Entering Link 1 = C:\G09W\l1.exe PID= 2980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\diels-alder\butadiene_o pt_AM1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.53853 0.8507 -2.12539 C 1.92589 1.45369 -3.24092 H 1.7853 1.23484 -1.12652 H 0.94492 -0.07331 -2.12541 H 1.67911 1.06956 -4.23978 C 2.75827 2.74936 -3.24088 C 3.14561 3.35225 -2.12529 H 3.00504 3.13355 -4.23972 H 3.73921 4.27628 -2.12526 H 2.89884 2.96806 -1.12645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.9987 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -179.9996 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0017 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(2,6,7,10) 0.0016 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538532 0.850701 -2.125387 2 6 0 1.925891 1.453691 -3.240918 3 1 0 1.785302 1.234840 -1.126522 4 1 0 0.944919 -0.073315 -2.125413 5 1 0 1.679105 1.069562 -4.239783 6 6 0 2.758268 2.749357 -3.240881 7 6 0 3.145606 3.352250 -2.125291 8 1 0 3.005041 3.133548 -4.239721 9 1 0 3.739208 4.276277 -2.125265 10 1 0 2.898837 2.968056 -1.126451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.517335 1.540000 2.776858 3.535531 2.232511 7 C 2.973287 2.517311 2.707655 4.071550 3.439820 8 H 3.439833 2.232508 3.845109 4.358712 2.453190 9 H 4.071554 3.535505 3.750410 5.169817 4.358696 10 H 2.707673 2.776850 2.060097 3.750421 3.845108 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486651 -0.520587 0.000001 2 6 0 -0.769992 0.594963 -0.000001 3 1 0 -1.030052 -1.519440 0.000027 4 1 0 -2.584914 -0.520591 -0.000002 5 1 0 -1.226591 1.593815 -0.000008 6 6 0 0.770008 0.594968 -0.000002 7 6 0 1.486636 -0.520602 -0.000002 8 1 0 1.226599 1.593821 0.000019 9 1 0 2.584903 -0.520599 0.000016 10 1 0 1.030045 -1.519455 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9709646 5.8825528 4.5440724 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 69.7849624416 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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=879868. SCF Done: E(RAM1) = 0.549938637992E-01 A.U. after 11 cycles Convg = 0.2940D-08 -V/T = 1.0041 ********************************************************************** 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 -- -1.31163 -1.12909 -0.87259 -0.70659 -0.61536 Alpha occ. eigenvalues -- -0.54901 -0.51611 -0.45359 -0.43346 -0.43009 Alpha occ. eigenvalues -- -0.35129 Alpha virt. eigenvalues -- 0.02473 0.08091 0.13430 0.14667 0.15680 Alpha virt. eigenvalues -- 0.17012 0.18636 0.19262 0.20708 0.20765 Alpha virt. eigenvalues -- 0.22079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214415 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136896 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887515 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886546 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874633 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136892 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.214414 0.000000 0.000000 0.000000 8 H 0.000000 0.874627 0.000000 0.000000 9 H 0.000000 0.000000 0.886551 0.000000 10 H 0.000000 0.000000 0.000000 0.887510 Mulliken atomic charges: 1 1 C -0.214415 2 C -0.136896 3 H 0.112485 4 H 0.113454 5 H 0.125367 6 C -0.136892 7 C -0.214414 8 H 0.125373 9 H 0.113449 10 H 0.112490 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011524 2 C -0.011529 6 C -0.011519 7 C 0.011525 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= -0.0117 Z= 0.0000 Tot= 0.0117 N-N= 6.978496244162D+01 E-N=-1.113551210067D+02 KE=-1.336720664201D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002031101 -0.003158150 0.004673579 2 6 0.034608718 0.053868318 -0.004157041 3 1 -0.000568538 -0.000886701 0.000613213 4 1 0.000106040 0.000164630 -0.000736106 5 1 0.000750128 0.001167365 -0.000394537 6 6 -0.034613927 -0.053875110 -0.004152042 7 6 0.002035552 0.003166678 0.004668363 8 1 -0.000748599 -0.001165982 -0.000394588 9 1 -0.000106024 -0.000165510 -0.000733975 10 1 0.000567749 0.000884461 0.000613134 ------------------------------------------------------------------- Cartesian Forces: Max 0.053875110 RMS 0.016648241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060803010 RMS 0.010888825 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-1.31414031D-02 EMin= 2.36824094D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05033099 RMS(Int)= 0.00088803 Iteration 2 RMS(Cart)= 0.00140316 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R2 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 R3 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R4 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R5 2.91018 -0.06080 0.00000 -0.20381 -0.20381 2.70637 R6 