Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/Diels Alder/Gau-8628.inp" -scrdir="/Users/tc1309/Desktop/Diels Alder/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 8653. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 5-Feb-2014 ****************************************** %chk=TC_cisbutadiene_opt_am1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(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=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69469 1.56882 0.52679 C 0.11055 1.04108 -0.42697 H -0.59104 2.59659 0.8058 H -1.43412 0.95772 1.00081 H 0.84998 1.65218 -0.901 C -0.03863 -0.43813 -0.82854 C -0.97515 -1.21211 -0.22816 H -1.0788 -2.23988 -0.50718 H -1.61093 -0.79544 0.52487 H 0.59715 -0.85481 -1.58158 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(6,10) 1.07 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 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(2,6,10) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,10) 120.0 estimate D2E/DX2 ! ! A10 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,9) 120.0 estimate D2E/DX2 ! ! A12 A(8,7,9) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0002 estimate D2E/DX2 ! ! D6 D(1,2,6,10) -179.9999 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -179.9998 estimate D2E/DX2 ! ! D8 D(5,2,6,10) 0.0002 estimate D2E/DX2 ! ! D9 D(2,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(2,6,7,9) 0.0001 estimate D2E/DX2 ! ! D11 D(10,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(10,6,7,9) -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 -0.694690 1.568816 0.526787 2 6 0 0.110550 1.041084 -0.426970 3 1 0 -0.591038 2.596585 0.805799 4 1 0 -1.434122 0.957720 1.000815 5 1 0 0.849981 1.652181 -0.900999 6 6 0 -0.038631 -0.438135 -0.828538 7 6 0 -0.975153 -1.212114 -0.228164 8 1 0 -1.078805 -2.239883 -0.507176 9 1 0 -1.610935 -0.795441 0.524873 10 1 0 0.597150 -0.854807 -1.581577 --------------------------------------------------------------------- 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 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 C 2.895200 2.509019 3.965200 2.535590 3.462370 8 H 3.965200 3.490808 5.035200 3.553160 4.361590 9 H 2.535590 2.691159 3.553160 1.825200 3.752342 10 H 3.462370 2.272510 4.361590 3.752342 2.610000 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 2.105120 1.070000 0.000000 9 H 2.105120 1.070000 1.853294 0.000000 10 H 1.070000 2.105120 2.425200 3.052261 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 1.447600 -0.547698 -0.000001 2 6 0 0.770000 0.625940 0.000001 3 1 0 2.517600 -0.547698 0.000000 4 1 0 0.912600 -1.474345 -0.000001 5 1 0 1.305000 1.552587 0.000003 6 6 0 -0.770000 0.625940 -0.000001 7 6 0 -1.447600 -0.547698 0.000000 8 1 0 -2.517600 -0.547698 0.000000 9 1 0 -0.912600 -1.474345 0.000004 10 1 0 -1.305000 1.552587 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1021268104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.635356576817E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0047 ********************************************************************** 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 -- -1.31388 -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 0.885508 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.884894 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 0.885508 0.000000 0.000000 9 H 0.000000 0.000000 0.884894 0.000000 10 H 0.000000 0.000000 0.000000 0.872564 Mulliken charges: 1 1 C -0.218153 2 C -0.138881 3 H 0.114492 4 H 0.115106 5 H 0.127436 6 C -0.138881 7 C -0.218153 8 H 0.114492 9 H 0.115106 10 H 0.127436 Sum of Mulliken 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 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0038 Z= 0.0000 Tot= 0.0038 N-N= 7.010212681041D+01 E-N=-1.119049542703D+02 KE=-1.339283482994D+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 0.031355633 -0.017902559 -0.036168186 2 6 -0.034927962 -0.058938023 0.011364219 3 1 -0.001617998 0.017869670 0.008080194 4 1 -0.015475998 -0.002202476 0.013803655 5 1 0.014855933 0.003559523 -0.012720467 6 6 -0.023878595 0.050624119 0.041107300 7 6 0.035925967 0.027414728 -0.023865710 8 1 -0.005321284 -0.018850738 -0.001888404 9 1 -0.015473084 -0.002173069 0.013811570 10 1 0.014557386 0.000598826 -0.013524172 ------------------------------------------------------------------- Cartesian Forces: Max 0.058938023 RMS 0.024016555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059981214 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=-2.86228103D-02 EMin= 2.36824133D-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)= 