Entering Link 1 = C:\G09W\l1.exe PID= 160. 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 19-Feb-2010 ****************************************** %chk=H:\3rd year - hunt\physical comp\cis_butadiene.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 -0.56487 -1.43356 0.21209 H -1.15776 -1.73676 -0.62544 H -0.97927 -1.52349 1.19447 C 0.60193 -0.77153 0.02007 H 1.52524 -1.31158 -0.0072 C 0.59895 0.75803 -0.15888 H 1.5202 1.28074 -0.31048 C -0.57046 1.44202 -0.12435 H -0.98565 1.7547 0.81094 H -1.16413 1.54143 -1.00898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 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) 118.7005 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.3043 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.3043 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.3043 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.3043 estimate D2E/DX2 ! ! A12 A(9,8,10) 118.7005 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -94.824 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 85.176 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 94.824 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -85.176 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9999 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.0001 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.0001 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.9999 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 85.176 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -85.176 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -94.824 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 94.824 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 -0.564872 -1.433559 0.212087 2 1 0 -1.157762 -1.736759 -0.625441 3 1 0 -0.979271 -1.523491 1.194474 4 6 0 0.601926 -0.771532 0.020071 5 1 0 1.525239 -1.311577 -0.007198 6 6 0 0.598951 0.758032 -0.158880 7 1 0 1.520198 1.280737 -0.310484 8 6 0 -0.570464 1.442022 -0.124345 9 1 0 -0.985648 1.754699 0.810939 10 1 0 -1.164134 1.541430 -1.008977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.841041 0.000000 4 C 1.355200 2.108281 2.108281 0.000000 5 H 2.105120 2.785946 2.785946 1.070000 0.000000 6 C 2.509019 3.086698 3.086698 1.540000 2.272510 7 H 3.462370 4.046721 4.046720 2.272510 2.610000 8 C 2.895200 3.271187 3.271188 2.509019 3.462370 9 H 3.271187 3.779297 3.300556 3.086698 4.046721 10 H 3.271188 3.300556 3.779301 3.086698 4.046720 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.108281 2.785946 1.070000 0.000000 10 H 2.108281 2.785946 1.070000 1.841041 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.447600 -0.541951 2 1 0 0.920520 -1.650277 -1.048374 3 1 0 -0.920522 -1.650278 -1.048372 4 6 0 0.000000 -0.770000 0.631687 5 1 0 0.000002 -1.305000 1.558334 6 6 0 0.000000 0.770000 0.631687 7 1 0 -0.000002 1.305000 1.558334 8 6 0 0.000000 1.447600 -0.541951 9 1 0 -0.920520 1.650277 -1.048374 10 1 0 0.920522 1.650278 -1.048372 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2213181 6.1369443 4.8193534 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B 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 69.8847837043 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) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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= 7 Cut=1.00D-07 Err=1.93D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.240183779537 A.U. after 12 cycles Convg = 0.5132D-08 -V/T = 1.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.29971 -1.11796 -0.86872 -0.71741 -0.56675 Alpha occ. eigenvalues -- -0.55129 -0.52114 -0.51852 -0.48213 -0.31768 Alpha occ. eigenvalues -- -0.25517 Alpha virt. eigenvalues -- -0.05233 0.01163 0.14874 0.16793 0.18387 Alpha virt. eigenvalues -- 0.18735 0.19114 0.19194 0.19728 0.20425 Alpha virt. eigenvalues -- 0.21660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.260180 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878665 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878665 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157257 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825234 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157257 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.825234 0.000000 0.000000 0.000000 8 C 0.000000 4.260180 0.000000 0.000000 9 H 0.000000 0.000000 0.878665 0.000000 10 H 0.000000 0.000000 0.000000 0.878665 Mulliken atomic charges: 1 1 C -0.260180 2 H 0.121335 3 H 0.121335 4 C -0.157257 5 H 0.174766 6 C -0.157257 7 H 0.174766 8 C -0.260180 9 H 0.121335 10 H 0.121335 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017509 4 C 0.017509 6 C 0.017509 8 C -0.017509 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4268 Tot= 0.4268 N-N= 6.988478370429D+01 E-N=-9.068617319799D+01 KE=-3.417006426029D+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 -0.004855152 -0.007552826 0.001361832 2 1 -0.012912055 -0.008145465 -0.013632699 3 1 -0.009873128 -0.004514588 0.017350454 4 6 0.005415593 0.124726591 -0.015147566 5 1 0.022011725 0.005026763 -0.002747835 6 6 0.005900921 -0.124832976 0.014050164 7 1 0.022032073 -0.005440813 -0.001523244 8 6 -0.004884815 0.007644390 -0.000417313 9 1 -0.009898365 0.008359903 0.015844704 10 1 -0.012936796 0.004729021 -0.015138496 ------------------------------------------------------------------- Cartesian Forces: Max 0.124832976 RMS 0.033914722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.110287834 RMS 0.023957184 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 --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02772 0.02772 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 0.539301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.42932666D-02 EMin= 2.36824064D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.07751565 RMS(Int)= 0.00754774 Iteration 2 RMS(Cart)= 0.01184032 RMS(Int)= 0.00004667 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00004660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004660 ClnCor: largest displacement from symmetrization is 2.57D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02013 0.00000 0.03485 0.03485 2.05685 R2 2.02201 0.02013 0.00000 0.03485 0.03485 2.05685 R3 2.56096 0.03439 0.00000 0.04278 0.04278 2.60374 R4 2.02201 0.01653 0.00000 0.02861 0.02861 2.05061 R5 2.91018 -0.11029 0.00000 -0.23987 -0.23987 2.67031 R6 2.02201 0.01653 0.00000 0.02861 0.02861 2.05061 R7 2.56096 0.03439 0.00000 0.04278 0.04278 2.60374 R8 2.02201 0.02013 0.00000 0.03485 0.03485 2.05685 R9 2.02201 0.02013 0.00000 0.03485 0.03485 2.05685 A1 2.07171 -0.00458 0.00000 -0.01504 -0.01515 2.05656 A2 2.09971 0.00252 0.00000 0.00941 0.00930 2.10901 A3 2.09970 0.00252 0.00000 0.00941 0.00931 2.10901 A4 2.09440 0.00596 0.00000 0.02794 0.02794 2.12233 A5 2.09440 0.01969 0.00000 0.05299 0.05299 2.14739 A6 2.09440 -0.02564 0.00000 -0.08093 -0.08093 2.01346 A7 2.09440 -0.02564 0.00000 -0.08093 -0.08093 2.01346 A8 2.09440 0.01969 0.00000 0.05299 0.05299 2.14739 A9 2.09440 0.00596 0.00000 0.02794 0.02794 2.12233 A10 2.09971 0.00252 0.00000 0.00941 0.00930 2.10901 A11 2.09970 0.00252 0.00000 0.00941 0.00931 2.10901 A12 2.07171 -0.00458 0.00000 -0.01504 -0.01515 2.05656 D1 -1.65499 0.00138 0.00000 0.01238 0.01238 -1.64261 D2 1.48660 0.00138 0.00000 0.01238 0.01239 1.49899 D3 1.65499 -0.00138 0.00000 -0.01238 -0.01238 1.64261 D4 -1.48660 -0.00137 0.00000 -0.01238 -0.01238 -1.49899 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 1.48660 0.00138 0.00000 0.01238 0.01239 1.49899 D10 -1.48660 -0.00137 0.00000 -0.01238 -0.01238 -1.49899 D11 -1.65499 0.00138 0.00000 0.01238 0.01238 -1.64261 D12 1.65499 -0.00138 0.00000 -0.01238 -0.01238 1.64261 Item Value Threshold Converged? Maximum Force 0.110288 0.000450 NO RMS Force 0.023957 0.000300 NO Maximum Displacement 0.251392 0.001800 NO RMS Displacement 0.080453 0.001200 NO Predicted change in Energy=-2.773141D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569041 -1.443541 0.213665 2 1 0 -1.160848 -1.793083 -0.630306 3 1 0 -0.980102 -1.577119 1.212608 4 6 0 0.579141 -0.708283 0.014894 5 1 0 1.555961 -1.179129 -0.025732 6 6 0 0.576412 0.695209 -0.149308 7 1 0 1.551436 1.147706 -0.297959 8 6 0 -0.574672 1.452082 -0.125111 9 1 0 -0.986693 1.811061 0.816204 10 1 0 -1.167434 1.595097 -1.026710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088440 0.000000 3 H 1.088440 1.864307 0.000000 4 C 1.377837 2.149566 2.149566 0.000000 5 H 2.154729 2.850175 2.850175 1.085137 0.000000 6 C 2.453174 3.072625 3.072625 1.413068 2.118473 7 H 3.387144 4.014371 4.014370 2.118473 2.342709 8 C 2.915379 3.336154 3.336154 2.453174 3.387144 9 H 3.336154 3.887489 3.411296 3.072625 4.014371 10 H 3.336154 3.411296 3.887492 3.072625 4.014370 6 7 8 9 10 6 C 0.000000 7 H 1.085137 0.000000 8 C 1.377837 2.154729 0.000000 9 H 2.149566 2.850175 1.088440 0.000000 10 H 2.149566 2.850175 1.088440 1.864307 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.457690 -0.537167 2 1 0 -0.932153 1.705648 -1.041457 3 1 0 0.932154 1.705649 -1.041455 4 6 0 0.000000 0.706534 0.617910 5 1 0 -0.000002 1.171354 1.598453 6 6 0 0.000000 -0.706534 0.617910 7 1 0 0.000002 -1.171354 1.598453 8 6 0 0.000000 -1.457690 -0.537167 9 1 0 0.932153 -1.705648 -1.041457 10 1 0 -0.932154 -1.705649 -1.041455 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3687989 6.2412790 4.9035028 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B 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 70.0456315048 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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= 7 Cut=1.00D-07 Err=7.11D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.211839663501 A.U. after 15 cycles