Entering Link 1 = C:\G09W\l1.exe PID= 3608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Diels Alder\khaiming_cis_butadiene_o pt.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; -------------------------- khaiming_cis_butadiene_opt -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06642 0.59397 -0.81371 H 0.98592 0.69755 -0.65015 C -0.57976 -0.13199 -2.07112 H 0.11716 -0.53795 -2.77425 C -1.91115 -0.25842 -2.29014 H -2.26834 -0.69948 -3.19722 H -2.60755 0.08397 -1.55347 C -0.94293 1.10207 0.08636 H -1.9964 1.00159 -0.07178 H -0.58027 1.60545 0.95813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(3,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(1,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.49 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.51 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -179.51 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 0.49 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 175.56 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -4.44 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -4.44 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 175.56 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 -0.066416 0.593970 -0.813711 2 1 0 0.985923 0.697551 -0.650147 3 6 0 -0.579758 -0.131986 -2.071116 4 1 0 0.117164 -0.537948 -2.774248 5 6 0 -1.911151 -0.258425 -2.290143 6 1 0 -2.268341 -0.699477 -3.197220 7 1 0 -2.607555 0.083973 -1.553471 8 6 0 -0.942932 1.102072 0.086355 9 1 0 -1.996401 1.001595 -0.071778 10 1 0 -0.580272 1.605448 0.958129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 2.271265 2.606340 1.070000 0.000000 5 C 2.511867 3.463599 1.355200 2.103938 0.000000 6 H 3.493221 4.362282 2.107479 2.428092 1.070000 7 H 2.695316 3.755737 2.103938 3.049783 1.070000 8 C 1.355200 2.103938 2.511867 3.463599 2.904504 9 H 2.107479 3.053066 2.699859 3.760412 2.552658 10 H 2.103938 2.421527 3.492135 4.360184 3.974486 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 3.972928 2.548828 0.000000 9 H 3.568751 1.846877 1.070000 0.000000 10 H 5.042736 3.568319 1.070000 1.852234 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 0.769976 0.624193 0.001267 2 1 0 1.303365 1.551764 0.004274 3 6 0 -0.770007 0.624581 -0.005873 4 1 0 -1.302897 1.552390 -0.015745 5 6 0 -1.452581 -0.546155 0.000302 6 1 0 -2.520504 -0.546712 0.066932 7 1 0 -0.921763 -1.473135 -0.061664 8 6 0 1.451921 -0.546923 0.003756 9 1 0 0.924052 -1.477646 0.000773 10 1 0 2.521892 -0.540835 0.008721 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1735548 6.1030632 4.6302545 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 70.0726490949 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=876022. SCF Done: E(RAM1) = 0.634381052256E-01 A.U. after 12 cycles Convg = 0.3583D-08 -V/T = 1.0019 ********************************************************************** 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 -- -1.31312 -1.12300 -0.87848 -0.71368 -0.62543 Alpha occ. eigenvalues -- -0.54507 -0.51625 -0.45744 -0.44383 -0.42762 Alpha occ. eigenvalues -- -0.34536 Alpha virt. eigenvalues -- 0.01862 0.07531 0.13915 0.15438 0.16406 Alpha virt. eigenvalues -- 0.17276 0.18745 0.19456 0.20388 0.20882 Alpha virt. eigenvalues -- 0.21771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138563 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138743 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.217927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885140 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.885441 0.000000 0.000000 0.000000 8 C 0.000000 4.217784 0.000000 0.000000 9 H 0.000000 0.000000 0.884900 0.000000 10 H 0.000000 0.000000 0.000000 0.885783 Mulliken atomic charges: 1 1 C -0.138563 2 H 0.127209 3 C -0.138743 4 H 0.127073 5 C -0.217927 6 H 0.114860 7 H 0.114559 8 C -0.217784 9 H 0.115100 10 H 0.114217 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011354 3 C -0.011670 5 C 0.011492 8 C 0.011533 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 0.0036 Z= -0.0046 Tot= 0.0059 N-N= 7.007264909490D+01 E-N=-9.109995411653D+01 KE=-3.413987968587D+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 -0.056663349 -0.022223336 -0.034066113 2 1 0.019305218 -0.002401628 -0.004619349 3 6 -0.018290635 0.033507532 0.057550871 4 1 0.018304941 -0.002562713 -0.007875852 5 6 0.050360246 0.003897091 0.007260657 6 1 -0.010394166 -0.008951346 -0.013979194 7 1 -0.019559592 0.004290330 0.006214281 8 6 0.034420406 -0.018510709 -0.032985899 9 1 -0.019574271 0.003044836 0.005489354 10 1 0.002091202 0.009909942 0.017011244 ------------------------------------------------------------------- Cartesian Forces: Max 0.057550871 RMS 0.024010570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061182095 RMS 0.016200954 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. Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.539301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.78670901D-02 EMin= 2.36824168D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.11545645 RMS(Int)= 0.00541934 Iteration 2 RMS(Cart)= 0.00740174 RMS(Int)= 0.00003809 Iteration 3 RMS(Cart)= 0.00003409 RMS(Int)= 0.00003105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01805 0.00000 0.04311 0.04311 2.06512 R2 2.91018 -0.06118 0.00000 -0.18682 -0.18682 2.72336 R3 2.56096 -0.02000 0.00000 -0.03371 -0.03371 2.52725 R4 2.02201 0.01807 0.00000 0.04317 0.04317 2.06517 R5 2.56096 -0.01990 0.00000 -0.03353 -0.03353 2.52742 R6 2.02201 0.01901 0.00000 0.04541 0.04541 2.06742 R7 2.02201 0.01838 0.00000 0.04391 0.04391 2.06592 R8 2.02201 0.01817 0.00000 0.04342 0.04342 2.06542 R9 2.02201 0.01923 0.00000 0.04594 0.04594 2.06794 A1 2.09241 -0.01938 0.00000 -0.08547 -0.08547 2.00694 A2 2.09241 -0.00198 0.00000 0.00307 0.00307 2.09548 A3 2.09836 0.02137 0.00000 0.08240 0.08240 2.18075 A4 2.09241 -0.01936 0.00000 -0.08538 -0.08538 2.00703 A5 2.09836 0.02130 0.00000 0.08216 0.08216 2.18051 A6 2.09241 -0.00194 0.00000 0.00323 0.00323 2.09564 A7 2.09836 -0.00090 0.00000 -0.00457 -0.00457 2.09378 A8 2.09241 0.01054 0.00000 0.05362 0.05361 2.14603 A9 2.09241 -0.00964 0.00000 -0.04905 -0.04906 2.04336 A10 2.09836 0.00978 0.00000 0.04974 0.04974 2.14809 A11 2.09241 -0.00013 0.00000 -0.00067 -0.00067 2.09175 A12 2.09241 -0.00964 0.00000 -0.04907 -0.04907 2.04334 D1 0.00855 0.00001 0.00000 -0.00107 -0.00115 0.00740 D2 -3.13304 -0.00009 0.00000 -0.00329 -0.00333 -3.13637 D3 -3.13304 -0.00021 0.00000 -0.00604 -0.00601 -3.13905 D4 0.00855 -0.00031 0.00000 -0.00827 -0.00819 0.00037 D5 3.14159 -0.00017 0.00000 -0.00352 -0.00358 3.13801 D6 0.00000 -0.00001 0.00000 -0.00071 -0.00077 -0.00077 D7 0.00000 0.00005 0.00000 0.00145 0.00151 0.00151 D8 3.14159 0.00021 0.00000 0.00426 0.00432 -3.13727 D9 3.06410 0.00168 0.00000 0.02969 0.02972 3.09382 D10 -0.07749 0.00133 0.00000 0.02351 0.02353 -0.05396 D11 -0.07749 0.00159 0.00000 0.02746 0.02744 -0.05005 D12 3.06410 0.00123 0.00000 0.02128 0.02126 3.08536 Item Value Threshold Converged? Maximum Force 0.061182 0.000450 NO RMS Force 0.016201 0.000300 NO Maximum Displacement 0.275136 0.001800 NO RMS Displacement 0.119129 0.001200 NO Predicted change in Energy=-1.516050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138402 0.578766 -0.835974 2 1 0 0.949331 0.639482 -0.749993 3 6 0 -0.619191 -0.094913 -2.015755 4 1 0 0.160506 -0.472230 -2.682096 5 6 0 -1.908329 -0.276267 -2.322381 6 1 0 -2.183109 -0.761173 -3.263798 7 1 0 -2.725302 0.035619 -1.666296 8 6 0 -0.916207 1.113152 0.111646 9 1 0 -2.008131 1.083741 0.073818 10 1 0 -0.460902 1.610597 0.973481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092814 0.000000 3 C 1.441140 2.145169 0.000000 4 H 2.145251 2.364566 1.092843 0.000000 5 C 2.464372 3.387805 1.337456 2.108998 0.000000 6 H 3.445373 4.253614 2.108876 2.431953 1.094031 7 H 2.770648 3.834995 2.138893 3.101233 1.093236 8 C 1.337361 2.108795 2.464442 3.387882 2.973093 9 H 2.139768 3.102033 2.772128 3.836547 2.757056 10 H 2.107797 2.429441 3.445192 4.252947 4.064236 6 7 8 9 10 6 H 0.000000 7 H 1.865707 0.000000 8 C 4.063467 2.755900 0.000000 9 H 3.817592 2.154273 1.092974 0.000000 10 H 5.152264 3.817917 1.094309 1.865713 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 -0.720544 0.579689 0.001381 2 1 0 -1.182372 1.570120 -0.000556 3 6 0 0.720595 0.579939 0.002817 4 1 0 1.182174 1.570500 0.009132 5 6 0 1.486662 -0.516380 -0.000515 6 1 0 2.575722 -0.421877 -0.044343 7 1 0 1.076453 -1.528726 0.044768 8 6 0 -1.486431 -0.516638 -0.003077 9 1 0 -1.077252 -1.530128 -0.004701 10 1 0 -2.576413 -0.419547 -0.007937 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6217530 6.0141098 4.6565593 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 70.2038825936 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=876022. SCF Done: E(RAM1) = 0.495534231973E-01 A.U. after 13 cycles Convg = 0.9418D-08 -V/T = 1.0015 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 -0.006709802 0.002127473 0.005630460 2 1 0.008338855 0.000479507 0.000916455 3 6 -0.008994479 -0.000477386 -0.000412629 4 1 0.005804683 -0.001849912 -0.005893325 5 6 0.006594493 -0.001225005 -0.001243313 6 1 -0.004186062 -0.001881119 -0.001165120 7 1 -0.002870239 0.001132122 -0.000671191 8 6 0.006492730 -0.001058962 -0.002298876 9 1 -0.002245537 0.000765857 0.001579171 10 1 -0.002224643 0.001987424 0.003558369 ------------------------------------------------------------------- Cartesian Forces: Max 0.008994479 RMS 0.003925012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010912383 RMS 0.003408987 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-02 DEPred=-1.52D-02 R= 9.16D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.16D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01516 0.01516 0.02673 0.02681 Eigenvalues --- 0.02681 0.02682 0.15351 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16476 0.21257 0.22000 Eigenvalues --- 0.34270 0.35124 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38878 0.53930 0.549461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.55450187D-03 EMin= 2.36857924D-03 Quartic linear search produced a step of 0.00937. Iteration 1 RMS(Cart)= 0.03543109 RMS(Int)= 0.00034183 Iteration 2 RMS(Cart)= 0.00036921 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06512 0.00840 0.00040 0.02449 0.02489 2.09001 R2 2.72336 0.01091 -0.00175 0.03057 0.02882 2.75218 R3 2.52725 0.00151 -0.00032 0.00138 0.00106 2.52831 R4 2.06517 0.00837 0.00040 0.02442 0.02483 2.09000 R5 2.52742 0.00142 -0.00031 0.00121 0.00090 2.52832 R6 2.06742 0.00289 0.00043 0.00971 0.01014 2.07756 R7 2.06592 0.00207 0.00041 0.00743 0.00784 2.07376 R8 2.06542 0.00217 0.00041 0.00769 0.00810 2.07352 R9 2.06794 0.00278 0.00043 0.00945 0.00988 2.07782 A1 2.00694 -0.00140 -0.00080 -0.00944 -0.01024 1.99670 A2 2.09548 -0.00187 0.00003 -0.00884 -0.00881 2.08667 A3 2.18075 0.00327 0.00077 0.01829 0.01906 2.19981 A4 2.00703 -0.00140 -0.00080 -0.00944 -0.01024 1.99679 A5 2.18051 0.00329 0.00077 0.01835 0.01912 2.19963 A6 2.09564 -0.00188 0.00003 -0.00890 -0.00887 2.08677 A7 2.09378 0.00361 -0.00004 0.02235 0.02230 2.11608 A8 2.14603 0.00022 0.00050 0.00354 0.00404 2.15007 A9 2.04336 -0.00383 -0.00046 -0.02585 -0.02632 2.01704 A10 2.14809 -0.00002 0.00047 0.00188 0.00234 2.15043 A11 2.09175 0.00386 -0.00001 0.02405 0.02404 2.11579 A12 2.04334 -0.00384 -0.00046 -0.02592 -0.02638 2.01696 D1 0.00740 -0.00008 -0.00001 -0.01031 -0.01032 -0.00292 D2 -3.13637 -0.00002 -0.00003 -0.00698 -0.00701 3.13980 D3 -3.13905 -0.00004 -0.00006 -0.00784 -0.00789 3.13624 D4 0.00037 0.00002 -0.00008 -0.00451 -0.00458 -0.00422 D5 3.13801 0.00012 -0.00003 0.00458 0.00455 -3.14062 D6 -0.00077 0.00000 -0.00001 0.00046 0.00045 -0.00032 D7 0.00151 0.00007 0.00001 0.00199 0.00200 0.00351 D8 -3.13727 -0.00005 0.00004 -0.00214 -0.00209 -3.13937 D9 3.09382 0.00092 0.00028 0.03278 0.03306 3.12687 D10 -0.05396 0.00117 0.00022 0.04125 0.04147 -0.01249 D11 -0.05005 0.00098 0.00026 0.03627 0.03652 -0.01353 D12 3.08536 0.00122 0.00020 0.04474 0.04494 3.13029 Item Value Threshold Converged? Maximum Force 0.010912 0.000450 NO RMS Force 0.003409 0.000300 NO Maximum Displacement 0.099733 0.001800 NO RMS Displacement 0.035444 0.001200 NO Predicted change in Energy=-7.906577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143810 0.584078 -0.827450 2 1 0 0.958099 0.638065 -0.749420 3 6 0 -0.629982 -0.094104 -2.021094 4 1 0 0.166764 -0.463132 -2.693557 5 6 0 -1.912573 -0.291667 -2.346650 6 1 0 -2.191975 -0.804047 -3.278356 7 1 0 -2.749564 0.039766 -1.719073 8 6 0 -0.900819 1.123473 0.134852 9 1 0 -1.997777 1.103587 0.118640 10 1 0 -0.448100 1.620754 1.004758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105987 0.000000 3 C 1.456393 2.162228 0.000000 4 H 2.162281 2.370341 1.105981 0.000000 5 C 2.490667 3.414133 1.337930 2.115038 0.000000 6 H 3.482644 4.289309 2.127098 2.453948 1.099397 7 H 2.807351 3.878783 2.145172 3.115685 1.097386 8 C 1.337922 2.114979 2.490773 3.414227 3.030532 9 H 2.145267 3.115677 2.807808 3.879214 2.834017 10 H 2.127035 2.453613 3.482758 4.289310 4.127224 6 7 8 9 10 6 H 0.000000 7 H 1.858572 0.000000 8 C 4.127033 2.833605 0.000000 9 H 3.900815 2.252573 1.097258 0.000000 10 H 5.221669 3.900707 1.099536 1.858539 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 0.728147 0.572123 -0.001399 2 1 0 1.185117 1.579289 -0.002672 3 6 0 -0.728246 0.572181 -0.000366 4 1 0 -1.185220 1.579337 0.001955 5 6 0 -1.515263 -0.509789 -0.000724 6 1 0 -2.610728 -0.418071 0.013966 7 1 0 -1.126026 -1.535748 -0.013336 8 6 0 1.515268 -0.509758 0.001688 9 1 0 1.126494 -1.535833 0.002199 10 1 0 2.610928 -0.417520 0.002694 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8685498 5.8116821 4.5457767 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 69.8830076456 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=876022. SCF Done: E(RAM1) = 0.489378809711E-01 A.U. after 13 cycles Convg = 