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R7 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R8 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R9 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 A1 2.14180 0.00219 0.00000 0.01263 0.01263 2.15443 A2 2.14183 -0.00186 0.00000 -0.01073 -0.01073 2.13110 A3 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 A4 2.14180 -0.00155 0.00000 -0.00444 -0.00444 2.13736 A5 2.14183 0.00606 0.00000 0.02598 0.02598 2.16781 A6 1.99956 -0.00451 0.00000 -0.02154 -0.02154 1.97802 A7 2.14180 0.00606 0.00000 0.02600 0.02600 2.16780 A8 1.99956 -0.00451 0.00000 -0.02154 -0.02154 1.97802 A9 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13737 A10 2.14180 -0.00185 0.00000 -0.01070 -0.01070 2.13109 A11 2.14183 0.00218 0.00000 0.01261 0.01261 2.15444 A12 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 D1 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.060803 0.000450 NO RMS Force 0.010889 0.000300 NO Maximum Displacement 0.120316 0.001800 NO RMS Displacement 0.051152 0.001200 NO Predicted change in Energy=-6.863909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550494 0.869329 -2.124684 2 6 0 1.955035 1.499057 -3.225696 3 1 0 1.776284 1.220789 -1.108771 4 1 0 0.957446 -0.053819 -2.165008 5 1 0 1.720006 1.133226 -4.233862 6 6 0 2.729111 2.703986 -3.225656 7 6 0 3.133644 3.333632 -2.124594 8 1 0 2.964141 3.069880 -4.233797 9 1 0 3.726695 4.256784 -2.164856 10 1 0 2.907854 2.982105 -1.108706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331330 0.000000 3 H 1.098447 2.142606 0.000000 4 H 1.097969 2.128771 1.846824 0.000000 5 H 2.132372 1.097939 3.126825 2.504143 0.000000 6 C 2.442794 1.432148 2.754806 3.445179 2.121806 7 C 2.929019 2.442788 2.708953 4.026450 3.359936 8 H 3.359937 2.121803 3.820462 4.250201 2.301847 9 H 4.026452 3.445174 3.759878 5.123479 4.250200 10 H 2.708959 2.754804 2.093486 3.759881 3.820463 6 7 8 9 10 6 C 0.000000 7 C 1.331330 0.000000 8 H 1.097936 2.132377 0.000000 9 H 2.128768 1.097971 2.504146 0.000000 10 H 2.142610 1.098445 3.126830 1.846824 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464511 -0.515985 0.000003 2 6 0 -0.716072 0.585049 -0.000003 3 1 0 -1.046743 -1.531887 0.000019 4 1 0 -2.561740 -0.475694 -0.000007 5 1 0 -1.150924 1.593202 -0.000014 6 6 0 0.716076 0.585052 0.000003 7 6 0 1.464508 -0.515989 -0.000002 8 1 0 1.150923 1.593205 0.000013 9 1 0 2.561739 -0.475694 0.000005 10 1 0 1.046743 -1.531889 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3007097 6.1716340 4.7328091 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 70.3492719935 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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=879868. SCF Done: E(RAM1) = 0.500099947804E-01 A.U. after 11 cycles Convg = 0.3370D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005279811 -0.008218475 0.003631148 2 6 -0.005748202 -0.008948193 -0.000238196 3 1 -0.000110525 -0.000172258 -0.000517624 4 1 -0.000118338 -0.000183939 -0.000234896 5 1 -0.003545913 -0.005519685 -0.002641874 6 6 0.005746752 0.008946009 -0.000233891 7 6 0.005281994 0.008221019 0.003628695 8 1 0.003546490 0.005520830 -0.002642146 9 1 0.000117640 0.000183105 -0.000234305 10 1 0.000109913 0.000171586 -0.000516910 ------------------------------------------------------------------- Cartesian Forces: Max 0.008948193 RMS 0.004259963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027387620 RMS 0.006143892 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= -4.98D-03 DEPred=-6.86D-03 R= 7.26D-01 SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3373D-01 Trust test= 7.26D-01 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01772 0.01772 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15637 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.19719 0.22000 Eigenvalues --- 0.33302 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.46343 0.60481 0.61754 RFO step: Lambda=-1.60476870D-03 EMin= 2.36824094D-03 Quartic linear search produced a step of -0.22136. Iteration 1 RMS(Cart)= 0.05946498 RMS(Int)= 0.00066427 Iteration 2 RMS(Cart)= 0.00079090 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51585 0.00811 -0.00226 0.01423 0.01197 2.52781 R2 2.07576 -0.00056 -0.00008 -0.00114 -0.00121 2.07455 R3 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R4 2.07480 0.00502 0.00014 0.01124 0.01137 2.08618 R5 2.70637 0.02739 0.04512 -0.01062 0.03450 2.74087 R6 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R7 2.07480 0.00503 0.00014 0.01124 0.01138 2.08618 R8 2.07486 0.00023 0.00012 0.00029 0.00041 2.07528 R9 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 A1 2.15443 0.00015 -0.00280 0.00677 0.00397 2.15840 A2 2.13110 -0.00031 0.00237 -0.00664 -0.00426 2.12684 A3 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 A4 2.13736 -0.00931 0.00098 -0.04103 -0.04005 2.09731 A5 2.16781 0.00828 -0.00575 0.04054 0.03478 2.20260 A6 1.97802 0.00102 0.00477 0.00050 0.00526 1.98328 A7 2.16780 0.00828 -0.00576 0.04055 0.03480 2.20260 A8 1.97802 0.00102 0.00477 0.00050 0.00526 1.98328 A9 2.13737 -0.00931 0.00099 -0.04105 -0.04006 2.09731 A10 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A11 2.15444 0.00015 -0.00279 0.00675 0.00396 2.15840 A12 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00002 0.00000 0.00000 0.00004 0.00004 0.00005 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D8 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 D9 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14157 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.027388 0.000450 NO RMS Force 0.006144 0.000300 NO Maximum Displacement 0.144059 0.001800 NO RMS Displacement 0.059453 0.001200 NO Predicted change in Energy=-1.350053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523079 0.826668 -2.127079 2 6 0 1.950102 1.491373 -3.206503 3 1 0 1.727304 1.144556 -1.096343 4 1 0 0.931222 -0.094643 -2.210222 5 1 0 1.710914 1.119050 -4.217882 6 6 0 2.734033 2.711669 -3.206460 7 6 0 3.161057 3.376299 -2.126989 8 1 0 2.973238 3.084053 -4.217811 9 1 0 3.752930 4.297606 -2.210065 10 1 0 2.956831 3.058337 -1.096276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337661 0.000000 3 H 1.097806 2.150046 0.000000 4 H 1.098190 2.132168 1.846642 0.000000 5 H 2.119487 1.103958 3.121686 2.472178 0.000000 6 C 2.486906 1.450404 2.814594 3.481093 2.146202 7 C 3.030444 2.486907 2.845796 4.126321 3.401459 8 H 3.401457 2.146201 3.880408 4.278358 2.335530 9 H 4.126322 3.481095 3.909637 5.220526 4.278362 10 H 2.845794 2.814593 2.274707 3.909635 3.880407 6 7 8 9 10 6 C 0.000000 7 C 1.337662 0.000000 8 H 1.103957 2.119486 0.000000 9 H 2.132170 1.098191 2.472180 0.000000 10 H 2.150044 1.097805 3.121684 1.846642 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515222 -0.507992 0.000007 2 6 0 -0.725202 0.571455 -0.000009 3 1 0 -1.137354 -1.538718 0.000023 4 1 0 -2.610262 -0.424882 -0.000012 5 1 0 -1.167766 1.582820 -0.000030 6 6 0 0.725202 0.571455 0.000013 7 6 0 1.515222 -0.507992 -0.000006 8 1 0 1.167764 1.582820 0.000017 9 1 0 2.610264 -0.424883 -0.000004 10 1 0 1.137353 -1.538716 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8779779 5.8214517 4.5521624 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 69.9103939750 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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=879868. SCF Done: E(RAM1) = 0.489208849747E-01 A.U. after 10 cycles Convg = 0.8207D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001179593 0.001833361 -0.003025641 2 6 -0.000132450 -0.000202869 0.004597922 3 1 0.000571301 0.000890330 -0.000764737 4 1 0.000126877 0.000198143 -0.000466872 5 1 -0.000934919 -0.001455571 -0.000340484 6 6 0.000133366 0.000202329 0.004598317 7 6 -0.001178779 -0.001833608 -0.003026376 8 1 0.000934463 0.001456216 -0.000340892 9 1 -0.000127639 -0.000198328 -0.000467012 10 1 -0.000571814 -0.000890003 -0.000764225 ------------------------------------------------------------------- Cartesian Forces: Max 0.004598317 RMS 0.001637003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005487206 RMS 0.001745607 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= -1.09D-03 DEPred=-1.35D-03 R= 8.07D-01 SS= 1.41D+00 RLast= 8.66D-02 DXNew= 8.4853D-01 2.5966D-01 Trust test= 8.07D-01 RLast= 8.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01735 0.01735 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12672 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16189 0.22000 0.22024 Eigenvalues --- 0.33013 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33881 0.48233 0.60481 0.76688 RFO step: Lambda=-1.99570616D-04 EMin= 2.36824094D-03 Quartic linear search produced a step of -0.11604. Iteration 1 RMS(Cart)= 0.01707368 RMS(Int)= 0.00008549 Iteration 2 RMS(Cart)= 0.00010073 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52781 -0.00549 -0.00139 -0.00551 -0.00690 2.52092 R2 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 R3 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R4 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R5 2.74087 -0.00150 -0.00400 0.00426 0.00026 2.74112 R6 2.52781 -0.00549 -0.00139 -0.00551 -0.00690 2.52092 R7 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R8 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R9 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07362 A1 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A2 2.12684 0.00020 0.00049 0.00060 