Entering Link 1 = C:\G09W\l1.exe PID= 2504. 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 07-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\butadiene\butandiene_opti.c hk --------------------------- # 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 -1.59421 1.71287 0. H -2.00463 2.20453 0.85716 C -0.23026 2.15758 -0.55989 H 0.30375 2.95715 -0.09041 C -2.27645 0.70097 -0.5892 H -1.87113 0.20553 -1.44661 H -3.22369 0.39641 -0.19565 C 0.296 1.53969 -1.64517 H -0.23332 0.73952 -2.11892 H 1.24409 1.8531 -2.02964 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(1,5) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 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(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,8) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(3,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(3,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,8) -180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594205 1.712871 0.000000 2 1 0 -2.004628 2.204525 0.857164 3 6 0 -0.230255 2.157576 -0.559890 4 1 0 0.303750 2.957153 -0.090406 5 6 0 -2.276449 0.700968 -0.589204 6 1 0 -1.871127 0.205526 -1.446614 7 1 0 -3.223688 0.396414 -0.195651 8 6 0 0.296003 1.539695 -1.645174 9 1 0 -0.233322 0.739519 -2.118919 10 1 0 1.244089 1.853097 -2.029637 --------------------------------------------------------------------- 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 2.606327 1.070000 0.000000 5 C 1.355200 2.103938 2.511867 3.463611 0.000000 6 H 2.107479 3.053066 2.699859 3.760431 1.070000 7 H 2.103938 2.421527 3.492135 4.360193 1.070000 8 C 2.511867 3.463611 1.355200 2.103938 2.904487 9 H 2.699859 3.760431 2.107479 3.053066 2.552623 10 H 3.492135 4.360193 2.103938 2.421527 3.974473 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 2.552623 3.974473 0.000000 9 H 1.849202 3.571971 1.070000 0.000000 10 H 3.571971 5.044449 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 0.624290 2 1 0 0.000000 1.303164 1.551995 3 6 0 0.000000 -0.770000 0.624290 4 1 0 0.000000 -1.303164 1.551995 5 6 0 0.000000 1.452243 -0.546654 6 1 0 0.000000 0.924601 -1.477511 7 1 0 0.000000 2.522225 -0.540297 8 6 0 0.000000 -1.452243 -0.546654 9 1 0 0.000000 -0.924601 -1.477511 10 1 0 0.000000 -2.522225 -0.540297 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1768673 6.1025162 4.6293512 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 70.0703222755 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.77D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.631462444707E-01 A.U. after 11 cycles Convg = 0.2956D-08 -V/T = 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.31304 -1.12310 -0.87847 -0.71367 -0.62547 Alpha occ. eigenvalues -- -0.54516 -0.51611 -0.45736 -0.44313 -0.42839 Alpha occ. eigenvalues -- -0.34553 Alpha virt. eigenvalues -- 0.01872 0.07543 0.13918 0.15435 0.16395 Alpha virt. eigenvalues -- 0.17277 0.18743 0.19446 0.20398 0.20893 Alpha virt. eigenvalues -- 0.21766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138683 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872843 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138683 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.217724 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884952 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 0.885798 0.000000 0.000000 0.000000 8 C 0.000000 4.217724 0.000000 0.000000 9 H 0.000000 0.000000 0.884952 0.000000 10 H 0.000000 0.000000 0.000000 0.885798 Mulliken atomic charges: 