Entering Link 1 = C:\G09W\l1.exe PID= 4888. 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 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\cjl10\3rdyearlab\butadieneoptCL.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.28041 1.37593 -0.0002 C -1.37853 0.34426 0. H -0.714 2.40501 -0.00046 H 0.36486 1.26498 -0.90512 C -0.82094 -1.06359 0.00018 H -2.03009 0.48708 0.90237 C 0.6858 -1.06356 0.00011 H -1.19811 -1.61361 0.9026 H 1.0746 -2.11036 0.00026 H 1.08019 -0.54064 0.90487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 estimate D2E/DX2 ! ! R2 R(1,3) 1.1167 estimate D2E/DX2 ! ! R3 R(1,4) 1.1169 estimate D2E/DX2 ! ! R4 R(2,5) 1.5142 estimate D2E/DX2 ! ! R5 R(2,6) 1.1221 estimate D2E/DX2 ! ! R6 R(5,7) 1.5067 estimate D2E/DX2 ! ! R7 R(5,8) 1.1221 estimate D2E/DX2 ! ! R8 R(7,9) 1.1167 estimate D2E/DX2 ! ! R9 R(7,10) 1.1169 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.3651 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.6793 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.4007 estimate D2E/DX2 ! ! A4 A(1,2,5) 111.6065 estimate D2E/DX2 ! ! A5 A(1,2,6) 109.6417 estimate D2E/DX2 ! ! A6 A(5,2,6) 109.3929 estimate D2E/DX2 ! ! A7 A(2,5,7) 111.6054 estimate D2E/DX2 ! ! A8 A(2,5,8) 109.3931 estimate D2E/DX2 ! ! A9 A(7,5,8) 109.6438 estimate D2E/DX2 ! ! A10 A(5,7,9) 110.375 estimate D2E/DX2 ! ! A11 A(5,7,10) 110.6753 estimate D2E/DX2 ! ! A12 A(9,7,10) 108.4105 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9928 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -58.6375 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 59.9922 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -178.6381 estimate D2E/DX2 ! ! D5 D(1,2,5,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,5,8) 121.516 estimate D2E/DX2 ! ! D7 D(6,2,5,7) -121.5139 estimate D2E/DX2 ! ! D8 D(6,2,5,8) 0.0021 estimate D2E/DX2 ! ! D9 D(2,5,7,9) 179.9991 estimate D2E/DX2 ! ! D10 D(2,5,7,10) 59.9826 estimate D2E/DX2 ! ! D11 D(8,5,7,9) 58.6285 estimate D2E/DX2 ! ! D12 D(8,5,7,10) -61.3881 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280410 1.375929 -0.000195 2 6 0 -1.378528 0.344262 0.000000 3 1 0 -0.714004 2.405006 -0.000457 4 1 0 0.364860 1.264985 -0.905117 5 6 0 -0.820937 -1.063589 0.000178 6 1 0 -2.030089 0.487082 0.902374 7 6 0 0.685797 -1.063561 0.000113 8 1 0 -1.198112 -1.613613 0.902596 9 1 0 1.074599 -2.110357 0.000262 10 1 0 1.080188 -0.540644 0.904866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506718 0.000000 3 H 1.116693 2.165238 0.000000 4 H 1.116945 2.169417 1.811631 0.000000 5 C 2.498683 1.514250 3.470243 2.765489 0.000000 6 H 2.160106 1.122144 2.495119 3.099668 2.163466 7 C 2.623865 2.498680 3.740374 2.518842 1.506734 8 H 3.254930 2.163447 4.147187 3.741261 1.122117 9 H 3.740353 3.470301 4.856707 3.566002 2.165359 10 H 2.518653 2.765344 3.565892 2.654812 2.169380 6 7 8 9 10 6 H 0.000000 7 C 3.254935 0.000000 8 H 2.259447 2.160126 0.000000 9 H 4.147237 1.116669 2.495231 0.000000 10 H 3.275675 1.116944 2.518317 1.811723 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 1.315960 -0.643350 0.089843 2 6 0 0.755967 0.737389 -0.134141 3 1 0 2.431236 -0.607998 0.133558 4 1 0 1.017186 -1.329460 -0.739345 5 6 0 -0.756844 0.721888 -0.198306 6 1 0 1.086797 1.417634 0.694728 7 6 0 -1.305411 -0.670234 -0.021338 8 1 0 -1.170501 1.394518 0.598940 9 1 0 -2.420859 -0.657929 -0.072061 10 1 0 -1.001890 -1.090921 0.967835 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8700070 6.7871195 4.9320600 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 69.4416090315 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) = 0.271203613081 A.U. after 15 cycles Convg = 0.4552D-08 -V/T = 1.0208 ********************************************************************** 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 -- -1.27130 -1.04310 -0.87614 -0.68891 -0.57953 Alpha occ. eigenvalues -- -0.51902 -0.48955 -0.46037 -0.43779 -0.37131 Alpha occ. eigenvalues -- -0.31024 Alpha virt. eigenvalues -- -0.04312 0.01046 0.14230 0.14958 0.15844 Alpha virt. eigenvalues -- 0.15983 0.16704 0.16864 0.17977 0.18851 Alpha virt. eigenvalues -- 0.19094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.187575 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130383 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.903183 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.895771 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.189320 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891971 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.198502 0.000000 0.000000 0.000000 8 H 0.000000 0.832316 0.000000 0.000000 9 H 0.000000 0.000000 0.920253 0.000000 10 H 0.000000 0.000000 0.000000 0.850727 Mulliken atomic charges: 1 1 C -0.187575 2 C -0.130383 3 H 0.096817 4 H 0.104229 5 C -0.189320 6 H 0.108029 7 C -0.198502 8 H 0.167684 9 H 0.079747 10 H 0.149273 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013472 2 C -0.022354 5 C -0.021636 7 C 0.030518 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1002 Y= 0.0664 Z= 1.5972 Tot= 1.6017 N-N= 6.944160903151D+01 E-N=-1.112260283604D+02 KE=-1.302025920608D+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 -0.133353856 -0.061813721 -0.084367118 2 6 0.144570730 0.018643703 0.071321406 3 1 0.015474607 -0.003921226 0.022306305 4 1 0.013218959 -0.001428847 0.021443720 5 6 0.096754853 0.094459135 0.031955540 6 1 -0.016353485 0.002119609 -0.025863558 7 6 -0.125245202 -0.055125173 0.053027406 8 1 -0.012777040 -0.027995830 -0.039619145 9 1 0.005087093 0.010938256 -0.014308911 10 1 0.012623341 0.024124094 -0.035895646 ------------------------------------------------------------------- Cartesian Forces: Max 0.144570730 RMS 0.058630459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.122260469 RMS 0.036695682 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 --- 0.00577 0.00677 0.00677 0.03543 0.03543 Eigenvalues --- 0.05180 0.05182 0.12133 0.12133 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23431 0.23431 Eigenvalues --- 0.30927 0.31347 0.31350 0.31681 0.31683 Eigenvalues --- 0.31876 0.31876 0.31902 0.31904 RFO step: Lambda=-1.38253701D-01 EMin= 5.77451054D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.06715237 RMS(Int)= 0.00703523 Iteration 2 RMS(Cart)= 0.00750054 RMS(Int)= 0.00317488 Iteration 3 RMS(Cart)= 0.00002622 RMS(Int)= 0.00317481 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00317481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84728 -0.12226 0.00000 -0.16065 -0.16065 2.68664 R2 2.11024 -0.00963 0.00000 -0.01259 -0.01259 2.09765 R3 2.11072 -0.00959 0.00000 -0.01255 -0.01255 2.09817 R4 2.86152 -0.05182 0.00000 -0.06923 -0.06923 2.79228 R5 2.12055 -0.01103 0.00000 -0.01460 -0.01460 2.10594 R6 2.84731 -0.10754 0.00000 -0.14131 -0.14131 2.70601 R7 2.12049 -0.01384 0.00000 -0.01833 -0.01833 2.10217 R8 2.11020 -0.00848 0.00000 -0.01109 -0.01109 2.09910 R9 2.11072 -0.01332 0.00000 -0.01743 -0.01743 2.09328 A1 1.92623 0.02807 0.00000 0.06847 0.06446 1.99069 A2 1.93172 0.02835 0.00000 0.06896 0.06497 1.99669 A3 1.89195 0.00229 0.00000 0.02801 0.02175 1.91370 A4 1.94790 0.03337 0.00000 0.06360 0.06087 2.00877 A5 1.91361 0.00876 0.00000 0.04212 0.03874 1.95235 A6 1.90927 0.00160 0.00000 0.02552 0.02162 1.93089 A7 1.94788 0.02064 0.00000 0.04392 0.04128 1.98916 A8 1.90927 0.01119 0.00000 0.04594 0.04250 1.95177 A9 1.91365 0.00946 0.00000 0.04210 0.03855 1.95219 A10 1.92641 0.02105 0.00000 0.05703 0.05140 1.97780 A11 1.93165 0.04203 0.00000 0.09902 0.09354 2.02519 A12 1.89212 0.00567 0.00000 0.03984 0.03140 1.92352 D1 3.14147 0.00615 0.00000 0.01649 0.01764 -3.12408 D2 -1.02342 0.03614 0.00000 0.11933 0.12258 -0.90084 D3 1.04706 -0.03330 0.00000 -0.10761 -0.11086 0.93621 D4 -3.11782 -0.00331 0.00000 -0.00477 -0.00592 -3.12374 D5 0.00000 0.00401 0.00000 0.01423 0.01395 0.01395 D6 2.12085 0.03708 0.00000 0.12732 0.12868 2.24954 D7 -2.12082 -0.03000 0.00000 -0.09790 -0.09927 -2.22009 D8 0.00004 0.00308 0.00000 0.01519 0.01547 0.01550 D9 3.14158 0.02897 0.00000 0.08337 0.08697 -3.05464 D10 1.04689 -0.01900 0.00000 -0.06756 -0.06973 0.97717 D11 1.02326 -0.00521 0.00000 -0.03225 -0.03009 0.99317 D12 -1.07142 -0.05318 0.00000 -0.18318 -0.18678 -1.25821 Item Value Threshold Converged? Maximum Force 0.122260 0.000450 NO RMS Force 0.036696 0.000300 NO Maximum Displacement 0.161838 0.001800 NO RMS Displacement 0.066189 0.001200 NO Predicted change in Energy=-7.110802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339966 1.377517 -0.020626 2 6 0 -1.319484 0.348178 0.026869 3 1 0 -0.762079 2.404156 -0.021927 4 1 0 0.393899 1.274576 -0.847436 5 6 0 -0.781753 -1.027868 0.052988 6 1 0 -2.043710 0.502635 0.859674 7 6 0 0.648661 -1.093754 0.044081 8 1 0 -1.218698 -1.627031 0.882180 9 1 0 1.040665 -2.130802 -0.024747 10 1 0 1.165829 -0.542105 0.853563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421706 0.000000 3 H 1.110031 2.130757 0.000000 4 H 1.110302 2.135018 1.814856 0.000000 5 C 2.446726 1.477613 3.432898 2.737548 0.000000 6 H 2.107863 1.114416 2.456741 3.074419 2.141428 7 C 2.662471 2.439890 3.772256 2.543362 1.431959 8 H 3.257996 2.154801 4.156487 3.743175 1.112419 9 H 3.770206 3.423201 4.880136 3.562544 2.131598 10 H 2.591635 2.766371 3.628190 2.605687 2.161009 6 7 8 9 10 6 H 0.000000 7 C 3.234581 0.000000 8 H 2.283994 2.115142 0.000000 9 H 4.150970 1.110798 2.486165 0.000000 10 H 3.375301 1.107718 2.619895 1.819629 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 1.337695 -0.593736 0.074304 2 6 0 0.738375 0.680469 -0.121824 3 1 0 2.445962 -0.568556 0.131576 4 1 0 1.019081 -1.367693 -0.655248 5 6 0 -0.738154 0.676512 -0.178259 6 1 0 1.100960 1.428289 0.620618 7 6 0 -1.323428 -0.619042 -0.006508 8 1 0 -1.180574 1.425899 0.514676 9 1 0 -2.426407 -0.624216 -0.137974 10 1 0 -1.045955 -1.158938 0.920078 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5792562 6.7565369 5.0372761 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 70.0930385787 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) = 0.199255416867 A.U. after 14 cycles Convg = 0.2929D-08 -V/T = 1.0151 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 -0.087133409 -0.033056385 -0.075871792 2 6 0.089410382 0.019067428 0.068827584 3 1 0.011793933 -0.000481676 0.019777461 4 1 0.012724510 -0.000716140 0.017976759 5 6 0.068648045 0.059818587 0.025000919 6 1 -0.017865744 0.001403690 -0.020787393 7 6 -0.077359919 -0.048980859 0.042678349 8 1 -0.015807545 -0.026892844 -0.035945580 9 1 0.004075689 0.006229642 -0.007648005 10 1 0.011514060 0.023608557 -0.034008302 ------------------------------------------------------------------- Cartesian Forces: Max 0.089410382 RMS 0.041893687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066667249 RMS 0.024806989 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= -7.19D-02 DEPred=-7.11D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 4.32D-01 DXNew= 5.0454D-01 1.2955D+00 Trust test= 1.01D+00 RLast= 4.