Convg = 0.4173D-08 -V/T = 1.0062 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 -0.005046883 -0.010580507 0.001735135 2 1 -0.002470088 -0.003316298 -0.002677683 3 1 -0.001835883 -0.002558553 0.003788234 4 6 -0.001852662 0.050170721 -0.005697792 5 1 0.011148136 -0.004210463 -0.000599899 6 6 -0.001657570 -0.050137721 0.006038191 7 1 0.011132159 0.004001009 -0.001560698 8 6 -0.005088270 0.010675786 -0.000752294 9 1 -0.001847425 0.003356886 0.003096367 10 1 -0.002481513 0.002599140 -0.003369562 ------------------------------------------------------------------- Cartesian Forces: Max 0.050170721 RMS 0.013866825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029706208 RMS 0.009338263 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.83D-02 DEPred=-2.77D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01531 0.01531 0.02681 0.02681 Eigenvalues --- 0.02735 0.02745 0.15946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16985 0.18286 0.22000 Eigenvalues --- 0.33774 0.36392 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.41071 0.52269 0.539301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35696288D-03 EMin= 2.36824064D-03 Quartic linear search produced a step of 0.32211. Iteration 1 RMS(Cart)= 0.12494798 RMS(Int)= 0.00409032 Iteration 2 RMS(Cart)= 0.00626479 RMS(Int)= 0.00026074 Iteration 3 RMS(Cart)= 0.00003148 RMS(Int)= 0.00026039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026039 ClnCor: largest displacement from symmetrization is 2.28D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00448 0.01122 -0.00103 0.01019 2.06705 R2 2.05685 0.00448 0.01122 -0.00103 0.01019 2.06705 R3 2.60374 0.01699 0.01378 0.02321 0.03699 2.64073 R4 2.05061 0.01188 0.00921 0.02782 0.03703 2.08764 R5 2.67031 -0.02971 -0.07726 -0.00591 -0.08317 2.58714 R6 2.05061 0.01188 0.00921 0.02782 0.03703 2.08764 R7 2.60374 0.01699 0.01378 0.02321 0.03699 2.64073 R8 2.05685 0.00448 0.01122 -0.00103 0.01019 2.06705 R9 2.05685 0.00448 0.01122 -0.00103 0.01019 2.06705 A1 2.05656 -0.00171 -0.00488 -0.00052 -0.00601 2.05055 A2 2.10901 0.00104 0.00300 0.00359 0.00597 2.11498 A3 2.10901 0.00104 0.00300 0.00359 0.00597 2.11498 A4 2.12233 -0.00815 0.00900 -0.06894 -0.05994 2.06239 A5 2.14739 0.01847 0.01707 0.07574 0.09281 2.24020 A6 2.01346 -0.01032 -0.02607 -0.00680 -0.03287 1.98060 A7 2.01346 -0.01032 -0.02607 -0.00680 -0.03287 1.98060 A8 2.14739 0.01847 0.01707 0.07574 0.09281 2.24020 A9 2.12233 -0.00815 0.00900 -0.06894 -0.05994 2.06239 A10 2.10901 0.00104 0.00300 0.00359 0.00597 2.11498 A11 2.10901 0.00104 0.00300 0.00359 0.00597 2.11498 A12 2.05656 -0.00171 -0.00488 -0.00052 -0.00601 2.05055 D1 -1.64261 0.00147 0.00399 0.02757 0.03158 -1.61103 D2 1.49899 0.00147 0.00399 0.02757 0.03158 1.53056 D3 1.64261 -0.00147 -0.00399 -0.02757 -0.03158 1.61103 D4 -1.49899 -0.00147 -0.00399 -0.02757 -0.03158 -1.53057 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 1.49899 0.00147 0.00399 0.02757 0.03158 1.53056 D10 -1.49899 -0.00147 -0.00399 -0.02757 -0.03158 -1.53057 D11 -1.64261 0.00147 0.00399 0.02757 0.03158 -1.61103 D12 1.64261 -0.00147 -0.00399 -0.02757 -0.03158 1.61103 Item Value Threshold Converged? Maximum Force 0.029706 0.000450 NO RMS Force 0.009338 0.000300 NO Maximum Displacement 0.316433 0.001800 NO RMS Displacement 0.127212 0.001200 NO Predicted change in Energy=-6.324423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566457 -1.536883 0.224350 2 1 0 -1.121734 -1.960532 -0.617470 3 1 0 -0.940424 -1.743891 1.231210 4 6 0 0.522544 -0.685893 0.017821 5 1 0 1.531880 -1.132546 -0.028828 6 6 0 0.519900 0.673883 -0.141267 7 1 0 1.527536 1.101574 -0.290210 8 6 0 -0.572451 1.545379 -0.136262 9 1 0 -0.947662 1.977775 0.795791 10 1 0 -1.128971 1.761135 -1.052890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093834 0.000000 3 H 1.093834 1.870140 0.000000 4 C 1.397412 2.175305 2.175304 0.000000 5 H 2.151885 2.841431 2.841431 1.104733 0.000000 6 C 2.490247 3.140362 3.140362 1.369053 2.073628 7 H 3.407497 4.062293 4.062293 2.073628 2.249363 8 C 3.103290 3.581156 3.581156 2.490247 3.407497 9 H 3.581156 4.187824 3.747058 3.140362 4.062293 10 H 3.581156 3.747058 4.187824 3.140362 4.062293 6 7 8 9 10 6 C 0.000000 7 H 1.104733 0.000000 8 C 1.397412 2.151885 0.000000 9 H 2.175305 2.841431 1.093834 0.000000 10 H 2.175304 2.841431 1.093834 1.870140 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.551645 -0.516617 2 1 0 -0.935070 1.873529 -0.984064 3 1 0 0.935071 1.873529 -0.984063 4 6 0 0.000000 0.684527 0.579224 5 1 0 0.000000 1.124681 1.592485 6 6 0 0.000000 -0.684527 0.579224 7 1 0 0.000000 -1.124681 1.592485 8 6 0 0.000000 -1.551645 -0.516617 9 1 0 0.935070 -1.873529 -0.984064 10 1 0 -0.935071 -1.873529 -0.984063 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7264235 5.6623179 4.6283976 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B 