Entering Link 1 = C:\G09W\l1.exe PID= 1836. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_AM1_opt_freq.chk -------------- # opt freq am1 -------------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 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-butadiene AM1 optimisation frequency ---------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.70134 1.47228 -1.12292 C -1.16478 1.00074 -0.00587 H -2.39168 2.32637 -1.13537 H -1.49143 1.04042 -2.11066 H -1.576 1.21969 0.98869 C 0.08551 0.10169 0.00201 C 0.53963 -0.50382 -1.08666 H 0.57054 0.00267 0.98238 H 1.03155 -1.48535 -1.05849 H 0.45432 -0.06446 -2.08959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 122.7153 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5667 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 18.2518 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -161.7486 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -161.7496 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 18.25 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -15.29 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 164.711 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 164.7096 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -15.2894 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -146.9604 estimate D2E/DX2 ! ! D10 D(2,6,7,10) 33.04 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 33.0385 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -146.9611 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701345 1.472278 -1.122922 2 6 0 -1.164780 1.000743 -0.005869 3 1 0 -2.391683 2.326367 -1.135365 4 1 0 -1.491431 1.040424 -2.110657 5 1 0 -1.575998 1.219693 0.988688 6 6 0 0.085514 0.101687 0.002009 7 6 0 0.539626 -0.503820 -1.086658 8 1 0 0.570542 0.002670 0.982379 9 1 0 1.031548 -1.485354 -1.058487 10 1 0 0.454320 -0.064462 -2.089589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.530152 3.105676 0.000000 6 C 2.517311 1.540000 3.518427 2.798453 2.232508 7 C 2.988014 2.517303 4.074912 2.749264 3.428326 8 H 3.428339 2.232516 4.319628 3.859473 2.467553 9 H 4.027461 3.480307 5.123830 3.721833 4.278726 10 H 2.818317 2.845705 3.837492 2.237670 3.904745 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.567465 0.000000 10 H 2.130353 1.098263 3.074899 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492432 -0.520510 -0.002792 2 6 0 -0.768408 0.588240 0.064400 3 1 0 -2.574047 -0.512517 -0.193147 4 1 0 -1.059111 -1.521246 0.127373 5 1 0 -1.213596 1.578988 0.226908 6 6 0 0.764889 0.591035 -0.079103 7 6 0 1.495511 -0.511355 0.015657 8 1 0 1.204171 1.580067 -0.266267 9 1 0 2.511379 -0.516145 0.433004 10 1 0 1.133849 -1.493612 -0.316841 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8545671 5.8308138 4.5552798 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7217999728 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.744768700144E-01 A.U. after 12 cycles Convg = 0.6453D-08 -V/T = 1.0056 ********************************************************************** 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 -- -1.30939 -1.12918 -0.87046 -0.70742 -0.60911 Alpha occ. eigenvalues -- -0.54597 -0.51628 -0.47845 -0.44186 -0.40707 Alpha occ. eigenvalues -- -0.33620 Alpha virt. eigenvalues -- 0.01728 0.07206 0.13843 0.15233 0.15719 Alpha virt. eigenvalues -- 0.17186 0.18584 0.19205 0.20543 0.20813 Alpha virt. eigenvalues -- 0.22071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135645 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886100 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886289 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873543 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137407 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 4.221653 0.000000 0.000000 0.000000 8 H 0.000000 0.873150 0.000000 0.000000 9 H 0.000000 0.000000 0.883553 0.000000 10 H 0.000000 0.000000 0.000000 0.885291 Mulliken atomic charges: 1 1 C -0.217369 2 C -0.135645 3 H 0.113900 4 H 0.113711 5 H 0.126457 6 C -0.137407 7 C -0.221653 8 H 0.126850 9 H 0.116447 10 H 0.114709 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010242 2 C -0.009188 6 C -0.010557 7 C 0.009503 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= -0.0071 Z= -0.0107 Tot= 0.0129 N-N= 6.972179997276D+01 E-N=-1.112438611603D+02 KE=-1.334799611948D+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 -0.004224020 0.001984711 -0.007374375 2 6 0.061762080 -0.027198867 0.004198572 3 1 -0.006806388 -0.005530984 0.001622366 4 1 0.006294640 0.005318820 -0.001396922 5 1 0.005424527 0.004516196 0.001051669 6 6 -0.059692502 0.034495846 0.009176343 7 6 0.005184962 -0.004087460 -0.010507593 8 1 -0.008470201 -0.009303854 0.003408012 9 1 0.013106687 0.006459126 0.002328723 10 1 -0.012579785 -0.006653533 -0.002506796 ------------------------------------------------------------------- Cartesian Forces: Max 0.061762080 RMS 0.018652510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062900230 RMS 0.012465711 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-2.83138131D-02 EMin= 2.36824037D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10501073 RMS(Int)= 0.01016879 Iteration 2 RMS(Cart)= 0.01192267 RMS(Int)= 0.00016993 Iteration 3 RMS(Cart)= 0.00015326 RMS(Int)= 0.00009448 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00857 0.00000 0.01354 0.01354 2.51915 R2 2.07542 -0.00004 0.00000 -0.00011 -0.00011 2.07531 R3 2.07542 0.00037 0.00000 0.00100 0.00100 2.07642 R4 2.07542 -0.00018 0.00000 -0.00049 -0.00049 2.07493 R5 2.91018 -0.06290 0.00000 -0.20064 -0.20064 2.70954 R6 2.50562 0.01269 0.00000 0.02004 0.02004 2.52565 R7 2.07542 0.00014 0.00000 0.00038 0.00038 2.07580 R8 2.07542 0.00016 0.00000 0.00043 0.00043 2.07585 R9 2.07542 0.00060 0.00000 0.00165 0.00165 2.07706 A1 2.14180 -0.00118 0.00000 -0.00627 -0.00628 2.13552 A2 2.14183 0.00099 0.00000 0.00525 0.00524 2.14707 A3 1.99956 0.00019 0.00000 0.00103 0.00102 2.00057 A4 2.14183 0.00026 0.00000 0.00353 0.00334 2.14518 A5 2.14180 0.00336 0.00000 0.01353 0.01335 2.15515 A6 1.99956 -0.00362 0.00000 -0.01706 -0.01724 1.98232 A7 2.14179 0.00299 0.00000 0.01206 0.01189 2.15367 A8 1.99957 -0.00319 0.00000 -0.01503 -0.01520 1.98437 A9 2.14183 0.00020 0.00000 0.00298 0.00280 2.14463 A10 2.14180 -0.00113 0.00000 -0.00602 -0.00602 2.13578 A11 2.14183 0.00114 0.00000 0.00603 0.00603 2.14786 A12 1.99956 0.00000 0.00000 -0.00002 -0.00002 1.99954 D1 0.31855 -0.00690 0.00000 -0.11284 -0.11276 0.20579 D2 -2.82305 -0.00863 0.00000 -0.15039 -0.15048 -2.97352 D3 -2.82306 -0.00642 0.00000 -0.10466 -0.10458 -2.92764 D4 0.31852 -0.00815 0.00000 -0.14221 -0.14229 0.17623 D5 -0.26686 0.00167 0.00000 0.03727 0.03710 -0.22976 D6 2.87475 0.00012 0.00000 0.00364 0.00363 2.87838 D7 2.87472 0.00007 0.00000 0.00254 0.00255 2.87728 D8 -0.26685 -0.00148 0.00000 -0.03109 -0.03092 -0.29777 D9 -2.56494 -0.01374 0.00000 -0.23697 -0.23704 -2.80198 D10 0.57666 -0.01343 0.00000 -0.23166 -0.23173 0.34493 D11 0.57663 -0.01207 0.00000 -0.20061 -0.20054 0.37609 D12 -2.56495 -0.01176 0.00000 -0.19531 -0.19523 -2.76019 Item Value Threshold Converged? Maximum Force 0.062900 0.000450 NO RMS Force 0.012466 0.000300 NO Maximum Displacement 0.347435 0.001800 NO RMS Displacement 0.110925 0.001200 NO Predicted change in Energy=-1.838936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648682 1.476359 -1.127888 2 6 0 -1.110597 0.986996 -0.010710 3 1 0 -2.414234 2.263657 -1.115620 4 1 0 -1.371064 1.123304 -2.130698 5 1 0 -1.518569 1.192662 0.987727 6 6 0 0.023395 0.109644 0.002640 7 6 0 0.492556 -0.502823 -1.088714 8 1 0 0.494337 0.011917 0.990207 9 1 0 1.138704 -1.389471 -1.033610 10 1 0 0.270465 -0.162018 -2.109804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333079 0.000000 3 H 1.098207 2.133110 0.000000 4 H 1.098794 2.140274 1.849052 0.000000 5 H 2.138514 1.098006 2.524543 3.122682 0.000000 6 C 2.437590 1.433828 3.439813 2.742837 2.126259 7 C 2.916093 2.439621 4.012925 2.683859 3.351254 8 H 3.350142 2.128010 4.238470 3.801967 2.333657 9 H 3.998924 3.428305 5.096611 3.717066 4.220701 10 H 2.707686 2.762926 3.752321 2.084972 3.824984 6 7 8 9 10 6 C 0.000000 7 C 1.336519 0.000000 8 H 1.098465 2.141699 0.000000 9 H 2.136604 1.098494 2.544589 0.000000 10 H 2.144123 1.099135 3.112948 1.848966 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 -1.456660 -0.519138 -0.013181 2 6 0 -0.716481 0.587851 0.048539 3 1 0 -2.552236 -0.490445 -0.083521 4 1 0 -1.025646 -1.529615 0.009432 5 1 0 -1.145604 1.583502 0.222169 6 6 0 0.713257 0.590432 -0.059648 7 6 0 1.459215 -0.515513 0.022292 8 1 0 1.139770 1.584640 -0.250079 9 1 0 2.533463 -0.484834 0.249752 10 1 0 1.054260 -1.525032 -0.135758 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0079808 6.2082110 4.7630508 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3463774529 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.575400759309E-01 A.U. after 12 cycles Convg = 0.5048D-08 -V/T = 1.0043 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 -0.008260821 0.005439237 -0.002458149 2 6 -0.004154036 0.010216301 -0.002304697 3 1 -0.003216992 -0.003420407 0.000553360 4 1 0.003171234 0.004210467 0.000191313 5 1 -0.001704360 0.007902367 0.002465612 6 6 0.007851761 -0.008913299 -0.003438059 7 6 0.006948401 -0.004357994 0.000126151 8 1 -0.000489307 -0.010749533 0.003562280 9 1 0.006653531 0.005477831 0.000674103 10 1 -0.006799412 -0.005804971 0.000628085 ------------------------------------------------------------------- Cartesian Forces: Max 0.010749533 RMS 0.005342155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026115710 RMS 0.006813475 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= -1.69D-02 DEPred=-1.84D-02 R= 9.21D-01 SS= 1.41D+00 RLast= 5.47D-01 DXNew= 5.0454D-01 1.6403D+00 Trust test= 9.21D-01 RLast= 5.