = 0.3686D-08 -V/T = 1.0014 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 -0.000000721 -0.000056570 -0.000182405 2 1 0.000029403 -0.000072098 0.000177819 3 6 -0.000000721 0.000056570 -0.000182405 4 1 0.000029403 0.000072098 0.000177819 5 6 -0.000045618 -0.000065986 0.000045738 6 1 0.000006549 0.000020001 -0.000031127 7 1 0.000010386 0.000018980 -0.000010026 8 6 -0.000045618 0.000065986 0.000045738 9 1 0.000006549 -0.000020001 -0.000031127 10 1 0.000010386 -0.000018980 -0.000010026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182405 RMS 0.000075127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000192963 RMS 0.000054753 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.06D-05 DEPred=-3.12D-05 R= 9.81D-01 SS= 1.41D+00 RLast= 2.82D-02 DXNew= 2.4000D+00 8.4559D-02 Trust test= 9.81D-01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00608 0.01126 0.01587 0.01596 0.01596 Eigenvalues --- 0.02405 0.04828 0.15196 0.15799 0.16000 Eigenvalues --- 0.16000 0.16000 0.16154 0.21337 0.22000 Eigenvalues --- 0.30200 0.30629 0.34262 0.34301 0.35277 Eigenvalues --- 0.35425 0.39965 0.51910 0.790331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.88368809D-07. DIIS coeffs: 0.91273 0.04873 0.03854 Iteration 1 RMS(Cart)= 0.00041786 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000214 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08915 -0.00019 -0.00007 -0.00051 -0.00058 2.08857 R2 2.73937 -0.00010 -0.00029 0.00009 -0.00021 2.73916 R3 2.52285 0.00001 0.00009 -0.00006 0.00003 2.52288 R4 2.08915 -0.00019 -0.00007 -0.00051 -0.00058 2.08857 R5 2.52285 0.00001 0.00009 -0.00006 0.00003 2.52288 R6 2.07446 -0.00002 0.00000 -0.00004 -0.00004 2.07442 R7 2.07424 0.00000 0.00004 -0.00004 0.00000 2.07424 R8 2.07446 -0.00002 0.00000 -0.00004 -0.00004 2.07442 R9 2.07424 0.00000 0.00004 -0.00004 0.00000 2.07424 A1 1.99872 -0.00001 -0.00019 0.00011 -0.00007 1.99864 A2 2.09155 -0.00003 0.00010 -0.00025 -0.00016 2.09139 A3 2.19292 0.00005 0.00009 0.00014 0.00023 2.19315 A4 1.99872 -0.00001 -0.00019 0.00011 -0.00007 1.99864 A5 2.19292 0.00005 0.00009 0.00014 0.00023 2.19315 A6 2.09155 -0.00003 0.00010 -0.00025 -0.00016 2.09139 A7 2.12795 -0.00003 0.00000 -0.00015 -0.00014 2.12781 A8 2.14936 -0.00001 0.00006 -0.00010 -0.00004 2.14932 A9 2.00587 0.00003 -0.00008 0.00026 0.00018 2.00606 A10 2.12795 -0.00003 0.00000 -0.00015 -0.00014 2.12781 A11 2.14936 -0.00001 0.00006 -0.00010 -0.00004 2.14932 A12 2.00587 0.00003 -0.00008 0.00026 0.00018 2.00606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14094 0.00002 0.00028 0.00045 0.00072 -3.14152 D3 -3.14094 -0.00002 -0.00028 -0.00045 -0.00072 3.14152 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00067 -0.00002 -0.00016 -0.00051 -0.00067 0.00000 D6 -3.14153 0.00000 -0.00017 0.00012 -0.00004 -3.14157 D7 3.14157 0.00000 0.00013 -0.00004 0.00009 -3.14152 D8 -0.00063 0.00002 0.00012 0.00060 0.00072 0.00009 D9 -3.14157 0.00000 -0.00013 0.00004 -0.00009 3.14152 D10 0.00063 -0.00002 -0.00012 -0.00060 -0.00072 -0.00009 D11 -0.00067 0.00002 0.00016 0.00051 0.00067 0.00000 D12 3.14153 0.00000 0.00017 -0.00012 0.00004 3.14157 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.010231D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.4496 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1055 -DE/DX = -0.0002 ! ! R5 R(3,5) 1.335 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0978 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0978 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.518 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8367 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.6453 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.518 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.6453 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.8367 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.9225 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.1493 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.9282 -DE/DX = 0.0 ! ! A10 A(1,8,9) 121.9225 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.1493 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9282 