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.00636 0.00678 0.02749 0.02812 Eigenvalues --- 0.03799 0.03897 0.12764 0.12903 0.15210 Eigenvalues --- 0.16000 0.16000 0.16022 0.21548 0.23113 Eigenvalues --- 0.29981 0.31331 0.31350 0.31673 0.31874 Eigenvalues --- 0.31874 0.31899 0.31902 0.40834 RFO step: Lambda=-3.76325752D-02 EMin= 5.79095956D-03 Quartic linear search produced a step of 1.48071. Iteration 1 RMS(Cart)= 0.16564265 RMS(Int)= 0.09878333 Iteration 2 RMS(Cart)= 0.07594229 RMS(Int)= 0.03197692 Iteration 3 RMS(Cart)= 0.01772020 RMS(Int)= 0.02506529 Iteration 4 RMS(Cart)= 0.00074729 RMS(Int)= 0.02505350 Iteration 5 RMS(Cart)= 0.00002792 RMS(Int)= 0.02505349 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.02505349 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.02505349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68664 -0.06667 -0.23787 0.05637 -0.18151 2.50513 R2 2.09765 -0.00495 -0.01864 0.00622 -0.01242 2.08523 R3 2.09817 -0.00491 -0.01859 0.00637 -0.01222 2.08595 R4 2.79228 -0.01626 -0.10251 0.10118 -0.00133 2.79095 R5 2.10594 -0.00373 -0.02163 0.01955 -0.00207 2.10387 R6 2.70601 -0.06083 -0.20923 0.03594 -0.17329 2.53272 R7 2.10217 -0.00610 -0.02714 0.01561 -0.01153 2.09064 R8 2.09910 -0.00390 -0.01643 0.00834 -0.00809 2.09101 R9 2.09328 -0.00772 -0.02582 0.00327 -0.02254 2.07074 A1 1.99069 0.02055 0.09544 0.06218 0.11720 2.10790 A2 1.99669 0.02186 0.09620 0.07456 0.13047 2.12716 A3 1.91370 -0.00068 0.03220 0.03646 0.02307 1.93676 A4 2.00877 0.03076 0.09014 0.10403 0.16325 2.17203 A5 1.95235 0.00457 0.05736 0.03823 0.06234 2.01469 A6 1.93089 -0.00107 0.03202 0.03257 0.02911 1.96000 A7 1.98916 0.02141 0.06112 0.09307 0.12376 2.11292 A8 1.95177 0.00315 0.06293 -0.00421 0.02320 1.97497 A9 1.95219 0.00836 0.05708 0.08202 0.10825 2.06044 A10 1.97780 0.01261 0.07610 0.03247 0.05854 2.03634 A11 2.02519 0.03296 0.13850 0.10254 0.19212 2.21731 A12 1.92352 0.00048 0.04650 0.03074 0.02302 1.94654 D1 -3.12408 0.00496 0.02612 -0.01710 0.01210 -3.11198 D2 -0.90084 0.03410 0.18150 0.15254 0.34909 -0.55174 D3 0.93621 -0.03265 -0.16414 -0.19345 -0.37265 0.56356 D4 -3.12374 -0.00351 -0.00876 -0.02381 -0.03565 3.12379 D5 0.01395 0.00163 0.02066 -0.03660 -0.01392 0.00003 D6 2.24954 0.03439 0.19054 0.15353 0.34641 2.59595 D7 -2.22009 -0.02973 -0.14699 -0.20643 -0.35575 -2.57584 D8 0.01550 0.00302 0.02290 -0.01630 0.00457 0.02008 D9 -3.05464 0.02262 0.12877 -0.08357 0.06230 -2.99234 D10 0.97717 -0.02173 -0.10325 -0.25772 -0.36253 0.61464 D11 0.99317 -0.00748 -0.04455 -0.22965 -0.27264 0.72054 D12 -1.25821 -0.05184 -0.27657 -0.40380 -0.69746 -1.95567 Item Value Threshold Converged? Maximum Force 0.066667 0.000450 NO RMS Force 0.024807 0.000300 NO Maximum Displacement 0.628109 0.001800 NO RMS Displacement 0.231940 0.001200 NO Predicted change in Energy=-1.187985D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467218 1.461985 -0.058696 2 6 0 -1.213520 0.378424 0.103465 3 1 0 -0.927760 2.463952 -0.098462 4 1 0 0.478094 1.438864 -0.628174 5 6 0 -0.680935 -0.995453 0.203816 6 1 0 -2.135592 0.519502 0.711214 7 6 0 0.636195 -1.233333 0.134044 8 1 0 -1.295402 -1.654461 0.845752 9 1 0 0.946814 -2.293453 0.070480 10 1 0 1.442690 -0.600527 0.521182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325657 0.000000 3 H 1.103457 2.114678 0.000000 4 H 1.103836 2.126355 1.818743 0.000000 5 C 2.480643 1.476907 3.481347 2.821605 0.000000 6 H 2.065068 1.113319 2.428027 3.077424 2.160687 7 C 2.918803 2.453598 4.021186 2.783273 1.340256 8 H 3.349052 2.165713 4.241229 3.858290 1.106320 9 H 4.014908 3.436140 5.116197 3.825965 2.086180 10 H 2.870185 2.861517 3.923522 2.531912 2.183225 6 7 8 9 10 6 H 0.000000 7 C 3.329919 0.000000 8 H 2.334552 2.101177 0.000000 9 H 4.221905 1.106516 2.457008 0.000000 10 H 3.754288 1.095789 2.951825 1.820721 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 1.468974 -0.512362 0.041406 2 6 0 0.732260 0.582778 -0.082246 3 1 0 2.570078 -0.450827 0.078840 4 1 0 1.141301 -1.484457 -0.366166 5 6 0 -0.744396 0.598147 -0.104716 6 1 0 1.157233 1.500079 0.384054 7 6 0 -1.449472 -0.536587 0.002679 8 1 0 -1.176457 1.521783 0.324428 9 1 0 -2.540135 -0.461771 -0.168303 10 1 0 -1.196214 -1.416668 0.604403 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0243438 6.0281860 4.7185016 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 70.0674559269 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) = 0.991228800667E-01 A.U. after 13 cycles Convg = 0.5631D-08 -V/T = 1.0074 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 -0.001330392 0.016739145 -0.052819972 2 6 0.006669853 -0.027154119 0.056852804 3 1 0.002783342 0.000538681 0.011922555 4 1 0.005302588 -0.001362547 0.011242849 5 6 0.001882326 0.046340320 0.017667700 6 1 -0.008342518 -0.003735922 -0.014871414 7 6 0.000376062 -0.031349339 0.022921956 8 1 -0.010785045 -0.014432139 -0.027733745 9 1 0.002651150 0.000544861 0.001542599 10 1 0.000792634 0.013871059 -0.026725332 ------------------------------------------------------------------- Cartesian Forces: Max 0.056852804 RMS 0.021353742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033402668 RMS 0.010746639 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= -1.00D-01 DEPred=-1.19D-01 R= 8.43D-01 SS= 1.41D+00 RLast= 1.18D+00 DXNew= 8.4853D-01 3.5498D+00 Trust test= 8.43D-01 RLast= 1.18D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00678 0.00729 0.01309 0.01323 Eigenvalues --- 0.01501 0.02710 0.14356 0.14842 0.15983 Eigenvalues --- 0.16000 0.16008 0.16129 0.21479 0.22445 Eigenvalues --- 0.31227 0.31327 0.31359 0.31854 0.31874 Eigenvalues --- 0.31896 0.31902 0.32913 0.41193 RFO step: Lambda=-3.76691797D-02 EMin= 5.79598511D-03 Quartic linear search produced a step of 0.55518. Iteration 1 RMS(Cart)= 0.08807798 RMS(Int)= 0.11168913 Iteration 2 RMS(Cart)= 0.06553890 RMS(Int)= 0.04557614 Iteration 3 RMS(Cart)= 0.03810709 RMS(Int)= 0.02164773 Iteration 4 RMS(Cart)= 0.00234978 RMS(Int)= 0.02149144 Iteration 5 RMS(Cart)= 0.00002436 RMS(Int)= 0.02149142 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.02149142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50513 0.02044 -0.10077 0.19345 0.09268 2.59781 R2 2.08523 -0.00110 -0.00690 0.00364 -0.00326 2.08198 R3 2.08595 -0.00123 -0.00678 0.00302 -0.00376 2.08218 R4 2.79095 -0.01660 -0.00074 -0.06237 -0.06311 2.72784 R5 2.10387 -0.00168 -0.00115 -0.00484 -0.00599 2.09788 R6 2.53272 0.00688 -0.09621 0.13548 0.03927 2.57199 R7 2.09064 -0.00151 -0.00640 0.00167 -0.00473 2.08591 R8 2.09101 0.00013 -0.00449 0.00573 0.00124 2.09225 R9 2.07074 -0.00085 -0.01252 0.01086 -0.00165 2.06909 A1 2.10790 0.00394 0.06507 0.00300 0.03171 2.13960 A2 2.12716 0.00405 0.07244 -0.00436 0.03172 2.15889 A3 1.93676 0.00139 0.01281 0.06168 0.03773 1.97449 A4 2.17203 0.00188 0.09063 -0.05739 0.00448 2.17650 A5 2.01469 0.00648 0.03461 0.07024 0.07635 2.09104 A6 1.96000 -0.00022 0.01616 0.04311 0.02934 1.98934 A7 2.11292 0.00525 0.06871 -0.01152 0.02450 2.13742 A8 1.97497 -0.00150 0.01288 0.04046 0.01933 1.99430 A9 2.06044 0.00547 0.06010 0.04392 0.07222 2.13266 A10 2.03634 0.00634 0.03250 0.05865 0.04960 2.08594 A11 2.21731 0.00135 0.10666 -0.06242 0.00270 2.22001 A12 1.94654 0.00087 0.01278 0.05791 0.02907 1.97561 D1 -3.11198 0.00265 0.00672 0.01166 0.01653 -3.09545 D2 -0.55174 0.01854 0.19381 0.13815 0.33837 -0.21337 D3 0.56356 -0.01862 -0.20689 -0.14047 -0.35377 0.20979 D4 3.12379 -0.00274 -0.01979 -0.01398 -0.03193 3.09186 D5 0.00003 -0.00025 -0.00773 -0.01068 -0.01619 -0.01616 D6 2.59595 0.01829 0.19232 0.13865 0.32631 2.92225 D7 -2.57584 -0.01761 -0.19751 -0.14289 -0.33574 -2.91157 D8 0.02008 0.00093 0.00254 0.00644 0.00676 0.02684 D9 -2.99234 0.00700 0.03459 -0.03502 0.00661 -2.98573 D10 0.61464 -0.01606 -0.20127 -0.19694 -0.39322 0.22142 D11 0.72054 -0.01034 -0.15136 -0.18919 -0.34555 0.37499 D12 -1.95567 -0.03340 -0.38722 -0.35111 -0.74538 -2.70105 Item Value Threshold Converged? Maximum Force 0.033403 0.000450 NO RMS Force 0.010747 0.000300 NO Maximum Displacement 0.732864 0.001800 NO RMS Displacement 0.180700 0.001200 NO Predicted change in Energy=-5.245594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465014 1.477130 -0.083365 2 6 0 -1.213057 0.361838 0.210511 3 1 0 -0.903005 2.486202 -0.144643 4 1 0 0.582320 1.438508 -0.423457 5 6 0 -0.678759 -0.971257 0.355789 6 1 0 -2.248565 0.477142 0.593737 7 6 0 0.643351 -1.250237 0.192655 8 1 0 -1.381914 -1.695618 0.802209 9 1 0 0.979254 -2.304932 0.167816 10 1 0 1.468754 -0.533275 0.133367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374703 0.000000 3 H 1.101734 2.176049 0.000000 4 H 1.101845 2.187352 1.838910 0.000000 5 C 2.496626 1.443510 3.500677 2.829224 0.000000 6 H 2.153949 1.110150 2.528252 3.157976 2.149132 7 C 2.956889 2.458731 4.057828 2.759107 1.361036 8 H 3.419251 2.147497 4.314337 3.896564 1.103819 9 H 4.056229 3.452494 5.157082 3.810578 2.136125 10 H 2.797885 2.828301 3.849646 2.232431 2.202978 6 7 8 9 10 6 H 0.000000 7 C 3.392327 0.000000 8 H 2.348495 2.161392 0.000000 9 H 4.282541 1.107171 2.519689 0.000000 10 H 3.879606 1.094915 3.150348 1.838359 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 1.491776 -0.522295 0.009777 2 6 0 0.708054 0.605933 -0.042079 3 1 0 2.592175 -0.479444 0.042988 4 1 0 1.102338 -1.543915 -0.126948 5 6 0 -0.735422 0.605078 -0.032205 6 1 0 1.159998 1.601197 0.151907 7 6 0 -1.465040 -0.543002 0.012379 8 1 0 -1.188462 1.596828 0.139848 9 1 0 -2.561926 -0.498138 -0.131344 10 1 0 -1.100327 -1.550809 0.236319 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2684556 6.0348318 4.6093827 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 69.7828616638 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) = 0.601463003575E-01 A.U. after 12 cycles Convg = 0.8178D-08 -V/T = 1.0045 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 -0.028314142 -0.036028637 -0.005722119 2 6 0.026944644 0.046506743 0.012753266 3 1 -0.000959011 -0.004698369 0.004050307 4 1 -0.003159611 -0.003109632 0.004529440 5 6 0.037913199 0.007073181 0.002749029 6 1 0.001737911 0.001619413 -0.008903081 7 6 -0.028208503 -0.014006800 0.007380912 8 1 0.000887387 -0.005950588 -0.012738699 9 1 -0.000865158 0.004529254 0.004678926 10 1 -0.005976717 0.004065436 -0.008777980 ------------------------------------------------------------------- Cartesian Forces: Max 0.046506743 RMS 0.016593997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053823668 RMS 0.011985881 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= -3.90D-02 DEPred=-5.25D-02 R= 7.43D-01 SS= 1.41D+00 RLast= 1.15D+00 DXNew= 1.4270D+00 3.4519D+00 Trust test= 7.43D-01 RLast= 1.15D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00653 0.00678 0.00723 0.00742 Eigenvalues --- 0.00763 0.03324 0.15058 0.15784 0.15991 Eigenvalues --- 0.16000 0.16010 0.16441 0.21510 0.22146 Eigenvalues --- 0.31222 0.31337 0.31363 0.31861 0.31877 Eigenvalues --- 0.31900 0.31904 0.34591 0.53138 RFO step: Lambda=-2.41015529D-02 EMin= 5.80088993D-03 Quartic linear search produced a step of 0.30385. Iteration 1 RMS(Cart)= 0.08767431 RMS(Int)= 0.05020374 Iteration 2 RMS(Cart)= 0.05024425 RMS(Int)= 0.00589984 Iteration 3 RMS(Cart)= 0.00256657 RMS(Int)= 