Entering Link 1 = C:\G09W\l1.exe PID= 2376. 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\nht10\Desktop\module 3\diels-alder\hxdn_anti.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- cis btdn -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.54271 0.20809 -1.13912 C -2.17849 0.77916 0.03468 H -2.25176 0.65733 -2.06563 H -3.12122 -0.69203 -1.13937 H -2.46945 0.32992 0.9612 C -1.34586 2.07466 0.03505 C -0.97736 2.64364 -1.13843 H -1.0583 2.52555 0.96182 H -0.39885 3.54376 -1.13817 H -1.26493 2.19275 -2.0652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3552 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(2,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,7,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 179.9999 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -180.0 estimate D2E/DX2 ! ! D10 D(2,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542708 0.208093 -1.139117 2 6 0 -2.178495 0.779159 0.034679 3 1 0 -2.251757 0.657328 -2.065635 4 1 0 -3.121224 -0.692029 -1.139372 5 1 0 -2.469445 0.329923 0.961197 6 6 0 -1.345865 2.074662 0.035047 7 6 0 -0.977363 2.643638 -1.138427 8 1 0 -1.058301 2.525549 0.961819 9 1 0 -0.398848 3.543760 -1.138172 10 1 0 -1.264929 2.192751 -2.065200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 2.509019 1.540000 2.691159 3.490808 2.272510 7 C 2.895200 2.509019 2.535590 3.965200 3.462370 8 H 3.462370 2.272510 3.752342 4.361590 2.610000 9 H 3.965200 3.490808 3.553160 5.035200 4.361590 10 H 2.535590 2.691159 1.825200 3.553160 3.752342 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 1.070000 2.105120 0.000000 9 H 2.105120 1.070000 2.425200 0.000000 10 H 2.105120 1.070000 3.052261 1.853294 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 -0.547698 2 6 0 0.000000 -0.770000 0.625940 3 1 0 0.000000 -0.912600 -1.474345 4 1 0 0.000000 -2.517600 -0.547698 5 1 0 0.000000 -1.305000 1.552587 6 6 0 0.000000 0.770000 0.625940 7 6 0 0.000000 1.447600 -0.547698 8 1 0 0.000000 1.305000 1.552587 9 1 0 0.000000 2.517600 -0.547698 10 1 0 0.000000 0.912600 -1.474345 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204518 6.1325016 4.6432668 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 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 70.1021267966 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) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (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=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.76D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.635356575724E-01 A.U. after 11 cycles Convg = 0.3020D-08 -V/T = 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31388 -1.12239 -0.87859 -0.71345 -0.62594 Alpha occ. eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44344 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07538 0.13920 0.15423 0.16409 Alpha virt. eigenvalues -- 0.17266 0.18747 0.19458 0.20378 0.20880 Alpha virt. eigenvalues -- 0.21778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138881 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.884894 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885508 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872564 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138881 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 4.218153 0.000000 0.000000 0.000000 8 H 0.000000 0.872564 0.000000 0.000000 9 H 0.000000 0.000000 0.885508 0.000000 10 H 0.000000 0.000000 0.000000 0.884894 Mulliken atomic charges: 1 1 C -0.218153 2 C -0.138881 3 H 0.115106 4 H 0.114492 5 H 0.127436 6 C -0.138881 7 C -0.218153 8 H 0.127436 9 H 0.114492 10 H 0.115106 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011444 2 C -0.011444 6 C -0.011444 7 C 0.011444 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= 0.0038 Tot= 0.0038 N-N= 7.010212679661D+01 E-N=-1.119049542461D+02 KE=-1.339283482864D+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 0.012671412 0.019884870 0.045341391 2 6 0.030907746 0.047942107 -0.039611420 3 1 0.000046358 -0.000005706 -0.020854153 4 1 -0.010326135 -0.016084073 -0.004680399 5 1 -0.000869462 -0.001278837 0.019818880 6 6 -0.030762966 -0.048012702 -0.039638611 7 6 -0.012837057 -0.019804102 0.045330144 8 1 0.000797048 0.001314146 0.019819615 9 1 0.010343219 0.016075743 -0.004671286 10 1 0.000029838 -0.000031446 -0.020854161 ------------------------------------------------------------------- Cartesian Forces: Max 0.048012702 RMS 0.024016555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059981215 RMS 0.016348077 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.86228101D-02 EMin= 2.36824129D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.12637617 RMS(Int)= 0.00625365 Iteration 2 RMS(Cart)= 0.00876064 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R2 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R3 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R4 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R5 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874 R6 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R7 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R8 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R9 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 A1 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A2 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A3 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 A4 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A5 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A6 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A7 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A8 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A9 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A10 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A11 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A12 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.282246 0.001800 NO RMS Displacement 0.130858 0.001200 NO Predicted change in Energy=-1.556256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567465 