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -180.0376 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 180.0376 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0384 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.9964 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -180.0011 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -0.0358 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 180.0011 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 0.0358 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.0384 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351129 0.724806 -0.395019 2 1 0 -0.620325 1.183578 -1.364172 3 6 0 -0.351129 -0.724806 -0.395019 4 1 0 -0.620325 -1.183578 -1.364172 5 6 0 -0.060090 -1.502816 0.650117 6 1 0 -0.079194 -2.598255 0.581449 7 1 0 0.213875 -1.105786 1.636081 8 6 0 -0.060090 1.502816 0.650117 9 1 0 -0.079194 2.598255 0.581449 10 1 0 0.213875 1.105786 1.636081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105530 0.000000 3 C 1.449611 2.157232 0.000000 4 H 2.157232 2.367155 1.105530 0.000000 5 C 2.477764 3.404106 1.335033 2.114979 0.000000 6 H 3.474215 4.287251 2.130082 2.465680 1.097754 7 H 2.792071 3.865048 2.142368 3.115038 1.097641 8 C 1.335033 2.114979 2.477764 3.404106 3.005633 9 H 2.130082 2.465680 3.474215 4.287251 4.101690 10 H 2.142368 3.115038 2.792071 3.865048 2.802140 6 7 8 9 10 6 H 0.000000 7 H 1.850837 0.000000 8 C 4.101690 2.802140 0.000000 9 H 5.196509 3.862390 1.097754 0.000000 10 H 3.862390 2.211573 1.097641 1.850837 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000007 0.575028 0.724806 2 1 0 0.000653 1.580873 1.183578 3 6 0 -0.000007 0.575028 -0.724806 4 1 0 0.000653 1.580873 -1.183578 5 6 0 -0.000007 -0.509874 -1.502816 6 1 0 0.000011 -0.438599 -2.598255 7 1 0 -0.000582 -1.533193 -1.105786 8 6 0 -0.000007 -0.509874 1.502816 9 1 0 0.000011 -0.438599 2.598255 10 1 0 -0.000582 -1.533193 1.105786 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7741615 5.8965886 4.5929224 ********************************************************************** 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 -- -1.32729 -1.12526 -0.88829 -0.70104 -0.61962 Alpha occ. eigenvalues -- -0.55140 -0.51389 -0.44831 -0.44169 -0.43752 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01710 0.08501 0.14487 0.14516 0.15730 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18931 0.20812 0.21073 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136318 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880298 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136318 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880298 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208010 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887343 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 0.888031 0.000000 0.000000 0.000000 8 C 0.000000 4.208010 0.000000 0.000000 9 H 0.000000 0.000000 0.887343 0.000000 10 H 0.000000 0.000000 0.000000 0.888031 Mulliken atomic charges: 1 1 C -0.136318 2 H 0.119702 3 C -0.136318 4 H 0.119702 5 C -0.208010 6 H 0.112657 7 H 0.111969 8 C -0.208010 9 H 0.112657 10 H 0.111969 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016616 3 C -0.016616 5 C 0.016616 8 C 0.016616 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0412 Z= 0.0000 Tot= 0.0412 N-N= 7.000713356485D+01 E-N=-9.100654002010D+01 KE=-3.411384077431D+01 1|1|UNPC-CH-LAPTOP-03|FOpt|RAM1|ZDO|C4H6|RW507|16-Feb-2010|0||# opt am 1 geom=connectivity||Title Card Required||0,1|C,-0.3511292684,0.724805 6538,-0.3950190256|H,-0.6203247156,1.183577628,-1.3641723742|C,-0.3511 292684,-0.7248056538,-0.3950190256|H,-0.6203247156,-1.183577628,-1.364 1723742|C,-0.0600897975,-1.5028164196,0.6501166953|H,-0.0791937255,-2. 5982545202,0.5814488809|H,0.2138754198,-1.1057862524,1.6360806973|C,-0 .0600897975,1.5028164196,0.6501166953|H,-0.0791937255,2.5982545202,0.5 814488809|H,0.2138754198,1.1057862524,1.6360806973||Version=IA32W-G09R evA.02|State=1-A'|HF=0.0487974|RMSD=3.686e-009|RMSF=7.513e-005|Dipole= 0.0043807,0.,0.0156212|PG=CS [X(C4H6)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 14:20:33 2010.