0.00537102 Iteration 4 RMS(Cart)= 0.00000348 RMS(Int)= 0.00537102 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00537102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59781 -0.05382 0.02816 -0.15478 -0.12662 2.47120 R2 2.08198 -0.00415 -0.00099 -0.01357 -0.01456 2.06741 R3 2.08218 -0.00429 -0.00114 -0.01412 -0.01526 2.06692 R4 2.72784 0.00467 -0.01918 0.02106 0.00188 2.72972 R5 2.09788 -0.00453 -0.00182 -0.01270 -0.01452 2.08336 R6 2.57199 -0.03333 0.01193 -0.10212 -0.09019 2.48180 R7 2.08591 -0.00181 -0.00144 -0.00462 -0.00606 2.07986 R8 2.09225 -0.00468 0.00038 -0.01381 -0.01343 2.07882 R9 2.06909 -0.00137 -0.00050 -0.00522 -0.00572 2.06337 A1 2.13960 -0.00236 0.00963 -0.01703 -0.01460 2.12500 A2 2.15889 -0.00211 0.00964 -0.01302 -0.01059 2.14830 A3 1.97449 0.00503 0.01146 0.03031 0.03456 2.00904 A4 2.17650 0.00132 0.00136 0.01850 0.00883 2.18534 A5 2.09104 -0.00304 0.02320 -0.01058 0.00160 2.09264 A6 1.98934 0.00323 0.00891 0.01749 0.01537 2.00471 A7 2.13742 0.00775 0.00744 0.04705 0.04433 2.18175 A8 1.99430 0.00059 0.00587 -0.00764 -0.01196 1.98234 A9 2.13266 -0.00718 0.02194 -0.02578 -0.01399 2.11867 A10 2.08594 0.00414 0.01507 0.02162 0.03043 2.11637 A11 2.22001 -0.00817 0.00082 -0.05086 -0.05630 2.16371 A12 1.97561 0.00420 0.00883 0.02402 0.02659 2.00220 D1 -3.09545 -0.00143 0.00502 -0.07145 -0.06658 3.12116 D2 -0.21337 0.00630 0.10281 0.05402 0.15725 -0.05613 D3 0.20979 -0.00631 -0.10749 -0.07621 -0.18412 0.02568 D4 3.09186 0.00141 -0.00970 0.04925 0.03971 3.13157 D5 -0.01616 0.00080 -0.00492 0.00441 -0.00013 -0.01629 D6 2.92225 0.00606 0.09915 0.07351 0.17199 3.09425 D7 -2.91157 -0.00571 -0.10201 -0.11085 -0.21220 -3.12378 D8 0.02684 -0.00045 0.00206 -0.04175 -0.04008 -0.01324 D9 -2.98573 -0.00092 0.00201 -0.22269 -0.21995 3.07751 D10 0.22142 -0.00441 -0.11948 -0.11834 -0.23732 -0.01591 D11 0.37499 -0.00767 -0.10500 -0.30024 -0.40573 -0.03074 D12 -2.70105 -0.01116 -0.22648 -0.19589 -0.42311 -3.12416 Item Value Threshold Converged? Maximum Force 0.053824 0.000450 NO RMS Force 0.011986 0.000300 NO Maximum Displacement 0.502263 0.001800 NO RMS Displacement 0.131529 0.001200 NO Predicted change in Energy=-1.673912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475802 1.461471 -0.052607 2 6 0 -1.164278 0.398051 0.271772 3 1 0 -0.945811 2.444822 -0.147519 4 1 0 0.591784 1.432568 -0.288725 5 6 0 -0.626443 -0.936987 0.394282 6 1 0 -2.237034 0.489169 0.509095 7 6 0 0.626326 -1.267194 0.179071 8 1 0 -1.367160 -1.681571 0.723342 9 1 0 0.983202 -2.293903 0.348329 10 1 0 1.398580 -0.560926 -0.132420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.307701 0.000000 3 H 1.094028 2.100667 0.000000 4 H 1.093768 2.113797 1.846293 0.000000 5 C 2.444382 1.444508 3.439793 2.750522 0.000000 6 H 2.088736 1.102466 2.433717 3.086864 2.154323 7 C 2.951944 2.447018 4.044421 2.740208 1.313310 8 H 3.357876 2.137734 4.238284 3.815705 1.100612 9 H 4.048737 3.444437 5.140279 3.800741 2.105775 10 H 2.758581 2.766089 3.811945 2.156240 2.125924 6 7 8 9 10 6 H 0.000000 7 C 3.375286 0.000000 8 H 2.348339 2.107587 0.000000 9 H 4.259255 1.100063 2.457597 0.000000 10 H 3.838220 1.091887 3.104430 1.845769 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 1.473978 -0.505752 0.010569 2 6 0 0.724009 0.565375 -0.007165 3 1 0 2.566094 -0.444338 -0.009612 4 1 0 1.065967 -1.520549 0.003995 5 6 0 -0.720489 0.570820 -0.007055 6 1 0 1.191283 1.563765 0.010259 7 6 0 -1.477913 -0.502068 -0.006611 8 1 0 -1.156956 1.580713 0.023933 9 1 0 -2.573767 -0.427158 0.053669 10 1 0 -1.090131 -1.522678 -0.020675 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1734089 6.0711138 4.7188311 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 70.4325940995 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) = 0.511597215425E-01 A.U. after 12 cycles Convg = 0.1859D-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 0.017905195 0.032095991 -0.013338987 2 6 -0.022811049 -0.024176726 0.010568217 3 1 -0.000026674 0.004628371 0.000807941 4 1 0.004120114 0.001698783 -0.000474944 5 6 -0.026564527 0.004300078 0.006840314 6 1 -0.003570568 -0.001065247 -0.000260868 7 6 0.028283057 -0.015326980 -0.000055695 8 1 -0.001439515 -0.004348944 0.000437029 9 1 0.000929451 -0.000306618 -0.002336756 10 1 0.003174516 0.002501292 -0.002186252 ------------------------------------------------------------------- Cartesian Forces: Max 0.032095991 RMS 0.012457729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046053588 RMS 0.010630703 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.99D-03 DEPred=-1.67D-02 R= 5.37D-01 SS= 1.41D+00 RLast= 7.89D-01 DXNew= 2.4000D+00 2.3683D+00 Trust test= 5.37D-01 RLast= 7.89D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00634 0.00657 0.00677 0.00684 Eigenvalues --- 0.01139 0.02753 0.15297 0.15937 0.15999 Eigenvalues --- 0.16001 0.16037 0.16573 0.21212 0.22029 Eigenvalues --- 0.31306 0.31334 0.31387 0.31862 0.31867 Eigenvalues --- 0.31889 0.31914 0.34170 0.75599 RFO step: Lambda=-4.16733176D-03 EMin= 5.80213365D-03 Quartic linear search produced a step of -0.23227. Iteration 1 RMS(Cart)= 0.05278490 RMS(Int)= 0.00174545 Iteration 2 RMS(Cart)= 0.00206870 RMS(Int)= 0.00027269 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00027268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47120 0.04605 0.02941 0.02601 0.05542 2.52661 R2 2.06741 0.00410 0.00338 0.00306 0.00645 2.07386 R3 2.06692 0.00408 0.00355 0.00275 0.00629 2.07321 R4 2.72972 0.01404 -0.00044 0.03842 0.03798 2.76771 R5 2.08336 0.00333 0.00337 -0.00051 0.00286 2.08622 R6 2.48180 0.03495 0.02095 0.03513 0.05608 2.53787 R7 2.07986 0.00404 0.00141 0.00666 0.00806 2.08792 R8 2.07882 0.00023 0.00312 -0.00718 -0.00406 2.07476 R9 2.06337 0.00449 0.00133 0.00950 0.01083 2.07419 A1 2.12500 0.00110 0.00339 -0.00565 -0.00204 2.12297 A2 2.14830 0.00127 0.00246 -0.00539 -0.00271 2.14559 A3 2.00904 -0.00229 -0.00803 0.01335 0.00555 2.01459 A4 2.18534 0.00469 -0.00205 0.00768 0.00570 2.19104 A5 2.09264 -0.00112 -0.00037 -0.00801 -0.00830 2.08434 A6 2.00471 -0.00355 -0.00357 0.00471 0.00121 2.00592 A7 2.18175 0.00470 -0.01030 0.02638 0.01631 2.19806 A8 1.98234 -0.00018 0.00278 0.01500 0.01798 2.00032 A9 2.11867 -0.00449 0.00325 -0.03822 -0.03472 2.08395 A10 2.11637 0.00182 -0.00707 0.02432 0.01718 2.13355 A11 2.16371 -0.00055 0.01308 -0.03901 -0.02601 2.13770 A12 2.00220 -0.00117 -0.00618 0.01580 0.00954 2.01174 D1 3.12116 0.00107 0.01546 -0.01310 0.00240 3.12357 D2 -0.05613 0.00183 -0.03652 0.14396 0.10740 0.05127 D3 0.02568 -0.00103 0.04276 -0.07713 -0.03432 -0.00865 D4 3.13157 -0.00026 -0.00922 0.07994 0.07067 -3.08094 D5 -0.01629 -0.00020 0.00003 0.03191 0.03146 0.01517 D6 3.09425 0.00097 -0.03995 0.14669 0.10732 -3.08162 D7 -3.12378 -0.00096 0.04929 -0.11792 -0.06920 3.09021 D8 -0.01324 0.00021 0.00931 -0.00313 0.00665 -0.00658 D9 3.07751 0.00254 0.05109 0.04527 0.09586 -3.10982 D10 -0.01591 -0.00016 0.05512 0.01532 0.06995 0.05404 D11 -0.03074 0.00119 0.09424 -0.07897 0.01576 -0.01498 D12 -3.12416 -0.00150 0.09827 -0.10892 -0.01015 -3.13431 Item Value Threshold Converged? Maximum Force 0.046054 0.000450 NO RMS Force 0.010631 0.000300 NO Maximum Displacement 0.120540 0.001800 NO RMS Displacement 0.051761 0.001200 NO Predicted change in Energy=-3.184954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483549 1.496110 -0.074268 2 6 0 -1.169098 0.414761 0.310885 3 1 0 -0.961859 2.479952 -0.161718 4 1 0 0.582527 1.466077 -0.331562 5 6 0 -0.624043 -0.938908 0.435663 6 1 0 -2.253363 0.499168 0.500665 7 6 0 0.647358 -1.301558 0.199805 8 1 0 -1.365769 -1.709963 0.711478 9 1 0 0.984785 -2.342892 0.284541 10 1 0 1.426374 -0.577244 -0.070870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337026 0.000000 3 H 1.097439 2.128689 0.000000 4 H 1.097096 2.141540 1.855241 0.000000 5 C 2.491803 1.464607 3.487060 2.797927 0.000000 6 H 2.111086 1.103979 2.455654 3.109628 2.174159 7 C 3.030019 2.501520 4.125542 2.818928 1.342984 8 H 3.416814 2.171084 4.298953 3.869240 1.104879 9 H 4.125856 3.499222 5.219999 3.879386 2.140640 10 H 2.818974 2.804690 3.880510 2.226027 2.142799 6 7 8 9 10 6 H 0.000000 7 C 3.427435 0.000000 8 H 2.390088 2.116904 0.000000 9 H 4.313886 1.097913 2.471433 0.000000 10 H 3.876310 1.097616 3.113066 1.854408 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 1.511338 -0.514108 -0.005137 2 6 0 0.736098 0.575036 0.014957 3 1 0 2.606306 -0.441194 -0.015244 4 1 0 1.106966 -1.533835 -0.021303 5 6 0 -0.728491 0.577712 0.008126 6 1 0 1.203483 1.574288 -0.027661 7 6 0 -1.518674 -0.508150 -0.002762 8 1 0 -1.186587 1.582335 -0.032352 9 1 0 -2.613646 -0.435452 -0.036904 10 1 0 -1.118146 -1.529082 0.042361 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7314180 5.8042886 4.5354203 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 69.8421318362 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) = 0.494132645667E-01 A.U. after 11 cycles Convg = 0.8596D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001353440 -0.004236710 0.001475974 2 6 0.007220351 -0.010316518 -0.003782808 3 1 0.000421557 0.000253812 -0.000177451 4 1 0.000446659 0.000658288 0.000913236 5 6 0.004526404 0.006979704 -0.005417308 6 1 0.000333454 -0.001035857 0.002882172 7 6 -0.010809090 0.006359033 0.003996890 8 1 -0.000132940 0.001175662 0.000794052 9 1 -0.000788506 0.000721370 0.000099806 10 1 0.000135553 -0.000558783 -0.000784564 ------------------------------------------------------------------- Cartesian Forces: Max 0.010809090 RMS 0.004008302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016307543 RMS 0.003853145 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.75D-03 DEPred=-3.18D-03 R= 5.48D-01 SS= 1.41D+00 RLast= 2.46D-01 DXNew= 3.9830D+00 7.3750D-01 Trust test= 5.48D-01 RLast= 2.46D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00637 0.00672 0.00677 0.00759 Eigenvalues --- 0.01183 0.02857 0.15609 0.15901 0.15997 Eigenvalues --- 0.16005 0.16083 0.16540 0.21183 0.22049 Eigenvalues --- 0.31294 0.31348 0.31611 0.31722 0.31874 Eigenvalues --- 0.31896 0.31947 0.36254 0.80232 RFO step: Lambda=-1.33701979D-03 EMin= 5.80077592D-03 Quartic linear search produced a step of -0.29818. Iteration 1 RMS(Cart)= 0.06167793 RMS(Int)= 0.00401558 Iteration 2 RMS(Cart)= 0.00443707 RMS(Int)= 0.00131880 Iteration 3 RMS(Cart)= 0.00001348 RMS(Int)= 0.00131876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00131876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52661 -0.00357 -0.01652 0.02764 0.01112 2.53773 R2 2.07386 0.00006 -0.00192 0.00430 0.00238 2.07624 R3 2.07321 0.00020 -0.00188 0.00460 0.00273 2.07594 R4 2.76771 -0.01631 -0.01133 -0.01790 -0.02922 2.73848 R5 2.08622 0.00009 -0.00085 0.00310 0.00224 2.08846 R6 2.53787 -0.01319 -0.01672 0.00113 -0.01559 2.52228 R7 2.08792 -0.00053 -0.00240 0.00308 0.00067 2.08859 R8 2.07476 -0.00092 0.00121 -0.00333 -0.00212 2.07263 R9 2.07419 -0.00008 -0.00323 0.00486 0.00163 2.07582 A1 2.12297 0.00040 0.00061 0.00432 0.00320 2.12617 A2 2.14559 0.00028 0.00081 0.00405 0.00313 2.14872 A3 2.01459 -0.00068 -0.00166 -0.00742 -0.01081 2.00378 A4 2.19104 -0.00107 -0.00170 0.00819 0.00294 2.19398 A5 2.08434 0.00226 0.00247 0.00744 0.00631 2.09066 A6 2.00592 -0.00108 -0.00036 -0.00783 -0.01172 1.99421 A7 2.19806 -0.00259 -0.00486 0.00211 -0.00393 2.19413 A8 2.00032 0.00033 -0.00536 0.00634 -0.00020 2.00012 A9 2.08395 0.00230 0.01035 -0.00551 0.00367 2.08763 A10 2.13355 -0.00114 -0.00512 0.00024 -0.00619 2.12736 A11 2.13770 0.00114 0.00776 0.00311 0.00955 2.14725 A12 2.01174 0.00001 -0.00285 -0.00143 -0.00560 2.00615 D1 3.12357 0.00092 -0.00072 0.10220 0.10167 -3.05795 D2 0.05127 -0.00096 -0.03202 -0.04120 -0.07357 -0.02230 D3 -0.00865 -0.00002 0.01023 -0.02561 -0.01504 -0.02368 D4 -3.08094 -0.00190 -0.02107 -0.16901 -0.19028 3.01197 D5 0.01517 -0.00031 -0.00938 -0.02855 -0.03740 -0.02224 D6 -3.08162 -0.00155 -0.03200 -0.10613 -0.13779 3.06377 D7 3.09021 0.00161 0.02063 0.10969 0.12999 -3.06299 D8 -0.00658 0.00038 -0.00198 0.03211 0.02960 0.02301 D9 -3.10982 -0.00064 -0.02858 -0.01913 -0.04763 3.12573 D10 0.05404 -0.00132 -0.02086 -0.12796 -0.14865 -0.09461 D11 -0.01498 0.00059 -0.00470 0.06212 0.05726 0.04228 D12 -3.13431 -0.00009 0.00303 -0.04671 -0.04376 3.10512 Item Value Threshold Converged? Maximum Force 0.016308 0.000450 NO RMS Force 0.003853 0.000300 NO Maximum Displacement 0.188380 0.001800 NO RMS Displacement 0.061683 0.001200 NO Predicted change in Energy=-9.672613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482705 1.489050 -0.095295 2 6 0 -1.180418 0.390554 0.236235 3 1 0 -0.947280 2.484343 -0.121719 4 1 0 0.602941 1.482531 -0.262979 5 6 0 -0.634654 -0.942697 0.393066 6 1 0 -2.246863 0.480006 0.512075 7 6 0 0.641163 -1.288972 0.208942 8 1 0 -1.360288 -1.698366 0.745155 9 1 0 0.989815 -2.317888 0.359695 10 1 0 1.401652 -0.593059 -0.170556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342911 0.000000 3 H 1.098698 2.136922 0.000000 4 H 1.098539 2.149883 1.851153 0.000000 5 C 2.484950 1.449142 3.479560 2.800673 0.000000 6 H 2.121160 1.105167 2.471432 3.118837 2.153476 7 C 3.012150 2.477844 4.107359 2.811655 1.334736 8 H 3.411176 2.157530 4.291514 3.871525 1.105236 9 H 4.107079 3.472867 5.200530 3.870475 2.128653 10 H 2.809207 2.792859 3.871727 2.225883 2.141602 6 7 8 9 10 6 H 0.000000 7 C 3.400274 0.000000 8 H 2.363396 2.112092 0.000000 9 H 4.281064 1.096791 2.460766 0.000000 10 H 3.863821 1.098479 3.112642 1.850894 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 1.508999 -0.509530 -0.003407 2 6 0 0.721625 0.578113 -0.025393 3 1 0 2.603141 -0.431448 0.058994 4 1 0 1.116034 -1.533829 0.052959 5 6 0 -0.727400 0.573741 -0.007561 6 1 0 1.173527 1.584456 0.041320 7 6 0 -1.503122 -0.512301 0.009370 8 1 0 -1.189847 1.576087 0.047129 9 1 0 -2.597331 -0.442391 0.037106 10 1 0 -1.106135 -1.533009 -0.075565 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7133588 5.8769768 4.5801648 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 69.9598246768 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) = 0.498029257703E-01 A.U. after 12 cycles Convg = 0.2457D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003866407 -0.007261684 0.008853856 2 6 0.006573333 0.009177879 0.002684981 3 1 -0.000487763 -0.001369954 -0.002577019 4 1 -0.001542395 -0.001053312 -0.003625949 5 6 0.000500803 0.001321239 0.002842680 6 1 -0.000921508 -0.000126636 -0.004199911 7 6 -0.000572778 -0.000632256 -0.007001961 8 1 -0.000538380 -0.000046696 -0.000772272 9 1 0.000578725 -0.000286949 0.001393792 10 1 0.000276371 0.000278368 0.002401802 ------------------------------------------------------------------- Cartesian Forces: Max 0.009177879 RMS 0.003622259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011640267 RMS 0.002549652 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 3.90D-04 DEPred=-9.67D-04 R=-4.03D-01 Trust test=-4.03D-01 RLast= 3.49D-01 DXMaxT set to 1.18D+00 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.58221. Iteration 1 RMS(Cart)= 0.03594330 RMS(Int)= 0.00132950 Iteration 2 RMS(Cart)= 0.00149887 RMS(Int)= 0.00035298 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00035298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53773 -0.01164 -0.00647 0.00000 -0.00647 2.53126 R2 2.07624 -0.00097 -0.00138 0.00000 -0.00138 2.07485 R3 2.07594 -0.00096 -0.00159 0.00000 -0.00159 2.07435 R4 2.73848 -0.00061 0.01701 0.00000 0.01701 2.75550 R5 2.08846 -0.00017 -0.00131 0.00000 -0.00131 2.08716 R6 2.52228 0.00088 0.00907 0.00000 0.00907 2.53136 R7 2.08859 0.00014 -0.00039 0.00000 -0.00039 2.08820 R8 2.07263 0.00064 0.00123 0.00000 0.00123 2.07387 R9 2.07582 -0.00046 -0.00095 0.00000 -0.00095 2.07488 A1 2.12617 0.00000 -0.00186 0.00000 -0.00143 2.12473 A2 2.14872 -0.00005 -0.00182 0.00000 -0.00139 2.14733 A3 2.00378 0.00055 0.00629 0.00000 0.00673 2.01051 A4 2.19398 -0.00082 -0.00171 0.00000 -0.00075 2.19324 A5 2.09066 -0.00008 -0.00368 0.00000 -0.00271 2.08795 A6 1.99421 0.00117 0.00682 0.00000 0.00779 2.00199 A7 2.19413 -0.00025 0.00229 0.00000 0.00264 2.19676 A8 2.00012 -0.00021 0.00012 0.00000 0.00046 2.00058 A9 2.08763 0.00051 -0.00214 0.00000 -0.00179 2.08583 A10 2.12736 0.00013 0.00361 0.00000 0.00393 2.13129 A11 2.14725 0.00018 -0.00556 0.00000 -0.00524 2.14201 A12 2.00615 -0.00010 0.00326 0.00000 0.00358 2.00973 D1 -3.05795 -0.00415 -0.05920 0.00000 -0.05928 -3.11723 D2 -0.02230 -0.00071 0.04283 0.00000 0.04293 0.02063 D3 -0.02368 0.00169 0.00875 0.00000 0.00866 -0.01503 D4 3.01197 0.00514 0.11078 0.00000 0.11086 3.12283 D5 -0.02224 0.00086 0.02178 0.00000 0.02169 -0.00054 D6 3.06377 0.00217 0.08022 0.00000 0.08011 -3.13930 D7 -3.06299 -0.00236 -0.07568 0.00000 -0.07557 -3.13856 D8 0.02301 -0.00105 -0.01723 0.00000 -0.01715 0.00586 D9 3.12573 -0.00055 0.02773 0.00000 0.02775 -3.12970 D10 -0.09461 0.00275 0.08655 0.00000 0.08656 -0.00805 D11 0.04228 -0.00190 -0.03334 0.00000 -0.03335 0.00893 D12 3.10512 0.00141 0.02548 0.00000 0.02546 3.13058 Item Value Threshold Converged? Maximum Force 0.011640 0.000450 NO RMS Force 0.002550 0.000300 NO Maximum Displacement 0.108876 0.001800 NO RMS Displacement 0.035917 0.001200 NO Predicted change in Energy=-4.129633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483356 1.493538 -0.083051 2 6 0 -1.173780 0.404518 0.279673 3 1 0 -0.955741 2.482740 -0.145186 4 1 0 0.591867 1.474527 -0.303223 5 6 0 -0.628529 -0.940758 0.417952 6 1 0 -2.251438 0.491302 0.505480 7 6 0 0.644809 -1.297326 0.203870 8 1 0 -1.363690 -1.706145 0.725859 9 1 0 0.987147 -2.333943 0.316186 10 1 0 1.416076 -0.582952 -0.112941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339484 0.000000 3 H 1.097965 2.132381 0.000000 4 H 1.097699 2.145273 1.853796 0.000000 5 C 2.489554 1.458145 3.484900 2.800547 0.000000 6 H 2.115883 1.104475 2.463336 3.115304 2.166169 7 C 3.023905 2.491844 4.119769 2.818353 1.339538 8 H 3.415743 2.165652 4.297895 3.872969 1.105028 9 H 4.119633 3.488568 5.214221 3.878705 2.135820 10 H 2.814346 2.799392 3.876212 2.224577 2.142494 6 7 8 9 10 6 H 0.000000 7 C 3.417368 0.000000 8 H 2.380218 2.115106 0.000000 9 H 4.301891 1.097444 2.467467 0.000000 10 H 3.871320 1.097977 3.113238 1.853133 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 1.511079 -0.511819 -0.004378 2 6 0 0.729827 0.576234 -0.001923 3 1 0 2.606274 -0.436527 0.015778 4 1 0 1.112678 -1.534568 0.009867 5 6 0 -0.728314 0.575821 0.001585 6 1 0 1.191177 1.579734 0.001083 7 6 0 -1.512818 -0.509957 0.002310 8 1 0 -1.189040 1.580220 0.000923 9 1 0 -2.607901 -0.438487 -0.006030 10 1 0 -1.111833 -1.532049 -0.007188 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7347059 5.8310532 4.5512262 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 69.8861258090 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) = 0.490056366903E-01 A.U. after 11 cycles Convg = 0.5998D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002343402 -0.005576523 0.004609243 2 6 0.006980570 -0.002164698 -0.001087654 3 1 0.000032053 -0.000501302 -0.001143934 4 1 -0.000505734 -0.000109830 -0.000926049 5 6 0.002893532 0.004682502 -0.001925914 6 1 -0.000005905 -0.000712960 -0.000109878 7 6 -0.006697816 0.003682143 -0.000727669 8 1 -0.000272293 0.000718127 0.000119119 9 1 -0.000241575 0.000293961 0.000617533 10 1 0.000160571 -0.000311420 0.000575203 ------------------------------------------------------------------- Cartesian Forces: Max 0.006980570 RMS 0.002646872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010045507 RMS 0.002600227 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00581 0.00631 0.00662 0.00676 0.01128 Eigenvalues --- 0.02709 0.02856 0.15519 0.15911 0.16000 Eigenvalues --- 0.16003 0.16052 0.16521 0.21230 0.22044 Eigenvalues --- 0.29555 0.31346 0.31606 0.31867 0.31893 Eigenvalues --- 0.31905 0.32525 0.34878 0.82435 RFO step: Lambda=-6.16998189D-04 EMin= 5.80799952D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.01876432 RMS(Int)= 0.00077237 Iteration 2 RMS(Cart)= 0.00065764 RMS(Int)= 0.00052979 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00052979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53126 -0.00717 0.00000 0.00618 0.00618 2.53744 R2 2.07485 -0.00040 0.00000 0.00141 0.00141 2.07626 R3 2.07435 -0.00031 0.00000 0.00176 0.00176 2.07611 R4 2.75550 -0.01005 0.00000 -0.02965 -0.02965 2.72584 R5 2.08716 -0.00007 0.00000 0.00232 0.00232 2.08948 R6 2.53136 -0.00749 0.00000 -0.00906 -0.00906 2.52230 R7 2.08820 -0.00028 0.00000 0.00078 0.00078 2.08898 R8 2.07387 -0.00029 0.00000 -0.00026 -0.00026 2.07361 R9 2.07488 -0.00026 0.00000 0.00085 0.00085 2.07573 A1 2.12473 0.00017 0.00000 0.00543 0.00367 2.12841 A2 2.14733 0.00003 0.00000 0.00500 0.00324 2.15057 A3 2.01051 -0.00014 0.00000 -0.00682 -0.00858 2.00193 A4 2.19324 -0.00110 0.00000 0.00091 0.00090 2.19414 A5 2.08795 0.00126 0.00000 0.00762 0.00761 2.09556 A6 2.00199 -0.00015 0.00000 -0.00850 -0.00851 1.99348 A7 2.19676 -0.00172 0.00000 -0.00602 -0.00606 2.19071 A8 2.00058 0.00013 0.00000 -0.00241 -0.00245 1.99814 A9 2.08583 0.00159 0.00000 0.00847 0.00844 2.09427 A10 2.13129 -0.00064 0.00000 -0.00591 -0.00592 2.12537 A11 2.14201 0.00067 0.00000 0.01142 0.01140 2.15341 A12 2.00973 -0.00002 0.00000 -0.00534 -0.00536 2.00437 D1 -3.11723 -0.00118 0.00000 -0.07607 -0.07603 3.08993 D2 0.02063 -0.00090 0.00000 -0.06895 -0.06888 -0.04825 D3 -0.01503 0.00074 0.00000 0.03974 0.03968 0.02465 D4 3.12283 0.00102 0.00001 0.04686 0.04683 -3.11353 D5 -0.00054 0.00021 0.00000 0.00589 0.00585 0.00531 D6 -3.13930 0.00002 0.00000 -0.01002 -0.01001 3.13388 D7 -3.13856 -0.00007 0.00000 -0.00095 -0.00096 -3.13953 D8 0.00586 -0.00025 0.00000 -0.01686 -0.01682 -0.01096 D9 -3.12970 -0.00062 0.00000 -0.02997 -0.02999 3.12350 D10 -0.00805 0.00036 0.00000 -0.01897 -0.01899 -0.02704 D11 0.00893 -0.00043 0.00000 -0.01336 -0.01334 -0.00441 D12 3.13058 0.00055 0.00000 -0.00236 -0.00234 3.12824 Item Value Threshold Converged? Maximum Force 0.010046 0.000450 NO RMS Force 0.002600 0.000300 NO Maximum Displacement 0.056335 0.001800 NO RMS Displacement 0.018867 0.001200 NO Predicted change in Energy=-3.128651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471980 1.492006 -0.053239 2 6 0 -1.167742 0.396936 0.292767 3 1 