1 1 C -0.138683 2 H 0.127157 3 C -0.138683 4 H 0.127157 5 C -0.217724 6 H 0.115048 7 H 0.114202 8 C -0.217724 9 H 0.115048 10 H 0.114202 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011526 3 C -0.011526 5 C 0.011526 8 C 0.011526 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0041 Tot= 0.0041 N-N= 7.007032227555D+01 E-N=-1.118432581049D+02 KE=-1.339220395205D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047965834 -0.011242282 -0.049287769 2 1 -0.000040682 0.013425897 0.014814239 3 6 -0.053277118 -0.044251725 -0.007728384 4 1 0.002696045 0.014318184 0.013690835 5 6 0.024456856 0.038352949 0.023410245 6 1 -0.000794836 -0.014101128 -0.014914799 7 1 -0.017362257 -0.008755842 0.003719210 8 6 -0.018454455 0.024362064 0.041024979 9 1 -0.001940117 -0.014474538 -0.014444670 10 1 0.016750731 0.002366421 -0.010283886 ------------------------------------------------------------------- Cartesian Forces: Max 0.053277118 RMS 0.024065340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061223908 RMS 0.016169745 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.75805965D-02 EMin= 2.36824072D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.11576540 RMS(Int)= 0.00541361 Iteration 2 RMS(Cart)= 0.00735810 RMS(Int)= 0.00002133 Iteration 3 RMS(Cart)= 0.00003310 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.86D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01805 0.00000 0.04398 0.04398 2.06598 R2 2.91018 -0.06122 0.00000 -0.19068 -0.19068 2.71949 R3 2.56096 -0.02005 0.00000 -0.03446 -0.03446 2.52650 R4 2.02201 0.01805 0.00000 0.04398 0.04398 2.06598 R5 2.56096 -0.02005 0.00000 -0.03446 -0.03446 2.52650 R6 2.02201 0.01818 0.00000 0.04429 0.04429 2.06629 R7 2.02201 0.01923 0.00000 0.04685 0.04685 2.06885 R8 2.02201 0.01818 0.00000 0.04429 0.04429 2.06629 R9 2.02201 0.01923 0.00000 0.04685 0.04685 2.06885 A1 2.09241 -0.01928 0.00000 -0.08681 -0.08681 2.00560 A2 2.09241 -0.00191 0.00000 0.00342 0.00342 2.09583 A3 2.09836 0.02119 0.00000 0.08339 0.08339 2.18175 A4 2.09241 -0.01928 0.00000 -0.08681 -0.08681 2.00560 A5 2.09836 0.02119 0.00000 0.08339 0.08339 2.18175 A6 2.09241 -0.00191 0.00000 0.00342 0.00342 2.09583 A7 2.09836 0.00972 0.00000 0.05047 0.05047 2.14882 A8 2.09241 -0.00010 0.00000 -0.00053 -0.00053 2.09188 A9 2.09241 -0.00962 0.00000 -0.04994 -0.04994 2.04248 A10 2.09836 0.00972 0.00000 0.05047 0.05047 2.14882 A11 2.09241 -0.00010 0.00000 -0.00053 -0.00053 2.09188 A12 2.09241 -0.00962 0.00000 -0.04994 -0.04994 2.04248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.061224 0.000450 NO RMS Force 0.016170 0.000300 NO Maximum Displacement 0.267072 0.001800 NO RMS Displacement 0.119344 0.001200 NO Predicted change in Energy=-1.502220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553508 1.685771 -0.061156 2 1 0 -1.895344 2.242827 0.815245 3 6 0 -0.278929 2.101337 -0.584360 4 1 0 0.194994 2.924365 -0.042822 5 6 0 -2.305718 0.702181 -0.565346 6 1 0 -2.012455 0.113678 -1.438995 7 1 0 -3.264898 0.455689 -0.098675 8 6 0 0.327398 1.560687 -1.646218 9 1 0 -0.101036 0.736881 -2.223616 10 1 0 1.299665 1.943927 -1.972390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093271 0.000000 3 C 1.439094 2.142828 0.000000 4 H 2.142828 2.360145 1.093271 0.000000 5 C 1.336965 2.109035 2.462900 3.385956 0.000000 6 H 2.140221 3.102996 2.772418 3.836938 1.093436 7 H 2.107929 2.429978 3.443844 4.250687 1.094790 8 C 2.462900 3.385956 1.336965 2.109035 2.972982 9 H 2.772418 3.836938 2.140221 3.102996 2.758929 10 H 3.443844 4.250687 