0.169635 -1.122719 2 6 0 -2.152423 0.819486 -0.029196 3 1 0 -2.347577 0.507970 -2.138118 4 1 0 -3.156483 -0.746444 -1.019860 5 1 0 -2.402915 0.433441 0.961618 6 6 0 -1.371703 2.034221 -0.028852 7 6 0 -0.952667 2.682125 -1.122007 8 1 0 -1.124832 2.422032 0.962182 9 1 0 -0.364025 3.598388 -1.018629 10 1 0 -1.168844 2.341981 -2.137599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338043 0.000000 3 H 1.092637 2.140719 0.000000 4 H 1.093949 2.107532 1.865043 0.000000 5 H 2.107400 1.092470 3.101126 2.426159 0.000000 6 C 2.470440 1.443988 2.780427 3.449585 2.146375 7 C 2.986667 2.470440 2.775826 4.077049 3.391356 8 H 3.391356 2.146375 3.843254 4.253861 2.363893 9 H 4.077049 3.449585 3.839065 5.164822 4.253861 10 H 2.775826 2.780427 2.180140 3.839065 3.843254 6 7 8 9 10 6 C 0.000000 7 C 1.338043 0.000000 8 H 1.092470 2.107400 0.000000 9 H 2.107532 1.093949 2.426159 0.000000 10 H 2.140719 1.092637 3.101126 1.865043 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 -1.493334 -0.515463 2 6 0 0.000000 -0.721994 0.577879 3 1 0 0.000000 -1.090070 -1.530960 4 1 0 0.000000 -2.582411 -0.412343 5 1 0 0.000000 -1.181947 1.568805 6 6 0 0.000000 0.721994 0.577879 7 6 0 0.000000 1.493334 -0.515463 8 1 0 0.000000 1.181947 1.568805 9 1 0 0.000000 2.582411 -0.412343 10 1 0 0.000000 1.090070 -1.530960 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044803 5.9677711 4.6325148 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 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 70.1509403964 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) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=4.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.493878245737E-01 A.U. after 10 cycles Convg = 0.9159D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000962610 0.001527217 0.007900884 2 6 -0.000646728 -0.001041731 -0.009514749 3 1 -0.000332919 -0.000528436 -0.002800258 4 1 -0.001815467 -0.002837440 -0.003408576 5 1 -0.001997265 -0.003078379 0.007821011 6 6 0.000681491 0.001024781 -0.009514163 7 6 -0.000991476 -0.001513142 0.007900022 8 1 0.001968686 0.003092314 0.007822760 9 1 0.001827918 0.002831369 -0.003406970 10 1 0.000343150 0.000523448 -0.002799960 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514749 RMS 0.004191638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008639015 RMS 0.003002065 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= -1.41D-02 DEPred=-1.56D-02 R= 9.09D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01514 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15409 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16544 0.22000 0.22023 Eigenvalues --- 0.33248 0.35067 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38494 0.53930 0.54305 RFO step: Lambda=-1.09518361D-03 EMin= 2.36824129D-03 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.01992406 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.12D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R2 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R3 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R4 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R5 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778 R6 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R7 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R8 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R9 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 A1 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A2 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A3 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 A4 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A5 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A6 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A7 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A8 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A9 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A10 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A11 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A12 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.008639 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.041612 0.001800 NO RMS Displacement 0.019877 0.001200 NO Predicted change in Energy=-5.610425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576526 0.155556 -1.117393 2 6 0 -2.155138 0.815247 -0.033151 3 1 0 -2.361723 0.485950 -2.141054 4 1 0 -3.169089 -0.766094 -1.029597 5 1 0 -2.405036 0.430182 0.972902 6 6 0 -1.368973 2.038454 -0.032804 7 6 0 -0.943625 2.696213 -1.116673 8 1 0 -1.122752 2.425310 0.973467 9 1 0 -0.351384 3.618020 -1.028355 10 1 0 -1.154687 2.363995 -2.140522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337289 0.000000 3 H 1.096897 2.143448 0.000000 4 H 1.099217 2.126414 1.858706 0.000000 5 H 2.115222 1.105833 3.114757 2.454558 0.000000 6 C 2.485925 1.454060 2.800096 3.478433 2.161344 7 C 3.020150 2.485925 2.818798 4.116776 3.411296 8 H 3.411296 2.161344 3.872520 4.287753 2.371664 9 H 4.116776 3.478433 3.884511 5.211518 4.287753 10 H 2.818798 2.800096 2.232485 3.884511 3.872520 6 7 8 9 10 6 C 0.000000 7 C 1.337289 0.000000 8 H 1.105833 2.115222 0.000000 9 H 2.126414 1.099217 2.454558 0.000000 10 H 2.143448 1.096897 3.114757 1.858706 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 -1.510075 -0.510591 2 6 0 0.000000 -0.727030 0.573466 3 1 0 0.000000 -1.116243 -1.534348 4 1 0 0.000000 -2.605759 -0.422534 5 1 0 0.000000 -1.185832 1.579631 6 6 0 0.000000 0.727030 0.573466 7 6 0 0.000000 1.510075 -0.510591 8 1 0 0.000000 1.185832 1.579631 9 1 0 0.000000 2.605759 -0.422534 10 1 0 0.000000 1.116243 -1.534348 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198343 5.8462013 4.5644934 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 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 69.9308057668 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) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=5.92D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488720674567E-01 A.U. after 