0.8865D-08 -V/T = 1.0014 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 -0.004287054 -0.001607257 -0.002461392 2 1 -0.000657273 -0.000237424 -0.000374951 3 6 -0.001509959 0.002452459 0.004333794 4 1 -0.000234937 0.000585221 0.000543492 5 6 0.005060736 0.000746018 0.000949466 6 1 -0.000635761 0.000318261 0.001390815 7 1 0.000111641 0.000032282 -0.000438923 8 6 0.003307201 -0.002077287 -0.003445632 9 1 0.000249047 0.000146413 0.000140441 10 1 -0.001403640 -0.000358685 -0.000637111 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060736 RMS 0.001956758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008412780 RMS 0.002088704 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.16D-04 DEPred=-7.91D-04 R= 7.79D-01 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3422D-01 Trust test= 7.79D-01 RLast= 1.11D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01516 0.02467 0.02681 Eigenvalues --- 0.02681 0.02684 0.12452 0.16000 0.16000 Eigenvalues --- 0.16000 0.16049 0.16509 0.22000 0.24151 Eigenvalues --- 0.32011 0.37135 0.37230 0.37230 0.37230 Eigenvalues --- 0.37823 0.42819 0.53930 0.658701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.66720820D-04 EMin= 2.36963729D-03 Quartic linear search produced a step of -0.16801. Iteration 1 RMS(Cart)= 0.01676719 RMS(Int)= 0.00011448 Iteration 2 RMS(Cart)= 0.00011432 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09001 -0.00069 -0.00418 0.00765 0.00346 2.09348 R2 2.75218 -0.00841 -0.00484 -0.01293 -0.01777 2.73441 R3 2.52831 -0.00498 -0.00018 -0.00740 -0.00758 2.52073 R4 2.09000 -0.00069 -0.00417 0.00762 0.00344 2.09344 R5 2.52832 -0.00497 -0.00015 -0.00746 -0.00761 2.52071 R6 2.07756 -0.00117 -0.00170 0.00083 -0.00088 2.07668 R7 2.07376 -0.00033 -0.00132 0.00192 0.00060 2.07436 R8 2.07352 -0.00025 -0.00136 0.00219 0.00083 2.07434 R9 2.07782 -0.00124 -0.00166 0.00054 -0.00112 2.07670 A1 1.99670 0.00069 0.00172 -0.00085 0.00087 1.99757 A2 2.08667 0.00149 0.00148 0.00300 0.00448 2.09116 A3 2.19981 -0.00218 -0.00320 -0.00214 -0.00535 2.19446 A4 1.99679 0.00067 0.00172 -0.00091 0.00081 1.99759 A5 2.19963 -0.00215 -0.00321 -0.00201 -0.00523 2.19440 A6 2.08677 0.00148 0.00149 0.00293 0.00442 2.09119 A7 2.11608 0.00120 -0.00375 0.01513 0.01138 2.12747 A8 2.15007 -0.00038 -0.00068 -0.00120 -0.00188 2.14819 A9 2.01704 -0.00081 0.00442 -0.01393 -0.00951 2.00753 A10 2.15043 -0.00042 -0.00039 -0.00197 -0.00237 2.14807 A11 2.11579 0.00122 -0.00404 0.01589 0.01185 2.12764 A12 2.01696 -0.00081 0.00443 -0.01391 -0.00948 2.00748 D1 -0.00292 0.00001 0.00173 0.00012 0.00186 -0.00106 D2 3.13980 -0.00004 0.00118 -0.00130 -0.00012 3.13969 D3 3.13624 0.00004 0.00133 0.00316 0.00449 3.14073 D4 -0.00422 -0.00001 0.00077 0.00174 0.00251 -0.00171 D5 -3.14062 -0.00003 -0.00076 0.00125 0.00048 -3.14014 D6 -0.00032 0.00003 -0.00008 0.00158 0.00151 0.00119 D7 0.00351 -0.00007 -0.00034 -0.00193 -0.00227 0.00124 D8 -3.13937 0.00000 0.00035 -0.00159 -0.00124 -3.14061 D9 3.12687 0.00036 -0.00555 0.02272 0.01716 -3.13915 D10 -0.01249 0.00023 -0.00697 0.02185 0.01488 0.00240 D11 -0.01353 0.00031 -0.00614 0.02123 0.01509 0.00156 D12 3.13029 0.00018 -0.00755 0.02036 0.01281 -3.14008 Item Value Threshold Converged? Maximum Force 0.008413 0.000450 NO RMS Force 0.002089 0.000300 NO Maximum Displacement 0.039998 0.001800 NO RMS Displacement 0.016792 0.001200 NO Predicted change in Energy=-1.624150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142034 0.582784 -0.833124 2 1 0 0.961624 0.637784 -0.754517 3 6 0 -0.625215 -0.090377 -2.019366 4 1 0 0.172153 -0.461108 -2.693155 5 6 0 -1.905942 -0.284548 -2.337691 6 1 0 -2.202772 -0.808046 -3.257198 7 1 0 -2.738180 0.060932 -1.710815 8 6 0 -0.902500 1.115014 0.124865 9 1 0 -1.999670 1.089931 0.101979 10 1 0 -0.467201 1.614408 1.001674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107820 0.000000 3 C 1.446990 2.155950 0.000000 4 H 2.155954 2.364138 1.107803 0.000000 5 C 2.475350 3.402951 1.333902 2.115658 0.000000 6 H 3.472346 4.285702 2.129780 2.465518 1.098932 7 H 2.789740 3.864689 2.140729 3.115695 1.097702 8 C 1.333912 2.115661 2.475395 3.402980 3.004971 9 H 2.140661 3.115652 2.789688 3.864623 2.801779 10 H 2.129898 2.465673 3.472455 4.285825 4.102117 6 7 8 9 10 6 H 0.000000 7 H 1.852859 0.000000 8 C 4.102099 2.801880 0.000000 9 H 3.863630 2.211438 1.097696 0.000000 10 H 5.197930 3.863706 1.098942 1.852833 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 -0.723478 0.573607 0.000260 2 1 0 -1.182040 1.582064 0.001413 3 6 0 0.723512 0.573605 -0.000530 4 1 0 1.182096 1.582033 -0.000952 5 6 0 1.502467 -0.509227 0.000139 6 1 0 2.598936 -0.435722 0.001745 