2.107929 2.429978 4.064542 6 7 8 9 10 6 H 0.000000 7 H 1.866023 0.000000 8 C 2.758929 4.064542 0.000000 9 H 2.158132 3.821579 1.093436 0.000000 10 H 3.821579 5.153727 1.094790 1.866023 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.719547 0.579054 2 1 0 0.000000 1.180073 1.570597 3 6 0 0.000000 -0.719547 0.579054 4 1 0 0.000000 -1.180073 1.570597 5 6 0 0.000000 1.486491 -0.516059 6 1 0 0.000000 1.079066 -1.530754 7 1 0 0.000000 2.576864 -0.417811 8 6 0 0.000000 -1.486491 -0.516059 9 1 0 0.000000 -1.079066 -1.530754 10 1 0 0.000000 -2.576864 -0.417811 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6482831 6.0167060 4.6590924 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 70.2121371782 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=1.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.494571671285E-01 A.U. after 10 cycles Convg = 0.8619D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004951329 -0.006766485 -0.003640424 2 1 -0.002923318 0.003952585 0.006601557 3 6 0.003933348 -0.003869708 -0.007287509 4 1 0.003892608 0.006174862 0.003803676 5 6 -0.000009456 0.004181100 0.004610985 6 1 -0.001000802 -0.001928913 -0.001353775 7 1 -0.002703341 -0.003216540 -0.001461465 8 6 0.000836183 0.004456814 0.004263857 9 1 0.000684152 -0.001379548 -0.002045434 10 1 0.002241956 -0.001604166 -0.003491468 ------------------------------------------------------------------- Cartesian Forces: Max 0.007287509 RMS 0.003798165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013083980 RMS 0.003587953 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= -1.37D-02 DEPred=-1.50D-02 R= 9.11D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.11D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15314 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16457 0.21131 0.22000 Eigenvalues --- 0.34373 0.35197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38997 0.53930 0.55072 RFO step: Lambda=-1.48362130D-03 EMin= 2.36824072D-03 Quartic linear search produced a step of -0.01448. Iteration 1 RMS(Cart)= 0.03323210 RMS(Int)= 0.00017016 Iteration 2 RMS(Cart)= 0.00018538 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 0.00822 -0.00064 0.02479 0.02415 2.09013 R2 2.71949 0.01308 0.00276 0.03131 0.03408 2.75357 R3 2.52650 0.00212 0.00050 0.00144 0.00194 2.52844 R4 2.06598 0.00822 -0.00064 0.02479 0.02415 2.09013 R5 2.52650 0.00212 0.00050 0.00144 0.00194 2.52844 R6 2.06629 0.00185 -0.00064 0.00802 0.00738 2.07367 R7 2.06885 0.00247 -0.00068 0.00983 0.00915 2.07801 R8 2.06629 0.00185 -0.00064 0.00802 0.00738 2.07367 R9 2.06885 0.00247 -0.00068 0.00983 0.00915 2.07801 A1 2.00560 -0.00117 0.00126 -0.01082 -0.00956 1.99604 A2 2.09583 -0.00205 -0.00005 -0.00952 -0.00957 2.08626 A3 2.18175 0.00322 -0.00121 0.02034 0.01913 2.20088 A4 2.00560 -0.00117 0.00126 -0.01082 -0.00956 1.99604 A5 2.18175 0.00322 -0.00121 0.02034 0.01913 2.20088 A6 2.09583 -0.00205 -0.00005 -0.00952 -0.00957 2.08626 A7 2.14882 -0.00012 -0.00073 0.00301 0.00228 2.15111 A8 2.09188 0.00389 0.00001 0.02366 0.02367 2.11556 A9 2.04248 -0.00377 0.00072 -0.02668 -0.02595 2.01652 A10 2.14882 -0.00012 -0.00073 0.00301 0.00228 2.15111 A11 2.09188 0.00389 0.00001 0.02366 0.02367 2.11556 A12 2.04248 -0.00377 0.00072 -0.02668 -0.02595 2.01652 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013084 0.000450 NO RMS Force 0.003588 0.000300 NO Maximum Displacement 0.085960 0.001800 NO RMS Displacement 0.033213 0.001200 NO Predicted change in Energy=-7.472748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562046 