0.00110 2.12794 A3 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 A4 2.09731 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A5 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A6 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A7 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A8 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A9 2.09731 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A10 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A11 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A12 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D3 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00005 0.00000 0.00000 -0.00005 -0.00006 0.00000 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D9 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D10 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.005487 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.043343 0.001800 NO RMS Displacement 0.017069 0.001200 NO Predicted change in Energy=-1.183815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529136 0.836077 -2.127276 2 6 0 1.950064 1.491318 -3.210359 3 1 0 1.742062 1.167492 -1.103110 4 1 0 0.936990 -0.085642 -2.199964 5 1 0 1.703319 1.107266 -4.217318 6 6 0 2.734088 2.711715 -3.210316 7 6 0 3.155007 3.366884 -2.127186 8 1 0 2.980826 3.095842 -4.217247 9 1 0 3.747142 4.288616 -2.199809 10 1 0 2.942075 3.035400 -1.103044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334012 0.000000 3 H 1.097310 2.142108 0.000000 4 H 1.097947 2.129323 1.849750 0.000000 5 H 2.114748 1.105596 3.115031 2.465767 0.000000 6 C 2.478488 1.450539 2.794469 3.474993 2.156570 7 C 3.008062 2.478488 2.807574 4.104246 3.403222 8 H 3.403222 2.156569 3.866642 4.285853 2.363568 9 H 4.104246 3.474994 3.868399 5.199143 4.285853 10 H 2.807573 2.794468 2.220160 3.868398 3.866641 6 7 8 9 10 6 C 0.000000 7 C 1.334012 0.000000 8 H 1.105596 2.114747 0.000000 9 H 2.129324 1.097947 2.465767 0.000000 10 H 2.142108 1.097310 3.115030 1.849750 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504031 -0.509146 0.000000 2 6 0 -0.725270 0.573960 0.000000 3 1 0 -1.110080 -1.533300 0.000005 4 1 0 -2.599572 -0.436490 0.000003 5 1 0 -1.181784 1.580905 -0.000002 6 6 0 0.725270 0.573960 -0.000003 7 6 0 1.504031 -0.509146 -0.000001 8 1 0 1.181784 1.580905 0.000012 9 1 0 2.599571 -0.436491 0.000009 10 1 0 1.110080 -1.533300 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8169338 5.8877797 4.5896587 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 70.0041453860 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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=879868. SCF Done: E(RAM1) = 0.488022422497E-01 A.U. after 10 cycles Convg = 0.2124D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537569 -0.000835844 0.000876602 2 6 0.000826355 0.001284745 -0.001210415 3 1 0.000138164 0.000214668 0.000178521 4 1 0.000028540 0.000044235 -0.000069591 5 1 -0.000023701 -0.000036848 0.000224912 6 6 -0.000826982 -0.001284287 -0.001210612 7 6 0.000536990 0.000836066 0.000876787 8 1 0.000024191 0.000036524 0.000224889 9 1 -0.000028201 -0.000044387 -0.000069605 10 1 -0.000137786 -0.000214871 0.000178510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284745 RMS 0.000617086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001200665 RMS 0.000354370 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-04 DEPred=-1.18D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.6999D-02 Trust test= 1.00D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01723 0.01723 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11814 0.15751 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.20016 0.22000 Eigenvalues --- 0.32903 0.33866 0.33875 0.33875 0.33875 Eigenvalues --- 0.34016 0.53667 0.60481 0.82683 RFO step: Lambda=-9.29377556D-06 EMin= 2.36824076D-03 Quartic linear search produced a step of -0.00708. Iteration 1 RMS(Cart)= 0.00219414 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R2 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 R3 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R4 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R5 2.74112 -0.00080 0.00000 -0.00205 -0.00205 2.73907 R6 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R7 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R8 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R9 2.07362 0.00026 0.00001 0.00068 0.00069 2.07430 A1 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A2 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12804 A3 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 A4 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A5 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A6 