7 1 0 1.105731 -1.532726 -0.000814 8 6 0 -1.502505 -0.509184 -0.000069 9 1 0 -1.105706 -1.532652 0.000146 10 1 0 -2.598993 -0.435801 -0.000337 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8220054 5.9013720 4.5981622 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 70.0218447132 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=876022. SCF Done: E(RAM1) = 0.488167128883E-01 A.U. after 13 cycles Convg = 0.4771D-08 -V/T = 1.0014 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 0.003324915 0.000477207 0.000668317 2 1 -0.001496122 0.000018586 -0.000013280 3 6 0.002066353 -0.001386748 -0.002307613 4 1 -0.001153844 0.000434401 0.000831544 5 6 -0.001733657 -0.000600956 -0.001063145 6 1 0.000102670 0.000446389 0.000674812 7 1 -0.000113557 -0.000120005 -0.000121315 8 6 -0.000581453 0.000970052 0.001774853 9 1 0.000004610 0.000135544 0.000158274 10 1 -0.000419914 -0.000374469 -0.000602446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324915 RMS 0.001126264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002476506 RMS 0.000755737 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.21D-04 DEPred=-1.62D-04 R= 7.46D-01 SS= 1.41D+00 RLast= 4.43D-02 DXNew= 8.4853D-01 1.3286D-01 Trust test= 7.46D-01 RLast= 4.43D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01519 0.02514 0.02681 Eigenvalues --- 0.02683 0.02685 0.12041 0.16000 0.16000 Eigenvalues --- 0.16000 0.16099 0.16437 0.22000 0.23029 Eigenvalues --- 0.36367 0.37230 0.37230 0.37230 0.37343 Eigenvalues --- 0.38841 0.42301 0.53930 0.760161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.81550060D-05 EMin= 2.36941538D-03 Quartic linear search produced a step of -0.20049. Iteration 1 RMS(Cart)= 0.00167637 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09348 -0.00149 -0.00069 -0.00332 -0.00402 2.08946 R2 2.73441 0.00248 0.00356 0.00060 0.00417 2.73858 R3 2.52073 0.00182 0.00152 0.00066 0.00218 2.52290 R4 2.09344 -0.00148 -0.00069 -0.00330 -0.00400 2.08945 R5 2.52071 0.00184 0.00153 0.00069 0.00221 2.52292 R6 2.07668 -0.00081 0.00018 -0.00227 -0.00209 2.07459 R7 2.07436 -0.00002 -0.00012 -0.00022 -0.00034 2.07402 R8 2.07434 -0.00001 -0.00017 -0.00016 -0.00032 2.07402 R9 2.07670 -0.00082 0.00023 -0.00234 -0.00211 2.07459 A1 1.99757 0.00007 -0.00017 0.00085 0.00068 1.99824 A2 2.09116 -0.00020 -0.00090 0.00071 -0.00019 2.09096 A3 2.19446 0.00013 0.00107 -0.00156 -0.00048 2.19398 A4 1.99759 0.00006 -0.00016 0.00082 0.00065 1.99825 A5 2.19440 0.00014 0.00105 -0.00149 -0.00044 2.19396 A6 2.09119 -0.00020 -0.00089 0.00068 -0.00021 2.09098 A7 2.12747 0.00003 -0.00228 0.00182 -0.00046 2.12700 A8 2.14819 0.00019 0.00038 0.00045 0.00082 2.14902 A9 2.00753 -0.00022 0.00191 -0.00227 -0.00036 2.00717 A10 2.14807 0.00021 0.00047 0.00047 0.00095 2.14901 A11 2.12764 0.00000 -0.00238 0.00176 -0.00062 2.12702 A12 2.00748 -0.00021 0.00190 -0.00223 -0.00033 2.00715 D1 -0.00106 -0.00001 -0.00037 -0.00056 -0.00093 -0.00200 D2 3.13969 0.00002 0.00002 0.00000 0.00003 3.13971 D3 3.14073 -0.00001 -0.00090 -0.00022 -0.00112 3.13961 D4 -0.00171 0.00001 -0.00050 0.00035 -0.00016 -0.00186 D5 -3.14014 -0.00004 -0.00010 -0.00119 -0.00129 -3.14143 D6 0.00119 -0.00002 -0.00030 -0.00036 -0.00066 0.00053 D7 0.00124 -0.00003 0.00045 -0.00156 -0.00110 0.00014 D8 -3.14061 -0.00002 0.00025 -0.00072 -0.00047 -3.14108 D9 -3.13915 -0.00006 -0.00344 0.00187 -0.00157 -3.14072 D10 0.00240 -0.00005 -0.00298 0.00109 -0.00190 0.00050 D11 0.00156 -0.00003 -0.00303 0.00246 -0.00057 0.00099 D12 -3.14008 -0.00002 -0.00257 0.00168 -0.00089 -3.14097 Item Value Threshold Converged? Maximum Force 0.002477 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.004504 0.001800 NO RMS Displacement 0.001676 0.001200 NO Predicted change in Energy=-1.736724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140504 0.582907 -0.832459 2 1 0 0.960973 0.638090 -0.753305 3 6 0 -0.624415 -0.091383 -2.020453 4 1 0 0.170925 -0.460989 -2.693783 5 6 0 -1.906432 -0.285360 -2.338613 6 1 0 -2.202953 -0.807144 -3.257873 7 1 0 -2.738794 0.058549 -1.711351 8 6 0 -0.902166 1.115757 0.125840 9 1 0 -1.999193 1.092054 0.102759 10 1 0 -0.467177 1.614293 1.001890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105695 0.000000 3 C 1.449195 2.156675 0.000000 4 H 2.156672 2.365926 1.105689 0.000000 5 C 2.478082 3.404111 1.335073 2.114806 0.000000 6 H 3.473985 4.286256 2.129626 2.464410 1.097826 7 H 2.792581 3.865487 2.142106 3.114732 1.097523 8 C 1.335064 2.114793 2.478085 3.404104 3.007525 9 H 2.142099 3.114724 2.792591 3.865489 2.804670 10 H 2.129627 2.464406 3.473991 4.286254 4.103547 6 7 8 9 10 6 H 0.000000 7 H 1.851561 0.000000 