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 69.5327005366 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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= 7 Cut=1.00D-07 Err=1.53D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.206825570769 A.U. after 12 cycles Convg = 0.2389D-08 -V/T = 1.0061 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 0.002616599 0.004267224 -0.000756603 2 1 0.000703589 -0.000116552 0.000228789 3 1 0.000649110 -0.000181637 -0.000326553 4 6 -0.006100571 0.003016576 0.000244716 5 1 0.002124516 -0.003512731 0.000203303 6 6 -0.006089043 -0.002901983 0.000937353 7 1 0.002110928 0.003472914 -0.000614029 8 6 0.002633276 -0.004316578 0.000247505 9 1 0.000648572 0.000103841 -0.000359913 10 1 0.000703024 0.000168926 0.000195432 ------------------------------------------------------------------- Cartesian Forces: Max 0.006100571 RMS 0.002449775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005636582 RMS 0.002055822 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 1 2 3 DE= -5.01D-03 DEPred=-6.32D-03 R= 7.93D-01 SS= 1.41D+00 RLast= 2.18D-01 DXNew= 8.4853D-01 6.5438D-01 Trust test= 7.93D-01 RLast= 2.18D-01 DXMaxT set to 6.54D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01507 0.01507 0.02681 0.02681 Eigenvalues --- 0.02701 0.02722 0.15409 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16069 0.22000 0.23855 Eigenvalues --- 0.33699 0.35925 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.43109 0.53930 0.575901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.71178978D-04 EMin= 2.36824064D-03 Quartic linear search produced a step of -0.02396. Iteration 1 RMS(Cart)= 0.01128496 RMS(Int)= 0.00012256 Iteration 2 RMS(Cart)= 0.00012001 RMS(Int)= 0.00006674 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006674 ClnCor: largest displacement from symmetrization is 3.81D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06705 -0.00049 -0.00024 -0.00037 -0.00061 2.06643 R2 2.06705 -0.00049 -0.00024 -0.00037 -0.00061 2.06643 R3 2.64073 -0.00564 -0.00089 -0.00791 -0.00880 2.63193 R4 2.08764 0.00335 -0.00089 0.01093 0.01004 2.09768 R5 2.58714 -0.00350 0.00199 -0.01911 -0.01712 2.57002 R6 2.08764 0.00335 -0.00089 0.01093 0.01004 2.09768 R7 2.64073 -0.00564 -0.00089 -0.00791 -0.00880 2.63193 R8 2.06705 -0.00049 -0.00024 -0.00037 -0.00061 2.06643 R9 2.06705 -0.00049 -0.00024 -0.00037 -0.00061 2.06643 A1 2.05055 0.00033 0.00014 0.00202 0.00201 2.05255 A2 2.11498 -0.00013 -0.00014 0.00021 -0.00009 2.11489 A3 2.11498 -0.00013 -0.00014 0.00021 -0.00009 2.11489 A4 2.06239 -0.00141 0.00144 -0.01279 -0.01135 2.05104 A5 2.24020 -0.00214 -0.00222 -0.00412 -0.00634 2.23386 A6 1.98060 0.00355 0.00079 0.01690 0.01769 1.99829 A7 1.98060 0.00355 0.00079 0.01690 0.01769 1.99829 A8 2.24020 -0.00214 -0.00222 -0.00412 -0.00634 2.23386 A9 2.06239 -0.00141 0.00144 -0.01279 -0.01135 2.05104 A10 2.11498 -0.00013 -0.00014 0.00021 -0.00009 2.11489 A11 2.11498 -0.00013 -0.00014 0.00021 -0.00009 2.11489 A12 2.05055 0.00033 0.00014 0.00202 0.00201 2.05255 D1 -1.61103 0.00045 -0.00076 0.01837 0.01762 -1.59341 D2 1.53056 0.00045 -0.00076 0.01837 0.01762 1.54818 D3 1.61103 -0.00045 0.00076 -0.01837 -0.01762 1.59341 D4 -1.53057 -0.00045 0.00076 -0.01837 -0.01762 -1.54818 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 1.53056 0.00045 -0.00076 0.01837 0.01762 1.54818 D10 -1.53057 -0.00045 0.00076 -0.01837 -0.01762 -1.54818 D11 -1.61103 0.00045 -0.00076 0.01837 0.01762 -1.59341 D12 1.61103 -0.00045 0.00076 -0.01837 -0.01762 1.59341 Item Value Threshold Converged? Maximum Force 0.005637 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.029234 0.001800 NO RMS Displacement 0.011330 0.001200 NO Predicted change in Energy=-2.397977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569895 -1.522585 0.223011 2 1 0 -1.116906 -1.956146 -0.618753 3 1 0 -0.935541 -1.739437 1.230503 4 6 0 0.520924 -0.681380 0.017451 5 1 0 1.527204 -1.147928 -0.026565 6 6 0 0.518298 0.669400 -0.140584 7 1 0 1.522799 1.117044 -0.291560 8 6 0 -0.575833 1.531145 -0.134262 9 1 0 -0.942760 1.973298 0.796130 10 1 0 -1.124127 1.756589 -1.053126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093509 0.000000 3 H 1.093509 1.870723 0.000000 4 C 1.392756 2.170777 2.170777 0.000000 5 H 2.144873 2.827582 2.827582 1.110046 0.000000 6 C 2.474099 3.129860 3.129860 1.359996 2.081723 7 H 3.407608 4.064430 4.064431 2.081723 2.280425 8 C 3.074565 3.562119 3.562118 2.474099 3.407608 9 H 3.562119 4.180041 3.738065 3.129860 4.064430 10 H 3.562118 3.738065 4.180039 3.129860 4.064431 6 7 8 9 10 6 C 0.000000 7 H 1.110046 0.000000 8 C 1.392756 2.144873 0.000000 9 H 2.170777 2.827582 1.093509 0.000000 10 H 2.170777 2.827582 1.093509 1.870723 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 1.537283 -0.518361 2 1 0 -0.935361 1.869033 -0.977494 3 1 0 