9 cycles Convg = 0.6279D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000925333 0.001454436 0.003936303 2 6 0.001504836 0.002333115 -0.002211449 3 1 -0.000206607 -0.000322199 -0.000198758 4 1 0.000507643 0.000785611 -0.001135815 5 1 0.000290641 0.000450770 -0.000388949 6 6 -0.001496754 -0.002337056 -0.002212772 7 6 -0.000939713 -0.001447424 0.003935481 8 1 -0.000289220 -0.000451463 -0.000389205 9 1 -0.000503493 -0.000787635 -0.001136261 10 1 0.000207332 0.000321845 -0.000198576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936303 RMS 0.001502320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005589083 RMS 0.001427872 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= -5.16D-04 DEPred=-5.61D-04 R= 9.19D-01 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0963D-01 Trust test= 9.19D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11517 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16524 0.22000 0.24217 Eigenvalues --- 0.31171 0.36992 0.37230 0.37230 0.37230 Eigenvalues --- 0.37825 0.42626 0.53930 0.61155 RFO step: Lambda=-1.84522982D-04 EMin= 2.36824129D-03 Quartic linear search produced a step of -0.06278. Iteration 1 RMS(Cart)= 0.01199576 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.00D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R2 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R3 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R4 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R5 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313 R6 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R7 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R8 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R9 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 A1 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A2 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A3 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 A4 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A5 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A6 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A7 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A8 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A9 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A10 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A11 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A12 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005589 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.026728 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-9.505954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571334 0.163645 -1.114539 2 6 0 -2.153049 0.818508 -0.030341 3 1 0 -2.353756 0.498362 -2.137106 4 1 0 -3.164291 -0.758682 -1.043737 5 1 0 -2.403185 0.433078 0.977439 6 6 0 -1.371073 2.035197 -0.029996 7 6 0 -0.948827 2.688129 -1.113824 8 1 0 -1.124619 2.422423 0.978002 9 1 0 -0.356130 3.610582 -1.042499 10 1 0 -1.162669 2.351591 -2.136580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333902 0.000000 3 H 1.097733 2.140382 0.000000 4 H 1.098771 2.130049 1.852723 0.000000 5 H 2.115949 1.107585 3.115621 2.466723 0.000000 6 C 2.473776 1.446313 2.787013 3.471176 2.155682 7 C 3.000924 2.473776 2.795713 4.098011 3.402028 8 H 3.402028 2.155682 3.862213 4.285687 2.364788 9 H 4.098011 3.471176 3.856759 5.193866 4.285687 10 H 2.795713 2.787013 2.202985 3.856759 3.862213 6 7 8 9 10 6 C 0.000000 7 C 1.333902 0.000000 8 H 1.107585 2.115949 0.000000 9 H 2.130049 1.098771 2.466723 0.000000 10 H 2.140382 1.097733 3.115621 1.852723 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 -1.500462 -0.509627 2 6 0 0.000000 -0.723156 0.574389 3 1 0 -0.000001 -1.101493 -1.532290 4 1 0 0.000000 -2.596933 -0.438562 5 1 0 0.000000 -1.182394 1.582280 6 6 0 0.000000 0.723156 0.574389 7 6 0 0.000000 1.500462 -0.509627 8 1 0 0.000000 1.182394 1.582280 9 1 0 0.000000 2.596933 -0.438562 10 1 0 0.000001 1.101493 -1.532290 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914517 5.9149183 4.6048841 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 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 70.0372546724 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) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=3.48D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488204752343E-01 A.U. after 9 cycles Convg = 0.4486D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995860 -0.001554317 -0.001297737 2 6 -0.001316732 -0.002038199 0.002812583 3 1 -0.000136447 -0.000212600 -0.000079126 4 1 0.000383364 0.000595986 -0.000131795 5 1 0.000227617 0.000349279 -0.001304737 6 6 0.001306453 0.002043210 0.002813740 7 6 0.001000600 0.001552005 -0.001296856 8 1 -0.000222850 -0.000351603 -0.001304935 9 1 -0.000382882 -0.000596221 -0.000132132 10 1 0.000136735 0.000212459 -0.000079006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813740 RMS 0.001193208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003399588 RMS 0.000886321 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= -5.16D-05 DEPred=-9.51D-05 R= 5.43D-01 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9976D-02 Trust test= 5.43D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10209 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16495 0.22000 0.23309 Eigenvalues --- 0.36373 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.40396 0.42630 0.53930 0.75446 RFO step: Lambda=-1.57721729D-05 EMin= 2.36824129D-03 Quartic linear search produced a step of -0.31328. Iteration 1 RMS(Cart)= 0.00360077 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R2 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R3 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R4 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R5 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877 R6 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R7 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R8 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R9 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 A1 