0 -0.952463 2.473089 -0.170625 4 1 0 0.596520 1.470668 -0.307876 5 6 0 -0.633499 -0.937741 0.410657 6 1 0 -2.248479 0.474022 0.513331 7 6 0 0.637510 -1.285764 0.198636 8 1 0 -1.372067 -1.701574 0.715737 9 1 0 0.981693 -2.320301 0.322527 10 1 0 1.413872 -0.575839 -0.117294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342753 0.000000 3 H 1.098712 2.138104 0.000000 4 H 1.098629 2.150882 1.850144 0.000000 5 C 2.478903 1.442455 3.474678 2.798155 0.000000 6 H 2.124440 1.105704 2.478653 3.124372 2.147504 7 C 3.001736 2.469671 4.097969 2.802883 1.334743 8 H 3.405941 2.150440 4.288300 3.871206 1.105439 9 H 4.097323 3.464727 5.192374 3.862281 2.127930 10 H 2.799379 2.789117 3.859837 2.211916 2.145095 6 7 8 9 10 6 H 0.000000 7 C 3.394821 0.000000 8 H 2.354205 2.116292 0.000000 9 H 4.275355 1.097305 2.465284 0.000000 10 H 3.861697 1.098428 3.118120 1.850235 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 1.504364 -0.509118 0.009888 2 6 0 0.717465 0.578871 0.002451 3 1 0 2.599712 -0.434724 -0.033063 4 1 0 1.112700 -1.535341 -0.011383 5 6 0 -0.724967 0.574779 -0.004696 6 1 0 1.168203 1.588523 -0.001855 7 6 0 -1.497355 -0.513763 0.000768 8 1 0 -1.185985 1.579495 -0.002481 9 1 0 -2.592459 -0.445167 0.011610 10 1 0 -1.099215 -1.537399 -0.013294 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6609904 5.9183131 4.6007401 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 70.0110841460 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) = 0.491071095125E-01 A.U. after 11 cycles Convg = 0.4674D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006279776 -0.008188112 -0.003052772 2 6 0.002422359 0.013398188 -0.003092800 3 1 0.000413841 -0.000602753 0.002582300 4 1 -0.000573517 -0.000249344 0.002057735 5 6 0.002387614 -0.003607028 0.002184068 6 1 0.000418356 0.001295867 -0.000117240 7 6 0.001241961 -0.001128108 -0.001036921 8 1 0.000305365 -0.000450629 -0.000047061 9 1 0.000212192 -0.000428993 -0.000230953 10 1 -0.000548394 -0.000039088 0.000753645 ------------------------------------------------------------------- Cartesian Forces: Max 0.013398188 RMS 0.003431540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011118353 RMS 0.002434044 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 9 8 DE= 1.01D-04 DEPred=-3.13D-04 R=-3.24D-01 Trust test=-3.24D-01 RLast= 1.33D-01 DXMaxT set to 5.92D-01 ITU= -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.56988. Iteration 1 RMS(Cart)= 0.01078599 RMS(Int)= 0.00022366 Iteration 2 RMS(Cart)= 0.00020855 RMS(Int)= 0.00012922 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53744 -0.01112 -0.00352 0.00000 -0.00352 2.53392 R2 2.07626 -0.00100 -0.00080 0.00000 -0.00080 2.07546 R3 2.07611 -0.00103 -0.00100 0.00000 -0.00100 2.07511 R4 2.72584 0.00670 0.01690 0.00000 0.01690 2.74274 R5 2.08948 -0.00034 -0.00132 0.00000 -0.00132 2.08815 R6 2.52230 0.00136 0.00516 0.00000 0.00516 2.52746 R7 2.08898 0.00009 -0.00044 0.00000 -0.00044 2.08853 R8 2.07361 0.00044 0.00015 0.00000 0.00015 2.07376 R9 2.07573 -0.00063 -0.00049 0.00000 -0.00049 2.07524 A1 2.12841 -0.00022 -0.00209 0.00000 -0.00166 2.12674 A2 2.15057 -0.00036 -0.00185 0.00000 -0.00142 2.14915 A3 2.00193 0.00080 0.00489 0.00000 0.00532 2.00725 A4 2.19414 -0.00015 -0.00051 0.00000 -0.00051 2.19363 A5 2.09556 -0.00129 -0.00434 0.00000 -0.00434 2.09122 A6 1.99348 0.00145 0.00485 0.00000 0.00485 1.99833 A7 2.19071 0.00098 0.00345 0.00000 0.00346 2.19417 A8 1.99814 0.00007 0.00139 0.00000 0.00140 1.99954 A9 2.09427 -0.00105 -0.00481 0.00000 -0.00480 2.08947 A10 2.12537 0.00043 0.00337 0.00000 0.00338 2.12874 A11 2.15341 -0.00057 -0.00650 0.00000 -0.00650 2.14692 A12 2.00437 0.00014 0.00305 0.00000 0.00306 2.00743 D1 3.08993 0.00237 0.04333 0.00000 0.04333 3.13326 D2 -0.04825 0.00189 0.03926 0.00000 0.03925 -0.00900 D3 0.02465 -0.00131 -0.02261 0.00000 -0.02261 0.00205 D4 -3.11353 -0.00178 -0.02669 0.00000 -0.02669 -3.14021 D5 0.00531 -0.00040 -0.00333 0.00000 -0.00332 0.00198 D6 3.13388 0.00000 0.00570 0.00000 0.00570 3.13958 D7 -3.13953 0.00005 0.00055 0.00000 0.00055 -3.13897 D8 -0.01096 0.00045 0.00959 0.00000 0.00958 -0.00138 D9 3.12350 0.00044 0.01709 0.00000 0.01710 3.14059 D10 -0.02704 0.00073 0.01082 0.00000 0.01083 -0.01621 D11 -0.00441 0.00001 0.00760 0.00000 0.00760 0.00319 D12 3.12824 0.00030 0.00133 0.00000 0.00133 3.12957 Item Value Threshold Converged? Maximum Force 0.011118 0.000450 NO RMS Force 0.002434 0.000300 NO Maximum Displacement 0.032079 0.001800 NO RMS Displacement 0.010766 0.001200 NO Predicted change in Energy=-1.338701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478447 1.492870 -0.070215 2 6 0 -1.171174 0.401219 0.285331 3 1 0 -0.954475 2.478890 -0.156198 4 1 0 0.594013 1.473083 -0.305289 5 6 0 -0.630676 -0.939545 0.414825 6 1 0 -2.250168 0.483816 0.508898 7 6 0 0.641669 -1.292431 0.201637 8 1 0 -1.367316 -1.704261 0.721500 9 1 0 0.984804 -2.328170 0.318920 10 1 0 1.415135 -0.579969 -0.114789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340890 0.000000 3 H 1.098286 2.135094 0.000000 4 H 1.098099 2.147932 1.852483 0.000000 5 C 2.484971 1.451397 3.480892 2.799857 0.000000 6 H 2.119566 1.105004 2.470120 3.119442 2.158138 7 C 3.014377 2.482308 4.110789 2.811995 1.337475 8 H 3.411532 2.159111 4.294129 3.872547 1.105205 9 H 4.110095 3.478352 5.205226 3.871935 2.132429 10 H 2.807899 2.794963 3.869546 2.219359 2.143626 6 7 8 9 10 6 H 0.000000 7 C 3.407666 0.000000 8 H 2.369031 2.115627 0.000000 9 H 4.290501 1.097384 2.466536 0.000000 10 H 3.867179 1.098171 3.115356 1.851890 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 1.508187 -0.510630 0.001757 2 6 0 0.724485 0.577393 -0.000034 3 1 0 2.603894 -0.435731 -0.005281 4 1 0 1.112923 -1.535123 0.000714 5 6 0 -0.726910 0.575377 -0.001119 6 1 0 1.181258 1.583570 -0.000168 7 6 0 -1.506189 -0.511617 0.001655 8 1 0 -1.187770 1.579909 -0.000550 9 1 0 -2.601324 -0.441392 0.001548 10 1 0 -1.106411 -1.534370 -0.009815 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7031769 5.8682004 4.5722444 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 69.9390828838 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) = 0.488728717810E-01 A.U. after 10 cycles Convg = 0.8627D-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 -0.004059565 -0.006690472 0.001324610 2 6 0.005110707 0.004425598 -0.001994844 3 1 0.000220069 -0.000605901 0.000462844 4 1 -0.000577706 -0.000183504 0.000366955 5 6 0.002664798 0.001264867 -0.000139978 6 1 0.000186424 0.000149051 -0.000122221 7 6 -0.003327832 0.001626660 -0.000851930 8 1 -0.000021401 0.000221549 0.000049392 9 1 -0.000048423 -0.000013520 0.000251524 10 1 -0.000147070 -0.000194329 0.000653647 ------------------------------------------------------------------- Cartesian Forces: Max 0.006690472 RMS 0.002142092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008942809 RMS 0.001796601 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 9 8 10 ITU= 0 -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00581 0.00633 0.00675 0.00844 0.01317 Eigenvalues --- 0.02723 0.04614 0.15567 0.15966 0.15997 Eigenvalues --- 0.16001 0.16112 0.16482 0.21221 0.22076 Eigenvalues --- 0.28979 0.31344 0.31613 0.31866 0.31892 Eigenvalues --- 0.31905 0.32247 0.49915 0.84911 RFO step: Lambda=-1.87917001D-04 EMin= 5.80842498D-03 Quartic linear search produced a step of 0.00003. Iteration 1 RMS(Cart)= 0.00956767 RMS(Int)= 0.00017418 Iteration 2 RMS(Cart)= 0.00013139 RMS(Int)= 0.00012144 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53392 -0.00894 0.00000 -0.00856 -0.00856 2.52536 R2 2.07546 -0.00068 0.00000 -0.00058 -0.00058 2.07488 R3 2.07511 -0.00064 0.00000 -0.00043 -0.00043 2.07467 R4 2.74274 -0.00301 0.00000 -0.01056 -0.01056 2.73219 R5 2.08815 -0.00020 0.00000 0.00089 0.00089 2.08904 R6 2.52746 -0.00373 0.00000 -0.00295 -0.00295 2.52451 R7 2.08853 -0.00013 0.00000 0.00068 0.00068 2.08922 R8 2.07376 0.00002 0.00000 0.00050 0.00050 2.07426 R9 2.07524 -0.00042 0.00000 -0.00016 -0.00016 2.07508 A1 2.12674 -0.00007 0.00000 0.00088 0.00074 2.12748 A2 2.14915 -0.00020 0.00000 0.00050 0.00035 2.14950 A3 2.00725 0.00028 0.00000 -0.00111 -0.00125 2.00600 A4 2.19363 -0.00071 0.00000 -0.00090 -0.00090 2.19273 A5 2.09122 0.00017 0.00000 0.00224 0.00224 2.09346 A6 1.99833 0.00054 0.00000 -0.00134 -0.00134 1.99700 A7 2.19417 -0.00058 0.00000 -0.00189 -0.00191 2.19225 A8 1.99954 0.00011 0.00000 -0.00232 -0.00234 1.99720 A9 2.08947 0.00047 0.00000 0.00425 0.00423 2.09370 A10 2.12874 -0.00018 0.00000 -0.00167 -0.00205 2.12670 A11 2.14692 0.00014 0.00000 0.00369 0.00331 2.15023 A12 2.00743 0.00005 0.00000 -0.00138 -0.00175 2.00568 D1 3.13326 0.00035 0.00000 0.02396 0.02396 -3.12597 D2 -0.00900 0.00031 0.00000 0.02584 0.02584 0.01684 D3 0.00205 -0.00015 0.00000 -0.00928 -0.00928 -0.00723 D4 -3.14021 -0.00019 0.00000 -0.00740 -0.00739 3.13558 D5 0.00198 -0.00005 0.00000 -0.01103 -0.01101 -0.00903 D6 3.13958 0.00001 0.00000 0.00181 0.00180 3.14138 D7 -3.13897 -0.00002 0.00000 -0.01282 -0.01281 3.13140 D8 -0.00138 0.00005 0.00000 0.00002 0.00001 -0.00137 D9 3.14059 -0.00017 0.00000 -0.00802 -0.00801 3.13258 D10 -0.01621 0.00052 0.00000 0.04552 0.04552 0.02931 D11 0.00319 -0.00024 0.00000 -0.02145 -0.02146 -0.01827 D12 3.12957 0.00045 0.00000 0.03209 0.03207 -3.12155 Item Value Threshold Converged? Maximum Force 0.008943 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.023683 0.001800 NO RMS Displacement 0.009572 0.001200 NO Predicted change in Energy=-9.458678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479861 1.484863 -0.078305 2 6 0 -1.169927 0.398934 0.282847 3 1 0 -0.949841 2.474841 -0.146289 4 1 0 0.593536 1.465323 -0.307987 5 6 0 -0.630767 -0.935944 0.416154 6 1 0 -2.249205 0.480470 0.507761 7 6 0 0.637550 -1.288777 0.189105 8 1 0 -1.368793 -1.698285 0.726690 9 1 0 0.983115 -2.322622 0.317902 10 1 0 1.417558 -0.573301 -0.103258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336361 0.000000 3 H 1.097980 2.131193 0.000000 4 H 1.097869 2.143845 1.851293 0.000000 5 C 2.475393 1.445810 3.471542 2.790947 0.000000 6 H 2.117275 1.105474 2.468530 3.117139 2.152664 7 C 3.002198 2.474699 4.098429 2.798947 1.335916 8 H 3.401565 2.152875 4.283992 3.863898 1.105567 9 H 4.098075 3.470402 5.193018 3.859020 2.130057 10 H 2.799439 2.790950 3.859741 2.208374 2.144046 6 7 8 9 10 6 H 0.000000 7 C 3.400754 0.000000 8 H 2.360090 2.117099 0.000000 9 H 4.282669 1.097651 2.467464 0.000000 10 H 3.863797 1.098087 3.117396 1.851011 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 1.501352 -0.510316 -0.002556 2 6 0 0.722638 0.575715 -0.000696 3 1 0 2.596925 -0.438646 0.009371 4 1 0 1.104356 -1.533866 0.005059 5 6 0 -0.723168 0.575527 0.002782 6 1 0 1.179520 1.582357 -0.002974 7 6 0 -1.500846 -0.510671 -0.005142 8 1 0 -1.180559 1.582040 0.004085 9 1 0 -2.596092 -0.439008 0.006539 10 1 0 -1.104008 -1.534407 0.011599 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7340825 5.9125572 4.6006975 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 70.0229018346 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) = 0.488652651726E-01 A.U. after 