0.935362 1.869032 -0.977495 4 6 0 0.000001 0.679998 0.579287 5 1 0 0.000002 1.140213 1.589437 6 6 0 -0.000001 -0.679998 0.579287 7 1 0 -0.000002 -1.140213 1.589437 8 6 0 -0.000001 -1.537283 -0.518361 9 1 0 0.935361 -1.869033 -0.977494 10 1 0 -0.935362 -1.869032 -0.977495 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7428572 5.7399940 4.6813835 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B 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 69.6513623455 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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= 1 Cut=1.00D-07 Err=8.56D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.206650537426 A.U. after 10 cycles Convg = 0.4938D-08 -V/T = 1.0061 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 -0.001016166 -0.002270389 0.000365768 2 1 -0.000020106 0.000121794 0.000125251 3 1 -0.000046482 0.000090275 -0.000143585 4 6 0.001120915 -0.004466417 0.000413486 5 1 -0.000023431 -0.001049315 0.000125221 6 6 0.001103581 0.004445505 -0.000629203 7 1 -0.000027505 0.001049794 -0.000120282 8 6 -0.001025043 0.002289578 -0.000167825 9 1 -0.000046060 -0.000121172 -0.000118834 10 1 -0.000019703 -0.000089653 0.000150003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466417 RMS 0.001387480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007625728 RMS 0.001500065 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 1 2 3 4 DE= -1.75D-04 DEPred=-2.40D-04 R= 7.30D-01 SS= 1.41D+00 RLast= 6.41D-02 DXNew= 1.1005D+00 1.9225D-01 Trust test= 7.30D-01 RLast= 6.41D-02 DXMaxT set to 6.54D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02688 0.02695 0.12927 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.22000 0.23754 Eigenvalues --- 0.33639 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37789 0.51339 0.53930 0.727671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.44463655D-05 EMin= 2.36824064D-03 Quartic linear search produced a step of -0.21197. Iteration 1 RMS(Cart)= 0.00688112 RMS(Int)= 0.00001607 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001524 ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06643 -0.00013 0.00013 0.00038 0.00051 2.06694 R2 2.06643 -0.00013 0.00013 0.00038 0.00051 2.06694 R3 2.63193 0.00214 0.00187 0.00028 0.00215 2.63407 R4 2.09768 0.00041 -0.00213 0.00480 0.00267 2.10035 R5 2.57002 0.00763 0.00363 0.00760 0.01122 2.58124 R6 2.09768 0.00041 -0.00213 0.00480 0.00267 2.10035 R7 2.63193 0.00214 0.00187 0.00028 0.00215 2.63407 R8 2.06643 -0.00013 0.00013 0.00038 0.00051 2.06694 R9 2.06643 -0.00013 0.00013 0.00038 0.00051 2.06694 A1 2.05255 -0.00005 -0.00043 -0.00002 -0.00041 2.05214 A2 2.11489 0.00002 0.00002 0.00018 0.00023 2.11513 A3 2.11489 0.00002 0.00002 0.00018 0.00023 2.11513 A4 2.05104 -0.00145 0.00241 -0.00838 -0.00598 2.04506 A5 2.23386 0.00087 0.00134 0.00064 0.00198 2.23584 A6 1.99829 0.00058 -0.00375 0.00775 0.00400 2.00229 A7 1.99829 0.00058 -0.00375 0.00775 0.00400 2.00229 A8 2.23386 0.00087 0.00134 0.00064 0.00198 2.23584 A9 2.05104 -0.00145 0.00241 -0.00838 -0.00598 2.04506 A10 2.11489 0.00002 0.00002 0.00018 0.00023 2.11513 A11 2.11489 0.00002 0.00002 0.00018 0.00023 2.11513 A12 2.05255 -0.00005 -0.00043 -0.00002 -0.00041 2.05214 D1 -1.59341 -0.00009 -0.00373 0.00454 0.00080 -1.59261 D2 1.54818 -0.00009 -0.00373 0.00454 0.00080 1.54898 D3 1.59341 0.00009 0.00373 -0.00454 -0.00080 1.59261 D4 -1.54818 0.00009 0.00373 -0.00454 -0.00080 -1.54898 D5 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D6 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 1.54818 -0.00009 -0.00373 0.00454 0.00080 1.54898 D10 -1.54818 0.00009 0.00373 -0.00454 -0.00080 -1.54898 D11 -1.59341 -0.00009 -0.00373 0.00454 0.00080 -1.59261 D12 1.59341 0.00009 0.00373 -0.00454 -0.00080 1.59261 Item Value Threshold Converged? Maximum Force 0.007626 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.014281 0.001800 NO RMS Displacement 0.006882 0.001200 NO Predicted change in Energy=-6.083084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569783 -1.528389 0.223682 2 1 0 -1.115973 -1.963672 -0.618074 3 1 0 -0.934578 -1.746942 1.231406 4 6 0 0.520228 -0.684323 0.017863 5 1 0 1.525953 -1.155461 -0.025567 6 6 0 0.517590 0.672356 -0.140860 7 1 0 1.521520 1.124602 -0.292313 8 6 0 -0.575744 1.536947 -0.134952 9 1 0 -0.941835 1.980807 0.795271 10 1 0 -1.123216 1.764076 -1.054210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093777 0.000000 3 H 1.093777 1.870950 0.000000 4 C 1.393891 2.172166 2.172166 0.000000 5 H 2.143200 2.825605 2.825605 1.111458 0.000000 6 C 2.481642 3.137660 3.137660 1.365935 2.090694 7 H 3.417332 4.074301 4.074297 2.090694 2.295617 8 C 3.086249 3.574855 3.574859 2.481642 3.417332 9 H 3.574855 4.193660 3.753182 3.137660 4.074301 10 H 3.574859 3.753182 4.193671 3.137660 4.074297 6 7 8 9 10 6 C 0.000000 7 H 1.111458 0.000000 8 