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01778 0.01791 0.02403 0.03069 Eigenvalues --- 0.03069 0.03072 0.15959 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.21008 0.22001 Eigenvalues --- 0.33644 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.46879 0.59793 0.60709 RFO step: Lambda=-1.16524022D-02 EMin= 2.36818161D-03 Quartic linear search produced a step of 0.12921. Iteration 1 RMS(Cart)= 0.12384213 RMS(Int)= 0.01105751 Iteration 2 RMS(Cart)= 0.01209794 RMS(Int)= 0.00016577 Iteration 3 RMS(Cart)= 0.00014635 RMS(Int)= 0.00009593 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51915 0.00708 0.00175 0.01373 0.01548 2.53464 R2 2.07531 -0.00020 -0.00001 -0.00061 -0.00063 2.07468 R3 2.07642 -0.00073 0.00013 -0.00200 -0.00187 2.07455 R4 2.07493 0.00436 -0.00006 0.01274 0.01268 2.08761 R5 2.70954 0.02612 -0.02592 0.06411 0.03818 2.74773 R6 2.52565 0.00337 0.00259 0.00846 0.01105 2.53670 R7 2.07580 0.00395 0.00005 0.01166 0.01171 2.08751 R8 2.07585 -0.00047 0.00006 -0.00134 -0.00128 2.07457 R9 2.07706 -0.00101 0.00021 -0.00275 -0.00253 2.07453 A1 2.13552 -0.00092 -0.00081 -0.00628 -0.00710 2.12842 A2 2.14707 0.00108 0.00068 0.00714 0.00781 2.15488 A3 2.00057 -0.00016 0.00013 -0.00081 -0.00068 1.99989 A4 2.14518 -0.01028 0.00043 -0.05263 -0.05224 2.09293 A5 2.15515 0.01094 0.00172 0.05046 0.05214 2.20729 A6 1.98232 -0.00065 -0.00223 0.00266 0.00039 1.98271 A7 2.15367 0.01045 0.00154 0.04811 0.04959 2.20326 A8 1.98437 -0.00027 -0.00196 0.00479 0.00277 1.98714 A9 2.14463 -0.01016 0.00036 -0.05231 -0.05201 2.09262 A10 2.13578 -0.00103 -0.00078 -0.00689 -0.00767 2.12811 A11 2.14786 0.00090 0.00078 0.00613 0.00691 2.15477 A12 1.99954 0.00013 0.00000 0.00078 0.00077 2.00031 D1 0.20579 -0.00442 -0.01457 -0.11270 -0.12716 0.07864 D2 -2.97352 -0.00384 -0.01944 -0.09566 -0.11521 -3.08874 D3 -2.92764 -0.00481 -0.01351 -0.12199 -0.13539 -3.06303 D4 0.17623 -0.00423 -0.01839 -0.10495 -0.12344 0.05279 D5 -0.22976 -0.00026 0.00479 -0.00890 -0.00438 -0.23414 D6 2.87838 0.00016 0.00047 0.00918 0.00968 2.88806 D7 2.87728 0.00006 0.00033 0.00549 0.00579 2.88307 D8 -0.29777 0.00048 -0.00399 0.02357 0.01985 -0.27792 D9 -2.80198 -0.00720 -0.03063 -0.17946 -0.21024 -3.01222 D10 0.34493 -0.00740 -0.02994 -0.18400 -0.21408 0.13084 D11 0.37609 -0.00790 -0.02591 -0.20049 -0.22625 0.14983 D12 -2.76019 -0.00809 -0.02523 -0.20502 -0.23010 -2.99029 Item Value Threshold Converged? Maximum Force 0.026116 0.000450 NO RMS Force 0.006813 0.000300 NO Maximum Displacement 0.416849 0.001800 NO RMS Displacement 0.129414 0.001200 NO Predicted change in Energy=-7.887198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679321 1.545771 -1.128032 2 6 0 -1.112452 0.999813 -0.041939 3 1 0 -2.502355 2.268447 -1.052645 4 1 0 -1.367399 1.314257 -2.154813 5 1 0 -1.521080 1.217365 0.961100 6 6 0 0.017523 0.084903 -0.024317 7 6 0 0.528014 -0.566078 -1.081466 8 1 0 0.475941 -0.039712 0.972982 9 1 0 1.306782 -1.331936 -0.971092 10 1 0 0.210661 -0.382605 -2.116249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341272 0.000000 3 H 1.097875 2.136069 0.000000 4 H 1.097804 2.151305 1.847533 0.000000 5 H 2.120699 1.104714 2.474438 3.121205 0.000000 6 C 2.496318 1.454034 3.489285 2.822824 2.149609 7 C 3.055225 2.494746 4.149518 2.877555 3.398754 8 H 3.401936 2.152595 4.277968 3.874821 2.359762 9 H 4.150017 3.486126 5.242035 3.943955 4.269556 10 H 2.875281 2.822140 3.939516 2.317564 3.876714 6 7 8 9 10 6 C 0.000000 7 C 1.342364 0.000000 8 H 1.104663 2.121445 0.000000 9 H 2.136821 1.097817 2.477815 0.000000 10 H 2.152219 1.097794 3.119503 1.847727 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 -1.527886 -0.504155 -0.026074 2 6 0 -0.724963 0.567995 0.043347 3 1 0 -2.621609 -0.413855 0.004660 4 1 0 -1.156953 -1.533364 -0.117243 5 1 0 -1.157896 1.570731 0.209122 6 6 0 0.726091 0.568521 -0.049698 7 6 0 1.526805 -0.505852 0.031041 8 1 0 1.162447 1.568889 -0.220389 9 1 0 2.620006 -0.413578 0.071001 10 1 0 1.153730 -1.537870 0.061154 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9587232 5.7392827 4.5206149 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8027078375 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.502090504902E-01 A.U. after 12 cycles Convg = 0.3094D-08 -V/T = 1.0038 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 0.004747162 -0.004630223 0.006908315 2 6 0.000032991 0.000506286 -0.008462560 3 1 -0.000808548 -0.001426170 0.000613041 4 1 0.002011742 0.000756144 0.000889793 5 1 0.000756782 0.002548460 0.000130170 6 6 0.000802760 -0.000841966 -0.009797792 7 6 -0.004415351 0.005963443 0.007563723 8 1 -0.001923818 -0.003632082 0.000643818 9 1 0.002074685 0.002555899 0.000349451 10 1 -0.003278405 -0.001799791 0.001162040 ------------------------------------------------------------------- Cartesian Forces: Max 0.009797792 RMS 0.003796280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012542528 RMS 0.003632557 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.33D-03 DEPred=-7.89D-03 R= 9.29D-01 SS= 1.41D+00 RLast= 5.20D-01 DXNew= 8.4853D-01 1.5608D+00 Trust test= 9.29D-01 RLast= 5.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01668 0.01731 0.02264 0.03069 Eigenvalues --- 0.03069 0.03080 0.15865 0.15998 0.16000 Eigenvalues --- 0.16000 0.16024 0.16080 0.21998 0.22116 Eigenvalues --- 0.33641 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33877 0.47967 0.60530 0.69239 RFO step: Lambda=-2.56873553D-03 EMin= 2.36785589D-03 Quartic linear search produced a step of 0.24782. Iteration 1 RMS(Cart)= 0.06528359 RMS(Int)= 0.00327201 Iteration 2 RMS(Cart)= 0.00343205 RMS(Int)= 0.00019529 Iteration 3 RMS(Cart)= 0.00000903 RMS(Int)= 0.00019510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53464 -0.01148 0.00384 -0.02247 -0.01863 2.51600 R2 2.07468 -0.00029 -0.00016 -0.00107 -0.00122 2.07346 R3 2.07455 -0.00042 -0.00046 -0.00160 -0.00207 2.07248 R4 2.08761 0.00034 0.00314 0.00181 0.00495 2.09256 R5 2.74773 -0.00665 0.00946 -0.02355 -0.01408 2.73364 R6 2.53670 -0.01254 0.00274 -0.02485 -0.02211 2.51459 R7 2.08751 0.00019 0.00290 0.00123 0.00413 2.09164 R8 2.07457 -0.00028 -0.00032 -0.00105 -0.00137 2.07320 R9 2.07453 -0.00045 -0.00063 -0.00174 -0.00237 2.07216 A1 2.12842 -0.00009 -0.00176 -0.00085 -0.00263 2.12579 A2 2.15488 -0.00124 0.00194 -0.00909 -0.00718 2.14770 A3 1.99989 0.00133 -0.00017 0.00993 0.00974 2.00963 A4 2.09293 0.00107 -0.01295 0.00185 -0.01141 2.08153 A5 2.20729 -0.00404 0.01292 -0.01990 -0.00730 2.19999 A6 1.98271 0.00298 0.00010 0.01896 0.01874 2.00145 A7 2.20326 -0.00363 0.01229 -0.01779 -0.00582 2.19744 A8 1.98714 0.00257 0.00069 0.01634 0.01670 2.00384 A9 2.09262 0.00107 -0.01289 0.00217 -0.01104 2.08159 A10 2.12811 -0.00008 -0.00190 -0.00078 -0.00271 2.12539 A11 2.15477 -0.00125 0.00171 -0.00929 -0.00760 2.14716 A12 2.00031 0.00134 0.00019 0.01009 0.01025 2.01056 D1 0.07864 -0.00170 -0.03151 -0.06045 -0.09176 -0.01312 D2 -3.08874 -0.00108 -0.02855 -0.01355 -0.04230 -3.13104 D3 -3.06303 -0.00198 -0.03355 -0.07182 -0.10517 3.11499 D4 0.05279 -0.00136 -0.03059 -0.02492 -0.05571 -0.00293 D5 -0.23414 -0.00045 -0.00109 -0.01939 -0.02088 -0.25502 D6 2.88806 0.00010 0.00240 0.02366 0.02605 2.91411 D7 2.88307 0.00012 0.00143 0.02480 0.02624 2.90930 D8 -0.27792 0.00068 0.00492 0.06784 0.07317 -0.20475 D9 -3.01222 -0.00254 -0.05210 -0.05854 -0.11084 -3.12306 D10 0.13084 -0.00289 -0.05305 -0.07211 -0.12536 0.00548 D11 0.14983 -0.00314 -0.05607 -0.10408 -0.15995 -0.01012 D12 -2.99029 -0.00349 -0.05702 -0.11765 -0.17448 3.11841 Item Value Threshold Converged? Maximum Force 0.012543 0.000450 NO RMS Force 0.003633 0.000300 NO Maximum Displacement 0.197851 0.001800 NO RMS Displacement 0.065537 0.001200 NO Predicted change in Energy=-1.605050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660006 1.542598 -1.127398 2 6 0 -1.113389 0.992577 -0.045113 3 1 0 -2.510751 2.232094 -1.058570 4 1 0 -1.293213 1.355114 -2.143806 5 1 0 -1.518505 1.245543 0.953927 6 6 0 0.013149 0.085265 -0.027916 7 6 0 0.512613 -0.558661 -1.079845 8 1 0 0.458574 -0.083286 0.971233 9 1 0 1.361880 -1.246832 -0.986162 10 1 0 0.105963 -0.454186 -2.092820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331411 0.000000 3 H 1.097227 2.125116 0.000000 4 H 1.096710 2.137354 1.851818 0.000000 5 H 2.107173 1.107335 2.451117 3.107847 0.000000 6 C 2.476313 1.446582 3.470042 2.792147 2.157828 7 C 3.022884 2.474044 4.114547 2.838231 3.393644 8 H 3.396489 2.159053 4.277613 3.852430 2.382211 9 H 4.114932 3.468066 5.206288 3.893556 4.274634 10 H 2.835108 2.788019 3.890111 2.287763 3.848460 6 7 8 9 10 6 C 0.000000 7 C 1.330661 0.000000 8 H 1.106848 2.106139 0.000000 9 H 2.124098 1.097091 2.449734 0.000000 10 H 2.136223 1.096539 3.106497 1.852109 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 -1.511811 -0.502185 -0.033923 2 6 0 -0.720706 0.565532 0.048465 3 1 0 -2.603397 -0.420132 0.041012 4 1 0 -1.130685 -1.518266 -0.192341 5 1 0 -1.174675 1.566388 0.184075 6 6 0 0.722525 0.565341 -0.049937 7 6 0 1.510295 -0.503737 0.034615 8 1 0 1.179178 1.564858 -0.182399 9 1 0 2.602367 -0.423442 -0.032776 10 1 0 1.125391 -1.519116 0.187105 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1354537 5.8399321 4.5946814 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0246993779 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.489117498530E-01 A.U. after 11 cycles Convg = 0.7355D-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 -0.000920166 0.001735567 -0.003932789 2 6 0.000009490 0.001659795 0.005758002 3 1 -0.000534609 0.000177695 -0.000374459 4 1 -0.000138225 -0.000390827 -0.000900140 5 1 0.000486990 -0.001222144 -0.000332630 6 6 -0.000514572 -0.000595829 0.006052204 7 6 0.001373627 -0.002598891 -0.004577714 8 1 -0.000508178 0.001283315 -0.000100988 9 1 0.000700818 -0.000220170 -0.000500509 10 1 0.000044828 0.000171489 -0.001090977 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052204 RMS 0.002075967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006953610 RMS 0.001745627 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.30D-03 DEPred=-1.61D-03 R= 8.08D-01 SS= 1.41D+00 RLast= 3.43D-01 DXNew= 1.4270D+00 1.0303D+00 Trust test= 8.08D-01 RLast= 3.43D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01710 0.01848 0.02126 0.03069 Eigenvalues --- 0.03074 0.03118 0.15987 0.15996 0.16000 Eigenvalues --- 0.16000 0.16061 0.16338 0.21578 0.22001 Eigenvalues --- 0.33698 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33969 0.48069 0.60684 0.78141 RFO step: Lambda=-1.93086307D-04 EMin= 2.37288577D-03 Quartic linear search produced a step of -0.13646. Iteration 1 RMS(Cart)= 0.01642125 RMS(Int)= 0.00018907 