8 C 4.103548 2.804667 0.000000 9 H 3.865530 2.214980 1.097525 0.000000 10 H 5.198255 3.865522 1.097824 1.851551 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 0.724596 0.574447 -0.000383 2 1 0 1.182966 1.580657 -0.001569 3 6 0 -0.724599 0.574454 0.000389 4 1 0 -1.182958 1.580662 0.001702 5 6 0 -1.503762 -0.509669 -0.000219 6 1 0 -2.599128 -0.436211 -0.000376 7 1 0 -1.107486 -1.533154 -0.000937 8 6 0 1.503763 -0.509663 0.000201 9 1 0 1.107493 -1.533152 0.001222 10 1 0 2.599127 -0.436217 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7969805 5.8914442 4.5909146 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 70.0046045055 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=876022. SCF Done: E(RAM1) = 0.487978002035E-01 A.U. after 13 cycles Convg = 0.5650D-08 -V/T = 1.0014 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 0.000357022 0.000095146 0.000150300 2 1 -0.000249152 0.000003836 -0.000005742 3 6 0.000149521 -0.000167631 -0.000319459 4 1 -0.000190075 0.000056460 0.000147786 5 6 0.000113548 -0.000040414 -0.000021636 6 1 -0.000054621 0.000066420 0.000062542 7 1 -0.000073238 -0.000008458 0.000007696 8 6 0.000100335 0.000006436 -0.000040778 9 1 -0.000058301 0.000021468 0.000038323 10 1 -0.000095039 -0.000033262 -0.000019032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357022 RMS 0.000128361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000248421 RMS 0.000088099 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.89D-05 DEPred=-1.74D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 9.21D-03 DXNew= 8.4853D-01 2.7629D-02 Trust test= 1.09D+00 RLast= 9.21D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00237 0.01517 0.01519 0.02514 0.02678 Eigenvalues --- 0.02682 0.02689 0.11828 0.15999 0.16000 Eigenvalues --- 0.16000 0.16043 0.16651 0.21999 0.22119 Eigenvalues --- 0.35080 0.36920 0.37230 0.37230 0.37230 Eigenvalues --- 0.37695 0.43348 0.53932 0.772891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.30248930D-07. DIIS coeffs: 1.10421 -0.10421 Iteration 1 RMS(Cart)= 0.00114245 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08946 -0.00025 -0.00042 -0.00040 -0.00082 2.08864 R2 2.73858 0.00016 0.00043 0.00011 0.00054 2.73913 R3 2.52290 0.00001 0.00023 -0.00021 0.00002 2.52292 R4 2.08945 -0.00025 -0.00042 -0.00039 -0.00081 2.08864 R5 2.52292 0.00000 0.00023 -0.00024 -0.00001 2.52291 R6 2.07459 -0.00007 -0.00022 -0.00004 -0.00026 2.07433 R7 2.07402 0.00006 -0.00004 0.00021 0.00018 2.07419 R8 2.07402 0.00006 -0.00003 0.00021 0.00018 2.07420 R9 2.07459 -0.00007 -0.00022 -0.00003 -0.00025 2.07433 A1 1.99824 0.00009 0.00007 0.00042 0.00050 1.99874 A2 2.09096 0.00005 -0.00002 0.00030 0.00028 2.09124 A3 2.19398 -0.00015 -0.00005 -0.00073 -0.00078 2.19320 A4 1.99825 0.00009 0.00007 0.00043 0.00050 1.99874 A5 2.19396 -0.00014 -0.00005 -0.00072 -0.00076 2.19320 A6 2.09098 0.00005 -0.00002 0.00029 0.00027 2.09125 A7 2.12700 0.00007 -0.00005 0.00063 0.00058 2.12758 A8 2.14902 0.00001 0.00009 0.00003 0.00011 2.14913 A9 2.00717 -0.00008 -0.00004 -0.00065 -0.00069 2.00648 A10 2.14901 0.00001 0.00010 0.00001 0.00011 2.14913 A11 2.12702 0.00007 -0.00006 0.00063 0.00057 2.12759 A12 2.00715 -0.00008 -0.00003 -0.00065 -0.00068 2.00647 D1 -0.00200 0.00000 -0.00010 0.00001 -0.00009 -0.00209 D2 3.13971 0.00000 0.00000 -0.00032 -0.00032 3.13939 D3 3.13961 0.00000 -0.00012 0.00008 -0.00003 3.13958 D4 -0.00186 0.00000 -0.00002 -0.00024 -0.00026 -0.00212 D5 -3.14143 0.00000 -0.00013 0.00011 -0.00002 -3.14146 D6 0.00053 -0.00002 -0.00007 -0.00060 -0.00067 -0.00014 D7 0.00014 0.00000 -0.00011 0.00003 -0.00008 0.00006 D8 -3.14108 -0.00002 -0.00005 -0.00068 -0.00073 3.14137 D9 -3.14072 -0.00002 -0.00016 -0.00051 -0.00067 -3.14140 D10 0.00050 -0.00001 -0.00020 0.00012 -0.00008 0.00042 D11 0.00099 -0.00003 -0.00006 -0.00085 -0.00091 0.00008 D12 -3.14097 -0.00001 -0.00009 -0.00023 -0.00032 -3.14129 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002832 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-5.790452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139751 0.582952 -0.832615 2 1 0 0.961248 0.638275 -0.752962 3 6 0 -0.623763 -0.091555 -2.020796 4 1 0 0.170885 -0.461293 -2.694168 5 6 0 -1.906058 -0.285257 -2.337981 6 1 0 -2.203971 -0.806300 -3.257049 7 1 0 -2.738019 0.058757 -1.710082 8 6 0 -0.902266 1.115639 0.125109 9 1 0 -1.999366 1.091704 0.101327 10 1 0 -0.468676 1.613852 1.001868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105262 0.000000 3 C 1.449483 2.156922 0.000000 4 H 2.156924 2.366855 1.105261 0.000000 5 C 2.477852 3.403915 1.335068 2.114604 0.000000 6 H 3.474033 4.286707 2.129845 