1.677398 -0.063805 2 1 0 -1.899071 2.246810 0.822498 3 6 0 -0.271495 2.098172 -0.593565 4 1 0 0.199748 2.931113 -0.039050 5 6 0 -2.332290 0.697398 -0.550166 6 1 0 -2.057943 0.094538 -1.425068 7 1 0 -3.296431 0.446228 -0.084827 8 6 0 0.354736 1.573480 -1.653168 9 1 0 -0.056400 0.747125 -2.246684 10 1 0 1.331361 1.955083 -1.984497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106050 0.000000 3 C 1.457126 2.162483 0.000000 4 H 2.162483 2.369721 1.106050 0.000000 5 C 1.337992 2.114843 2.492173 3.414958 0.000000 6 H 2.145786 3.115937 2.810221 3.881285 1.097341 7 H 2.127043 2.453150 3.483959 4.289524 1.099635 8 C 2.492173 3.414958 1.337992 2.114843 3.033848 9 H 2.810221 3.881285 2.145786 3.115937 2.839070 10 H 3.483959 4.289524 2.127043 2.453150 4.130546 6 7 8 9 10 6 H 0.000000 7 H 1.858436 0.000000 8 C 2.839070 4.130546 0.000000 9 H 2.259889 3.906657 1.097341 0.000000 10 H 3.906657 5.225117 1.099635 1.858436 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.728563 0.571609 2 1 0 0.000000 1.184861 1.579151 3 6 0 0.000000 -0.728563 0.571609 4 1 0 0.000000 -1.184861 1.579151 5 6 0 0.000000 1.516924 -0.509460 6 1 0 0.000000 1.129945 -1.536302 7 1 0 0.000000 2.612559 -0.415748 8 6 0 0.000000 -1.516924 -0.509460 9 1 0 0.000000 -1.129945 -1.536302 10 1 0 0.000000 -2.612559 -0.415748 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8894783 5.8005692 4.5399269 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 69.8687468492 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.83D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489538648101E-01 A.U. after 10 cycles Convg = 0.1573D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003981388 -0.000862316 -0.004013108 2 1 0.000558979 -0.000156973 -0.000602967 3 6 -0.004408251 -0.003597690 -0.000569231 4 1 -0.000626004 -0.000543327 -0.000116542 5 6 0.002836573 0.003966455 0.002184659 6 1 -0.000172997 0.000123870 0.000269509 7 1 0.001002457 -0.000395406 -0.001206751 8 6 -0.002235599 0.002312715 0.004266743 9 1 0.000208616 0.000248292 0.000112860 10 1 -0.001145161 -0.001095619 -0.000325171 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408251 RMS 0.002076661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009265627 RMS 0.002270277 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.03D-04 DEPred=-7.47D-04 R= 6.74D-01 SS= 1.41D+00 RLast= 7.87D-02 DXNew= 8.4853D-01 2.3600D-01 Trust test= 6.74D-01 RLast= 7.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11871 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16486 0.22000 0.24071 Eigenvalues --- 0.31995 0.37143 0.37230 0.37230 0.37230 Eigenvalues --- 0.37807 0.43214 0.53930 0.68711 RFO step: Lambda=-2.12764361D-04 EMin= 2.36824072D-03 Quartic linear search produced a step of -0.24060. Iteration 1 RMS(Cart)= 0.01652917 RMS(Int)= 0.00007836 Iteration 2 RMS(Cart)= 0.00007934 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.56D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09013 -0.00073 -0.00581 0.00846 0.00265 2.09278 R2 2.75357 -0.00927 -0.00820 -0.00902 -0.01722 2.73635 R3 2.52844 -0.00527 -0.00047 -0.00661 -0.00707 2.52137 R4 2.09013 -0.00073 -0.00581 0.00846 0.00265 2.09278 R5 2.52844 -0.00527 -0.00047 -0.00661 -0.00707 2.52137 R6 2.07367 -0.00033 -0.00178 0.00207 0.00029 2.07396 R7 2.07801 -0.00130 -0.00220 0.00074 -0.00147 2.07654 R8 2.07367 -0.00033 -0.00178 0.00207 0.00029 2.07396 R9 2.07801 -0.00130 -0.00220 0.00074 -0.00147 2.07654 A1 1.99604 0.00082 0.00230 -0.00055 0.00175 