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A7 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A8 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A9 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09127 A10 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A11 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A12 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.005781 0.001800 NO RMS Displacement 0.002195 0.001200 NO Predicted change in Energy=-4.649306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529677 0.836921 -2.126990 2 6 0 1.950354 1.491775 -3.211611 3 1 0 1.744029 1.170551 -1.103452 4 1 0 0.937541 -0.084798 -2.198517 5 1 0 1.702406 1.105848 -4.217458 6 6 0 2.733785 2.711265 -3.211567 7 6 0 3.154461 3.366044 -2.126900 8 1 0 2.981744 3.097257 -4.217388 9 1 0 3.746605 4.287762 -2.198362 10 1 0 2.940107 3.032342 -1.103386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.097673 2.142449 0.000000 4 H 1.097865 2.130195 1.850809 0.000000 5 H 2.114761 1.105508 3.114957 2.465518 0.000000 6 C 2.477772 1.449455 2.792413 3.474296 2.157064 7 C 3.006058 2.477772 2.803026 4.102216 3.404025 8 H 3.404025 2.157064 3.865324 4.287199 2.366942 9 H 4.102216 3.474296 3.863437 5.197127 4.287199 10 H 2.803025 2.792413 2.212887 3.863437 3.865324 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114761 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503029 -0.509754 0.000000 2 6 0 -0.724728 0.574890 -0.000001 3 1 0 -1.106443 -1.533280 0.000003 4 1 0 -2.598563 -0.438259 -0.000003 5 1 0 -1.183471 1.580724 -0.000004 6 6 0 0.724728 0.574890 0.000003 7 6 0 1.503029 -0.509754 0.000000 8 1 0 1.183471 1.580724 -0.000003 9 1 0 2.598563 -0.438259 -0.000006 10 1 0 1.106443 -1.533280 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807816 5.8953304 4.5924823 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 70.0065025055 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 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=879868. SCF Done: E(RAM1) = 0.487973411565E-01 A.U. after 9 cycles Convg = 0.3882D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080557 -0.000125582 0.000127496 2 6 -0.000029421 -0.000045013 -0.000199669 3 1 0.000016265 0.000025421 -0.000033039 4 1 0.000050064 0.000077940 -0.000039332 5 1 0.000036279 0.000056457 0.000144555 6 6 0.000029889 0.000044814 -0.000199744 7 6 0.000080921 0.000125186 0.000127576 8 1 -0.000036645 -0.000056269 0.000144590 9 1 -0.000050277 -0.000077740 -0.000039350 10 1 -0.000016518 -0.000025213 -0.000033083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199744 RMS 0.000089001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159417 RMS 0.000051061 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.90D-06 DEPred=-4.65D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 5.98D-03 DXNew= 8.4853D-01 1.7949D-02 Trust test= 1.05D+00 RLast= 5.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01720 0.01720 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11773 0.15377 0.16000 Eigenvalues --- 0.16000 0.16000 0.16188 0.19798 0.22000 Eigenvalues --- 0.33511 0.33653 0.33875 0.33875 0.33875 Eigenvalues --- 0.34674 0.53234 0.60481 0.81843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.58905747D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05680 -0.05680 Iteration 1 RMS(Cart)= 0.00025398 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R2 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 R3 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R4 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R5 2.73907 0.00001 -0.00012 0.00016 0.00004 2.73911 R6 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R7 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R8 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R9 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 A1 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A2 2.12804 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A3 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 A4 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A5 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A6 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A7 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A8 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A9 2.09127 0.00001 -0.00007 0.00007 0.00000 2.09128 A10 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A11 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A12 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D9 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.540730D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0979 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.1055 