C 1.393891 2.143200 0.000000 9 H 2.172166 2.825605 1.093777 0.000000 10 H 2.172166 2.825605 1.093777 1.870950 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -1.543125 -0.518059 2 1 0 0.935473 -1.876589 -0.976359 3 1 0 -0.935477 -1.876593 -0.976352 4 6 0 0.000001 -0.682968 0.578783 5 1 0 0.000006 -1.147809 1.588368 6 6 0 -0.000001 0.682968 0.578783 7 1 0 -0.000006 1.147809 1.588368 8 6 0 0.000001 1.543125 -0.518059 9 1 0 -0.935473 1.876589 -0.976359 10 1 0 0.935477 1.876593 -0.976352 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7682087 5.6960620 4.6537538 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B 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 69.5746938674 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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=7.62D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.206601843982 A.U. after 15 cycles Convg = 0.4290D-08 -V/T = 1.0061 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 -0.000103797 -0.000652217 0.000086456 2 1 0.000102001 0.000293036 0.000253032 3 1 0.000045034 0.000224970 -0.000328151 4 6 0.000740007 0.001640946 -0.000264828 5 1 -0.000786639 0.000241092 0.000049042 6 6 0.000746407 -0.001654919 0.000120685 7 1 -0.000785758 -0.000226310 0.000103439 8 6 -0.000106308 0.000654192 -0.000066081 9 1 0.000046012 -0.000294427 -0.000267385 10 1 0.000103043 -0.000226362 0.000313792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654919 RMS 0.000562970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001759748 RMS 0.000397888 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.87D-05 DEPred=-6.08D-05 R= 8.00D-01 SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.1005D+00 4.9061D-02 Trust test= 8.00D-01 RLast= 1.64D-02 DXMaxT set to 6.54D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01485 0.01485 0.02681 0.02681 Eigenvalues --- 0.02687 0.03008 0.10882 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.22000 0.23730 Eigenvalues --- 0.36059 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39616 0.53930 0.56712 0.797821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03998732D-05 EMin= 2.36824082D-03 Quartic linear search produced a step of -0.16480. Iteration 1 RMS(Cart)= 0.00274016 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 ClnCor: largest displacement from symmetrization is 7.35D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06694 -0.00036 -0.00008 -0.00076 -0.00084 2.06610 R2 2.06694 -0.00036 -0.00008 -0.00076 -0.00084 2.06610 R3 2.63407 0.00005 -0.00035 0.00075 0.00039 2.63447 R4 2.10035 -0.00082 -0.00044 -0.00106 -0.00150 2.09885 R5 2.58124 -0.00176 -0.00185 -0.00078 -0.00263 2.57861 R6 2.10035 -0.00082 -0.00044 -0.00106 -0.00150 2.09885 R7 2.63407 0.00005 -0.00035 0.00075 0.00039 2.63447 R8 2.06694 -0.00036 -0.00008 -0.00076 -0.00084 2.06610 R9 2.06694 -0.00036 -0.00008 -0.00076 -0.00084 2.06610 A1 2.05214 0.00005 0.00007 0.00008 0.00013 2.05228 A2 2.11513 -0.00003 -0.00004 -0.00020 -0.00024 2.11488 A3 2.11513 -0.00003 -0.00004 -0.00020 -0.00025 2.11488 A4 2.04506 -0.00008 0.00099 -0.00247 -0.00149 2.04357 A5 2.23584 -0.00009 -0.00033 0.00054 0.00021 2.23605 A6 2.00229 0.00017 -0.00066 0.00193 0.00127 2.00356 A7 2.00229 0.00017 -0.00066 0.00193 0.00127 2.00356 A8 2.23584 -0.00009 -0.00033 0.00054 0.00021 2.23605 A9 2.04506 -0.00008 0.00099 -0.00247 -0.00149 2.04357 A10 2.11513 -0.00003 -0.00004 -0.00020 -0.00024 2.11488 A11 2.11513 -0.00003 -0.00004 -0.00020 -0.00025 2.11488 A12 2.05214 0.00005 0.00007 0.00008 0.00013 2.05228 D1 -1.59261 -0.00015 -0.00013 -0.00436 -0.00449 -1.59710 D2 1.54898 -0.00015 -0.00013 -0.00436 -0.00449 1.54449 D3 1.59261 0.00015 0.00013 0.00436 0.00449 1.59710 D4 -1.54898 0.00015 0.00013 0.00436 0.00449 -1.54449 D5 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D6 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 D7 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00004 D8 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D9 1.54898 -0.00015 -0.00013 -0.00436 -0.00449 1.54449 D10 -1.54898 0.00015 0.00013 0.00436 0.00449 -1.54449 D11 -1.59261 -0.00015 -0.00013 -0.00436 -0.00449 -1.59710 D12 1.59261 0.00015 0.00013 0.00436 0.00449 1.59710 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.007239 0.001800 NO RMS Displacement 0.002742 0.001200 NO Predicted change in Energy=-7.139095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568657 -1.528069 0.223526 2 1 0 -1.116946 -1.959842 -0.618095 3 1 0 -0.935659 -1.743169 1.230708 4 6 0 0.521335 -0.683641 0.017682 5 1 0 1.525758 -1.155708 -0.025483 6 6 0 0.518699 0.671653 -0.140894 7 1 0 1.521317 1.124852 -0.292358 8 6 0 -0.574615 1.536606 -0.135015 9 1 0 -0.942857 1.976995 0.795485 10 1 0 -1.124213 1.760323 -1.053311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093332 0.000000 3 H 1.093332 1.870262 0.000000 4 C 