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A2 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A3 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 A4 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A5 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A6 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A7 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A8 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A9 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A10 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A11 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A12 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.009343 0.001800 NO RMS Displacement 0.003601 0.001200 NO Predicted change in Energy=-2.167326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573126 0.160857 -1.114459 2 6 0 -2.153856 0.817253 -0.030179 3 1 0 -2.356931 0.493417 -2.137860 4 1 0 -3.165506 -0.760565 -1.041755 5 1 0 -2.403548 0.432508 0.975965 6 6 0 -1.370267 2.036452 -0.029833 7 6 0 -0.947036 2.690917 -1.113742 8 1 0 -1.124251 2.422990 0.976529 9 1 0 -0.354922 3.612469 -1.040516 10 1 0 -1.159491 2.356533 -2.137332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335031 0.000000 3 H 1.097581 2.142062 0.000000 4 H 1.097825 2.129844 1.851407 0.000000 5 H 2.114811 1.105758 3.114770 2.464792 0.000000 6 C 2.478132 1.449296 2.792533 3.474216 2.156835 7 C 3.007552 2.478132 2.804572 4.103598 3.404220 8 H 3.404220 2.156835 3.865510 4.286632 2.366140 9 H 4.103598 3.474216 3.865318 5.198347 4.286632 10 H 2.804572 2.792533 2.214738 3.865318 3.865510 6 7 8 9 10 6 C 0.000000 7 C 1.335031 0.000000 8 H 1.105758 2.114811 0.000000 9 H 2.129844 1.097825 2.464792 0.000000 10 H 2.142062 1.097581 3.114770 1.851407 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 -1.503776 -0.509627 2 6 0 0.000000 -0.724648 0.574470 3 1 0 0.000000 -1.107369 -1.533124 4 1 0 0.000000 -2.599173 -0.436662 5 1 0 0.000000 -1.183070 1.580726 6 6 0 0.000000 0.724648 0.574470 7 6 0 0.000000 1.503776 -0.509627 8 1 0 0.000000 1.183070 1.580726 9 1 0 0.000000 2.599173 -0.436662 10 1 0 0.000000 1.107369 -1.533124 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964930 5.8912254 4.5907569 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 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 70.0038918220 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) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (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=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=1.22D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977118988E-01 A.U. after 8 cycles Convg = 0.7826D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000721 0.000001178 0.000013933 2 6 -0.000122105 -0.000188713 0.000344291 3 1 -0.000012983 -0.000020363 -0.000044419 4 1 0.000039266 0.000060938 -0.000042381 5 1 0.000061645 0.000094900 -0.000271439 6 6 0.000120847 0.000189327 0.000344398 7 6 -0.000000772 -0.000001154 0.000013932 8 1 -0.000060653 -0.000095384 -0.000271493 9 1 -0.000039111 -0.000061014 -0.000042415 10 1 0.000013145 0.000020284 -0.000044407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344398 RMS 0.000133003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293926 RMS 0.000089330 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= -2.28D-05 DEPred=-2.17D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 9.02D-03 DXNew= 8.4853D-01 2.7057D-02 Trust test= 1.05D+00 RLast= 9.02D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10115 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16650 0.22000 0.24622 Eigenvalues --- 0.35882 0.36929 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.43031 0.53930 0.76858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.95894804D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05935 -0.05935 Iteration 1 RMS(Cart)= 0.00088900 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.33D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R2 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R3 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R4 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R5 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909 R6 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R7 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R8 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R9 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 A1 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A2 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A3 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 A4 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A5 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A6 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A7 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A8 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A9 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A10 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A11 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A12 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.001839 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.807174D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572784 0.161389 -1.114379 2 6 0 -2.153902 0.817183 -0.029535 3 1 0 -2.356325 0.494363 -2.137650 4 1 0 -3.165127 -0.759979 -1.042728 5 1 0 -2.403704 0.432264 0.976005 6 6 0 -1.370223 2.036524 -0.029189 7 6 0 -0.947378 2.690385 -1.113663 8 1 0 -1.124095 2.423234 0.976569 9 1 0 -0.355297 3.611882 -1.041489 10 1 0 -1.160098 2.355588 -2.137122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097638 2.142274 0.000000 4 H 1.097690 2.129925 1.851051 0.000000 5 H 2.114632 1.105294 3.114634 2.465054 0.000000 6 C 2.477886 1.449464 2.792179 3.474100 2.156884 7 C 3.006288 2.477886 2.802890 4.102251 3.403925 8 H 3.403925 2.156884 3.864879 4.286750 2.366720 9 H 4.102251 3.474100 3.863237 5.196953 4.286750 10 H 2.802890 2.792179 2.212491 3.863237 3.864879 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105294 2.114632 0.000000 9 H 2.129925 1.097690 2.465054 0.000000 10 H 2.142274 1.097638 3.114634 1.851051 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 -1.503144 -0.509788 2 6 0 0.000000 -0.724732 0.574873 3 1 0 -0.000001 -1.106245 -1.533155 4 1 0 0.000000 -2.598476 -0.437876 5 1 0 0.000001 -1.183360 1.580524 6 6 0 0.000000 0.724732 0.574873 7 6 0 0.000000 1.503144 -0.509788 8 1 0 -0.000001 1.183360 1.580524 9 1 0 0.000000 2.598476 -0.437876 10 1 0 0.000001 1.106245 -1.533155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 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 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 70.0073641357 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) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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=879868. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=4.46D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971853441E-01 A.U. after 8 cycles Convg = 0.2471D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025311 0.000039357 -0.000006889 2 6 -0.000016798 -0.000026026 0.000025281 3 1 -0.000003849 -0.000005999 -0.000002011 4 1 -0.000010613 -0.000016520 -0.000001356 5 1 0.000004402 0.000006791 -0.000015026 6 6 0.000016705 0.000026071 0.000025296 7 6 -0.000025286 -0.000039369 -0.000006911 8 1 -0.000004347 -0.000006817 -0.000015030 9 1 0.000010618 0.000016517 -0.000001347 10 1 0.000003857 0.000005996 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039369 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030096 RMS 0.000011462 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= -5.27D-07 DEPred=-4.81D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.99D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10174 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22678 Eigenvalues --- 0.35749 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.39121 0.43319 0.53930 0.76611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.99376117D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016183 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R2 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R3 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R4 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R5 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R6 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R7 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R8 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R9 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 A1 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A2 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A3 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 A4 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A5 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A6 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A7 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A8 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A9 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A10 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A11 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A12 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.691104D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.1366 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.909 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9544 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.8193 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.6653 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5154 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.6653 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.5154 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.909 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1366 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -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) -0.0001 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 179.9999 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 179.9999 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -0.0001 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572784 0.161389 -1.114379 2 6 0 -2.153902 0.817183 -0.029535 3 1 0 -2.356325 0.494363 -2.137650 4 1 0 -3.165127 -0.759979 -1.042728 5 1 0 -2.403704 0.432264 0.976005 6 6 0 -1.370223 2.036524 -0.029189 7 6 0 -0.947378 2.690385 -1.113663 8 1 0 -1.124095 2.423234 0.976569 9 1 0 -0.355297 3.611882 -1.041489 10 1 0 -1.160098 2.355588 -2.137122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097638 2.142274 0.000000 4 H 1.097690 2.129925 1.851051 0.000000 5 H 2.114632 1.105294 3.114634 2.465054 0.000000 6 C 2.477886 1.449464 2.792179 3.474100 2.156884 7 C 3.006288 2.477886 2.802890 4.102251 3.403925 8 H 3.403925 2.156884 3.864879 4.286750 2.366720 9 H 4.102251 3.474100 3.863237 5.196953 4.286750 10 H 2.802890 2.792179 2.212491 3.863237 3.864879 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105294 2.114632 0.000000 9 H 2.129925 1.097690 2.465054 0.000000 10 H 2.142274 1.097638 3.114634 1.851051 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 -1.503144 -0.509788 2 6 0 0.000000 -0.724732 0.574873 3 1 0 -0.000001 -1.106245 -1.533155 4 1 0 0.000000 -2.598476 -0.437876 5 1 0 0.000001 -1.183360 1.580524 6 6 0 0.000000 0.724732 0.574873 7 6 0 0.000000 1.503144 -0.509788 8 1 0 -0.000001 1.183360 1.580524 9 1 0 0.000000 2.598476 -0.437876 10 1 0 0.000001 1.106245 -1.533155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207979 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136325 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888025 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887322 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880349 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 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 4.207979 0.000000 0.000000 0.000000 8 H 0.000000 0.880349 0.000000 0.000000 9 H 0.000000 0.000000 0.887322 0.000000 10 H 0.000000 0.000000 0.000000 0.888025 Mulliken atomic charges: 1 1 C -0.207979 2 C -0.136325 3 H 0.111975 4 H 0.112678 5 H 0.119651 6 C -0.136325 7 C -0.207979 8 H 0.119651 9 H 0.112678 10 H 0.111975 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 2 C -0.016674 6 C -0.016674 7 C 0.016674 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= -0.0414 Tot= 0.0414 N-N= 7.000736413565D+01 E-N=-1.117213006949D+02 KE=-1.339903652541D+01 1|1|UNPC-CHWS-LAP80|FOpt|RAM1|ZDO|C4H6|NHT10|01-Nov-2012|0||# opt freq am1 geom=connectivity||cis btdn||0,1|C,-2.5727842102,0.1613891801,-1. 