2.464915 1.097690 7 H 2.792082 3.864776 2.142246 3.114579 1.097617 8 C 1.335073 2.114608 2.477860 3.403922 3.006147 9 H 2.142252 3.114585 2.792095 3.864787 2.802669 10 H 2.129853 2.464926 3.474041 4.286717 4.102106 6 7 8 9 10 6 H 0.000000 7 H 1.851118 0.000000 8 C 4.102106 2.802662 0.000000 9 H 3.863026 2.212191 1.097619 0.000000 10 H 5.196802 3.863018 1.097689 1.851114 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 -0.724738 0.574901 0.000364 2 1 0 -1.183419 1.580492 0.001719 3 6 0 0.724745 0.574898 -0.000422 4 1 0 1.183433 1.580485 -0.001666 5 6 0 1.503071 -0.509821 0.000347 6 1 0 2.598399 -0.437850 -0.000142 7 1 0 1.106088 -1.533132 0.001304 8 6 0 -1.503076 -0.509815 -0.000326 9 1 0 -1.106102 -1.533132 -0.001537 10 1 0 -2.598403 -0.437844 0.000546 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7818837 5.8953151 4.5925283 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 70.0078908365 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=876022. SCF Done: E(RAM1) = 0.487971921995E-01 A.U. after 13 cycles Convg = 0.6214D-08 -V/T = 1.0014 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 0.000011293 -0.000001987 0.000000923 2 1 0.000001353 0.000001785 -0.000007865 3 6 0.000013573 -0.000002059 -0.000002528 4 1 0.000005891 -0.000003640 0.000005989 5 6 0.000022044 0.000031783 0.000014127 6 1 -0.000021961 -0.000008586 -0.000013761 7 1 -0.000018137 -0.000014570 0.000001804 8 6 0.000000979 -0.000039172 -0.000025626 9 1 -0.000009043 0.000015520 0.000008744 10 1 -0.000005991 0.000020927 0.000018194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039172 RMS 0.000015121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022743 RMS 0.000011540 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.08D-07 DEPred=-5.79D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.80D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00237 0.01516 0.01522 0.02496 0.02663 Eigenvalues --- 0.02682 0.02778 0.10808 0.15993 0.16000 Eigenvalues --- 0.16000 0.16029 0.16560 0.21765 0.22005 Eigenvalues --- 0.35972 0.37084 0.37230 0.37230 0.37231 Eigenvalues --- 0.38569 0.44112 0.53945 0.764281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.25098856D-08. DIIS coeffs: 1.05879 -0.06097 0.00218 Iteration 1 RMS(Cart)= 0.00025468 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08864 0.00000 -0.00004 0.00001 -0.00003 2.08862 R2 2.73913 -0.00001 0.00002 -0.00001 0.00002 2.73914 R3 2.52292 0.00001 0.00000 0.00002 0.00002 2.52294 R4 2.08864 0.00000 -0.00004 0.00002 -0.00002 2.08862 R5 2.52291 0.00002 -0.00001 0.00004 0.00003 2.52294 R6 2.07433 0.00002 -0.00001 0.00006 0.00005 2.07438 R7 2.07419 0.00001 0.00001 0.00003 0.00004 2.07423 R8 2.07420 0.00001 0.00001 0.00002 0.00003 2.07423 R9 2.07433 0.00002 -0.00001 0.00006 0.00005 2.07438 A1 1.99874 0.00000 0.00003 -0.00001 0.00001 1.99875 A2 2.09124 0.00001 0.00002 0.00007 0.00009 2.09133 A3 2.19320 -0.00002 -0.00004 -0.00006 -0.00010 2.19310 A4 1.99874 0.00000 0.00003 -0.00002 0.00001 1.99875 A5 2.19320 -0.00001 -0.00004 -0.00005 -0.00010 2.19310 A6 2.09125 0.00001 0.00002 0.00007 0.00009 2.09133 A7 2.12758 0.00001 0.00004 0.00009 0.00013 2.12771 A8 2.14913 0.00001 0.00000 0.00007 0.00008 2.14920 A9 2.00648 -0.00002 -0.00004 -0.00017 -0.00021 2.00627 A10 2.14913 0.00001 0.00000 0.00007 0.00007 2.14920 A11 2.12759 0.00001 0.00003 0.00009 0.00012 2.12771 A12 2.00647 -0.00002 -0.00004 -0.00016 -0.00020 2.00627 D1 -0.00209 0.00000 0.00000 0.00013 0.00013 -0.00196 D2 3.13939 0.00000 -0.00002 0.00013 0.00012 3.13951 D3 3.13958 0.00000 0.00000 -0.00022 -0.00022 3.13936 D4 -0.00212 0.00000 -0.00001 -0.00022 -0.00023 -0.00235 D5 -3.14146 -0.00001 0.00000 -0.00051 -0.00051 3.14122 D6 -0.00014 0.00001 -0.00004 0.00015 0.00011 -0.00003 D7 0.00006 -0.00001 0.00000 -0.00014 -0.00014 -0.00008 D8 3.14137 0.00001 -0.00004 0.00052 0.00048 -3.14134 D9 -3.14140 0.00000 -0.00004 0.00006 0.00003 -3.14137 D10 0.00042 -0.00001 0.00000 -0.00042 -0.00042 -0.00001 D11 0.00008 0.00000 -0.00005 0.00007 0.00001 0.00010 D12 -3.14129 -0.00001 -0.00002 -0.00042 -0.00044 3.14146 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-2.289932D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3351 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1053 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3351 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5193 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8195 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.6612 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5195 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.6609 