1.394099 2.171835 2.171834 0.000000 5 H 2.141782 2.825191 2.825190 1.110664 0.000000 6 C 2.480710 3.134935 3.134935 1.364542 2.089674 7 H 3.416448 4.072085 4.072102 2.089674 2.296127 8 C 3.085583 3.571083 3.571061 2.480710 3.416448 9 H 3.571083 4.186549 3.745543 3.134935 4.072085 10 H 3.571061 3.745543 4.186496 3.134935 4.072102 6 7 8 9 10 6 C 0.000000 7 H 1.110664 0.000000 8 C 1.394099 2.141782 0.000000 9 H 2.171835 2.825191 1.093332 0.000000 10 H 2.171834 2.825190 1.093332 1.870262 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000016 1.542791 -0.517674 2 1 0 -0.935116 1.872794 -0.978110 3 1 0 0.935147 1.872749 -0.978145 4 6 0 0.000016 0.682271 0.579147 5 1 0 0.000046 1.148063 1.587419 6 6 0 -0.000016 -0.682271 0.579147 7 1 0 -0.000046 -1.148063 1.587419 8 6 0 -0.000016 -1.542791 -0.517674 9 1 0 0.935116 -1.872794 -0.978110 10 1 0 -0.935147 -1.872749 -0.978145 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7642958 5.7029170 4.6578650 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B 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 69.5909434768 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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=7.62D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.206594395662 A.U. after 15 cycles Convg = 0.4710D-08 -V/T = 1.0061 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 -0.000224076 -0.000092111 0.000033548 2 1 0.000049998 0.000008338 0.000017731 3 1 0.000045282 0.000002717 -0.000028386 4 6 0.000363383 0.000045410 -0.000041082 5 1 -0.000234641 0.000057113 0.000015545 6 6 0.000363596 -0.000052245 -0.000029416 7 1 -0.000234279 -0.000052705 0.000029928 8 6 -0.000224592 0.000096329 0.000009961 9 1 0.000045496 -0.000009236 -0.000026991 10 1 0.000049834 -0.000003611 0.000019162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363596 RMS 0.000131637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237075 RMS 0.000075047 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.45D-06 DEPred=-7.14D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.36D-02 DXNew= 1.1005D+00 4.0696D-02 Trust test= 1.04D+00 RLast= 1.36D-02 DXMaxT set to 6.54D-01 Eigenvalues --- 0.00237 0.01483 0.01483 0.02681 0.02681 Eigenvalues --- 0.02690 0.03491 0.10519 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.22000 0.23358 Eigenvalues --- 0.33674 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38074 0.53930 0.55033 0.803861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.38822973D-07. DIIS coeffs: 1.04177 -0.04177 Iteration 1 RMS(Cart)= 0.00040315 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 1.50D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06610 -0.00004 -0.00004 -0.00011 -0.00015 2.06595 R2 2.06610 -0.00004 -0.00004 -0.00011 -0.00015 2.06595 R3 2.63447 0.00015 0.00002 0.00031 0.00033 2.63479 R4 2.09885 -0.00024 -0.00006 -0.00064 -0.00070 2.09815 R5 2.57861 -0.00002 -0.00011 -0.00005 -0.00016 2.57845 R6 2.09885 -0.00024 -0.00006 -0.00064 -0.00070 2.09815 R7 2.63447 0.00015 0.00002 0.00031 0.00033 2.63479 R8 2.06610 -0.00004 -0.00004 -0.00011 -0.00015 2.06595 R9 2.06610 -0.00004 -0.00004 -0.00011 -0.00015 2.06595 A1 2.05228 0.00003 0.00001 0.00023 0.00023 2.05251 A2 2.11488 -0.00002 -0.00001 -0.00008 -0.00009 2.11479 A3 2.11488 -0.00002 -0.00001 -0.00008 -0.00009 2.11479 A4 2.04357 -0.00004 -0.00006 -0.00034 -0.00040 2.04317 A5 2.23605 -0.00003 0.00001 -0.00014 -0.00013 2.23592 A6 2.00356 0.00006 0.00005 0.00048 0.00054 2.00410 A7 2.00356 0.00006 0.00005 0.00048 0.00054 2.00410 A8 2.23605 -0.00003 0.00001 -0.00014 -0.00013 2.23592 A9 2.04357 -0.00004 -0.00006 -0.00034 -0.00040 2.04317 A10 2.11488 -0.00002 -0.00001 -0.00008 -0.00009 2.11479 A11 2.11488 -0.00002 -0.00001 -0.00008 -0.00009 2.11479 A12 2.05228 0.00003 0.00001 0.00023 0.00023 2.05251 D1 -1.59710 0.00002 -0.00019 0.00080 0.00061 -1.59649 D2 1.54449 0.00002 -0.00019 0.00079 0.00060 1.54510 D3 1.59710 -0.00002 0.00019 -0.00079 -0.00060 1.59650 D4 -1.54449 -0.00002 0.00019 -0.00080 -0.00061 -1.54510 D5 -3.14155 0.00000 0.00000 -0.00030 -0.00029 3.14134 D6 0.00004 0.00000 0.00000 -0.00029 -0.00029 -0.00025 D7 0.00004 0.00000 0.00000 -0.00030 -0.00030 -0.00026 D8 -3.14155 0.00000 0.00000 -0.00030 -0.00029 3.14134 D9 1.54449 0.00002 -0.00019 0.00079 0.00060 1.54510 D10 -1.54449 -0.00002 0.00019 -0.00080 -0.00061 -1.54510 D11 -1.59710 0.00002 -0.00019 0.00080 0.00061 -1.59649 D12 1.59710 -0.00002 0.00019 -0.00079 -0.00060 1.59650 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-3.456459D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3941 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.1107 -DE/DX = -0.0002 ! ! R5 R(4,6) 1.3645 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1107 -DE/DX = -0.0002 ! ! R7 R(6,8) 1.3941 -DE/DX = 0.0002 ! ! R8 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.5867 