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.335 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.1055 -DE/DX = -0.0002 ! ! R8 R(7,9) 1.0979 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.1583 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.928 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9137 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 119.8212 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.6619 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5169 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.6619 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.5169 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8212 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.928 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1583 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9137 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0004 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -180.0002 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9996 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -0.0003 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -180.0006 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -0.0001 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0001 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529677 0.836921 -2.126990 2 6 0 1.950354 1.491775 -3.211611 3 1 0 1.744029 1.170551 -1.103452 4 1 0 0.937541 -0.084798 -2.198517 5 1 0 1.702406 1.105848 -4.217458 6 6 0 2.733785 2.711265 -3.211567 7 6 0 3.154461 3.366044 -2.126900 8 1 0 2.981744 3.097257 -4.217388 9 1 0 3.746605 4.287762 -2.198362 10 1 0 2.940107 3.032342 -1.103386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.097673 2.142449 0.000000 4 H 1.097865 2.130195 1.850809 0.000000 5 H 2.114761 1.105508 3.114957 2.465518 0.000000 6 C 2.477772 1.449455 2.792413 3.474296 2.157064 7 C 3.006058 2.477772 2.803026 4.102216 3.404025 8 H 3.404025 2.157064 3.865324 4.287199 2.366942 9 H 4.102216 3.474296 3.863437 5.197127 4.287199 10 H 2.803025 2.792413 2.212887 3.863437 3.865324 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114761 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503029 -0.509754 0.000000 2 6 0 -0.724728 0.574890 -0.000001 3 1 0 -1.106443 -1.533280 0.000003 4 1 0 -2.598563 -0.438259 -0.000003 5 1 0 -1.183471 1.580724 -0.000004 6 6 0 0.724728 0.574890 0.000003 7 6 0 1.503029 -0.509754 0.000000 8 1 0 1.183471 1.580724 -0.000003 9 1 0 2.598563 -0.438259 -0.000006 10 1 0 1.106443 -1.533280 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807816 5.8953304 4.5924823 ********************************************************************** 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 -- -1.32732 -1.12529 -0.88830 -0.70104 -0.61962 Alpha occ. eigenvalues -- -0.55140 -0.51389 -0.44829 -0.44172 -0.43751 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01709 0.08503 0.14486 0.14516 0.15730 Alpha virt. eigenvalues -- 0.16931 0.18712 0.18929 0.20814 0.21074 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207999 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136285 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888044 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887345 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136285 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207999 0.000000 0.000000 0.000000 8 H 0.000000 0.880327 0.000000 0.000000 9 H 0.000000 0.000000 0.887345 0.000000 10 H 0.000000 0.000000 0.000000 0.888044 Mulliken atomic charges: 1 1 C -0.207999 2 C -0.136285 3 H 0.111956 4 H 0.112655 5 H 0.119673 6 C -0.136285 7 C -0.207999 8 H 0.119673 9 H 0.112655 10 H 0.111956 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016613 2 C -0.016613 6 C -0.016613 7 C 0.016613 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= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000650250545D+01 E-N=-1.117201769994D+02 KE=-1.339883418629D+01 1|1|UNPC-CHWS-LAP60|FOpt|RAM1|ZDO|C4H6|JT2010|01-Nov-2012|0||# opt am1 geom=connectivity||Title Card Required||0,1|C,1.5296772771,0.83692069 44,-2.1269895629|C,1.9503540729,1.491775318,-3.2116105962|H,1.74402890 6,1.1705513351,-1.1034518601|H,0.9375407544,-0.0847976524,-2.198517356 6|H,1.7024064331,1.1058477454,-4.2174581852|C,2.7337854959,2.711265303 8,-3.2115673219|C,3.1544607071,3.3660442223,-2.1268999644|H,2.98174425 88,3.0972571761,-4.2173875899|H,3.7466052994,4.2877623495,-2.198362295 2|H,2.9401066353,3.0323423378,-1.1033858977||Version=EM64W-G09RevC.01| State=1-A|HF=0.0487973|RMSD=3.882e-009|RMSF=8.900e-005|Dipole=0.000004 4,-0.0000035,0.016302|PG=C01 [X(C4H6)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 16:31:47 2012.