10 cycles Convg = 0.3341D-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 -0.000620079 -0.000486969 0.002034603 2 6 -0.000409807 0.004010385 -0.000837092 3 1 -0.000104683 -0.000347853 -0.000694305 4 1 -0.000341358 -0.000158601 -0.000419536 5 6 0.001722294 -0.003139909 -0.001239197 6 1 0.000093998 0.000478720 -0.000051380 7 6 -0.000015960 0.000444834 0.003095078 8 1 0.000409924 -0.000237903 -0.000058490 9 1 -0.000142214 -0.000208065 -0.000824099 10 1 -0.000592115 -0.000354639 -0.001005582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004010385 RMS 0.001284294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003739835 RMS 0.000844483 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 Update second derivatives using D2CorX and points 5 7 6 9 8 10 11 DE= -7.61D-06 DEPred=-9.46D-05 R= 8.04D-02 Trust test= 8.04D-02 RLast= 7.45D-02 DXMaxT set to 2.96D-01 ITU= -1 0 -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.00631 0.00678 0.01175 0.02167 Eigenvalues --- 0.03089 0.04877 0.15588 0.15944 0.15992 Eigenvalues --- 0.16005 0.16135 0.16472 0.21220 0.22070 Eigenvalues --- 0.30869 0.31339 0.31742 0.31863 0.31893 Eigenvalues --- 0.31898 0.34167 0.53105 0.64730 RFO step: Lambda=-1.08270605D-04 EMin= 5.75133105D-03 Quartic linear search produced a step of -0.47840. Iteration 1 RMS(Cart)= 0.00975732 RMS(Int)= 0.00025395 Iteration 2 RMS(Cart)= 0.00020951 RMS(Int)= 0.00015758 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52536 -0.00161 0.00409 -0.01331 -0.00921 2.51615 R2 2.07488 -0.00023 0.00028 -0.00129 -0.00102 2.07386 R3 2.07467 -0.00024 0.00021 -0.00122 -0.00102 2.07366 R4 2.73219 0.00374 0.00505 -0.00132 0.00373 2.73592 R5 2.08904 -0.00007 -0.00043 0.00037 -0.00006 2.08899 R6 2.52451 -0.00090 0.00141 -0.00340 -0.00199 2.52253 R7 2.08922 -0.00013 -0.00033 0.00048 0.00015 2.08937 R8 2.07426 0.00005 -0.00024 0.00049 0.00025 2.07451 R9 2.07508 -0.00038 0.00008 -0.00078 -0.00070 2.07438 A1 2.12748 0.00001 -0.00035 -0.00012 -0.00050 2.12698 A2 2.14950 -0.00007 -0.00017 -0.00067 -0.00087 2.14863 A3 2.00600 0.00008 0.00060 0.00100 0.00156 2.00756 A4 2.19273 0.00031 0.00043 -0.00073 -0.00031 2.19242 A5 2.09346 -0.00066 -0.00107 -0.00047 -0.00155 2.09191 A6 1.99700 0.00035 0.00064 0.00120 0.00183 1.99883 A7 2.19225 0.00043 0.00092 0.00024 0.00116 2.19342 A8 1.99720 0.00027 0.00112 -0.00139 -0.00026 1.99694 A9 2.09370 -0.00070 -0.00202 0.00114 -0.00087 2.09283 A10 2.12670 0.00014 0.00098 0.00031 0.00077 2.12747 A11 2.15023 -0.00015 -0.00159 0.00065 -0.00146 2.14878 A12 2.00568 0.00006 0.00084 0.00047 0.00079 2.00646 D1 -3.12597 -0.00069 -0.01146 0.00219 -0.00928 -3.13525 D2 0.01684 -0.00063 -0.01236 -0.00582 -0.01818 -0.00134 D3 -0.00723 0.00040 0.00444 0.01395 0.01839 0.01116 D4 3.13558 0.00047 0.00354 0.00595 0.00949 -3.13812 D5 -0.00903 0.00009 0.00527 -0.00979 -0.00453 -0.01356 D6 3.14138 -0.00002 -0.00086 -0.00911 -0.00997 3.13141 D7 3.13140 0.00003 0.00613 -0.00217 0.00395 3.13536 D8 -0.00137 -0.00009 0.00000 -0.00149 -0.00148 -0.00286 D9 3.13258 0.00069 0.00383 0.03458 0.03840 -3.11220 D10 0.02931 -0.00106 -0.02178 -0.01303 -0.03481 -0.00550 D11 -0.01827 0.00082 0.01027 0.03385 0.04412 0.02585 D12 -3.12155 -0.00094 -0.01534 -0.01376 -0.02909 3.13254 Item Value Threshold Converged? Maximum Force 0.003740 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.030871 0.001800 NO RMS Displacement 0.009756 0.001200 NO Predicted change in Energy=-9.642061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479736 1.484539 -0.070281 2 6 0 -1.169486 0.400979 0.280434 3 1 0 -0.953050 2.471268 -0.152238 4 1 0 0.592622 1.463410 -0.302092 5 6 0 -0.628015 -0.934415 0.420476 6 1 0 -2.249913 0.483310 0.499306 7 6 0 0.641597 -1.286131 0.205441 8 1 0 -1.366252 -1.696686 0.730975 9 1 0 0.980213 -2.325686 0.304414 10 1 0 1.415385 -0.575087 -0.111815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331487 0.000000 3 H 1.097441 2.126063 0.000000 4 H 1.097331 2.138486 1.851307 0.000000 5 C 2.472684 1.447785 3.468764 2.785970 0.000000 6 H 2.111969 1.105443 2.461370 3.111726 2.155622 7 C 3.001670 2.476285 4.097424 2.796420 1.334864 8 H 3.398251 2.154508 4.280495 3.858837 1.105649 9 H 4.097519 3.472245 5.191994 3.856854 2.129672 10 H 2.799154 2.790720 3.858937 2.206493 2.141946 6 7 8 9 10 6 H 0.000000 7 C 3.402662 0.000000 8 H 2.363664 2.115703 0.000000 9 H 4.285108 1.097784 2.466473 0.000000 10 H 3.863687 1.097717 3.115410 1.851275 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 1.499472 -0.510133 0.001619 2 6 0 0.725383 0.573201 -0.004067 3 1 0 2.594650 -0.439695 0.001058 4 1 0 1.100066 -1.532194 0.002746 5 6 0 -0.722380 0.575011 0.003632 6 1 0 1.185471 1.578340 -0.008255 7 6 0 -1.502198 -0.508384 0.002897 8 1 0 -1.178139 1.582350 0.007188 9 1 0 -2.597306 -0.434778 -0.018348 10 1 0 -1.106397 -1.532193 -0.008874 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8180369 5.9115894 4.6042512 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 70.0460254533 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) = 0.488606430451E-01 A.U. after 10 cycles Convg = 0.9594D-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 0.002200575 0.004102776 -0.001766744 2 6 -0.002937163 -0.002407412 0.002295370 3 1 0.000069201 0.000435065 -0.000155712 4 1 0.000410866 0.000304614 0.000111616 5 6 -0.000151643 -0.001877764 0.000204218 6 1 -0.000131571 -0.000067695 -0.000073794 7 6 -0.000248944 -0.000701476 -0.002458153 8 1 0.000321136 -0.000087051 -0.000028096 9 1 0.000295190 0.000246967 0.001180240 10 1 0.000172352 0.000051977 0.000691056 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102776 RMS 0.001382721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005806403 RMS 0.001152952 Search for a local minimum. Step number 12 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 5 7 6 9 8 10 11 12 DE= -4.62D-06 DEPred=-9.64D-05 R= 4.79D-02 Trust test= 4.79D-02 RLast= 8.11D-02 DXMaxT set to 1.48D-01 ITU= -1 -1 0 -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00643 0.00696 0.01505 0.02566 Eigenvalues --- 0.04377 0.04791 0.15598 0.15840 0.15972 Eigenvalues --- 0.16014 0.16120 0.16330 0.21145 0.22042 Eigenvalues --- 0.31023 0.31282 0.31511 0.31864 0.31895 Eigenvalues --- 0.31899 0.35342 0.54675 0.68647 RFO step: Lambda=-4.12672692D-05 EMin= 5.80318603D-03 Quartic linear search produced a step of -0.48719. Iteration 1 RMS(Cart)= 0.00675736 RMS(Int)= 0.00009506 Iteration 2 RMS(Cart)= 0.00007571 RMS(Int)= 0.00005853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51615 0.00581 0.00449 0.00186 0.00634 2.52249 R2 2.07386 0.00037 0.00050 -0.00004 0.00046 2.07432 R3 2.07366 0.00037 0.00050 -0.00006 0.00043 2.07409 R4 2.73592 0.00229 -0.00182 0.00525 0.00343 2.73935 R5 2.08899 0.00011 0.00003 -0.00027 -0.00024 2.08874 R6 2.52253 0.00041 0.00097 -0.00095 0.00002 2.52254 R7 2.08937 -0.00016 -0.00008 -0.00054 -0.00061 2.08876 R8 2.07451 -0.00004 -0.00012 0.00001 -0.00012 2.07440 R9 2.07438 -0.00004 0.00034 -0.00056 -0.00022 2.07416 A1 2.12698 0.00019 0.00024 0.00024 0.00053 2.12751 A2 2.14863 0.00019 0.00042 0.00003 0.00050 2.14913 A3 2.00756 -0.00038 -0.00076 -0.00030 -0.00102 2.00654 A4 2.19242 0.00057 0.00015 0.00068 0.00082 2.19324 A5 2.09191 -0.00022 0.00075 -0.00142 -0.00069 2.09123 A6 1.99883 -0.00034 -0.00089 0.00079 -0.00011 1.99871 A7 2.19342 0.00018 -0.00057 0.00038 -0.00020 2.19322 A8 1.99694 0.00021 0.00013 0.00153 0.00165 1.99858 A9 2.09283 -0.00039 0.00042 -0.00187 -0.00145 2.09137 A10 2.12747 0.00004 -0.00037 0.00032 0.00013 2.12760 A11 2.14878 0.00008 0.00071 -0.00034 0.00056 2.14934 A12 2.00646 -0.00007 -0.00038 -0.00002 -0.00021 2.00625 D1 -3.13525 -0.00017 0.00452 -0.01446 -0.00994 3.13800 D2 -0.00134 0.00007 0.00886 -0.00649 0.00236 0.00102 D3 0.01116 -0.00033 -0.00896 -0.00856 -0.01752 -0.00636 D4 -3.13812 -0.00010 -0.00462 -0.00059 -0.00522 3.13985 D5 -0.01356 0.00022 0.00221 0.01170 0.01391 0.00035 D6 3.13141 -0.00003 0.00486 -0.00004 0.00481 3.13622 D7 3.13536 0.00000 -0.00193 0.00411 0.00218 3.13754 D8 -0.00286 -0.00025 0.00072 -0.00763 -0.00692 -0.00977 D9 -3.11220 -0.00122 -0.01871 -0.01295 -0.03166 3.13933 D10 -0.00550 0.00049 0.01696 -0.01445 0.00251 -0.00299 D11 0.02585 -0.00096 -0.02149 -0.00061 -0.02211 0.00374 D12 3.13254 0.00075 0.01417 -0.00211 0.01206 -3.13859 Item Value Threshold Converged? Maximum Force 0.005806 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.022091 0.001800 NO RMS Displacement 0.006752 0.001200 NO Predicted change in Energy=-6.528637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479819 1.487411 -0.072076 2 6 0 -1.169403 0.401569 0.284615 3 1 0 -0.953441 2.474253 -0.154154 4 1 0 0.593242 1.468004 -0.301858 5 6 0 -0.629694 -0.937554 0.414245 6 1 0 -2.249247 0.484265 0.505566 7 6 0 0.639509 -1.289485 0.197098 8 1 0 -1.365990 -1.700444 0.726672 9 1 0 0.982777 -2.325342 0.316104 10 1 0 1.415431 -0.577177 -0.111593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334844 0.000000 3 H 1.097685 2.129596 0.000000 4 H 1.097559 2.141998 1.851103 0.000000 5 C 2.477786 1.449600 3.473948 2.791969 0.000000 6 H 2.114438 1.105314 2.464630 3.114389 2.157048 7 C 3.006077 2.477799 4.102023 2.802649 1.334873 8 H 3.403780 2.156969 4.286508 3.864651 1.105325 9 H 4.102067 3.474034 5.196749 3.863041 2.129707 10 H 2.802865 2.792184 3.863236 2.212456 2.142175 6 7 8 9 10 6 H 0.000000 7 C 3.403858 0.000000 8 H 2.366850 2.114560 0.000000 9 H 4.286696 1.097723 2.464908 0.000000 10 H 3.864894 1.097600 3.114598 1.850998 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 1.503024 -0.509773 0.000260 2 6 0 0.724822 0.574760 0.000263 3 1 0 2.598337 -0.437718 -0.002617 4 1 0 1.106086 -1.533027 0.005635 5 6 0 -0.724777 0.574814 -0.000334 6 1 0 1.183539 1.580386 -0.003676 7 6 0 -1.503053 -0.509700 -0.000597 8 1 0 -1.183294 1.580535 0.005177 9 1 0 -2.598410 -0.437683 0.001055 10 1 0 -1.106352 -1.533101 -0.003129 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7868861 5.8953285 4.5927873 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 70.0092214497 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) = 0.487994228768E-01 A.U. after 10 cycles Convg = 0.4891D-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 0.000176249 0.000245611 0.000198348 2 6 -0.000299476 -0.000417498 -0.000449857 3 1 0.000016861 0.000051481 0.000010055 4 1 0.000031687 0.000004876 -0.000132465 5 6 -0.000168342 0.000236003 0.000704308 6 1 0.000039687 -0.000009106 0.000068691 7 6 0.000190725 -0.000102875 -0.000163101 8 1 -0.000019986 -0.000010123 -0.000198707 9 1 0.000014079 -0.000012475 -0.000015230 10 1 0.000018516 0.000014106 -0.000022043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704308 RMS 0.000209788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000341477 RMS 0.000099698 Search for a local minimum. Step number 13 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 5 7 6 9 8 10 11 12 13 DE= -6.12D-05 DEPred=-6.53D-05 R= 9.38D-01 SS= 1.41D+00 RLast= 4.91D-02 DXNew= 2.4894D-01 1.4731D-01 Trust test= 9.38D-01 RLast= 4.91D-02 DXMaxT set to 1.48D-01 ITU= 1 -1 -1 0 -1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00665 