1.99780 A2 2.08626 0.00166 0.00230 0.00232 0.00462 2.09089 A3 2.20088 -0.00248 -0.00460 -0.00177 -0.00638 2.19450 A4 1.99604 0.00082 0.00230 -0.00055 0.00175 1.99780 A5 2.20088 -0.00248 -0.00460 -0.00177 -0.00638 2.19450 A6 2.08626 0.00166 0.00230 0.00232 0.00462 2.09089 A7 2.15111 -0.00052 -0.00055 -0.00233 -0.00288 2.14823 A8 2.11556 0.00126 -0.00570 0.01628 0.01059 2.12614 A9 2.01652 -0.00074 0.00624 -0.01395 -0.00771 2.00881 A10 2.15111 -0.00052 -0.00055 -0.00233 -0.00288 2.14823 A11 2.11556 0.00126 -0.00570 0.01628 0.01059 2.12614 A12 2.01652 -0.00074 0.00624 -0.01395 -0.00771 2.00881 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009266 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.039523 0.001800 NO RMS Displacement 0.016548 0.001200 NO Predicted change in Energy=-1.625450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557737 1.681580 -0.062516 2 1 0 -1.896808 2.250645 0.824979 3 6 0 -0.275256 2.099722 -0.588964 4 1 0 0.198097 2.933672 -0.034962 5 6 0 -2.320056 0.702837 -0.553591 6 1 0 -2.037029 0.105155 -1.429471 7 1 0 -3.286022 0.438499 -0.101347 8 6 0 0.342789 1.571036 -1.646666 9 1 0 -0.076564 0.744348 -2.234225 10 1 0 1.318754 1.939849 -1.991570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107454 0.000000 3 C 1.448015 2.156721 0.000000 4 H 2.156721 2.365301 1.107454 0.000000 5 C 1.334249 2.115491 2.476640 3.403923 0.000000 6 H 2.140888 3.115339 2.790805 3.865352 1.097495 7 H 2.129255 2.464117 3.473060 4.285952 1.098858 8 C 2.476640 3.403923 1.334249 2.115491 3.006547 9 H 2.790805 3.865352 2.140888 3.115339 2.803482 10 H 3.473060 4.285952 2.129255 2.464117 4.103525 6 7 8 9 10 6 H 0.000000 7 H 1.853379 0.000000 8 C 2.803482 4.103525 0.000000 9 H 2.213508 3.865661 1.097495 0.000000 10 H 3.865661 5.199130 1.098858 1.853379 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724008 0.573638 2 1 0 0.000000 1.182651 1.581656 3 6 0 0.000000 -0.724008 0.573638 4 1 0 0.000000 -1.182651 1.581656 5 6 0 0.000000 1.503273 -0.509398 6 1 0 0.000000 1.106754 -1.532758 7 1 0 0.000000 2.599565 -0.434337 8 6 0 0.000000 -1.503273 -0.509398 9 1 0 0.000000 -1.106754 -1.532758 10 1 0 0.000000 -2.599565 -0.434337 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8211206 5.8952920 4.5944262 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 70.0123626832 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.66D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488094099149E-01 A.U. after 9 cycles Convg = 0.5217D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000802656 0.001256301 0.002000918 2 1 0.000350652 -0.000704721 -0.001045774 3 6 0.001102588 0.001877491 0.001218831 4 1 -0.000512483 -0.000986139 -0.000691464 5 6 -0.001204261 -0.000801893 0.000043719 6 1 -0.000178626 -0.000158524 -0.000037097 7 1 0.000632268 0.000016732 -0.000468100 8 6 0.001123399 -0.000042979 -0.000911765 9 1 0.000158811 -0.000048506 -0.000175612 10 1 -0.000669693 -0.000407762 0.000066344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000918 RMS 0.000845073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001357848 RMS 0.000552127 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= -1.44D-04 DEPred=-1.63D-04 R= 8.89D-01 SS= 1.41D+00 RLast= 3.01D-02 DXNew= 8.4853D-01 9.0242D-02 Trust test= 8.89D-01 RLast= 3.