0.00000001 Iteration 4 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 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R2 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R3 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 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 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A2 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.336494 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 -0.678084 1.614466 0.527848 2 6 0 0.058493 0.988271 -0.397188 3 1 0 -0.496065 2.671378 0.743560 4 1 0 -1.470683 1.120585 1.095056 5 1 0 0.838351 1.534025 -0.933346 6 6 0 -0.081387 -0.398726 -0.773721 7 6 0 -0.967408 -1.254321 -0.250954 8 1 0 -0.996389 -2.289596 -0.603215 9 1 0 -1.681881 -0.973505 0.526559 10 1 0 0.609361 -0.736570 -1.549749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338043 0.000000 3 H 1.093949 2.107532 0.000000 4 H 1.092637 2.140719 1.865043 0.000000 5 H 2.107400 1.092470 2.426159 3.101126 0.000000 6 C 2.470440 1.443988 3.449585 2.780427 2.146375 7 C 2.986667 2.470440 4.077049 2.775826 3.391356 8 H 4.077049 3.449585 5.164822 3.839065 4.253861 9 H 2.775826 2.780427 3.839065 2.180140 3.843254 10 H 3.391356 2.146375 4.253861 3.843254 2.363893 6 7 8 9 10 6 C 0.000000 7 C 1.338043 0.000000 8 H 2.107532 1.093949 0.000000 9 H 2.140719 1.092637 1.865043 0.000000 10 H 1.092470 2.107400 2.426159 3.101126 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 1.493334 -0.515463 -0.000001 2 6 0 0.721994 0.577879 0.000001 3 1 0 2.582411 -0.412343 0.000000 4 1 0 1.090070 -1.530960 -0.000003 5 1 0 1.181947 1.568805 0.000003 6 6 0 -0.721994 0.577879 -0.000001 7 6 0 -1.493334 -0.515463 0.000001 8 1 0 -2.582411 -0.412343 -0.000001 9 1 0 -1.090070 -1.530960 0.000004 10 1 0 -1.181947 1.568805 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044803 5.9677711 4.6325148 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1509403876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "TC_cisbutadiene_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.493878246148E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-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 0.005687383 -0.000906942 -0.005702116 2 6 -0.006941096 0.000181652 0.006619824 3 1 -0.002202319 0.002878855 0.003134863 4 1 -0.002017211 0.000306771 0.002016998 5 1 0.006159422 0.004343454 -0.004222514 6 6 -0.007179106 -0.002177916 0.005979215 7 6 0.006037487 0.002564576 -0.004759691 8 1 -0.002855100 -0.003593847 0.001377695 9 1 -0.002138335 -0.000894287 0.001690946 10 1 0.005448876 -0.002702316 -0.006135221 ------------------------------------------------------------------- Cartesian Forces: Max 0.007179106 RMS 0.004191638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 TightC=F 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=-1.09518357D-03 EMin= 2.36824133D-03 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.01992405 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R3 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 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 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A2 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.048089 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 -0.672507 1.631106 0.528685 2 6 0 0.056047 0.992693 -0.393257 3 1 0 -0.501026 2.692783 0.756091 4 1 0 -1.470322 1.145418 1.103820 5 1 0 0.847101 1.538941 -0.939804 6 6 0 -0.084809 -0.403978 -0.772416 7 6 0 -0.965074 -1.269842 -0.258849 8 1 0 -1.005872 -2.313043 -0.602860 9 1 0 -1.686590 -0.998953 0.521675 10 1 0 0.617358 -0.739118 -1.558233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337289 0.000000 3 H 1.099217 2.126414 0.000000 4 H 1.096897 2.143448 1.858706 0.000000 5 H 2.115222 1.105833 2.454558 3.114757 0.000000 6 C 2.485925 1.454060 3.478433 2.800096 2.161344 7 C 3.020150 2.485925 4.116776 2.818798 3.411296 8 H 4.116776 3.478433 5.211518 3.884511 4.287753 9 H 2.818798 2.800096 3.884511 2.232485 3.872520 10 H 3.411296 2.161344 4.287753 3.872520 2.371664 6 7 8 9 10 6 C 0.000000 7 C 1.337289 0.000000 8 H 2.126414 1.099217 0.000000 9 H 2.143448 1.096897 1.858706 0.000000 10 H 1.105833 2.115222 2.454558 3.114757 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 1.510075 -0.510591 -0.000001 2 6 0 0.727030 0.573466 0.000001 3 1 0 2.605759 -0.422534 0.000001 4 1 0 1.116243 -1.534348 -0.000003 5 1 0 1.185832 1.579631 0.000003 6 6 0 -0.727030 0.573466 -0.000001 7 6 0 -1.510075 -0.510591 0.000001 8 1 0 -2.605759 -0.422534 -0.000001 9 1 0 -1.116243 -1.534348 0.000003 10 