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1739 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1739 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.0882 -DE/DX = 0.0 ! ! A5 A(1,4,6) 128.1163 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.7956 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 114.7956 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 128.1163 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.0882 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.1739 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1739 -DE/DX = 0.0 ! ! A12 A(9,8,10) 117.5867 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -91.5071 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 88.4929 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 91.5071 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -88.4928 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0022 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0021 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0022 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0022 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 88.4929 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -88.4928 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -91.5071 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 91.5071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568657 -1.528069 0.223526 2 1 0 -1.116946 -1.959842 -0.618095 3 1 0 -0.935659 -1.743169 1.230708 4 6 0 0.521335 -0.683641 0.017682 5 1 0 1.525758 -1.155708 -0.025483 6 6 0 0.518699 0.671653 -0.140894 7 1 0 1.521317 1.124852 -0.292358 8 6 0 -0.574615 1.536606 -0.135015 9 1 0 -0.942857 1.976995 0.795485 10 1 0 -1.124213 1.760323 -1.053311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093332 0.000000 3 H 1.093332 1.870262 0.000000 4 C 1.394099 2.171835 2.171834 0.000000 5 H 2.141782 2.825191 2.825190 1.110664 0.000000 6 C 2.480710 3.134935 3.134935 1.364542 2.089674 7 H 3.416448 4.072085 4.072102 2.089674 2.296127 8 C 3.085583 3.571083 3.571061 2.480710 3.416448 9 H 3.571083 4.186549 3.745543 3.134935 4.072085 10 H 3.571061 3.745543 4.186496 3.134935 4.072102 6 7 8 9 10 6 C 0.000000 7 H 1.110664 0.000000 8 C 1.394099 2.141782 0.000000 9 H 2.171835 2.825191 1.093332 0.000000 10 H 2.171834 2.825190 1.093332 1.870262 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000016 1.542791 -0.517674 2 1 0 -0.935116 1.872794 -0.978110 3 1 0 0.935147 1.872749 -0.978145 4 6 0 0.000016 0.682271 0.579147 5 1 0 0.000046 1.148063 1.587419 6 6 0 -0.000016 -0.682271 0.579147 7 1 0 -0.000046 -1.148063 1.587419 8 6 0 -0.000016 -1.542791 -0.517674 9 1 0 0.935116 -1.872794 -0.978110 10 1 0 -0.935147 -1.872749 -0.978145 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7642958 5.7029170 4.6578650 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31681 -1.09420 -0.90159 -0.69543 -0.57914 Alpha occ. eigenvalues -- -0.54632 -0.52957 -0.51149 -0.46150 -0.34892 Alpha occ. eigenvalues -- -0.24277 Alpha virt. eigenvalues -- -0.06067 0.03299 0.15271 0.15529 0.17390 Alpha virt. eigenvalues -- 0.18388 0.18790 0.19406 0.19936 0.20143 Alpha virt. eigenvalues -- 0.21540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.260582 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.876703 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.876704 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136506 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136506 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.849506 0.000000 0.000000 0.000000 8 C 0.000000 4.260582 0.000000 0.000000 9 H 0.000000 0.000000 0.876703 0.000000 10 H 0.000000 0.000000 0.000000 0.876704 Mulliken atomic charges: 1 1 C -0.260582 2 H 0.123297 3 H 0.123296 4 C -0.136506 5 H 0.150494 6 C -0.136506 7 H 0.150494 8 C -0.260582 9 H 0.123297 10 H 0.123296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013988 4 C 0.013988 6 C 0.013988 8 C -0.013988 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4538 Tot= 0.4538 N-N= 6.959094347675D+01 E-N=-9.019972293948D+01 KE=-3.411348344456D+01 1|1|UNPC-CH-135-26|FOpt|RAM1|ZDO|C4H6|LW507|19-Feb-2010|0||# opt am1 g eom=connectivity||Title Card Required||0,1|C,-0.5686565739,-1.52806916 47,0.2235260148|H,-1.116946221,-1.9598415638,-0.6180945834|H,-0.935659 4941,-1.743169283,1.2307076848|C,0.5213352669,-0.6836410247,0.01768211 83|H,1.5257575927,-1.1557082627,-0.0254830697|C,0.5186985532,0.6716530 603,-0.140893799|H,1.5213170288,1.1248523712,-0.2923583037|C,-0.574614 9287,1.5366061671,-0.1350150221|H,-0.942856853,1.9769947592,0.79548481 46|H,-1.1242127934,1.760323129,-1.0533107417||Version=IA32W-G09RevA.02 |State=1-A|HF=0.2065944|RMSD=4.710e-009|RMSF=1.316e-004|Dipole=0.17770 49,-0.0016706,-0.0172327|PG=C02 [X(C4H6)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 20:34:24 2010.