1143791703|C,-2.153902011,0.8171830475,-0.0295347073|H,-2.3563248538,0 .4943634118,-2.1376496597|H,-3.1651271378,-0.7599794039,-1.0427282228| H,-2.4037042246,0.4322641499,0.9760050458|C,-1.3702228401,2.0365236309 ,-0.0291891837|C,-0.9473775671,2.6903851194,-1.1136625266|H,-1.1240950 181,2.4232341471,0.9765692219|H,-0.3552973882,3.6118818186,-1.04148936 77|H,-1.160097802,2.355587707,-2.1371222379||Version=EM64W-G09RevC.01| State=1-A|HF=0.0487972|RMSD=2.471e-009|RMSF=1.745e-005|Dipole=0.000029 8,-0.0000145,-0.0162964|PG=C02 [X(C4H6)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 13:36:03 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\nht10\Desktop\module 3\diels-alder\hxdn_anti.chk -------- cis btdn -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5727842102,0.1613891801,-1.1143791703 C,0,-2.153902011,0.8171830475,-0.0295347073 H,0,-2.3563248538,0.4943634118,-2.1376496597 H,0,-3.1651271378,-0.7599794039,-1.0427282228 H,0,-2.4037042246,0.4322641499,0.9760050458 C,0,-1.3702228401,2.0365236309,-0.0291891837 C,0,-0.9473775671,2.6903851194,-1.1136625266 H,0,-1.1240950181,2.4232341471,0.9765692219 H,0,-0.3552973882,3.6118818186,-1.0414893677 H,0,-1.160097802,2.355587707,-2.1371222379 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.1053 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3351 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1053 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.1366 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.909 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.9544 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.8193 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.6653 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5154 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 125.6653 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 114.5154 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8193 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.909 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.1366 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.9544 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) 179.9999 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) -180.0 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572784 0.161389 -1.114379 2 6 0 -2.153902 0.817183 -0.029535 3 1 0 -2.356325 0.494363 -2.137650 4 1 0 -3.165127 -0.759979 -1.042728 5 1 0 -2.403704 0.432264 0.976005 6 6 0 -1.370223 2.036524 -0.029189 7 6 0 -0.947378 2.690385 -1.113663 8 1 0 -1.124095 2.423234 0.976569 9 1 0 -0.355297 3.611882 -1.041489 10 1 0 -1.160098 2.355588 -2.137122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097638 2.142274 0.000000 4 H 1.097690 2.129925 1.851051 0.000000 5 H 2.114632 1.105294 3.114634 2.465054 0.000000 6 C 2.477886 1.449464 2.792179 3.474100 2.156884 7 C 3.006288 2.477886 2.802890 4.102251 3.403925 8 H 3.403925 2.156884 3.864879 4.286750 2.366720 9 H 4.102251 3.474100 3.863237 5.196953 4.286750 10 H 2.802890 2.792179 2.212491 3.863237 3.864879 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105294 2.114632 0.000000 9 H 2.129925 1.097690 2.465054 0.000000 10 H 2.142274 1.097638 3.114634 1.851051 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 -1.503144 -0.509788 2 6 0 0.000000 -0.724732 0.574873 3 1 0 -0.000001 -1.106245 -1.533155 4 1 0 0.000000 -2.598476 -0.437876 5 1 0 0.000001 -1.183360 1.580524 6 6 0 0.000000 0.724732 0.574873 7 6 0 0.000000 1.503144 -0.509788 8 1 0 -0.000001 1.183360 1.580524 9 1 0 0.000000 2.598476 -0.437876 10 1 0 0.000001 1.106245 -1.533155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 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 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 70.0073641357 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 checkpoint file: \\ic.ac.uk\homes\nht10\Desktop\module 3\diels-alder\hxdn_anti.chk 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) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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=879868. SCF Done: E(RAM1) = 0.487971853441E-01 A.U. after 2 cycles Convg = 0.3381D-09 -V/T = 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=801811. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 18 RMS=4.01D-01 Max=3.65D+00 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.38D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 18 RMS=5.12D-03 Max=2.24D-02 LinEq1: Iter= 3 NonCon= 18 RMS=4.06D-04 Max=2.29D-03 LinEq1: Iter= 4 NonCon= 18 RMS=4.02D-05 Max=1.90D-04 LinEq1: Iter= 5 NonCon= 18 RMS=3.75D-06 Max=2.24D-05 LinEq1: Iter= 6 NonCon= 17 RMS=4.97D-07 Max=2.00D-06 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207979 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136325 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888025 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887322 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880349 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 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 4.207979 0.000000 0.000000 0.000000 8 H 0.000000 0.880349 0.000000 0.000000 9 H 0.000000 0.000000 0.887322 0.000000 10 H 0.000000 0.000000 0.000000 0.888025 Mulliken atomic charges: 1 1 C -0.207979 2 C -0.136325 3 H 0.111975 4 H 0.112678 5 H 0.119651 6 C -0.136325 7 C -0.207979 8 H 0.119651 9 H 0.112678 10 H 0.111975 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 2 C -0.016674 6 C -0.016674 7 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.194296 2 C -0.085600 3 H 0.082118 4 H 0.104455 5 H 0.093322 6 C -0.085600 7 C -0.194296 8 H 0.093322 9 H 0.104455 10 H 0.082118 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007723 2 C 0.007723 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.007723 7 C -0.007723 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000736413565D+01 E-N=-1.117213006962D+02 KE=-1.339903652505D+01 Exact polarizability: 6.766 0.000 55.393 0.000 0.000 43.663 Approx polarizability: 4.951 0.000 34.902 0.000 0.000 33.698 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -39.4293 -0.3439 -0.2361 -0.1031 -0.0005 0.9266 Low frequencies --- 2.5947 312.4391 485.2250 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- -39.4289 312.4391 485.2250 Red. masses -- 1.4870 2.6015 1.1394 Frc consts -- 0.0014 0.1496 0.1581 IR Inten -- 0.0000 0.0339 7.