Iteration 2 RMS(Cart)= 0.00019310 RMS(Int)= 0.00002986 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51600 0.00552 0.00254 0.00376 0.00630 2.52231 R2 2.07346 0.00050 0.00017 0.00107 0.00124 2.07470 R3 2.07248 0.00085 0.00028 0.00184 0.00212 2.07460 R4 2.09256 -0.00076 -0.00068 -0.00139 -0.00206 2.09050 R5 2.73364 0.00208 0.00192 0.00431 0.00624 2.73988 R6 2.51459 0.00695 0.00302 0.00523 0.00825 2.52284 R7 2.09164 -0.00049 -0.00056 -0.00084 -0.00140 2.09024 R8 2.07320 0.00064 0.00019 0.00140 0.00159 2.07479 R9 2.07216 0.00101 0.00032 0.00218 0.00251 2.07466 A1 2.12579 0.00041 0.00036 0.00203 0.00236 2.12815 A2 2.14770 0.00000 0.00098 -0.00162 -0.00067 2.14703 A3 2.00963 -0.00040 -0.00133 -0.00026 -0.00162 2.00801 A4 2.08153 0.00181 0.00156 0.00804 0.00957 2.09109 A5 2.19999 -0.00169 0.00100 -0.00967 -0.00870 2.19129 A6 2.00145 -0.00011 -0.00256 0.00193 -0.00065 2.00080 A7 2.19744 -0.00125 0.00079 -0.00754 -0.00681 2.19062 A8 2.00384 -0.00052 -0.00228 -0.00038 -0.00273 2.00111 A9 2.08159 0.00179 0.00151 0.00843 0.00986 2.09145 A10 2.12539 0.00050 0.00037 0.00250 0.00283 2.12823 A11 2.14716 0.00006 0.00104 -0.00134 -0.00033 2.14683 A12 2.01056 -0.00055 -0.00140 -0.00101 -0.00244 2.00812 D1 -0.01312 0.00005 0.01252 -0.00620 0.00633 -0.00679 D2 -3.13104 -0.00046 0.00577 -0.02252 -0.01675 3.13540 D3 3.11499 0.00066 0.01435 0.00831 0.02267 3.13766 D4 -0.00293 0.00015 0.00760 -0.00800 -0.00041 -0.00333 D5 -0.25502 0.00060 0.00285 0.03267 0.03548 -0.21954 D6 2.91411 -0.00005 -0.00356 0.01051 0.00697 2.92108 D7 2.90930 0.00008 -0.00358 0.01692 0.01332 2.92262 D8 -0.20475 -0.00057 -0.00998 -0.00524 -0.01519 -0.21994 D9 -3.12306 -0.00064 0.01513 -0.03902 -0.02393 3.13620 D10 0.00548 -0.00002 0.01711 -0.02446 -0.00738 -0.00190 D11 -0.01012 0.00000 0.02183 -0.01611 0.00575 -0.00437 D12 3.11841 0.00062 0.02381 -0.00154 0.02230 3.14071 Item Value Threshold Converged? Maximum Force 0.006954 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.050631 0.001800 NO RMS Displacement 0.016430 0.001200 NO Predicted change in Energy=-1.304109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654298 1.539436 -1.128606 2 6 0 -1.110090 1.000259 -0.035594 3 1 0 -2.505822 2.230206 -1.073026 4 1 0 -1.292473 1.328321 -2.143370 5 1 0 -1.515042 1.253091 0.962336 6 6 0 0.007306 0.076528 -0.018151 7 6 0 0.507269 -0.556018 -1.082210 8 1 0 0.453915 -0.088619 0.980216 9 1 0 1.361090 -1.241613 -1.002191 10 1 0 0.104459 -0.431365 -2.095874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334747 0.000000 3 H 1.097882 2.130047 0.000000 4 H 1.097831 2.140936 1.852362 0.000000 5 H 2.115048 1.106244 2.465583 3.114580 0.000000 6 C 2.476720 1.449882 3.473745 2.788005 2.159444 7 C 3.010889 2.476541 4.103882 2.813515 3.397468 8 H 3.397390 2.159546 4.284016 3.848945 2.382708 9 H 4.103996 3.473763 5.197264 3.866297 4.284280 10 H 2.812986 2.787369 3.865714 2.247259 3.848743 6 7 8 9 10 6 C 0.000000 7 C 1.335028 0.000000 8 H 1.106105 2.115398 0.000000 9 H 2.130390 1.097932 2.466232 0.000000 10 H 2.141104 1.097865 3.114791 1.852503 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 -1.505071 -0.507283 -0.033719 2 6 0 -0.723722 0.572271 0.041169 3 1 0 -2.598247 -0.439290 0.041685 4 1 0 -1.110879 -1.522616 -0.171358 5 1 0 -1.178139 1.571713 0.176801 6 6 0 0.723830 0.572574 -0.040997 7 6 0 1.505061 -0.507417 0.033816 8 1 0 1.178008 1.571787 -0.177977 9 1 0 2.598363 -0.439695 -0.040746 10 1 0 1.110305 -1.522766 0.169983 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8270088 5.8749400 4.5984099 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9984278084 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487961999873E-01 A.U. after 11 cycles Convg = 0.2982D-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 -0.000225559 -0.000318494 -0.000361091 2 6 -0.000626668 -0.000544882 0.000943261 3 1 0.000314969 0.000138794 -0.000056464 4 1 0.000005777 0.000180074 0.000037035 5 1 0.000548625 -0.000171446 -0.000490480 6 6 0.000827175 0.000563086 0.000386468 7 6 0.000136423 0.000442509 -0.000100912 8 1 -0.000602809 0.000038887 -0.000422991 9 1 -0.000344690 -0.000092453 -0.000029715 10 1 -0.000033242 -0.000236075 0.000094889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943261 RMS 0.000395880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000682470 RMS 0.000268173 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.16D-04 DEPred=-1.30D-04 R= 8.86D-01 SS= 1.41D+00 RLast= 6.49D-02 DXNew= 1.7327D+00 1.9481D-01 Trust test= 8.86D-01 RLast= 6.49D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01718 0.02029 0.02248 0.03061 Eigenvalues --- 0.03069 0.03644 0.15081 0.15999 0.16000 Eigenvalues --- 0.16001 0.16028 0.16081 0.20606 0.21999 Eigenvalues --- 0.33351 0.33872 0.33874 0.33875 0.33875 Eigenvalues --- 0.34371 0.46518 0.60828 0.77170 RFO step: Lambda=-2.36973147D-05 EMin= 2.36235364D-03 Quartic linear search produced a step of -0.10001. Iteration 1 RMS(Cart)= 0.00317337 RMS(Int)= 0.00001666 Iteration 2 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52231 0.00027 -0.00063 0.00197 0.00134 2.52365 R2 2.07470 -0.00016 -0.00012 -0.00015 -0.00027 2.07442 R3 2.07460 -0.00007 -0.00021 0.00028 0.00007 2.07467 R4 2.09050 -0.00068 0.00021 -0.00221 -0.00201 2.08849 R5 2.73988 -0.00047 -0.00062 0.00034 -0.00028 2.73959 R6 2.52284 -0.00012 -0.00083 0.00183 0.00100 2.52384 R7 2.09024 -0.00063 0.00014 -0.00194 -0.00180 2.08844 R8 2.07479 -0.00021 -0.00016 -0.00021 -0.00037 2.07442 R9 2.07466 -0.00010 -0.00025 0.00027 0.00002 2.07469 A1 2.12815 0.00003 -0.00024 0.00067 0.00043 2.12858 A2 2.14703 0.00008 0.00007 0.00040 0.00046 2.14749 A3 2.00801 -0.00011 0.00016 -0.00106 -0.00091 2.00710 A4 2.09109 0.00040 -0.00096 0.00391 0.00295 2.09404 A5 2.19129 -0.00025 0.00087 -0.00255 -0.00168 2.18961 A6 2.00080 -0.00015 0.00007 -0.00136 -0.00130 1.99950 A7 2.19062 -0.00017 0.00068 -0.00185 -0.00117 2.18945 A8 2.00111 -0.00018 0.00027 -0.00187 -0.00161 1.99951 A9 2.09145 0.00035 -0.00099 0.00373 0.00274 2.09419 A10 2.12823 0.00002 -0.00028 0.00069 0.00040 2.12863 A11 2.14683 0.00009 0.00003 0.00054 0.00056 2.14739 A12 2.00812 -0.00011 0.00024 -0.00121 -0.00097 2.00715 D1 -0.00679 0.00015 -0.00063 0.00296 0.00232 -0.00448 D2 3.13540 0.00039 0.00168 0.01009 0.01177 -3.13601 D3 3.13766 -0.00025 -0.00227 -0.00485 -0.00712 3.13054 D4 -0.00333 -0.00001 0.00004 0.00228 0.00233 -0.00100 D5 -0.21954 -0.00024 -0.00355 -0.00206 -0.00559 -0.22513 D6 2.92108 0.00003 -0.00070 0.00603 0.00533 2.92641 D7 2.92262 -0.00002 -0.00133 0.00474 0.00342 2.92604 D8 -0.21994 0.00026 0.00152 0.01283 0.01433 -0.20561 D9 3.13620 0.00039 0.00239 0.00953 0.01193 -3.13505 D10 -0.00190 -0.00004 0.00074 0.00057 0.00132 -0.00058 D11 -0.00437 0.00010 -0.00057 0.00106 0.00047 -0.00390 D12 3.14071 -0.00033 -0.00223 -0.00790 -0.01015 3.13056 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.006471 0.001800 NO RMS Displacement 0.003179 0.001200 NO Predicted change in Energy=-1.327511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655930 1.536361 -1.128963 2 6 0 -1.111892 0.998017 -0.034588 3 1 0 -2.503628 2.231686 -1.074544 4 1 0 -1.292216 1.326717 -2.143397 5 1 0 -1.512210 1.252640 0.963579 6 6 0 0.009570 0.079452 -0.017751 7 6 0 0.509130 -0.552594 -1.082960 8 1 0 0.450688 -0.088744 0.981494 9 1 0 1.359001 -1.242820 -1.003400 10 1 0 0.103800 -0.430489 -2.095941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335458 0.000000 3 H 1.097738 2.130816 0.000000 4 H 1.097868 2.141876 1.851738 0.000000 5 H 2.116574 1.105181 2.468884 3.115636 0.000000 6 C 2.476139 1.449731 3.473483 2.787236 2.157589 7 C 3.008876 2.476124 4.102316 2.810904 3.396029 8 H 3.396003 2.157575 4.282484 3.847880 2.377520 9 H 4.102368 3.473508 5.195878 3.864073 4.282544 10 H 2.810729 2.787062 3.863820 2.244746 3.847737 6 7 8 9 10 6 C 0.000000 7 C 1.335558 0.000000 8 H 1.105154 2.116729 0.000000 9 H 2.130932 1.097735 2.469155 0.000000 10 H 2.141914 1.097876 3.115723 1.851771 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 -1.504082 -0.507930 -0.032423 2 6 0 -0.723563 0.573048 0.043242 3 1 0 -2.597670 -0.440874 0.035379 4 1 0 -1.109248 -1.522806 -0.171876 5 1 0 -1.176034 1.572873 0.173807 6 6 0 0.723579 0.573121 -0.043357 7 6 0 1.504095 -0.507975 0.032409 8 1 0 1.175966 1.572993 -0.173612 9 1 0 2.597738 -0.440941 -0.034477 10 1 0 1.109072 -1.522829 0.171550 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7898422 5.8818273 4.6007876 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0020425732 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487875892062E-01 A.U. after 9 cycles Convg = 0.8532D-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 0.000377828 -0.000136443 0.000506139 2 6 -0.000135097 0.000498505 -0.000550930 3 1 0.000007964 -0.000117062 0.000010029 4 1 -0.000083358 -0.000048417 0.000115286 5 1 -0.000067099 -0.000069449 -0.000086367 6 6 0.000149513 -0.000601551 -0.000635703 7 6 -0.000427945 0.000217626 0.000622169 8 1 0.000076188 0.000054644 -0.000093530 9 1 0.000005469 0.000142642 0.000000087 10 1 0.000096538 0.000059504 0.000112820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635703 RMS 0.000289280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000906851 RMS 0.000217256 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 3 4 5 6 DE= -8.61D-06 DEPred=-1.33D-05 R= 6.49D-01 SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.7327D+00 8.2807D-02 Trust test= 6.49D-01 RLast= 2.76D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.01721 0.02075 0.02281 0.03034 Eigenvalues --- 0.03069 0.04597 0.14430 0.15999 0.16000 Eigenvalues --- 0.16001 0.16018 0.16071 0.20259 0.21997 Eigenvalues --- 0.32480 0.33873 0.33875 0.33875 0.33883 Eigenvalues --- 0.34158 0.48517 0.60808 0.85260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.06860334D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73964 0.26036 Iteration 1 RMS(Cart)= 0.00143655 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52365 -0.00076 -0.00035 -0.00055 -0.00090 2.52275 R2 2.07442 -0.00008 0.00007 -0.00028 -0.00021 2.07422 R3 2.07467 -0.00012 -0.00002 -0.00028 -0.00030 2.07437 R4 2.08849 -0.00007 0.00052 -0.00075 -0.00022 2.08827 R5 2.73959 0.00000 0.00007 0.00012 0.00019 2.73979 R6 2.52384 -0.00091 -0.00026 -0.00087 -0.00113 2.52271 R7 2.08844 -0.00006 0.00047 -0.00068 -0.00021 2.08823 R8 2.07442 -0.00009 0.00010 -0.00033 -0.00023 2.07419 R9 2.07469 -0.00013 -0.00001 -0.00032 -0.00033 2.07436 A1 2.12858 -0.00002 -0.00011 0.00002 -0.00009 2.12849 A2 2.14749 -0.00001 -0.00012 0.00015 0.00003 2.14753 A3 2.00710 0.00002 0.00024 -0.00017 0.00006 2.00716 A4 2.09404 -0.00004 -0.00077 0.00053 -0.00023 2.09381 A5 2.18961 0.00000 0.00044 -0.00032 0.00012 2.18973 A6 1.99950 0.00004 0.00034 -0.00021 0.00013 1.99962 A7 2.18945 0.00001 0.00031 -0.00014 0.00017 2.18962 A8 1.99951 0.00005 0.00042 -0.00024 0.00018 1.99969 A9 2.09419 -0.00006 -0.00071 0.00038 -0.00033 2.09386 A10 2.12863 -0.00002 -0.00010 -0.00003 -0.00013 2.12849 A11 2.14739 0.00000 -0.00015 0.00021 0.00006 2.14746 A12 2.00715 0.00002 0.00025 -0.00017 0.00008 2.00723 D1 -0.00448 -0.00003 -0.00060 0.00078 0.00018 -0.00430 D2 -3.13601 -0.00012 -0.00307 0.00060 -0.00247 -3.13848 D3 3.13054 0.00012 0.00185 0.00083 0.00269 3.13322 D4 -0.00100 0.00003 -0.00061 0.00065 0.00004 -0.00096 D5 -0.22513 0.00008 0.00146 -0.00204 -0.00058 -0.22571 D6 2.92641 -0.00002 -0.00139 -0.00197 -0.00336 2.92305 D7 2.92604 0.00000 -0.00089 -0.00221 -0.00310 2.92294 D8 -0.20561 -0.00010 -0.00373 -0.00215 -0.00588 -0.21148 D9 -3.13505 -0.00015 -0.00311 0.00001 -0.00310 -3.13814 D10 -0.00058 0.00003 -0.00034 0.00036 0.00002 -0.00056 D11 -0.00390 -0.00005 -0.00012 -0.00006 -0.00018 -0.00408 D12 3.13056 0.00013 0.00264 0.00029 0.00294 3.13350 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.002888 0.001800 NO RMS Displacement 0.001437 0.001200 NO Predicted change in Energy=-1.975985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655008 1.537230 -1.128745 2 6 0 -1.111670 0.998353 -0.034864 3 1 0 -2.503602 2.231283 -1.074266 4 1 0 -1.291419 1.327675 -2.143072 5 1 0 -1.513677 1.251120 0.962966 6 6 0 0.009218 0.078929 -0.018006 7 6 0 0.508092 -0.553512 -1.082551 8 1 0 0.452216 -0.087351 0.980606 9 1 0 1.359223 -1.242001 -1.003109 10 1 0 0.102941 -0.431502 -2.095428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334984 0.000000 3 H 1.097629 2.130247 0.000000 4 H 1.097711 2.141332 1.851551 0.000000 5 H 2.115913 1.105063 2.467992 3.114921 0.000000 6 C 2.475890 1.449832 3.473122 2.786921 2.157671 7 C 3.008710 2.475795 4.101884 2.811016 3.395347 8 H 3.395441 2.157700 4.281989 3.847068 2.378350 9 H 4.101890 3.473038 5.195208 3.863762 4.281899 10 H 2.810830 2.786698 3.863581 2.245265 3.846874 6 7 8 9 10 6 C 0.000000 7 C 1.334959 0.000000 8 H 1.105044 2.115903 0.000000 9 H 2.130211 1.097612 2.467996 0.000000 10 H 2.141263 1.097704 3.114871 1.851571 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 -1.504020 -0.507622 -0.033044 2 6 0 -0.723591 0.572802 0.043093 3 1 0 -2.597369 -0.440543 0.036795 4 1 0 -1.109433 -1.522405 -0.172634 5 1 0 -1.175955 1.572191 0.176337 6 6 0 0.723674 0.572799 -0.043141 7 6 0 1.503964 -0.507688 0.033076 8 1 0 1.176104 1.572144 -0.176328 9 1 0 2.597323 -0.440707 -0.036440 10 1 0 1.109168 -1.522424 0.172365 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8066950 5.8821402 4.6020727 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0083862456 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487856010109E-01 A.U. after 9 cycles Convg = 0.2504D-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 0.000054900 -0.000032933 0.000047019 2 6 -0.000030900 0.000010294 -0.000056753 3 1 -0.000017254 0.000016817 -0.000004901 4 1 -0.000003288 0.000000727 -0.000009691 5 1 -0.000008456 0.000000830 0.000035151 6 6 0.000002550 0.000009514 -0.000052697 7 6 -0.000036381 0.000027686 0.000022766 8 1 0.000009229 -0.000000152 0.000045516 9 1 0.000029198 -0.000020915 -0.000008747 10 1 0.000000400 -0.000011867 -0.000017664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056753 RMS 0.000027122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046767 RMS 0.000016698 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.99D-06 DEPred=-1.98D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 9.50D-03 DXNew= 1.7327D+00 2.8488D-02 Trust test= 1.01D+00 RLast= 9.50D-03 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.01722 0.02111 0.02290 0.03024 Eigenvalues --- 0.03070 0.04654 0.14383 0.15995 0.16000 Eigenvalues --- 0.16001 0.16021 0.16060 0.20295 0.21981 Eigenvalues --- 0.33135 0.33855 0.33873 0.33875 0.33875 Eigenvalues --- 0.34873 0.48332 0.61057 0.83820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.92533976D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98406 0.00678 0.00916 Iteration 1 RMS(Cart)= 0.00149004 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52275 -0.00005 0.00000 -0.00010 -0.00010 2.52266 R2 2.07422 0.00002 0.00001 0.00006 0.00006 2.07428 R3 2.07437 0.00001 0.00000 0.00001 0.00001 2.07439 R4 2.08827 0.00004 0.00002 0.00006 0.00008 2.08835 R5 2.73979 0.00000 0.00000 0.00002 0.00002 2.73980 R6 2.52271 0.00000 0.00001 -0.00003 -0.00002 2.52268 R7 2.08823 0.00004 0.00002 0.00010 0.00012 2.08835 R8 2.07419 0.00004 0.00001 0.00009 0.00009 2.07428 R9 2.07436 0.00001 0.00001 0.00003 0.00003 2.07439 A1 2.12849 0.00000 0.00000 0.00003 0.00003 2.12852 A2 2.14753 0.00000 0.00000 0.00004 0.00003 2.14756 A3 2.00716 -0.00001 0.00001 -0.00006 -0.00006 2.00711 A4 2.09381 0.00002 -0.00002 0.00012 0.00009 2.09390 A5 2.18973 -0.00001 0.00001 -0.00008 -0.00007 2.18966 A6 1.99962 0.00000 0.00001 -0.00004 -0.00003 1.99960 A7 2.18962 0.00001 0.00001 0.00001 0.00002 2.18964 A8 1.99969 -0.00002 0.00001 -0.00010 -0.00009 1.99960 A9 2.09386 0.00001 -0.00002 0.00009 0.00007 2.09393 A10 2.12849 0.00001 0.00000 0.00003 0.00003 2.12852 A11 2.14746 0.00001 -0.00001 0.00008 0.00008 2.14753 A12 2.00723 -0.00002 0.00001 -0.00012 -0.00011 2.00712 D1 -0.00430 0.00000 -0.00002 -0.00009 -0.00012 -0.00442 D2 -3.13848 0.00000 -0.00007 0.00020 0.00013 -3.13835 D3 3.13322 0.00000 0.00002 -0.00006 -0.00004 3.13318 D4 -0.00096 0.00000 -0.00002 0.00023 0.00021 -0.00075 D5 -0.22571 -0.00001 0.00006 -0.00295 -0.00289 -0.22861 D6 2.92305 -0.00001 0.00000 -0.00281 -0.00281 2.92024 D7 2.92294 -0.00001 0.00002 -0.00267 -0.00265 2.92028 D8 -0.21148 0.00000 -0.00004 -0.00253 -0.00257 -0.21405 D9 -3.13814 0.00000 -0.00006 -0.00010 -0.00016 -3.13830 D10 -0.00056 0.00000 -0.00001 -0.00012 -0.00013 -0.00069 D11 -0.00408 0.00000 0.00000 -0.00025 -0.00025 -0.00433 D12 3.13350 -0.00001 0.00005 -0.00027 -0.00023 3.13328 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003686 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-5.176438D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654649 1.537723 -1.128678 2 6 0 -1.112025 0.997972 -0.034936 3 1 0 -2.503698 2.231275 -1.074238 4 1 0 -1.290094 1.329438 -2.142928 5 1 0 -1.514945 1.249466 0.962896 6 6 0 0.009463 0.079266 -0.018157 7 6 0 0.507758 -0.553984 -1.082477 8 1 0 0.453399 -0.085701 0.980324 9 1 0 1.359526 -1.241777 -1.003137 10 1 0 0.101578 -0.433452 -2.095138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334933 0.000000 3 H 1.097662 2.130244 0.000000 4 H 1.097718 2.141310 1.851551 0.000000 5 H 2.115962 1.105108 2.468096 3.114980 0.000000 6 C 2.475808 1.449841 3.473101 2.786832 2.157697 7 C 3.008884 2.475805 4.102025 2.811425 3.395190 8 H 3.395182 2.157695 4.281824 3.846698 2.378518 9 H 4.102028 3.473104 5.195348 3.864034 4.281841 10 H 2.811390 2.786797 3.863997 2.246513 3.846679 6 7 8 9 10 6 C 0.000000 7 C 1.334946 0.000000 8 H 1.105105 2.115985 0.000000 9 H 2.130260 1.097662 2.468136 0.000000 10 H 2.141312 1.097722 3.114992 1.851564 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 -1.504068 -0.507567 -0.033478 2 6 0 -0.723602 0.572695 0.043669 3 1 0 -2.597405 -0.440595 0.037157 4 1 0 -1.109612 -1.522187 -0.174676 5 1 0 -1.175792 1.571999 0.178497 6 6 0 0.723606 0.572707 -0.043666 7 6 0 1.504071 -0.507572 0.033481 8 1 0 1.175778 1.572011 -0.178527 9 1 0 2.597412 -0.440613 -0.037107 10 1 0 1.109578 -1.522189 0.174625 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8086866 5.8814298 4.6021494 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0078890116 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487855191187E-01 A.U. after 9 cycles Convg = 0.2845D-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 0.000001878 -0.000000548 -0.000006679 2 6 -0.000005235 -0.000004036 0.000009546 3 1 -0.000001531 0.000005505 -0.000004155 4 1 0.000002161 0.000000117 -0.000004602 5 1 -0.000001171 -0.000006218 0.000006968 6 6 0.000012938 0.000000111 -0.000008359 7 6 -0.000009073 0.000008722 0.000006786 8 1 0.000000861 0.000003482 0.000006465 9 1 0.000000914 -0.000003899 -0.000003813 10 1 -0.000001743 -0.000003235 -0.000002158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012938 RMS 0.000005455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015268 RMS 0.000006252 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -8.19D-08 DEPred=-5.18D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 5.50D-03 DXMaxT set to 1.03D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.01743 0.02144 0.02287 0.03022 Eigenvalues --- 0.03072 0.04675 0.13821 0.15976 0.16000 Eigenvalues --- 0.16010 0.16017 0.16340 0.20903 0.22557 Eigenvalues --- 0.33236 0.33864 0.33873 0.33875 0.34009 Eigenvalues --- 0.37783 0.49663 0.66635 0.87473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.91534768D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.60299 -1.54804 -0.03390 -0.02105 Iteration 1 RMS(Cart)= 0.00457875 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52266 0.00001 -0.00018 0.00010 -0.00008 2.52258 R2 2.07428 0.00000 0.00008 -0.00001 0.00007 2.07435 R3 2.07439 0.00000 0.00001 0.00002 0.00003 2.07442 R4 2.08835 0.00001 0.00008 -0.00002 0.00006 2.08841 R5 2.73980 0.00000 0.00003 0.00006 0.00009 2.73989 R6 2.52268 -0.00001 -0.00008 -0.00003 -0.00011 2.52257 R7 2.08835 0.00001 0.00014 -0.00003 0.00010 2.08845 R8 2.07428 0.00000 0.00013 -0.00004 0.00009 2.07437 R9 2.07439 0.00000 0.00004 -0.00001 0.00003 2.07442 A1 2.12852 0.00001 0.00005 0.00009 0.00013 2.12865 A2 2.14756 0.00000 0.00006 -0.00007 -0.00001 2.14755 A3 2.00711 0.00000 -0.00011 -0.00002 -0.00012 2.00698 A4 2.09390 0.00001 0.00020 0.00013 0.00033 2.09423 A5 2.18966 -0.00002 -0.00014 -0.00015 -0.00029 2.18937 A6 1.99960 0.00000 -0.00006 0.00002 -0.00004 1.99956 A7 2.18964 -0.00001 0.00002 -0.00017 -0.00016 2.18948 A8 1.99960 0.00000 -0.00017 0.00007 -0.00010 1.99950 A9 2.09393 0.00001 0.00015 0.00010 0.00025 2.09417 A10 2.12852 0.00000 0.00005 0.00006 0.00011 2.12864 A11 2.14753 0.00000 0.00014 -0.00007 0.00007 2.14761 A12 2.00712 0.00000 -0.00019 0.00000 -0.00019 2.00694 D1 -0.00442 0.00000 -0.00013 0.00019 0.00005 -0.00436 D2 -3.13835 0.00000 0.00033 -0.00001 0.00031 -3.13803 D3 3.13318 0.00000 -0.00007 0.00003 -0.00004 3.13314 D4 -0.00075 0.00000 0.00039 -0.00017 0.00022 -0.00053 D5 -0.22861 -0.00001 -0.00479 -0.00393 -0.00872 -0.23732 D6 2.92024 0.00000 -0.00457 -0.00388 -0.00845 2.91179 D7 2.92028 -0.00001 -0.00435 -0.00412 -0.00847 2.91181 D8 -0.21405 0.00000 -0.00414 -0.00407 -0.00820 -0.22225 D9 -3.13830 0.00000 -0.00017 0.00010 -0.00007 -3.13837 D10 -0.00069 0.00000 -0.00018 -0.00005 -0.00024 -0.00093 D11 -0.00433 0.00000 -0.00040 0.00005 -0.00035 -0.00468 D12 3.13328 0.00000 -0.00041 -0.00010 -0.00052 3.13276 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010434 0.001800 NO RMS Displacement 0.004579 0.001200 NO Predicted change in Energy=-9.724777D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653538 1.539105 -1.128543 2 6 0 -1.112996 0.996865 -0.035051 3 1 0 -2.503984 2.231028 -1.074398 4 1 0 -1.285756 1.334726 -2.142440 5 1 0 -1.518905 1.244244 0.962636 6 6 0 0.010353 0.080357 -0.018473 7 6 0 0.506672 -0.555295 -1.082209 8 1 0 0.457239 -0.080625 0.979401 9 1 0 1.360061 -1.241207 -1.003353 10 1 0 0.097168 -0.438973 -2.094040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334892 0.000000 3 H 1.097701 2.130316 0.000000 4 H 1.097735 2.141282 1.851526 0.000000 5 H 2.116152 1.105141 2.468527 3.115131 0.000000 6 C 2.475628 1.449887 3.473075 2.786499 2.157739 7 C 3.009181 2.475695 4.102159 2.812307 3.394510 8 H 3.394456 2.157715 4.281433 3.845406 2.379223 9 H 4.102144 3.473123 5.195412 3.864363 4.281474 10 H 2.812464 2.786676 3.864527 2.249630 3.845540 6 7 8 9 10 6 C 0.000000 7 C 1.334886 0.000000 8 H 1.105159 2.116127 0.000000 9 H 2.130313 1.097709 2.468472 0.000000 10 H 2.141312 1.097736 3.115141 1.851506 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 -1.504173 -0.507387 -0.034751 2 6 0 -0.723553 0.572498 0.045355 3 1 0 -2.597412 -0.440839 0.038360 4 1 0 -1.110014 -1.521411 -0.181094 5 1 0 -1.175128 1.571407 0.185348 6 6 0 0.723496 0.572480 -0.045324 7 6 0 1.504206 -0.507337 0.034721 8 1 0 1.175048 1.571422 -0.185296 9 1 0 2.597428 -0.440717 -0.038717 10 1 0 1.110220 -1.521383 0.181388 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8118089 5.8800194 4.6027394 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073659371 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487853964752E-01 A.U. after 10 cycles Convg = 0.1762D-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 -0.000045998 0.000035227 -0.000041895 2 6 0.000013770 -0.000027715 0.000047968 3 1 0.000016165 -0.000014053 0.000004981 4 1 0.000012853 -0.000004235 0.000006670 5 1 0.000005713 -0.000000756 -0.000025641 6 6 -0.000007626 0.000023492 0.000073891 7 6 0.000041568 -0.000045611 -0.000048029 8 1 -0.000004159 0.000005677 -0.000033409 9 1 -0.000023276 0.000012605 0.000007035 10 1 -0.000009010 0.000015370 0.000008430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073891 RMS 0.000028438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038531 RMS 0.000016309 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.23D-07 DEPred=-9.72D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.70D-02 DXMaxT set to 1.03D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.01742 0.02110 0.02316 0.03066 Eigenvalues --- 0.03124 0.04632 0.14192 0.15988 0.16000 Eigenvalues --- 0.16012 0.16054 0.16767 0.20946 0.23110 Eigenvalues --- 0.33329 0.33872 0.33875 0.33915 0.34024 Eigenvalues --- 0.40071 0.51193 0.66520 0.87350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.26170519D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66153 -1.47955 0.79976 0.01466 0.00360 Iteration 1 RMS(Cart)= 0.00269727 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52258 0.00004 0.00004 -0.00005 -0.00001 2.52257 R2 2.07435 -0.00002 0.00000 -0.00005 -0.00004 2.07431 R3 2.07442 0.00000 0.00001 -0.00001 0.00000 2.07442 R4 2.08841 -0.00003 -0.00002 -0.00005 -0.00007 2.08835 R5 2.73989 -0.00001 0.00004 -0.00001 0.00004 2.73993 R6 2.52257 0.00004 -0.00004 0.00008 0.00004 2.52261 R7 2.08845 -0.00003 -0.00002 -0.00005 -0.00007 2.08838 R8 2.07437 -0.00003 -0.00001 -0.00002 -0.00004 2.07433 R9 2.07442 0.00000 0.00000 0.00001 0.00001 2.07443 A1 2.12865 0.00000 0.00007 -0.00001 0.00006 2.12871 A2 2.14755 -0.00002 -0.00003 -0.00009 -0.00012 2.14743 A3 2.00698 0.00001 -0.00003 0.00010 0.00006 2.00705 A4 2.09423 0.00000 0.00013 -0.00001 0.00013 2.09436 A5 2.18937 -0.00001 -0.00013 -0.00007 -0.00021 2.18916 A6 1.99956 0.00001 0.00000 0.00008 0.00007 1.99963 A7 2.18948 -0.00003 -0.00012 -0.00010 -0.00022 2.18926 A8 1.99950 0.00002 0.00001 0.00006 0.00007 1.99958 A9 2.09417 0.00001 0.00010 0.00004 0.00015 2.09432 A10 2.12864 0.00000 0.00005 0.00002 0.00007 2.12870 A11 2.14761 -0.00002 -0.00002 -0.00010 -0.00012 2.14749 A12 2.00694 0.00002 -0.00003 0.00009 0.00005 2.00699 D1 -0.00436 0.00000 0.00012 -0.00021 -0.00009 -0.00445 D2 -3.13803 0.00000 0.00010 0.00008 0.00018 -3.13786 D3 3.13314 -0.00001 -0.00001 -0.00021 -0.00022 3.13292 D4 -0.00053 0.00000 -0.00003 0.00008 0.00005 -0.00048 D5 -0.23732 0.00000 -0.00337 -0.00183 -0.00520 -0.24252 D6 2.91179 0.00000 -0.00325 -0.00186 -0.00511 2.90669 D7 2.91181 0.00000 -0.00339 -0.00156 -0.00494 2.90687 D8 -0.22225 0.00000 -0.00327 -0.00158 -0.00485 -0.22711 D9 -3.13837 0.00001 0.00009 0.00004 0.00013 -3.13824 D10 -0.00093 0.00000 -0.00005 0.00018 0.00013 -0.00080 D11 -0.00468 0.00001 -0.00003 0.00007 0.00004 -0.00464 D12 3.13276 0.00000 -0.00017 0.00021 0.00003 3.13279 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005749 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-2.687954D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652864 1.539835 -1.128477 2 6 0 -1.113585 0.996163 -0.035077 3 1 0 -2.504130 2.230728 -1.074561 4 1 0 -1.282979 1.337734 -2.142068 5 1 0 -1.521282 1.241237 0.962410 6 6 0 0.010888 0.081005 -0.018569 7 6 0 0.505982 -0.556055 -1.082060 8 1 0 0.459621 -0.077582 0.978822 9 1 0 1.360204 -1.240938 -1.003567 10 1 0 0.094458 -0.441899 -2.093324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334888 0.000000 3 H 1.097677 2.130327 0.000000 4 H 1.097736 2.141209 1.851545 0.000000 5 H 2.116196 1.105106 2.468670 3.115106 0.000000 6 C 2.475511 1.449906 3.473003 2.786164 2.157778 7 C 3.009240 2.475591 4.102071 2.812549 3.394101 8 H 3.394016 2.157753 4.281180 3.844441 2.379818 9 H 4.102058 3.473072 5.195246 3.864214 4.281265 10 H 2.812709 2.786355 3.864385 2.250956 3.844616 6 7 8 9 10 6 C 0.000000 7 C 1.334907 0.000000 8 H 1.105124 2.116205 0.000000 9 H 2.130354 1.097690 2.468666 0.000000 10 H 2.141266 1.097742 3.115149 1.851526 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 -1.504177 -0.507301 -0.035492 2 6 0 -0.723506 0.572410 0.046374 3 1 0 -2.597309 -0.441049 0.039111 4 1 0 -1.110038 -1.520875 -0.184983 5 1 0 -1.174811 1.570981 0.189335 6 6 0 0.723435 0.572414 -0.046315 7 6 0 1.504226 -0.507240 0.035473 8 1 0 1.174676 1.571016 -0.189403 9 1 0 2.597342 -0.440914 -0.039495 10 1 0 1.110270 -1.520857 0.185198 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8121667 5.8796073 4.6032978 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0076406560 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487853514063E-01 A.U. after 9 cycles Convg = 0.6315D-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 -0.000035998 0.000028149 -0.000040327 2 6 0.000027305 -0.000021444 0.000033526 3 1 0.000004355 -0.000007623 0.000005256 4 1 0.000009435 -0.000003620 0.000002002 5 1 -0.000000960 0.000000168 -0.000008896 6 6 -0.000002507 0.000006798 0.000031074 7 6 0.000025285 -0.000019039 -0.000022207 8 1 -0.000001528 -0.000001314 -0.000018657 9 1 -0.000015745 0.000008070 0.000009212 10 1 -0.000009643 0.000009856 0.000009017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040327 RMS 0.000018138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042943 RMS 0.000011103 Search for a local minimum. Step number 10 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 3 4 5 6 7 8 9 10 DE= -4.51D-08 DEPred=-2.69D-08 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.01D-02 DXMaxT set to 1.03D+00 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.01796 0.02111 0.02302 0.03094 Eigenvalues --- 0.03138 0.04628 0.14677 0.15996 0.16000 Eigenvalues --- 0.16002 0.16075 0.16811 0.19935 0.22443 Eigenvalues --- 0.33258 0.33870 0.33875 0.33897 0.34047 Eigenvalues --- 0.37304 0.48462 0.68130 0.83927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.29834223D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36026 -0.17065 -0.81732 0.62252 0.00519 Iteration 1 RMS(Cart)= 0.00112154 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52257 0.00004 0.00005 0.00001 0.00005 2.52263 R2 2.07431 -0.00001 -0.00004 0.00001 -0.00003 2.07428 R3 2.07442 0.00000 0.00000 0.00001 0.00001 2.07443 R4 2.08835 -0.00001 -0.00006 0.00004 -0.00003 2.08832 R5 2.73993 -0.00001 0.00002 -0.00002 0.00000 2.73993 R6 2.52261 0.00000 0.00001 0.00000 0.00002 2.52263 R7 2.08838 -0.00002 -0.00008 0.00002 -0.00005 2.08833 R8 2.07433 -0.00002 -0.00005 0.00001 -0.00005 2.07429 R9 2.07443 0.00000 -0.00001 0.00001 0.00000 2.07443 A1 2.12871 0.00000 0.00003 -0.00003 0.00000 2.12871 A2 2.14743 -0.00001 -0.00007 -0.00003 -0.00010 2.14733 A3 2.00705 0.00001 0.00003 0.00006 0.00009 2.00714 A4 2.09436 0.00000 0.00005 -0.00004 0.00001 2.09437 A5 2.18916 0.00000 -0.00009 0.00002 -0.00007 2.18909 A6 1.99963 0.00001 0.00004 0.00002 0.00006 1.99969 A7 2.18926 -0.00002 -0.00012 -0.00002 -0.00014 2.18912 A8 1.99958 0.00002 0.00006 0.00004 0.00010 1.99968 A9 2.09432 0.00000 0.00006 -0.00002 0.00004 2.09436 A10 2.12870 0.00000 0.00003 -0.00002 0.00000 2.12871 A11 2.14749 -0.00002 -0.00008 -0.00006 -0.00014 2.14735 A12 2.00699 0.00002 0.00005 0.00008 0.00013 2.00712 D1 -0.00445 0.00000 0.00005 -0.00010 -0.00005 -0.00451 D2 -3.13786 0.00000 