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.8195 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.9015 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.1359 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.9626 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.136 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.9019 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9621 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1197 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.8741 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 179.8845 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.1217 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0078 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.0081 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0034 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -180.0126 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.9887 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 0.0238 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.0048 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 180.0173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139751 0.582952 -0.832615 2 1 0 0.961248 0.638275 -0.752962 3 6 0 -0.623763 -0.091555 -2.020796 4 1 0 0.170885 -0.461293 -2.694168 5 6 0 -1.906058 -0.285257 -2.337981 6 1 0 -2.203971 -0.806300 -3.257049 7 1 0 -2.738019 0.058757 -1.710082 8 6 0 -0.902266 1.115639 0.125109 9 1 0 -1.999366 1.091704 0.101327 10 1 0 -0.468676 1.613852 1.001868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105262 0.000000 3 C 1.449483 2.156922 0.000000 4 H 2.156924 2.366855 1.105261 0.000000 5 C 2.477852 3.403915 1.335068 2.114604 0.000000 6 H 3.474033 4.286707 2.129845 2.464915 1.097690 7 H 2.792082 3.864776 2.142246 3.114579 1.097617 8 C 1.335073 2.114608 2.477860 3.403922 3.006147 9 H 2.142252 3.114585 2.792095 3.864787 2.802669 10 H 2.129853 2.464926 3.474041 4.286717 4.102106 6 7 8 9 10 6 H 0.000000 7 H 1.851118 0.000000 8 C 4.102106 2.802662 0.000000 9 H 3.863026 2.212191 1.097619 0.000000 10 H 5.196802 3.863018 1.097689 1.851114 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 -0.724738 0.574901 0.000364 2 1 0 -1.183419 1.580492 0.001719 3 6 0 0.724745 0.574898 -0.000422 4 1 0 1.183433 1.580485 -0.001666 5 6 0 1.503071 -0.509821 0.000347 6 1 0 2.598399 -0.437850 -0.000142 7 1 0 1.106088 -1.533132 0.001304 8 6 0 -1.503076 -0.509815 -0.000326 9 1 0 -1.106102 -1.533132 -0.001537 10 1 0 -2.598403 -0.437844 0.000546 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7818837 5.8953151 4.5925283 ********************************************************************** 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 -1.12532 -0.88833 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55137 -0.51394 -0.44832 -0.44170 -0.43757 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14490 0.14521 0.15734 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 4.136334 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880345 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136333 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880345 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207982 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887325 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.888014 0.000000 0.000000 0.000000 8 C 0.000000 4.207982 0.000000 0.000000 9 H 0.000000 0.000000 0.888014 0.000000 10 H 0.000000 0.000000 0.000000 0.887325 Mulliken atomic charges: 1 1 C -0.136334 2 H 0.119655 3 C -0.136333 4 H 0.119655 5 C -0.207982 6 H 0.112675 7 H 0.111986 8 C -0.207982 9 H 0.111986 10 H 0.112675 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016679 3 C -0.016678 5 C 0.016679 8 C 0.016679 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0001 Tot= 0.0414 N-N= 7.000789083647D+01 E-N=-9.100724484740D+01 KE=-3.411408124002D+01 1|1|UNPC-CH-LAPTOP-01|FOpt|RAM1|ZDO|C4H6|KMT07|15-Feb-2010|0||# opt am 1 geom=connectivity||khaiming_cis_butadiene_opt||0,1|C,-0.1397512713,0 .5829515674,-0.8326148599|H,0.9612476569,0.6382751135,-0.7529620918|C, -0.6237627591,-0.0915550543,-2.0207959336|H,0.1708852878,-0.4612926663 ,-2.6941676026|C,-1.9060577408,-0.2852574331,-2.3379809921|H,-2.203970 8741,-0.806300253,-3.2570488088|H,-2.7380189758,0.0587570598,-1.710082 2852|C,-0.9022658934,1.1156387835,0.1251090119|H,-1.9993662978,1.09170 42795,0.1013268865|H,-0.4686760325,1.613851633,1.0018677056||Version=I A32W-G09RevA.02|State=1-A|HF=0.0487972|RMSD=6.214e-009|RMSF=1.512e-005 |Dipole=-0.015351,0.0024946,0.0048367|PG=C01 [X(C4H6)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 11:19:22 2010.