0.00839 0.01767 0.02586 Eigenvalues --- 0.04740 0.04891 0.15485 0.15667 0.15991 Eigenvalues --- 0.16009 0.16126 0.16225 0.21067 0.22036 Eigenvalues --- 0.30881 0.31338 0.31829 0.31869 0.31896 Eigenvalues --- 0.31904 0.39398 0.55042 0.82225 RFO step: Lambda=-1.09175337D-05 EMin= 5.80240965D-03 Quartic linear search produced a step of -0.05594. Iteration 1 RMS(Cart)= 0.00303107 RMS(Int)= 0.00001957 Iteration 2 RMS(Cart)= 0.00001902 RMS(Int)= 0.00001421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52249 0.00034 -0.00035 0.00122 0.00087 2.52336 R2 2.07432 0.00004 -0.00003 0.00008 0.00005 2.07438 R3 2.07409 0.00006 -0.00002 0.00012 0.00010 2.07419 R4 2.73935 -0.00007 -0.00019 0.00120 0.00101 2.74036 R5 2.08874 -0.00003 0.00001 -0.00020 -0.00019 2.08855 R6 2.52254 0.00027 0.00000 -0.00056 -0.00057 2.52198 R7 2.08876 -0.00004 0.00003 -0.00040 -0.00037 2.08839 R8 2.07440 0.00001 0.00001 0.00002 0.00003 2.07443 R9 2.07416 0.00003 0.00001 -0.00022 -0.00021 2.07396 A1 2.12751 0.00003 -0.00003 0.00030 0.00026 2.12777 A2 2.14913 0.00002 -0.00003 0.00021 0.00018 2.14931 A3 2.00654 -0.00004 0.00006 -0.00049 -0.00045 2.00609 A4 2.19324 -0.00001 -0.00005 0.00025 0.00018 2.19341 A5 2.09123 0.00003 0.00004 -0.00029 -0.00028 2.09095 A6 1.99871 -0.00001 0.00001 0.00009 0.00007 1.99878 A7 2.19322 -0.00001 0.00001 -0.00011 -0.00014 2.19308 A8 1.99858 0.00001 -0.00009 0.00051 0.00038 1.99896 A9 2.09137 0.00001 0.00008 -0.00032 -0.00028 2.09109 A10 2.12760 0.00002 -0.00001 -0.00006 -0.00007 2.12753 A11 2.14934 -0.00001 -0.00003 0.00027 0.00024 2.14958 A12 2.00625 -0.00001 0.00001 -0.00020 -0.00019 2.00606 D1 3.13800 0.00008 0.00056 0.00641 0.00697 -3.13822 D2 0.00102 -0.00005 -0.00013 -0.00787 -0.00800 -0.00698 D3 -0.00636 0.00017 0.00098 0.01490 0.01588 0.00952 D4 3.13985 0.00004 0.00029 0.00061 0.00091 3.14076 D5 0.00035 -0.00015 -0.00078 -0.01330 -0.01408 -0.01373 D6 3.13622 0.00003 -0.00027 0.00235 0.00208 3.13831 D7 3.13754 -0.00002 -0.00012 0.00032 0.00020 3.13774 D8 -0.00977 0.00015 0.00039 0.01597 0.01636 0.00659 D9 3.13933 0.00010 0.00177 -0.00045 0.00132 3.14065 D10 -0.00299 0.00008 -0.00014 0.00769 0.00755 0.00455 D11 0.00374 -0.00008 0.00124 -0.01686 -0.01562 -0.01188 D12 -3.13859 -0.00010 -0.00067 -0.00873 -0.00940 3.13520 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.007907 0.001800 NO RMS Displacement 0.003029 0.001200 NO Predicted change in Energy=-5.674893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479536 1.488216 -0.070623 2 6 0 -1.170165 0.401016 0.281599 3 1 0 -0.952866 2.475312 -0.151711 4 1 0 0.592499 1.468287 -0.305345 5 6 0 -0.628900 -0.937436 0.417496 6 1 0 -2.248913 0.484640 0.507006 7 6 0 0.639279 -1.289807 0.196947 8 1 0 -1.366426 -1.701863 0.722488 9 1 0 0.983484 -2.324910 0.319896 10 1 0 1.414910 -0.577954 -0.113131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335302 0.000000 3 H 1.097714 2.130184 0.000000 4 H 1.097612 2.142558 1.850907 0.000000 5 C 2.478782 1.450134 3.475026 2.793173 0.000000 6 H 2.114596 1.105215 2.465040 3.114659 2.157488 7 C 3.006785 2.477930 4.102757 2.803849 1.334574 8 H 3.404732 2.157545 4.287662 3.865705 1.105130 9 H 4.102787 3.474240 5.197499 3.864212 2.129411 10 H 2.803532 2.792276 3.863973 2.213686 2.141951 6 7 8 9 10 6 H 0.000000 7 C 3.403888 0.000000 8 H 2.367702 2.113962 0.000000 9 H 4.286837 1.097739 2.464213 0.000000 10 H 3.864877 1.097491 3.114043 1.850810 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 1.503697 -0.509540 0.001795 2 6 0 0.724724 0.574992 -0.002913 3 1 0 2.599028 -0.437262 0.000190 4 1 0 1.107394 -1.533110 0.001862 5 6 0 -0.725399 0.574658 0.002696 6 1 0 1.183204 1.580624 -0.001912 7 6 0 -1.503086 -0.509904 -0.001463 8 1 0 -1.184496 1.579913 0.000621 9 1 0 -2.598470 -0.438258 0.004124 10 1 0 -1.106279 -1.533141 -0.005577 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7867666 5.8923341 4.5909816 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 70.0042475079 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) = 0.488053746840E-01 A.U. after 10 cycles Convg = 0.3064D-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 -0.000261554 -0.000483648 -0.000482809 2 6 0.000555158 0.000025906 0.000977659 3 1 -0.000004433 0.000000675 0.000083592 4 1 0.000042455 0.000004118 0.000160926 5 6 -0.000987368 0.000556637 -0.001126560 6 1 -0.000057355 -0.000086805 -0.000229300 7 6 0.000686122 -0.000109836 0.000445134 8 1 -0.000032500 0.000071269 0.000396918 9 1 -0.000009383 -0.000053931 -0.000166067 10 1 0.000068858 0.000075615 -0.000059493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126560 RMS 0.000421954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000695493 RMS 0.000217833 Search for a local minimum. Step number 14 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 5 7 6 9 8 10 11 12 13 14 DE= 5.95D-06 DEPred=-5.67D-06 R=-1.05D+00 Trust test=-1.05D+00 RLast= 3.51D-02 DXMaxT set to 7.40D-02 ITU= -1 1 -1 -1 0 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00584 0.00688 0.01543 0.02562 0.02733 Eigenvalues --- 0.04422 0.04904 0.15179 0.15622 0.15982 Eigenvalues --- 0.16006 0.16121 0.16194 0.21023 0.22032 Eigenvalues --- 0.30687 0.31330 0.31826 0.31871 0.31896 Eigenvalues --- 0.31908 0.43516 0.54963 0.83280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.03945718D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.32801 0.67199 Iteration 1 RMS(Cart)= 0.00203954 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52336 -0.00044 -0.00058 0.00010 -0.00048 2.52287 R2 2.07438 0.00000 -0.00004 0.00006 0.00002 2.07440 R3 2.07419 0.00001 -0.00007 0.00010 0.00003 2.07422 R4 2.74036 -0.00065 -0.00068 -0.00061 -0.00129 2.73907 R5 2.08855 0.00000 0.00013 -0.00004 0.00009 2.08864 R6 2.52198 0.00070 0.00038 0.00065 0.00103 2.52300 R7 2.08839 0.00008 0.00025 0.00001 0.00025 2.08865 R8 2.07443 0.00003 -0.00002 0.00001 -0.00001 2.07441 R9 2.07396 0.00011 0.00014 0.00014 0.00027 2.07423 A1 2.12777 -0.00002 -0.00017 0.00003 -0.00014 2.12762 A2 2.14931 -0.00002 -0.00012 0.00000 -0.00011 2.14920 A3 2.00609 0.00004 0.00030 -0.00003 0.00027 2.00636 A4 2.19341 -0.00013 -0.00012 -0.00017 -0.00029 2.19313 A5 2.09095 0.00011 0.00019 0.00021 0.00040 2.09135 A6 1.99878 0.00002 -0.00005 -0.00003 -0.00007 1.99871 A7 2.19308 -0.00003 0.00009 -0.00005 0.00005 2.19313 A8 1.99896 -0.00007 -0.00026 -0.00005 -0.00030 1.99867 A9 2.09109 0.00011 0.00019 0.00010 0.00029 2.09139 A10 2.12753 0.00003 0.00005 0.00011 0.00016 2.12769 A11 2.14958 -0.00003 -0.00016 -0.00014 -0.00031 2.14927 A12 2.00606 -0.00001 0.00013 0.00004 0.00016 2.00622 D1 -3.13822 -0.00006 -0.00468 0.00243 -0.00226 -3.14047 D2 -0.00698 0.00020 0.00538 0.00229 0.00767 0.00069 D3 0.00952 -0.00027 -0.01067 0.00217 -0.00850 0.00102 D4 3.14076 -0.00001 -0.00061 0.00204 0.00143 -3.14100 D5 -0.01373 0.00026 0.00946 -0.00042 0.00904 -0.00469 D6 3.13831 -0.00002 -0.00140 -0.00030 -0.00169 3.13661 D7 3.13774 0.00000 -0.00014 -0.00029 -0.00043 3.13731 D8 0.00659 -0.00027 -0.01099 -0.00017 -0.01116 -0.00458 D9 3.14065 0.00000 -0.00089 0.00151 0.00062 3.14127 D10 0.00455 -0.00017 -0.00507 -0.00014 -0.00521 -0.00066 D11 -0.01188 0.00030 0.01050 0.00138 0.01187 -0.00001 D12 3.13520 0.00012 0.00632 -0.00027 0.00604 3.14124 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.005893 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-8.271904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479681 1.487433 -0.071725 2 6 0 -1.169862 0.401195 0.283362 3 1 0 -0.952653 2.474794 -0.151833 4 1 0 0.592814 1.467425 -0.304411 5 6 0 -0.629629 -0.937303 0.415592 6 1 0 -2.249440 0.484060 0.505274 7 6 0 0.639658 -1.289339 0.197608 8 1 0 -1.366368 -1.700660 0.725607 9 1 0 0.983189 -2.325080 0.316947 10 1 0 1.415338 -0.577024 -0.111800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335047 0.000000 3 H 1.097725 2.129880 0.000000 4 H 1.097629 2.142277 1.851091 0.000000 5 C 2.477763 1.449453 3.474007 2.792040 0.000000 6 H 2.114648 1.105260 2.465050 3.114644 2.156874 7 C 3.005981 2.477826 4.101982 2.802492 1.335116 8 H 3.403806 2.156847 4.286663 3.864725 1.105264 9 H 4.101989 3.474095 5.196733 3.862845 2.129986 10 H 2.802621 2.792190 3.862975 2.212106 2.142390 6 7 8 9 10 6 H 0.000000 7 C 3.403893 0.000000 8 H 2.366720 2.114736 0.000000 9 H 4.286797 1.097732 2.465223 0.000000 10 H 3.864878 1.097636 3.114755 1.851021 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 1.502963 -0.509865 0.000731 2 6 0 0.724760 0.574916 -0.001020 3 1 0 2.598337 -0.438050 0.000224 4 1 0 1.105943 -1.533173 0.002861 5 6 0 -0.724691 0.574969 0.000792 6 1 0 1.183447 1.580500 -0.003711 7 6 0 -1.503018 -0.509808 -0.000593 8 1 0 -1.183261 1.580610 0.003849 9 1 0 -2.598396 -0.437982 0.001232 10 1 0 -1.106153 -1.533181 -0.003921 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7795804 5.8958224 4.5927293 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 70.0079919642 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) = 0.487972178942E-01 A.U. after 10 cycles Convg = 0.2851D-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 0.000006714 0.000024619 -0.000011430 2 6 -0.000025287 -0.000003442 0.000010637 3 1 0.000004600 0.000000075 -0.000024706 4 1 0.000006179 0.000012187 0.000017521 5 6 0.000068947 -0.000043107 0.000006412 6 1 0.000001267 0.000005331 0.000011763 7 6 -0.000062849 0.000003107 -0.000014317 8 1 0.000010272 -0.000006415 -0.000007200 9 1 -0.000004609 0.000005816 -0.000000131 10 1 -0.000005234 0.000001829 0.000011452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068947 RMS 0.000021659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071453 RMS 0.000018410 Search for a local minimum. Step number 15 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 5 7 6 9 8 10 11 12 13 14 15 DE= -8.16D-06 DEPred=-8.27D-06 R= 9.86D-01 SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.2447D-01 7.0775D-02 Trust test= 9.86D-01 RLast= 2.36D-02 DXMaxT set to 7.40D-02 ITU= 1 -1 1 -1 -1 0 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00583 0.00762 0.01530 0.02574 0.02772 Eigenvalues --- 0.04710 0.04904 0.14911 0.15634 0.15978 Eigenvalues --- 0.16006 0.16132 0.16185 0.21004 0.22024 Eigenvalues --- 0.30741 0.31326 0.31816 0.31861 0.31897 Eigenvalues --- 0.31908 0.46544 0.54862 0.82788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.29840391D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71483 0.08933 0.19584 Iteration 1 RMS(Cart)= 0.00093748 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52287 0.00004 -0.00003 0.00011 0.00008 2.52295 R2 2.07440 0.00000 -0.00002 0.00002 0.00000 2.07440 R3 2.07422 0.00000 -0.00003 0.00004 0.00001 2.07423 R4 2.73907 0.00004 0.00017 -0.00014 0.00003 2.73910 R5 2.08864 0.00000 0.00001 -0.00001 0.00000 2.08864 R6 2.52300 -0.00007 -0.00018 0.00011 -0.00007 2.52293 R7 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 R8 2.07441 -0.00001 0.00000 -0.00001 -0.00002 2.07440 R9 2.07423 -0.00001 -0.00004 0.00005 0.00001 2.07424 A1 2.12762 0.00001 -0.00001 0.00003 0.00002 2.12765 A2 2.14920 0.00000 0.00000 0.00001 0.00000 2.14920 A3 2.00636 -0.00001 