0.00005 -0.00020 -0.00015 -3.13801 D3 3.13292 0.00000 -0.00007 0.00002 -0.00005 3.13287 D4 -0.00048 0.00000 -0.00007 -0.00008 -0.00015 -0.00063 D5 -0.24252 0.00000 -0.00171 -0.00038 -0.00209 -0.24461 D6 2.90669 0.00000 -0.00166 -0.00027 -0.00193 2.90476 D7 2.90687 0.00000 -0.00170 -0.00048 -0.00218 2.90469 D8 -0.22711 0.00000 -0.00166 -0.00036 -0.00202 -0.22913 D9 -3.13824 0.00001 0.00015 0.00010 0.00025 -3.13799 D10 -0.00080 0.00000 0.00008 0.00001 0.00010 -0.00071 D11 -0.00464 0.00000 0.00010 -0.00002 0.00008 -0.00457 D12 3.13279 0.00000 0.00004 -0.00011 -0.00007 3.13272 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002383 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-1.010322D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652570 1.540137 -1.128480 2 6 0 -1.113745 0.995931 -0.035087 3 1 0 -2.504292 2.230451 -1.074651 4 1 0 -1.281741 1.338995 -2.141921 5 1 0 -1.522278 1.239997 0.962289 6 6 0 0.011178 0.081323 -0.018586 7 6 0 0.505706 -0.556328 -1.081998 8 1 0 0.460647 -0.076388 0.978581 9 1 0 1.360141 -1.240923 -1.003639 10 1 0 0.093268 -0.442969 -2.092978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334916 0.000000 3 H 1.097662 2.130341 0.000000 4 H 1.097741 2.141183 1.851592 0.000000 5 H 2.116217 1.105091 2.468699 3.115089 0.000000 6 C 2.475491 1.449907 3.472983 2.786024 2.157806 7 C 3.009232 2.475510 4.101985 2.812588 3.393908 8 H 3.393898 2.157800 4.281137 3.844055 2.380153 9 H 4.101988 3.472998 5.195125 3.864092 4.281142 10 H 2.812635 2.786077 3.864127 2.251319 3.844089 6 7 8 9 10 6 C 0.000000 7 C 1.334917 0.000000 8 H 1.105096 2.116213 0.000000 9 H 2.130344 1.097665 2.468689 0.000000 10 H 2.141197 1.097741 3.115096 1.851583 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 -1.504187 -0.507252 -0.035791 2 6 0 -0.723453 0.572397 0.046744 3 1 0 -2.597255 -0.441096 0.039619 4 1 0 -1.110041 -1.520624 -0.186666 5 1 0 -1.174653 1.570805 0.191059 6 6 0 0.723437 0.572393 -0.046753 7 6 0 1.504195 -0.507241 0.035780 8 1 0 1.174635 1.570816 -0.191002 9 1 0 2.597265 -0.441057 -0.039622 10 1 0 1.110098 -1.520621 0.186728 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8118571 5.8795562 4.6035816 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0078765160 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487853390300E-01 A.U. after 8 cycles Convg = 0.9642D-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 -0.000008901 0.000002562 -0.000008809 2 6 0.000003945 -0.000005265 0.000002508 3 1 0.000001814 -0.000000995 0.000002752 4 1 0.000003454 0.000000856 0.000002155 5 1 0.000001182 0.000002338 -0.000001247 6 6 -0.000002866 -0.000000340 0.000007286 7 6 0.000004604 -0.000007464 -0.000007227 8 1 0.000000858 0.000000840 -0.000003649 9 1 -0.000002379 0.000003504 0.000003345 10 1 -0.000001711 0.000003964 0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008901 RMS 0.000004131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005876 RMS 0.000002397 Search for a local minimum. Step number 11 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 3 4 5 6 7 8 9 10 11 DE= -1.24D-08 DEPred=-1.01D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.14D-03 DXMaxT set to 1.03D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.01894 0.02110 0.02311 0.02860 Eigenvalues --- 0.03264 0.04653 0.13091 0.14759 0.15999 Eigenvalues --- 0.16001 0.16064 0.16159 0.19405 0.21807 Eigenvalues --- 0.33243 0.33754 0.33875 0.33902 0.34020 Eigenvalues --- 0.35262 0.47767 0.66958 0.84849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.92762258D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.96666 0.17099 -0.22847 0.06962 0.02119 Iteration 1 RMS(Cart)= 0.00007448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52263 0.00001 0.00001 0.00001 0.00001 2.52264 R2 2.07428 0.00000 -0.00001 0.00001 -0.00001 2.07427 R3 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R4 2.08832 0.00000 -0.00002 0.00001 0.00000 2.08832 R5 2.73993 0.00000 0.00000 0.00000 -0.00001 2.73992 R6 2.52263 0.00000 0.00002 -0.00001 0.00001 2.52263 R7 2.08833 0.00000 -0.00002 0.00001 -0.00001 2.08832 R8 2.07429 0.00000 -0.00001 0.00000 -0.00001 2.07427 R9 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A1 2.12871 0.00000 0.00000 -0.00001 -0.00002 2.12869 A2 2.14733 0.00000 -0.00001 0.00000 -0.00002 2.14731 A3 2.00714 0.00000 0.00002 0.00002 0.00003 2.00717 A4 2.09437 0.00000 -0.00001 -0.00001 -0.00002 2.09435 A5 2.18909 0.00000 0.00000 0.00001 0.00001 2.18911 A6 1.99969 0.00000 0.00001 -0.00001 0.00001 1.99970 A7 2.18912 0.00000 -0.00001 0.00000 -0.00001 2.18911 A8 1.99968 0.00000 0.00002 0.00001 0.00002 1.99970 A9 2.09436 0.00000 -0.00001 -0.00001 -0.00001 2.09435 A10 2.12871 0.00000 0.00000 -0.00001 -0.00002 2.12869 A11 2.14735 0.00000 -0.00002 -0.00001 -0.00003 2.14732 A12 2.00712 0.00001 0.00002 0.00003 0.00005 2.00717 D1 -0.00451 0.00000 -0.00001 -0.00001 -0.00003 -0.00453 D2 -3.13801 0.00000 0.00000 0.00002 0.00002 -3.13799 D3 3.13287 0.00000 -0.00002 -0.00009 -0.00011 3.13276 D4 -0.00063 0.00000 -0.00001 -0.00005 -0.00007 -0.00070 D5 -0.24461 0.00000 0.00021 -0.00006 0.00015 -0.24446 D6 2.90476 0.00000 0.00019 -0.00010 0.00009 2.90485 D7 2.90469 0.00000 0.00022 -0.00003 0.00019 2.90488 D8 -0.22913 0.00000 0.00020 -0.00007 0.00013 -0.22900 D9 -3.13799 0.00000 0.00002 -0.00005 -0.00003 -3.13803 D10 -0.00071 0.00000 0.00004 -0.00003 0.00001 -0.00070 D11 -0.00457 0.00000 0.00004 -0.00001 0.00003 -0.00454 D12 3.13272 0.00000 0.00006 0.00002 0.00008 3.13280 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-9.686726D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3349 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1051 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.966 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0329 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.0007 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9987 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.4259 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5739 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.4275 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.5731 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9979 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.9659 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.0341 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9996 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.2582 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.7945 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.5003 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.036 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -14.0152 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 166.4303 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 166.4264 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -13.1281 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -179.7938 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -0.0405 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -0.2616 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 179.4917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652570 1.540137 -1.128480 2 6 0 -1.113745 0.995931 -0.035087 3 1 0 -2.504292 2.230451 -1.074651 4 1 0 -1.281741 1.338995 -2.141921 5 1 0 -1.522278 1.239997 0.962289 6 6 0 0.011178 0.081323 -0.018586 7 6 0 0.505706 -0.556328 -1.081998 8 1 0 0.460647 -0.076388 0.978581 9 1 0 1.360141 -1.240923 -1.003639 10 1 0 0.093268 -0.442969 -2.092978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334916 0.000000 3 H 1.097662 2.130341 0.000000 4 H 1.097741 2.141183 1.851592 0.000000 5 H 2.116217 1.105091 2.468699 3.115089 0.000000 6 C 2.475491 1.449907 3.472983 2.786024 2.157806 7 C 3.009232 2.475510 4.101985 2.812588 3.393908 8 H 3.393898 2.157800 4.281137 3.844055 2.380153 9 H 4.101988 3.472998 5.195125 3.864092 4.281142 10 H 2.812635 2.786077 3.864127 2.251319 3.844089 6 7 8 9 10 6 C 0.000000 7 C 1.334917 0.000000 8 H 1.105096 2.116213 0.000000 9 H 2.130344 1.097665 2.468689 0.000000 10 H 2.141197 1.097741 3.115096 1.851583 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 -1.504187 -0.507252 -0.035791 2 6 0 -0.723453 0.572397 0.046744 3 1 0 -2.597255 -0.441096 0.039619 4 1 0 -1.110041 -1.520624 -0.186666 5 1 0 -1.174653 1.570805 0.191059 6 6 0 0.723437 0.572393 -0.046753 7 6 0 1.504195 -0.507241 0.035780 8 1 0 1.174635 1.570816 -0.191002 9 1 0 2.597265 -0.441057 -0.039622 10 1 0 1.110098 -1.520621 0.186728 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8118571 5.8795562 4.6035816 ********************************************************************** 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 -- -1.32748 -1.12530 -0.88742 -0.70175 -0.61902 Alpha occ. eigenvalues -- -0.55059 -0.51614 -0.45259 -0.43704 -0.43596 Alpha occ. eigenvalues -- -0.34456 Alpha virt. eigenvalues -- 0.01796 0.08357 0.14490 0.14595 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208332 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136759 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887339 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887837 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879730 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136759 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 4.208333 0.000000 0.000000 0.000000 8 H 0.000000 0.879733 0.000000 0.000000 9 H 0.000000 0.000000 0.887340 0.000000 10 H 0.000000 0.000000 0.000000 0.887838 Mulliken atomic charges: 1 1 C -0.208332 2 C -0.136759 3 H 0.112661 4 H 0.112163 5 H 0.120270 6 C -0.136759 7 C -0.208333 8 H 0.120267 9 H 0.112660 10 H 0.112162 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016491 2 C -0.016489 6 C -0.016492 7 C 0.016490 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= -0.0354 Z= 0.0001 Tot= 0.0354 N-N= 7.000787651601D+01 E-N=-1.117236634909D+02 KE=-1.339883356669D+01 1|1|UNPC-CHWS-272|FOpt|RAM1|ZDO|C4H6|JL5810|11-Mar-2013|0||# opt freq am1||Cis-butadiene AM1 optimisation frequency||0,1|C,-1.6525695892,1.5 401370453,-1.1284799578|C,-1.113744948,0.995930817,-0.0350872131|H,-2. 5042917176,2.2304513783,-1.0746507956|H,-1.2817412469,1.3389945612,-2. 1419213922|H,-1.5222779385,1.2399968682,0.9622889975|C,0.0111778885,0. 