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 -0.08 0.04 0.00 0.00 2 6 -0.12 0.00 0.00 0.00 0.00 0.10 -0.07 0.00 0.00 3 1 0.47 0.00 0.00 0.00 0.48 0.02 -0.38 0.00 0.00 4 1 -0.12 0.00 0.00 0.00 0.22 -0.36 0.55 0.00 0.00 5 1 -0.49 0.00 0.00 0.00 -0.12 0.04 0.22 0.00 0.00 6 6 0.12 0.00 0.00 0.00 0.00 0.10 -0.07 0.00 0.00 7 6 -0.08 0.00 0.00 0.00 -0.24 -0.08 0.04 0.00 0.00 8 1 0.49 0.00 0.00 0.00 0.12 0.04 0.22 0.00 0.00 9 1 0.12 0.00 0.00 0.00 -0.22 -0.36 0.55 0.00 0.00 10 1 -0.47 0.00 0.00 0.00 -0.48 0.02 -0.38 0.00 0.00 4 5 6 B A B Frequencies -- 587.7411 695.3786 942.6497 Red. masses -- 2.1427 1.3095 1.1497 Frc consts -- 0.4361 0.3731 0.6019 IR Inten -- 0.2945 0.0000 39.9591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 -0.11 0.18 0.12 0.00 0.00 0.08 0.00 0.00 3 1 0.00 0.48 0.20 0.39 0.00 0.00 -0.27 0.00 0.00 4 1 0.00 0.06 -0.36 -0.56 0.00 0.00 0.19 0.00 0.00 5 1 0.00 -0.02 0.20 0.14 0.00 0.00 -0.62 0.00 0.00 6 6 0.00 -0.11 -0.18 -0.12 0.00 0.00 0.08 0.00 0.00 7 6 0.00 0.07 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 8 1 0.00 -0.02 -0.20 -0.14 0.00 0.00 -0.62 0.00 0.00 9 1 0.00 0.06 0.36 0.56 0.00 0.00 0.19 0.00 0.00 10 1 0.00 0.48 -0.20 -0.39 0.00 0.00 -0.27 0.00 0.00 7 8 9 A A A Frequencies -- 958.8017 997.5611 1051.0641 Red. masses -- 1.3904 1.4270 1.3836 Frc consts -- 0.7531 0.8367 0.9006 IR Inten -- 0.0232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.02 -0.01 0.00 0.00 0.12 0.00 0.00 2 6 0.00 0.06 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 3 1 0.00 -0.36 -0.18 -0.23 0.00 0.00 -0.50 0.00 0.00 4 1 0.00 0.13 0.54 0.02 0.00 0.00 -0.48 0.00 0.00 5 1 0.00 -0.07 -0.06 -0.65 0.00 0.00 0.02 0.00 0.00 6 6 0.00 -0.06 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 7 6 0.00 -0.12 -0.02 0.01 0.00 0.00 -0.12 0.00 0.00 8 1 0.00 0.07 -0.06 0.65 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 -0.13 0.54 -0.02 0.00 0.00 0.48 0.00 0.00 10 1 0.00 0.36 -0.18 0.23 0.00 0.00 0.50 0.00 0.00 10 11 12 B B A Frequencies -- 1054.9184 1085.6083 1187.8818 Red. masses -- 1.3389 1.6557 1.4583 Frc consts -- 0.8779 1.1497 1.2124 IR Inten -- 91.9502 2.8763 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.12 -0.03 0.00 0.04 0.05 2 6 -0.03 0.00 0.00 0.00 -0.08 0.09 0.00 0.10 -0.08 3 1 -0.50 0.00 0.00 0.00 -0.35 -0.19 0.00 0.21 0.11 4 1 -0.48 0.00 0.00 0.00 0.13 0.48 0.00 0.05 0.04 5 1 -0.02 0.00 0.00 0.00 -0.25 0.00 0.00 0.62 0.17 6 6 -0.03 0.00 0.00 0.00 -0.08 -0.09 0.00 -0.10 -0.08 7 6 0.12 0.00 0.00 0.00 0.12 0.03 0.00 -0.04 0.05 8 1 -0.02 0.00 0.00 0.00 -0.25 0.00 0.00 -0.62 0.17 9 1 -0.48 0.00 0.00 0.00 0.13 -0.48 0.00 -0.05 0.04 10 1 -0.50 0.00 0.00 0.00 -0.35 0.19 0.00 -0.21 0.11 13 14 15 B A B Frequencies -- 1289.4013 1357.5872 1401.8056 Red. masses -- 1.1414 1.4155 1.0915 Frc consts -- 1.1181 1.5370 1.2637 IR Inten -- 0.0492 0.0004 0.9390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 2 6 0.00 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 3 1 0.00 -0.17 -0.13 0.00 -0.37 -0.21 0.00 0.45 0.16 4 1 0.00 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 5 1 0.00 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 6 6 0.00 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 7 6 0.00 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 8 1 0.00 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 9 1 0.00 0.00 0.04 0.00 0.02 -0.14 0.00 0.02 -0.50 10 1 0.00 -0.17 0.13 0.00 0.37 -0.21 0.00 0.45 -0.16 16 17 18 A B A Frequencies -- 1451.3451 1836.4210 1867.0331 Red. masses -- 1.3882 7.6699 9.5411 Frc consts -- 1.7228 15.2399 19.5953 IR Inten -- 4.1907 0.9008 0.4527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 0.22 0.29 2 6 0.00 0.10 -0.02 0.00 0.25 0.33 0.00 -0.42 -0.29 3 1 0.00 -0.42 -0.12 0.00 0.16 -0.16 0.00 -0.16 0.16 4 1 0.00 -0.01 -0.52 0.00 -0.20 0.10 0.00 0.20 -0.01 5 1 0.00 -0.09 -0.09 0.00 -0.30 0.06 0.00 0.01 -0.15 6 6 0.00 -0.10 -0.02 0.00 0.25 -0.33 0.00 0.42 -0.29 7 6 0.00 -0.04 0.08 0.00 -0.22 0.30 0.00 -0.22 0.29 8 1 0.00 0.09 -0.09 0.00 -0.30 -0.06 0.00 -0.01 -0.15 9 1 0.00 0.01 -0.52 0.00 -0.20 -0.10 0.00 -0.20 -0.01 10 1 0.00 0.42 -0.12 0.00 0.16 0.16 0.00 0.16 0.16 19 20 21 B A B Frequencies -- 3141.0978 3149.2411 3178.3869 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2514 6.3141 6.5675 IR Inten -- 0.1741 15.7399 9.3061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.05 0.04 2 6 0.00 -0.02 0.05 0.00 0.02 -0.05 0.00 -0.01 0.02 3 1 0.00 -0.06 0.17 0.00 0.08 -0.22 0.00 0.15 -0.44 4 1 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 0.47 -0.01 5 1 0.00 0.27 -0.61 0.00 -0.26 0.57 0.00 0.09 -0.21 6 6 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.00 -0.01 -0.02 7 6 0.00 0.01 0.01 0.00 0.02 0.02 0.00 -0.05 -0.04 8 1 0.00 0.27 0.61 0.00 0.26 0.57 0.00 0.09 0.21 9 1 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 0.47 0.01 10 1 0.00 -0.06 -0.17 0.00 -0.08 -0.22 0.00 0.15 0.44 22 23 24 A B A Frequencies -- 3180.2756 3214.3743 3215.9506 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5790 6.4169 6.4179 IR Inten -- 19.3336 41.4443 17.7863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.04 0.00 -0.03 -0.04 0.00 0.03 0.04 2 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.15 -0.43 0.00 -0.19 0.45 0.00 