0.00001 -0.00004 -0.00003 2.00634 A4 2.19313 0.00000 0.00005 -0.00008 -0.00003 2.19310 A5 2.09135 0.00000 -0.00006 0.00006 0.00000 2.09135 A6 1.99871 0.00000 0.00001 0.00001 0.00002 1.99873 A7 2.19313 0.00000 0.00001 -0.00002 0.00000 2.19313 A8 1.99867 0.00001 0.00001 0.00003 0.00005 1.99871 A9 2.09139 -0.00001 -0.00003 -0.00002 -0.00005 2.09134 A10 2.12769 0.00000 -0.00003 0.00006 0.00003 2.12772 A11 2.14927 -0.00001 0.00004 -0.00012 -0.00008 2.14919 A12 2.00622 0.00001 -0.00001 0.00006 0.00005 2.00628 D1 -3.14047 -0.00002 -0.00072 -0.00120 -0.00192 3.14079 D2 0.00069 -0.00002 -0.00062 -0.00093 -0.00155 -0.00086 D3 0.00102 -0.00002 -0.00069 -0.00136 -0.00204 -0.00103 D4 -3.14100 -0.00001 -0.00058 -0.00109 -0.00167 3.14051 D5 -0.00469 0.00000 0.00018 -0.00065 -0.00047 -0.00515 D6 3.13661 0.00001 0.00008 0.00043 0.00050 3.13711 D7 3.13731 -0.00001 0.00008 -0.00090 -0.00082 3.13649 D8 -0.00458 0.00000 -0.00002 0.00017 0.00015 -0.00442 D9 3.14127 0.00001 -0.00044 0.00156 0.00113 -3.14078 D10 -0.00066 0.00001 0.00001 0.00130 0.00131 0.00065 D11 -0.00001 -0.00001 -0.00033 0.00044 0.00011 0.00010 D12 3.14124 0.00000 0.00012 0.00017 0.00029 3.14153 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003406 0.001800 NO RMS Displacement 0.000937 0.001200 YES Predicted change in Energy=-1.116575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479657 1.487442 -0.071722 2 6 0 -1.169801 0.401247 0.283724 3 1 0 -0.952985 2.474485 -0.153635 4 1 0 0.593188 1.467716 -0.302834 5 6 0 -0.629521 -0.937239 0.416071 6 1 0 -2.249404 0.484102 0.505515 7 6 0 0.639575 -1.289386 0.197386 8 1 0 -1.366259 -1.700676 0.725897 9 1 0 0.982948 -2.325271 0.315844 10 1 0 1.415280 -0.576918 -0.111626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335087 0.000000 3 H 1.097726 2.129931 0.000000 4 H 1.097633 2.142320 1.851079 0.000000 5 C 2.477797 1.449470 3.474054 2.792070 0.000000 6 H 2.114686 1.105261 2.465118 3.114684 2.156904 7 C 3.005972 2.477809 4.101973 2.802495 1.335079 8 H 3.403873 2.156894 4.286763 3.864767 1.105264 9 H 4.101976 3.474084 5.196721 3.862826 2.129962 10 H 2.802492 2.792087 3.862836 2.211995 2.142313 6 7 8 9 10 6 H 0.000000 7 C 3.403881 0.000000 8 H 2.366806 2.114676 0.000000 9 H 4.286801 1.097723 2.465165 0.000000 10 H 3.864782 1.097640 3.114680 1.851048 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 1.502981 -0.509850 0.000686 2 6 0 0.724740 0.574953 -0.000879 3 1 0 2.598354 -0.438051 -0.001731 4 1 0 1.105980 -1.533165 0.004646 5 6 0 -0.724728 0.574949 0.001098 6 1 0 1.183409 1.580545 -0.003884 7 6 0 -1.502991 -0.509827 -0.000806 8 1 0 -1.183385 1.580552 0.003793 9 1 0 -2.598367 -0.438074 0.000130 10 1 0 -1.106000 -1.533158 -0.003550 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7793587 5.8958312 4.5927254 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 70.0079511161 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) = 0.487972115116E-01 A.U. after 9 cycles Convg = 0.1931D-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 -0.000014224 -0.000016265 0.000021229 2 6 0.000008505 0.000030820 0.000003210 3 1 0.000010208 0.000003135 0.000014752 4 1 -0.000007414 0.000001676 -0.000022279 5 6 0.000006726 -0.000026784 -0.000014795 6 1 -0.000001294 -0.000000522 -0.000018275 7 6 -0.000008765 0.000010128 0.000002919 8 1 0.000005967 0.000000951 0.000005235 9 1 0.000002249 0.000004093 0.000012641 10 1 -0.000001958 -0.000007232 -0.000004637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030820 RMS 0.000012469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020941 RMS 0.000009647 Search for a local minimum. Step number 16 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 5 7 6 9 8 10 11 12 13 14 15 16 DE= -6.38D-09 DEPred=-1.12D-07 R= 5.72D-02 Trust test= 5.72D-02 RLast= 4.17D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 0 -1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00579 0.01501 0.01976 0.02626 0.02729 Eigenvalues --- 0.04745 0.04906 0.14488 0.15635 0.15945 Eigenvalues --- 0.15999 0.16153 0.16190 0.21002 0.22026 Eigenvalues --- 0.30785 0.31329 0.31824 0.31851 0.31895 Eigenvalues --- 0.31907 0.46340 0.55196 0.84300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.50618382D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.44361 0.47488 0.02809 0.05343 Iteration 1 RMS(Cart)= 0.00045862 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52295 -0.00002 -0.00005 0.00003 -0.00002 2.52293 R2 2.07440 0.00000 -0.00001 0.00000 0.00000 2.07440 R3 2.07423 0.00000 -0.00001 0.00001 0.00000 2.07422 R4 2.73910 0.00002 0.00003 0.00001 0.00004 2.73914 R5 2.08864 0.00000 0.00000 -0.00001 0.00000 2.08864 R6 2.52293 -0.00001 -0.00001 -0.00003 -0.00005 2.52289 R7 2.08865 0.00000 0.00000 -0.00001 -0.00001 2.08864 R8 2.07440 0.00000 0.00001 -0.00001 0.00000 2.07440 R9 2.07424 0.00000 -0.00002 0.00000 -0.00002 2.07422 A1 2.12765 0.00000 -0.00002 0.00005 0.00003 2.12768 A2 2.14920 0.00000 0.00000 0.00003 0.00002 2.14922 A3 2.00634 -0.00001 0.00002 -0.00007 -0.00005 2.00628 A4 2.19310 0.00000 0.00003 -0.00001 0.00002 2.19312 A5 2.09135 -0.00001 -0.00002 0.00000 -0.00002 2.09133 A6 1.99873 0.00000 -0.00001 0.00001 0.00000 1.99873 A7 2.19313 0.00000 0.00000 -0.00001 -0.00001 2.19312 A8 1.99871 0.00000 -0.00002 0.00004 0.00002 1.99873 A9 2.09134 0.00000 0.00002 -0.00003 -0.00001 2.09133 A10 2.12772 0.00000 -0.00002 0.00001 -0.00002 2.12770 A11 2.14919 0.00001 0.00006 -0.00001 0.00004 2.14924 A12 2.00628 0.00000 -0.00003 0.00001 -0.00002 2.00625 D1 3.14079 0.00002 0.00088 0.00002 0.00090 -3.14150 D2 -0.00086 0.00001 0.00067 0.00015 0.00081 -0.00005 D3 -0.00103 0.00002 0.00098 0.00002 0.00100 -0.00003 D4 3.14051 0.00002 0.00077 0.00014 0.00091 3.14142 D5 -0.00515 0.00000 0.00028 -0.00015 0.00012 -0.00503 D6 3.13711 -0.00001 -0.00025 -0.00012 -0.00037 3.13674 D7 3.13649 0.00001 0.00048 -0.00028 0.00021 3.13670 D8 -0.00442 -0.00001 -0.00005 -0.00024 -0.00029 -0.00472 D9 -3.14078 -0.00002 -0.00075 0.00007 -0.00068 -3.14147 D10 0.00065 -0.00001 -0.00071 0.00006 -0.00064 0.00000 D11 0.00010 0.00000 -0.00019 0.00003 -0.00016 -0.00006 D12 3.14153 0.00000 -0.00015 0.00003 -0.00012 3.14141 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-4.759551D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0976 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4495 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1053 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(5,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9053 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1402 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9545 -DE/DX = 0.0 ! ! A4 A(1,2,5) 125.6554 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.8257 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5188 -DE/DX = 0.0 ! ! A7 A(2,5,7) 125.6571 -DE/DX = 0.0 ! ! A8 A(2,5,8) 114.5177 -DE/DX = 0.0 ! ! A9 A(7,5,8) 119.8251 -DE/DX = 0.0 ! ! A10 A(5,7,9) 121.9092 -DE/DX = 0.0 ! ! A11 A(5,7,10) 123.1396 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9511 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0461 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0493 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0588 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.938 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) -0.2953 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) 179.7434 -DE/DX = 0.0 ! ! D7 D(6,2,5,7) 179.7078 -DE/DX = 0.0 ! ! D8 D(6,2,5,8) -0.2535 -DE/DX = 0.0 ! ! D9 D(2,5,7,9) -179.9537 -DE/DX = 0.0 ! ! D10 D(2,5,7,10) 0.0371 -DE/DX = 0.0 ! ! D11 D(8,5,7,9) 0.0057 -DE/DX = 0.0 ! ! D12 D(8,5,7,10) 179.9965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479657 1.487442 -0.071722 2 6 0 -1.169801 0.401247 0.283724 3 1 0 -0.952985 2.474485 -0.153635 4 1 0 0.593188 1.467716 -0.302834 5 6 0 -0.629521 -0.937239 0.416071 6 1 0 -2.249404 0.484102 0.505515 7 6 0 0.639575 -1.289386 0.197386 8 1 0 -1.366259 -1.700676 0.725897 9 1 0 0.982948 -2.325271 0.315844 10 1 0 1.415280 -0.576918 -0.111626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335087 0.000000 3 H 1.097726 2.129931 0.000000 4 H 1.097633 2.142320 1.851079 0.000000 5 C 2.477797 1.449470 3.474054 2.792070 0.000000 6 H 2.114686 1.105261 2.465118 3.114684 2.156904 7 C 3.005972 2.477809 4.101973 2.802495 1.335079 8 H 3.403873 2.156894 4.286763 3.864767 1.105264 9 H 4.101976 3.474084 5.196721 3.862826 2.129962 10 H 2.802492 2.792087 3.862836 2.211995 2.142313 6 7 8 9 10 6 H 0.000000 7 C 3.403881 0.000000 8 H 2.366806 2.114676 0.000000 9 H 4.286801 1.097723 2.465165 0.000000 10 H 3.864782 1.097640 3.114680 1.851048 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 1.502981 -0.509850 0.000686 2 6 0 0.724740 0.574953 -0.000879 3 1 0 2.598354 -0.438051 -0.001731 4 1 0 1.105980 -1.533165 0.004646 5 6 0 -0.724728 0.574949 0.001098 6 1 0 1.183409 1.580545 -0.003884 7 6 0 -1.502991 -0.509827 -0.000806 8 1 0 -1.183385 1.580552 0.003793 9 1 0 -2.598367 -0.438074 0.000130 10 1 0 -1.106000 -1.533158 -0.003550 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7793587 5.8958312 4.5927254 ********************************************************************** 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 -- -1.32734 -1.12529 -0.88834 -0.70105 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51392 -0.44832 -0.44170 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207988 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136332 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887331 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888013 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136329 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880333 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.207988 0.000000 0.000000 0.000000 8 H 0.000000 0.880338 0.000000 0.000000 9 H 0.000000 0.000000 0.887328 0.000000 10 H 0.000000 0.000000 0.000000 0.888020 Mulliken atomic charges: 1 1 C -0.207988 2 C -0.136332 3 H 0.112669 4 H 0.111987 5 C -0.136329 6 H 0.119667 7 C -0.207988 8 H 0.119662 9 H 0.112672 10 H 0.111980 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016668 2 C -0.016665 5 C -0.016667 7 C 0.016664 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= -0.0415 Z= -0.0003 Tot= 0.0415 N-N= 7.000795111607D+01 E-N=-1.117225355509D+02 KE=-1.339902616752D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C4H6|CJL10|30-Nov-2012|0||# opt am1 ge om=connectivity||Title Card Required||0,1|C,-0.4796570762,1.4874417332 ,-0.071721692|C,-1.1698006687,0.4012471082,0.2837236444|H,-0.952984679 ,2.4744845031,-0.1536354915|H,0.5931883954,1.4677159008,-0.3028337072| C,-0.6295212985,-0.9372393224,0.4160708587|H,-2.2494044547,0.484102423 5,0.5055152083|C,0.6395754312,-1.2893855864,0.1973857121|H,-1.36625865 99,-1.7006755558,0.7258965089|H,0.9829484124,-2.3252712987,0.315844463 |H,1.415279538,-0.5769184955,-0.1116259347||Version=EM64W-G09RevC.01|S tate=1-A|HF=0.0487972|RMSD=1.931e-009|RMSF=1.247e-005|Dipole=0.0147103 ,0.005503,-0.0044366|PG=C01 [X(C4H6)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 15:24:20 2012.