0813233421,-0.0185858494|C,0.5057056814,-0.5563284052,-1.0819982907|H, 0.4606473947,-0.0763876867,0.9785807532|H,1.3601405892,-1.2409233713,- 1.003638524|H,0.0932675565,-0.4429687189,-2.092978328||Version=EM64W-G 09RevC.01|State=1-A|HF=0.0487853|RMSD=9.642e-009|RMSF=4.131e-006|Dipol e=-0.0003123,-0.000635,-0.0139138|PG=C01 [X(C4H6)]||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 12:29:52 2013. 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: H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_AM1_opt_freq.chk ---------------------------------------- Cis-butadiene AM1 optimisation frequency ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6525695892,1.5401370453,-1.1284799578 C,0,-1.113744948,0.995930817,-0.0350872131 H,0,-2.5042917176,2.2304513783,-1.0746507956 H,0,-1.2817412469,1.3389945612,-2.1419213922 H,0,-1.5222779385,1.2399968682,0.9622889975 C,0,0.0111778885,0.0813233421,-0.0185858494 C,0,0.5057056814,-0.5563284052,-1.0819982907 H,0,0.4606473947,-0.0763876867,0.9785807532 H,0,1.3601405892,-1.2409233713,-1.003638524 H,0,0.0932675565,-0.4429687189,-2.092978328 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.1051 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4499 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3349 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1051 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.966 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0329 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.0007 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.9987 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.4259 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5739 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 125.4275 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 114.5731 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.9979 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.9659 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.0341 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.9996 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.2582 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.7945 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 179.5003 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -0.036 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) -14.0152 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 166.4303 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) 166.4264 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) -13.1281 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) -179.7938 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) -0.0405 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) -0.2616 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 179.4917 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 -1.652570 1.540137 -1.128480 2 6 0 -1.113745 0.995931 -0.035087 3 1 0 -2.504292 2.230451 -1.074651 4 1 0 -1.281741 1.338995 -2.141921 5 1 0 -1.522278 1.239997 0.962289 6 6 0 0.011178 0.081323 -0.018586 7 6 0 0.505706 -0.556328 -1.081998 8 1 0 0.460647 -0.076388 0.978581 9 1 0 1.360141 -1.240923 -1.003639 10 1 0 0.093268 -0.442969 -2.092978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334916 0.000000 3 H 1.097662 2.130341 0.000000 4 H 1.097741 2.141183 1.851592 0.000000 5 H 2.116217 1.105091 2.468699 3.115089 0.000000 6 C 2.475491 1.449907 3.472983 2.786024 2.157806 7 C 3.009232 2.475510 4.101985 2.812588 3.393908 8 H 3.393898 2.157800 4.281137 3.844055 2.380153 9 H 4.101988 3.472998 5.195125 3.864092 4.281142 10 H 2.812635 2.786077 3.864127 2.251319 3.844089 6 7 8 9 10 6 C 0.000000 7 C 1.334917 0.000000 8 H 1.105096 2.116213 0.000000 9 H 2.130344 1.097665 2.468689 0.000000 10 H 2.141197 1.097741 3.115096 1.851583 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 -1.504187 -0.507252 -0.035791 2 6 0 -0.723453 0.572397 0.046744 3 1 0 -2.597255 -0.441096 0.039619 4 1 0 -1.110041 -1.520624 -0.186666 5 1 0 -1.174653 1.570805 0.191059 6 6 0 0.723437 0.572393 -0.046753 7 6 0 1.504195 -0.507241 0.035780 8 1 0 1.174635 1.570816 -0.191002 9 1 0 2.597265 -0.441057 -0.039622 10 1 0 1.110098 -1.520621 0.186728 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8118571 5.8795562 4.6035816 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0078765160 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 22 NBsUse= 22 1.00D-04 NBFU= 22 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_AM1_opt_freq.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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. SCF Done: E(RAM1) = 0.487853390299E-01 A.U. after 2 cycles Convg = 0.1076D-08 -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=801769. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 33 RMS=3.98D-01 Max=3.61D+00 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.36D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 33 RMS=5.11D-03 Max=2.18D-02 LinEq1: Iter= 3 NonCon= 33 RMS=4.14D-04 Max=2.27D-03 LinEq1: Iter= 4 NonCon= 33 RMS=4.25D-05 Max=1.71D-04 LinEq1: Iter= 5 NonCon= 33 RMS=4.49D-06 Max=2.10D-05 LinEq1: Iter= 6 NonCon= 33 RMS=6.61D-07 Max=2.76D-06 LinEq1: Iter= 7 NonCon= 5 RMS=8.50D-08 Max=2.98D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.19D-09 Max=3.74D-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) (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 -- -1.32748 -1.12530 -0.88742 -0.70175 -0.61902 Alpha occ. eigenvalues -- -0.55059 -0.51614 -0.45259 -0.43704 -0.43596 Alpha occ. eigenvalues -- -0.34456 Alpha virt. eigenvalues -- 0.01796 0.08357 0.14490 0.14595 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208332 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136759 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887339 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887837 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879730 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136759 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 4.208333 0.000000 0.000000 0.000000 8 H 0.000000 0.879733 0.000000 0.000000 9 H 0.000000 0.000000 0.887340 0.000000 10 H 0.000000 0.000000 0.000000 0.887838 Mulliken atomic charges: 1 1 C -0.208332 2 C -0.136759 3 H 0.112661 4 H 0.112163 5 H 0.120270 6 C -0.136759 7 C -0.208333 8 H 0.120267 9 H 0.112660 10 H 0.112162 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016491 2 C -0.016489 6 C -0.016492 7 C 0.016490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.194396 2 C -0.086206 3 H 0.104438 4 H 0.082547 5 H 0.093619 6 C -0.086205 7 C -0.194396 8 H 0.093615 9 H 0.104436 10 H 0.082547 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007412 2 C 0.007413 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.007410 7 C -0.007413 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= -0.0354 Z= 0.0001 Tot= 0.0354 N-N= 7.000787651601D+01 E-N=-1.117236634895D+02 KE=-1.339883356731D+01 Exact polarizability: 54.991 0.000 43.445 0.446 0.000 7.383 Approx polarizability: 34.612 0.000 33.527 0.419 0.000 5.308 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2993 -0.2521 -0.1315 0.0437 0.9511 3.4568 Low frequencies --- 53.6673 304.4164 480.2972 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 A Frequencies -- 53.6673 304.4164 480.2972 Red. masses -- 1.4973 2.5656 1.1703 Frc consts -- 0.0025 0.1401 0.1591 IR Inten -- 0.0252 0.0412 7.6855 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.08 0.23 -0.07 0.00 -0.01 -0.01 0.04 2 6 -0.01 0.01 -0.12 0.00 0.10 0.01 0.02 -0.03 -0.07 3 1 0.00 0.01 -0.11 0.22 -0.36 0.03 0.02 0.00 0.54 4 1 0.03 -0.06 0.46 0.48 0.03 -0.05 -0.11 0.02 -0.37 5 1 -0.05 0.05 -0.49 -0.11 0.03 0.04 0.04 -0.06 0.21 6 6 0.01 0.01 0.12 0.00 0.10 -0.01 0.02 0.03 -0.07 7 6 -0.01 -0.01 -0.08 -0.23 -0.07 0.00 -0.01 0.01 0.04 8 1 0.05 0.05 0.49 0.11 0.03 -0.04 0.04 0.06 0.21 9 1 0.00 0.01 0.11 -0.22 -0.36 -0.03 0.02 0.00 0.54 10 1 -0.03 -0.06 -0.46 -0.48 0.03 0.05 -0.11 -0.02 -0.37 4 5 6 A A A Frequencies -- 593.5922 696.4615 942.5488 Red. masses -- 2.0386 1.3090 1.1504 Frc consts -- 0.4232 0.3741 0.6021 IR Inten -- 0.6046 0.2135 39.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.01 0.01 0.01 -0.01 0.00 0.00 -0.02 2 6 -0.11 0.17 -0.01 0.01 -0.01 0.12 0.00 -0.01 0.08 3 1 0.06 -0.36 0.14 -0.03 0.05 -0.56 0.02 0.01 0.19 4 1 0.45 0.21 -0.13 0.05 -0.04 0.39 -0.05 0.02 -0.27 5 1 -0.01 0.19 0.04 0.03 0.00 0.14 -0.06 0.06 -0.61 6 6 -0.11 -0.17 -0.01 -0.01 -0.01 -0.12 0.00 0.01 0.08 7 6 0.07 -0.05 0.01 -0.01 0.01 0.01 0.00 0.00 -0.02 8 1 -0.01 -0.19 0.04 -0.03 0.00 -0.14 -0.06 -0.06 -0.61 9 1 0.06 0.36 0.14 0.03 0.05 0.56 0.02 -0.01 0.19 10 1 0.45 -0.21 -0.13 -0.05 -0.04 -0.39 -0.05 -0.02 -0.27 7 8 9 A A A Frequencies -- 957.6494 996.7089 1052.0951 Red. masses -- 1.3899 1.4289 1.3792 Frc consts -- 0.7510 0.8364 0.8995 IR Inten -- 0.0124 0.5998 1.1986 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.12 2 6 0.06 0.00 -0.01 0.02 -0.02 0.14 0.00 0.00 -0.05 3 1 0.13 0.54 0.05 0.02 0.04 0.03 -0.03 0.06 -0.48 4 1 -0.36 -0.18 0.02 -0.03 0.02 -0.23 -0.03 0.06 -0.50 5 1 -0.07 -0.07 0.06 -0.03 0.08 -0.65 0.00 0.00 0.02 6 6 -0.06 0.00 0.01 -0.02 -0.02 -0.14 0.00 0.00 0.05 7 6 -0.12 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.12 8 1 0.07 -0.07 -0.06 0.03 0.08 0.65 0.00 0.00 -0.02 9 1 -0.13 0.54 -0.05 -0.02 0.04 -0.03 0.03 0.06 0.48 10 1 0.36 -0.18 -0.02 0.03 0.02 0.23 0.03 0.06 0.50 10 11 12 A A A Frequencies -- 1054.6016 1085.0689 1186.2791 Red. masses -- 1.3377 1.6535 1.4406 Frc consts -- 0.8765 1.1470 1.1944 IR Inten -- 91.6939 2.8022 0.0442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.12 -0.12 0.03 0.01 0.04 0.05 0.00 2 6 0.00 0.00 -0.03 0.08 -0.09 0.00 0.10 -0.07 -0.03 3 1 -0.03 0.05 -0.48 -0.13 -0.48 -0.04 0.05 0.05 0.02 4 1 -0.02 0.07 -0.50 0.35 0.18 0.00 0.21 0.10 0.00 5 1 0.01 0.00 -0.02 0.25 0.01 -0.06 0.63 0.17 -0.01 6 6 0.00 0.00 -0.03 0.08 0.09 0.00 -0.10 -0.07 0.03 7 6 0.01 0.01 0.12 -0.12 -0.03 0.01 -0.04 0.05 0.00 8 1 0.01 0.00 -0.02 0.25 -0.01 -0.06 -0.63 0.17 0.01 9 1 -0.03 -0.05 -0.48 -0.13 0.48 -0.04 -0.05 0.05 -0.02 10 1 -0.02 -0.07 -0.50 0.35 -0.18 0.00 -0.21 0.10 0.00 13 14 15 A A A Frequencies -- 1288.1724 