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11501 0.16000 0.16000 Eigenvalues --- 0.16000 0.16100 0.16484 0.22000 0.22913 Eigenvalues --- 0.35930 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.38482 0.42602 0.53930 0.76435 RFO step: Lambda=-1.66361248D-05 EMin= 2.36824072D-03 Quartic linear search produced a step of -0.10511. Iteration 1 RMS(Cart)= 0.00112303 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.40D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09278 -0.00131 -0.00028 -0.00318 -0.00346 2.08932 R2 2.73635 0.00136 0.00181 0.00028 0.00209 2.73844 R3 2.52137 0.00129 0.00074 0.00089 0.00163 2.52300 R4 2.09278 -0.00131 -0.00028 -0.00318 -0.00346 2.08932 R5 2.52137 0.00129 0.00074 0.00089 0.00163 2.52300 R6 2.07396 0.00007 -0.00003 0.00004 0.00001 2.07398 R7 2.07654 -0.00075 0.00015 -0.00215 -0.00200 2.07454 R8 2.07396 0.00007 -0.00003 0.00004 0.00001 2.07398 R9 2.07654 -0.00075 0.00015 -0.00215 -0.00200 2.07454 A1 1.99780 0.00007 -0.00018 0.00070 0.00051 1.99831 A2 2.09089 -0.00006 -0.00049 0.00069 0.00021 2.09109 A3 2.19450 -0.00001 0.00067 -0.00139 -0.00072 2.19378 A4 1.99780 0.00007 -0.00018 0.00070 0.00051 1.99831 A5 2.19450 -0.00001 0.00067 -0.00139 -0.00072 2.19378 A6 2.09089 -0.00006 -0.00049 0.00069 0.00021 2.09109 A7 2.14823 0.00016 0.00030 0.00046 0.00076 2.14899 A8 2.12614 0.00016 -0.00111 0.00193 0.00081 2.12696 A9 2.00881 -0.00032 0.00081 -0.00239 -0.00158 2.00724 A10 2.14823 0.00016 0.00030 0.00046 0.00076 2.14899 A11 2.12614 0.00016 -0.00111 0.00193 0.00081 2.12696 A12 2.00881 -0.00032 0.00081 -0.00239 -0.00158 2.00724 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.002511 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-1.035067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558128 1.682458 -0.061249 2 1 0 -1.897109 2.250270 0.824798 3 6 0 -0.274666 2.100920 -0.588099 4 1 0 0.198343 2.933475 -0.035368 5 6 0 -2.320287 0.702918 -0.553324 6 1 0 -2.037297 0.105208 -1.429206 7 1 0 -3.285535 0.437632 -0.102676 8 6 0 0.343050 1.571277 -1.646602 9 1 0 -0.076268 0.744586 -2.234192 10 1 0 1.318065 1.938599 -1.992415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105621 0.000000 3 C 1.449122 2.156595 0.000000 4 H 2.156595 2.365919 1.105621 0.000000 5 C 1.335112 2.114852 2.477939 3.403992 0.000000 6 H 2.142108 3.114719 2.792345 3.865225 1.097501 7 H 2.129611 2.464466 3.473830 4.286160 1.097800 8 C 2.477939 3.403992 1.335112 2.114852 3.007103 9 H 2.792345 3.865225 2.142108 3.114719 2.804046 10 H 3.473830 4.286160 2.129611 2.464466 4.103107 6 7 8 9 10 6 H 0.000000 7 H 1.851563 0.000000 8 C 2.804046 4.103107 0.000000 9 H 2.214146 3.864838 1.097501 0.000000 10 H 3.864838 5.197802 1.097800 1.851563 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724561 0.574555 2 1 0 0.000000 1.182960 1.580671 3 6 0 0.000000 -0.724561 0.574555 4 1 0 0.000000 -1.182960 1.580671 5 6 0 0.000000 1.503551 -0.509741 6 1 0 0.000000 1.107073 -1.533124 7 1 0 0.000000 2.598901 -0.436432 8 6 0 0.000000 -1.503551 -0.509741 9 1 0 0.000000 -1.107073 -1.533124 10 1 0 0.000000 -2.598901 -0.436432 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7927425 5.8928694 4.5915723 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 70.0061003358 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=3.09D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487976912291E-01 A.U. after 8 cycles Convg = 0.2718D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303121 0.000028532 0.000264664 2 1 0.000039287 -0.000120885 -0.000163334 3 6 0.000328286 0.000234397 0.000005477 4 1 -0.000065702 -0.000155116 -0.000120237 5 6 0.000023990 0.000126903 0.000121270 6 1 -0.000025794 -0.000064575 -0.000051254 7 1 0.000035823 -0.000044904 -0.000077009 8 6 -0.000000462 