0.19 -0.45 4 1 0.00 0.44 -0.01 0.00 0.50 -0.04 0.00 -0.51 0.04 5 1 0.00 0.13 -0.29 0.00 -0.01 0.03 0.00 0.01 -0.02 6 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.05 0.04 0.00 -0.03 0.04 0.00 -0.03 0.04 8 1 0.00 -0.13 -0.29 0.00 -0.01 -0.03 0.00 -0.01 -0.02 9 1 0.00 -0.44 -0.01 0.00 0.50 0.04 0.00 0.51 0.04 10 1 0.00 -0.15 -0.43 0.00 -0.19 -0.45 0.00 -0.19 -0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.83828 306.15242 392.99070 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99742 0.28291 0.22040 Rotational constants (GHZ): 20.78278 5.89491 4.59233 1 imaginary frequencies ignored. Zero-point vibrational energy 225150.3 (Joules/Mol) 53.81221 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.53 698.13 845.63 1000.49 1356.26 (Kelvin) 1379.50 1435.27 1512.24 1517.79 1561.95 1709.09 1855.16 1953.26 2016.88 2088.16 2642.20 2686.24 4519.33 4531.05 4572.98 4575.70 4624.76 4627.03 Zero-point correction= 0.085755 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.060375 Sum of electronic and zero-point Energies= 0.134552 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.109172 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 63.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.484 Vibrational 54.558 7.740 3.499 Vibration 1 0.701 1.650 1.349 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.169708D-27 -27.770299 -63.943476 Total V=0 0.472365D+12 11.674278 26.881018 Vib (Bot) 0.593960D-39 -39.226243 -90.321762 Vib (Bot) 1 0.604356D+00 -0.218707 -0.503591 Vib (Bot) 2 0.343130D+00 -0.464541 -1.069645 Vib (Bot) 3 0.257255D+00 -0.589637 -1.357689 Vib (V=0) 0.165323D+01 0.218334 0.502732 Vib (V=0) 1 0.128438D+01 0.108692 0.250273 Vib (V=0) 2 0.110641D+01 0.043918 0.101125 Vib (V=0) 3 0.106230D+01 0.026247 0.060435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182950D+05 4.262332 9.814382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025311 0.000039358 -0.000006889 2 6 -0.000016797 -0.000026027 0.000025281 3 1 -0.000003850 -0.000005999 -0.000002011 4 1 -0.000010613 -0.000016520 -0.000001356 5 1 0.000004402 0.000006790 -0.000015026 6 6 0.000016705 0.000026072 0.000025296 7 6 -0.000025286 -0.000039370 -0.000006911 8 1 -0.000004347 -0.000006817 -0.000015030 9 1 0.000010618 0.000016517 -0.000001347 10 1 0.000003857 0.000005996 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039370 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030096 RMS 0.000011462 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00021 0.01985 0.02155 0.02730 0.02791 Eigenvalues --- 0.04942 0.04974 0.09810 0.10007 0.11305 Eigenvalues --- 0.11709 0.12311 0.12547 0.15947 0.20751 Eigenvalues --- 0.35395 0.35415 0.35898 0.36022 0.37613 Eigenvalues --- 0.37629 0.52726 0.81883 0.84177 Eigenvalue 1 is -2.14D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D12 1 0.51759 0.49949 0.49949 0.48139 0.02212 D1 D11 D3 D4 D9 1 0.02212 0.01175 0.01175 -0.00723 -0.00723 Angle between quadratic step and forces= 22.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016340 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R2 2.07424 0.00000 0.00000 -0.00001 -0.00001 2.07423 R3 2.07433 0.00002 0.00000 0.00006 0.00006 2.07440 R4 2.08870 -0.00002 0.00000 -0.00007 -0.00007 2.08863 R5 2.73909 0.00000 0.00000 0.00005 0.00005 2.73914 R6 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R7 2.08870 -0.00002 0.00000 -0.00007 -0.00007 2.08863 R8 2.07433 0.00002 0.00000 0.00006 0.00006 2.07440 R9 2.07424 0.00000 0.00000 -0.00001 -0.00001 2.07423 A1 2.14914 0.00001 0.00000 0.00010 0.00010 2.14924 A2 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12770 A3 2.00633 -0.00001 0.00000 -0.00009 -0.00009 2.00625 A4 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A5 2.19327 -0.00003 0.00000 -0.00016 -0.00016 2.19312 A6 1.99867 0.00001 0.00000 0.00006 0.00006 1.99874 A7 2.19327 -0.00003 0.00000 -0.00016 -0.00016 2.19312 A8 1.99867 0.00001 0.00000 0.00006 0.00006 1.99874 A9 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A10 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12770 A11 2.14914 0.00001 0.00000 0.00010 0.00010 2.14924 A12 2.00633 -0.00001 0.00000 -0.00009 -0.00009 2.00625 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.101299D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.1366 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.909 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9544 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.8193 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.6653 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5154 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.6653 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.5154 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.909 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1366 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -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) -0.0001 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -180.0001 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -180.0001 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -0.0001 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP80|Freq|RAM1|ZDO|C4H6|NHT10|01-Nov-2012|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||cis btdn||0,1|C,- 2.5727842102,0.1613891801,-1.1143791703|C,-2.153902011,0.8171830475,-0 .0295347073|H,-2.3563248538,0.4943634118,-2.1376496597|H,-3.1651271378 ,-0.7599794039,-1.0427282228|H,-2.4037042246,0.4322641499,0.9760050458 |C,-1.3702228401,2.0365236309,-0.0291891837|C,-0.9473775671,2.69038511 94,-1.1136625266|H,-1.1240950181,2.4232341471,0.9765692219|H,-0.355297 3882,3.6118818186,-1.0414893677|H,-1.160097802,2.355587707,-2.13712223 79||Version=EM64W-G09RevC.01|State=1-A|HF=0.0487972|RMSD=3.381e-010|RM SF=1.745e-005|ZeroPoint=0.0857552|Thermal=0.0897756|Dipole=0.0000298,- 0.0000145,-0.0162964|DipoleDeriv=-0.2590329,0.0545582,-0.005945,0.0545 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you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 13:37:06 2012.