1354.9861 1401.6770 Red. masses -- 1.1440 1.4207 1.0908 Frc consts -- 1.1185 1.5368 1.2626 IR Inten -- 0.0458 0.0001 0.8617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 0.01 -0.07 -0.01 -0.02 -0.03 0.00 2 6 -0.04 0.02 0.01 -0.09 0.07 0.01 -0.03 -0.04 0.00 3 1 0.00 -0.03 -0.01 -0.02 -0.15 -0.02 0.03 0.50 0.06 4 1 -0.17 -0.13 -0.01 -0.37 -0.21 -0.01 0.45 0.16 -0.01 5 1 0.60 0.30 -0.01 0.43 0.30 0.00 0.12 0.03 -0.01 6 6 -0.04 -0.02 0.01 0.09 0.07 -0.01 -0.03 0.04 0.00 7 6 0.00 0.06 -0.01 -0.01 -0.07 0.01 -0.02 0.03 0.00 8 1 0.60 -0.30 -0.01 -0.43 0.30 0.00 0.12 -0.03 -0.01 9 1 0.00 0.03 -0.01 0.02 -0.15 0.02 0.03 -0.50 0.06 10 1 -0.17 0.13 -0.01 0.37 -0.21 0.01 0.45 -0.16 -0.01 16 17 18 A A A Frequencies -- 1449.4947 1836.1878 1867.6954 Red. masses -- 1.4060 7.6934 9.5345 Frc consts -- 1.7405 15.2828 19.5957 IR Inten -- 4.0998 0.7184 0.3929 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.01 -0.22 -0.30 -0.02 0.22 0.29 0.02 2 6 0.10 -0.02 -0.01 0.25 0.33 0.02 -0.42 -0.29 -0.01 3 1 -0.01 -0.52 -0.06 -0.20 0.10 0.03 0.20 -0.01 -0.01 4 1 -0.42 -0.11 0.01 0.16 -0.16 -0.03 -0.16 0.16 0.02 5 1 -0.09 -0.10 0.00 -0.29 0.06 0.03 0.01 -0.15 -0.03 6 6 -0.10 -0.02 0.01 0.25 -0.33 0.02 0.42 -0.29 0.01 7 6 -0.04 0.08 -0.01 -0.22 0.30 -0.02 -0.22 0.29 -0.02 8 1 0.09 -0.10 0.00 -0.29 -0.06 0.03 -0.01 -0.15 0.03 9 1 0.01 -0.52 0.06 -0.20 -0.10 0.03 -0.20 -0.01 0.01 10 1 0.42 -0.11 -0.01 0.16 0.16 -0.03 0.16 0.16 -0.02 19 20 21 A A A Frequencies -- 3142.4086 3149.9965 3178.4937 Red. masses -- 1.0756 1.0807 1.1033 Frc consts -- 6.2580 6.3179 6.5673 IR Inten -- 0.3589 15.3659 9.1807 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.02 0.00 -0.05 0.04 0.01 2 6 -0.02 0.05 0.01 0.02 -0.05 -0.01 -0.01 0.02 0.00 3 1 -0.14 0.00 0.01 0.20 0.00 -0.01 0.46 -0.01 -0.03 4 1 -0.07 0.18 0.03 0.08 -0.23 -0.03 0.15 -0.44 -0.06 5 1 0.27 -0.60 -0.09 -0.26 0.57 0.08 0.09 -0.21 -0.03 6 6 -0.02 -0.05 0.01 -0.02 -0.05 0.01 -0.01 -0.02 0.00 7 6 0.02 0.01 0.00 0.02 0.02 0.00 -0.05 -0.04 0.01 8 1 0.27 0.60 -0.09 0.26 0.57 -0.08 0.09 0.22 -0.03 9 1 -0.14 0.00 0.01 -0.20 0.00 0.01 0.47 0.01 -0.03 10 1 -0.07 -0.18 0.03 -0.08 -0.23 0.03 0.15 0.44 -0.06 22 23 24 A A A Frequencies -- 3180.4021 3214.1152 3215.5102 Red. masses -- 1.1038 1.0541 1.0533 Frc consts -- 6.5784 6.4156 6.4165 IR Inten -- 20.1152 41.3073 17.8675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.01 -0.03 -0.04 0.00 0.03 0.03 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.43 -0.01 -0.03 0.50 -0.04 -0.04 -0.52 0.04 0.04 4 1 0.15 -0.43 -0.06 -0.18 0.44 0.07 0.18 -0.44 -0.07 5 1 0.13 -0.29 -0.04 -0.01 0.03 0.00 0.01 -0.02 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.03 -0.01 -0.03 0.04 0.00 -0.03 0.03 0.00 8 1 -0.13 -0.29 0.04 -0.01 -0.03 0.00 -0.01 -0.02 0.00 9 1 -0.43 -0.01 0.03 0.51 0.04 -0.04 0.51 0.04 -0.04 10 1 -0.14 -0.43 0.06 -0.18 -0.45 0.07 -0.18 -0.44 0.07 ------------------- - 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 -- 86.71697 306.95195 392.02981 X 1.00000 0.00000 -0.00279 Y 0.00000 1.00000 0.00000 Z 0.00279 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99881 0.28217 0.22094 Rotational constants (GHZ): 20.81186 5.87956 4.60358 Zero-point vibrational energy 225391.6 (Joules/Mol) 53.86988 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.22 437.99 691.04 854.05 1002.05 (Kelvin) 1356.12 1377.84 1434.04 1513.73 1517.33 1561.17 1706.79 1853.39 1949.52 2016.70 2085.50 2641.86 2687.19 4521.22 4532.14 4573.14 4575.88 4624.39 4626.40 Zero-point correction= 0.085847 (Hartree/Particle) Thermal correction to Energy= 0.090705 Thermal correction to Enthalpy= 0.091649 Thermal correction to Gibbs Free Energy= 0.058406 Sum of electronic and zero-point Energies= 0.134632 Sum of electronic and thermal Energies= 0.139491 Sum of electronic and thermal Enthalpies= 0.140435 Sum of electronic and thermal Free Energies= 0.107191 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.918 15.695 69.967 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.860 Vibrational 55.141 9.734 8.223 Vibration 1 0.596 1.976 4.677 Vibration 2 0.695 1.665 1.393 Vibration 3 0.837 1.294 0.709 Vibration 4 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.136520D-26 -26.864804 -61.858496 Total V=0 0.418834D+13 12.622042 29.063326 Vib (Bot) 0.239051D-38 -38.621509 -88.929310 Vib (Bot) 1 0.385052D+01 0.585519 1.348207 Vib (Bot) 2 0.623164D+00 -0.205397 -0.472945 Vib (Bot) 3 0.348126D+00 -0.458263 -1.055190 Vib (Bot) 4 0.253209D+00 -0.596521 -1.373539 Vib (V=0) 0.733393D+01 0.865337 1.992512 Vib (V=0) 1 0.438284D+01 0.641756 1.477698 Vib (V=0) 2 0.129896D+01 0.113595 0.261562 Vib (V=0) 3 0.110926D+01 0.045031 0.103689 Vib (V=0) 4 0.106046D+01 0.025494 0.058702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365673D+05 4.563093 10.506910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008902 0.000002561 -0.000008809 2 6 0.000003946 -0.000005264 0.000002508 3 1 0.000001814 -0.000000995 0.000002751 4 1 0.000003455 0.000000856 0.000002155 5 1 0.000001182 0.000002337 -0.000001246 6 6 -0.000002867 -0.000000339 0.000007286 7 6 0.000004604 -0.000007464 -0.000007227 8 1 0.000000858 0.000000840 -0.000003649 9 1 -0.000002379 0.000003503 0.000003345 10 1 -0.000001711 0.000003964 0.000002886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008902 RMS 0.000004131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005876 RMS 0.000002397 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 --- 0.00040 0.01998 0.02176 0.02722 0.02805 Eigenvalues --- 0.04941 0.04995 0.09815 0.09993 0.11313 Eigenvalues --- 0.11627 0.12273 0.12501 0.15963 0.19637 Eigenvalues --- 0.35399 0.35416 0.35922 0.35956 0.37608 Eigenvalues --- 0.37615 0.52594 0.81961 0.84159 Angle between quadratic step and forces= 69.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008961 RMS(Int)= 0.00000000 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 2.52263 0.00001 0.00000 0.00001 0.00001 2.52264 R2 2.07428 0.00000 0.00000 -0.00001 -0.00001 2.07427 R3 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R4 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 R5 2.73993 0.00000 0.00000 -0.00001 -0.00001 2.73992 R6 2.52263 0.00000 0.00000 0.00001 0.00001 2.52264 R7 2.08833 0.00000 0.00000 -0.00001 -0.00001 2.08832 R8 2.07429 0.00000 0.00000 -0.00001 -0.00001 2.07427 R9 2.07443 0.00000 0.00000 -0.00001 -0.00001 2.07443 A1 2.12871 0.00000 0.00000 -0.00002 -0.00002 2.12868 A2 2.14733 0.00000 0.00000 -0.00001 -0.00001 2.14731 A3 2.00714 0.00000 0.00000 0.00004 0.00004 2.00718 A4 2.09437 0.00000 0.00000 -0.00002 -0.00002 2.09435 A5 2.18909 0.00000 0.00000 0.00002 0.00002 2.18911 A6 1.99969 0.00000 0.00000 0.00000 0.00000 1.99970 A7 2.18912 0.00000 0.00000 -0.00001 -0.00001 2.18911 A8 1.99968 0.00000 0.00000 0.00002 0.00002 1.99970 A9 2.09436 0.00000 0.00000 -0.00001 -0.00001 2.09435 A10 2.12871 0.00000 0.00000 -0.00002 -0.00002 2.12868 A11 2.14735 0.00000 0.00000 -0.00004 -0.00004 2.14731 A12 2.00712 0.00001 0.00000 0.00006 0.00006 2.00718 D1 -0.00451 0.00000 0.00000 -0.00003 -0.00003 -0.00454 D2 -3.13801 0.00000 0.00000 -0.00001 -0.00001 -3.13801 D3 3.13287 0.00000 0.00000 -0.00009 -0.00009 3.13278 D4 -0.00063 0.00000 0.00000 -0.00007 -0.00007 -0.00069 D5 -0.24461 0.00000 0.00000 0.00018 0.00018 -0.24443 D6 2.90476 0.00000 0.00000 0.00014 0.00014 2.90489 D7 2.90469 0.00000 0.00000 0.00021 0.00021 2.90489 D8 -0.22913 0.00000 0.00000 0.00016 0.00016 -0.22897 D9 -3.13799 0.00000 0.00000 -0.00002 -0.00002 -3.13801 D10 -0.00071 0.00000 0.00000 0.00001 0.00001 -0.00070 D11 -0.00457 0.00000 0.00000 0.00002 0.00002 -0.00454 D12 3.13272 0.00000 0.00000 0.00006 0.00006 3.13278 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-9.132712D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3349 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1051 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.966 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0329 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.0007 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9987 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.4259 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5739 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.4275 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.5731 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9979 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.9659 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.0341 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9996 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.2582 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.7945 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.5003 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.036 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -14.0152 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 166.4303 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 166.4264 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -13.1281 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -179.7938 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -0.0405 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -0.2616 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 179.4917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-272|Freq|RAM1|ZDO|C4H6|JL5810|11-Mar-2013|0||#N Geom=All Check Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Cis-butadiene AM1 optimisation frequency||0,1|C,-1.6525695892,1.5401370453,-1.1284799578 |C,-1.113744948,0.995930817,-0.0350872131|H,-2.5042917176,2.2304513783 ,-1.0746507956|H,-1.2817412469,1.3389945612,-2.1419213922|H,-1.5222779 385,1.2399968682,0.9622889975|C,0.0111778885,0.0813233421,-0.018585849 4|C,0.5057056814,-0.5563284052,-1.0819982907|H,0.4606473947,-0.0763876 867,0.9785807532|H,1.3601405892,-1.2409233713,-1.003638524|H,0.0932675 565,-0.4429687189,-2.092978328||Version=EM64W-G09RevC.01|State=1-A|HF= 0.0487853|RMSD=1.076e-009|RMSF=4.131e-006|ZeroPoint=0.0858471|Thermal= 0.0907052|Dipole=-0.0003123,-0.000635,-0.0139138|DipoleDeriv=-0.213382 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THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 12:29:54 2013.