1 0 -1.185832 1.579631 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198343 5.8462013 4.5644934 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9308057953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "TC_cisbutadiene_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488720674088E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-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 0.002753488 -0.001243778 -0.003055724 2 6 -0.001910377 -0.002898290 0.000740818 3 1 -0.000933560 -0.001017355 0.000508347 4 1 -0.000110329 0.000346846 0.000231363 5 1 -0.000340651 -0.000555905 0.000117783 6 6 -0.001372566 0.002434156 0.002188465 7 6 0.003087674 0.002069588 -0.002156200 8 1 -0.000752410 0.000778999 0.000995993 9 1 -0.000184504 -0.000388531 0.000031716 10 1 -0.000236764 0.000474269 0.000397439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003087674 RMS 0.001502320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005589078 RMS 0.001427871 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 TightC=F 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=-1.84522884D-04 EMin= 2.36824133D-03 Quartic linear search produced a step of -0.06278. Iteration 1 RMS(Cart)= 0.01199575 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R3 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 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 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A2 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.027556 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-9.505948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671322 1.622172 0.524290 2 6 0 0.057756 0.989267 -0.396128 3 1 0 -0.512374 2.682822 0.763153 4 1 0 -1.468823 1.131664 1.097363 5 1 0 0.850134 1.536115 -0.943704 6 6 0 -0.082349 -0.399962 -0.773266 7 6 0 -0.962027 -1.260310 -0.258230 8 1 0 -1.015511 -2.306049 -0.591196 9 1 0 -1.682234 -0.984371 0.522909 10 1 0 0.621058 -0.735340 -1.560340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333902 0.000000 3 H 1.098771 2.130049 0.000000 4 H 1.097733 2.140382 1.852723 0.000000 5 H 2.115949 1.107585 2.466723 3.115621 0.000000 6 C 2.473776 1.446313 3.471176 2.787013 2.155682 7 C 3.000924 2.473776 4.098011 2.795713 3.402028 8 H 4.098011 3.471176 5.193866 3.856759 4.285687 9 H 2.795713 2.787013 3.856759 2.202985 3.862213 10 H 3.402028 2.155682 4.285687 3.862213 2.364788 6 7 8 9 10 6 C 0.000000 7 C 1.333902 0.000000 8 H 2.130049 1.098771 0.000000 9 H 2.140382 1.097733 1.852723 0.000000 10 H 1.107585 2.115949 2.466723 3.115621 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 1.500462 -0.509627 -0.000001 2 6 0 0.723156 0.574389 0.000001 3 1 0 2.596933 -0.438562 0.000001 4 1 0 1.101493 -1.532290 -0.000003 5 1 0 1.182394 1.582280 0.000003 6 6 0 -0.723156 0.574389 -0.000001 7 6 0 -1.500462 -0.509627 0.000001 8 1 0 -2.596933 -0.438562 -0.000001 9 1 0 -1.101493 -1.532290 0.000004 10 1 0 -1.182394 1.582280 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914517 5.9149183 4.6048841 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0372546863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "TC_cisbutadiene_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488204752299E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-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 -0.000783786 0.001637317 0.001340383 2 6 0.002322477 0.002625223 -0.001230026 3 1 -0.000166567 -0.000694481 -0.000097404 4 1 -0.000034200 0.000234374 0.000118224 5 1 -0.001008594 -0.000537024 0.000755304 6 6 0.001852470 -0.002034981 -0.002495169 7 6 -0.001141505 -0.001909507 0.000377497 8 1 -0.000029274 0.000666792 0.000272154 9 1 -0.000083140 -0.000250963 -0.000013524 10 1 -0.000927881 0.000263250 0.000972562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625223 RMS 0.001193208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 TightC=F 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=-1.57721735D-05 EMin= 2.36824133D-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)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R3 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 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 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A2 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.010816 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 -0.670941 1.625364 0.525101 2 6 0 0.058022 0.990716 -0.395846 3 1 0 -0.510687 2.685182 0.762425 4 1 0 -1.468812 1.137229 1.099393 5 1 0 0.849106 1.536610 -0.942552 6 6 0 -0.082373 -0.401378 -0.773763 7 6 0 -0.962288 -1.263484 -0.259148 8 1 0 -1.014257 -2.307993 -0.593092 9 1 0 -1.683362 -0.990094 0.521874 10 1 0 0.619899 -0.736144 -1.559541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335031 0.000000 3 H 1.097825 2.129844 0.000000 4 H 1.097581 2.142062 1.851407 0.000000 5 H 2.114811 1.105758 2.464792 3.114770 0.000000 6 C 2.478132 1.449296 3.474216 2.792533 2.156835 7 C 3.007552 2.478132 4.103598 2.804572 3.404220 8 H 4.103598 3.474216 5.198347 3.865318 4.286632 9 H 2.804572 2.792533 3.865318 2.214738 3.865510 10 H 3.404220 2.156835 4.286632 3.865510 2.366140 6 7 8 9 10 6 C 0.000000 7 C 1.335031 0.000000 8 H 2.129844 1.097825 0.000000 9 H 2.142062 1.097581 1.851407 0.000000 10 H 1.105758 2.114811 2.464792 3.114770 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 1.503776 -0.509627 -0.000001 2 6 0 0.724648 0.574470 0.000001 3 1 0 2.599173 -0.436662 0.000001 4 1 0 1.107369 -1.533124 -0.000003 5 1 0 1.183070 1.580726 0.000004 6 6 0 -0.724648 0.574470 -0.000001 7 6 0 -1.503776 -0.509627 0.000001 8 1 0 -2.599173 -0.436662 -0.000001 9 1 0 -1.107369 -1.533124 0.000004 10 1 0 -1.183070 1.580726 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964931 5.8912254 4.5907569 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0038918229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "TC_cisbutadiene_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487977118990E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-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 0.000010204 0.000000131 -0.000009585 2 6 0.000277282 0.000251944 -0.000169403 3 1 -0.000038483 -0.000074070 0.000009171 4 1 -0.000030615 0.000018548 0.000035706 5 1 -0.000212394 -0.000137113 0.000150247 6 6 0.000233757 -0.000179698 -0.000286575 7 6 0.000010475 0.000002791 -0.000008860 8 1 -0.000024443 0.000065176 0.000046969 9 1 -0.000035297 -0.000027866 0.000023105 10 1 -0.000190485 0.000080157 0.000209226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286575 RMS 0.000133003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 Swapping 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 TightC=F 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=-4.95894543D-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)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R2 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R3 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 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 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A2 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.002081 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.807171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670943 1.624765 0.524883 2 6 0 0.058508 0.990865 -0.396251 3 1 0 -0.511476 2.684410 0.762887 4 1 0 -1.468765 1.136172 1.098961 5 1 0 0.849164 1.536892 -0.942503 6 6 0 -0.081903 -0.401391 -0.774211 7 6 0 -0.962168 -1.262869 -0.259036 8 1 0 -1.014912 -2.307426 -0.592266 9 1 0 -1.683097 -0.988993 0.522029 10 1 0 0.619900 -0.736418 -1.559643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097690 2.129925 0.000000 4 H 1.097638 2.142274 1.851051 0.000000 5 H 2.114632 1.105294 2.465054 3.114634 0.000000 6 C 2.477886 1.449464 3.474100 2.792179 2.156884 7 C 3.006288 2.477886 4.102251 2.802890 3.403925 8 H 4.102251 3.474100 5.196953 3.863237 4.286750 9 H 2.802890 2.792179 3.863237 2.212491 3.864879 10 H 3.403925 2.156884 4.286750 3.864879 2.366720 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 2.129925 1.097690 0.000000 9 H 2.142274 1.097638 1.851051 0.000000 10 H 1.105294 2.114632 2.465054 3.114634 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 1.503144 -0.509788 -0.000001 2 6 0 0.724732 0.574873 0.000001 3 1 0 2.598476 -0.437876 0.000001 4 1 0 1.106245 -1.533155 -0.000003 5 1 0 1.183360 1.580524 0.000003 6 6 0 -0.724732 0.574873 -0.000001 7 6 0 -1.503144 -0.509788 0.000001 8 1 0 -2.598476 -0.437876 -0.000001 9 1 0 -1.106245 -1.533155 0.000003 10 1 0 -1.183360 1.580524 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073641325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "TC_cisbutadiene_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487971853442E-01 A.U. after 8 cycles NFock= 7 Conv=0.21D-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 -0.000009653 -0.000045669 -0.000007634 2 6 0.000021764 0.000032401 -0.000008669 3 1 0.000000900 0.000018718 0.000006016 4 1 -0.000000799 0.000006636 0.000003191 5 1 -0.000011933 -0.000009347 0.000007843 6 6 0.000015757 -0.000027092 -0.000024828 7 6 -0.000000592 0.000044224 0.000016764 8 1 -0.000002901 -0.000019004 -0.000004221 9 1 -0.000002180 -0.000007059 -0.000000527 10 1 -0.000010363 0.000006191 0.000012064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045669 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030097 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 Swapping 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=-8.99383139D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016184 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R2 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R3 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 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 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A2 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.000395 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.691186D-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) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0976 -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(6,10) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.909 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1366 -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(2,6,10) 114.5154 -DE/DX = 0.0 ! ! A9 A(7,6,10) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,7,8) 121.909 -DE/DX = 0.0 ! ! A11 A(6,7,9) 123.1366 -DE/DX = 0.0 ! ! A12 A(8,7,9) 114.9544 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0002 -DE/DX = 0.0 ! ! D6 D(1,2,6,10) -179.9998 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9998 -DE/DX = 0.0 ! ! D8 D(5,2,6,10) 0.0002 -DE/DX = 0.0 ! ! D9 D(2,6,7,8) -180.0 -DE/DX = 0.0 ! ! D10 D(2,6,7,9) 0.0 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670943 1.624765 0.524883 2 6 0 0.058508 0.990865 -0.396251 3 1 0 -0.511476 2.684410 0.762887 4 1 0 -1.468765 1.136172 1.098961 5 1 0 0.849164 1.536892 -0.942503 6 6 0 -0.081903 -0.401391 -0.774211 7 6 0 -0.962168 -1.262869 -0.259036 8 1 0 -1.014912 -2.307426 -0.592266 9 1 0 -1.683097 -0.988993 0.522029 10 1 0 0.619900 -0.736418 -1.559643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097690 2.129925 0.000000 4 H 1.097638 2.142274 1.851051 0.000000 5 H 2.114632 1.105294 2.465054 3.114634 0.000000 6 C 2.477886 1.449464 3.474100 2.792179 2.156884 7 C 3.006288 2.477886 4.102251 2.802890 3.403925 8 H 4.102251 3.474100 5.196953 3.863237 4.286750 9 H 2.802890 2.792179 3.863237 2.212491 3.864879 10 H 3.403925 2.156884 4.286750 3.864879 2.366720 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 2.129925 1.097690 0.000000 9 H 2.142274 1.097638 1.851051 0.000000 10 H 1.105294 2.114632 2.465054 3.114634 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 1.503144 -0.509788 -0.000001 2 6 0 0.724732 0.574873 0.000001 3 1 0 2.598476 -0.437876 0.000001 4 1 0 1.106245 -1.533155 -0.000003 5 1 0 1.183360 1.580524 0.000003 6 6 0 -0.724732 0.574873 -0.000001 7 6 0 -1.503144 -0.509788 0.000001 8 1 0 -2.598476 -0.437876 -0.000001 9 1 0 -1.106245 -1.533155 0.000003 10 1 0 -1.183360 1.580524 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 ********************************************************************** 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 -- -1.32733 -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 0.887322 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888025 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 0.887322 0.000000 0.000000 9 H 0.000000 0.000000 0.888025 0.000000 10 H 0.000000 0.000000 0.000000 0.880349 Mulliken charges: 1 1 C -0.207979 2 C -0.136325 3 H 0.112678 4 H 0.111975 5 H 0.119651 6 C -0.136325 7 C -0.207979 8 H 0.112678 9 H 0.111975 10 H 0.119651 Sum of Mulliken 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 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000736413247D+01 E-N=-1.117213006898D+02 KE=-1.339903652499D+01 1\1\GINC-DYN1215-64\FOpt\RAM1\ZDO\C4H6\TC1309\05-Feb-2014\0\\# opt am1 geom=connectivity\\Title Card Required\\0,1\C,-0.6709432372,1.6247647 96,0.5248828809\C,0.0585077504,0.9908646241,-0.3962507856\H,-0.5114761 834,2.684410183,0.7628870452\H,-1.4687652607,1.1361719198,1.0989612785 \H,0.8491636756,1.5368919322,-0.9425028205\C,-0.0819029223,-0.40139094 87,-0.774210946\C,-0.9621677706,-1.2628687092,-0.2590359583\H,-1.01491 20662,-2.3074258116,-0.5922664625\H,-1.6830968896,-0.9889930908,0.5220 289157\H,0.6199002541,-0.7364180348,-1.5596427075\\Version=EM64M-G09Re vD.01\State=1-A\HF=0.0487972\RMSD=2.129e-09\RMSF=1.745e-05\Dipole=-0.0 120926,-0.0017096,0.0107898\PG=C01 [X(C4H6)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 0 minutes 16.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 10:25:56 2014.