0.000118931 0.000131307 9 1 0.000014696 -0.000051374 -0.000067875 10 1 -0.000047004 -0.000071909 -0.000043009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328286 RMS 0.000130040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000259477 RMS 0.000083825 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= -1.17D-05 DEPred=-1.04D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 7.12D-03 DXNew= 8.4853D-01 2.1374D-02 Trust test= 1.13D+00 RLast= 7.12D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10733 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16659 0.21710 0.22000 Eigenvalues --- 0.34152 0.36657 0.37230 0.37230 0.37230 Eigenvalues --- 0.37980 0.45157 0.53930 0.77395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.72056582D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15340 -0.15340 Iteration 1 RMS(Cart)= 0.00090398 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.24D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08932 -0.00021 -0.00053 -0.00019 -0.00072 2.08860 R2 2.73844 0.00026 0.00032 0.00040 0.00072 2.73916 R3 2.52300 -0.00003 0.00025 -0.00038 -0.00013 2.52287 R4 2.08932 -0.00021 -0.00053 -0.00019 -0.00072 2.08860 R5 2.52300 -0.00003 0.00025 -0.00038 -0.00013 2.52287 R6 2.07398 0.00007 0.00000 0.00025 0.00025 2.07423 R7 2.07454 -0.00005 -0.00031 0.00008 -0.00022 2.07432 R8 2.07398 0.00007 0.00000 0.00025 0.00025 2.07423 R9 2.07454 -0.00005 -0.00031 0.00008 -0.00022 2.07432 A1 1.99831 0.00008 0.00008 0.00037 0.00045 1.99876 A2 2.09109 0.00002 0.00003 0.00011 0.00015 2.09124 A3 2.19378 -0.00010 -0.00011 -0.00049 -0.00060 2.19319 A4 1.99831 0.00008 0.00008 0.00037 0.00045 1.99876 A5 2.19378 -0.00010 -0.00011 -0.00049 -0.00060 2.19319 A6 2.09109 0.00002 0.00003 0.00011 0.00015 2.09124 A7 2.14899 0.00002 0.00012 0.00004 0.00015 2.14914 A8 2.12696 0.00008 0.00012 0.00058 0.00070 2.12766 A9 2.00724 -0.00009 -0.00024 -0.00062 -0.00086 2.00638 A10 2.14899 0.00002 0.00012 0.00004 0.00015 2.14914 A11 2.12696 0.00008 0.00012 0.00058 0.00070 2.12766 A12 2.00724 -0.00009 -0.00024 -0.00062 -0.00086 2.00638 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001992 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-5.079687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558254 1.682843 -0.060728 2 1 0 -1.897534 2.250186 0.825032 3 6 0 -0.274455 2.101415 -0.587716 4 1 0 0.198779 2.933672 -0.035487 5 6 0 -2.319833 0.703216 -0.553345 6 1 0 -2.036396 0.105687 -1.429371 7 1 0 -3.285157 0.436940 -0.103730 8 6 0 0.342626 1.571289 -1.646263 9 1 0 -0.077132 0.744489 -2.233633 10 1 0 1.317525 1.937607 -1.993092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105242 0.000000 3 C 1.449504 2.156937 0.000000 4 H 2.156937 2.366891 1.105242 0.000000 5 C 1.335044 2.114563 2.477844 3.403897 0.000000 6 H 2.142248 3.114562 2.792087 3.864766 1.097633 7 H 2.129862 2.464946 3.474053 4.286739 1.097682 8 C 2.477844 3.403897 1.335044 2.114563 3.006112 9 H 2.792087 3.864766 2.142248 3.114562 2.802638 10 H 3.474053 4.286739 2.129862 2.464946 4.102068 6 7 8 9 10 6 H 0.000000 7 H 1.851069 0.000000 8 C 2.802638 4.102068 0.000000 9 H 2.212152 3.862964 1.097633 0.000000 10 H 3.862964 5.196765 1.097682 1.851069 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724752 0.574902 2 1 0 0.000000 1.183446 1.580466 3 6 0 0.000000 -0.724752 0.574902 4 1 0 0.000000 -1.183446 1.580466 5 6 0 0.000000 1.503056 -0.509803 6 1 0 0.000000 1.106076 -1.533134 7 1 0 0.000000 2.598382 -0.437927 8 6 0 0.000000 -1.503056 -0.509803 9 1 0 0.000000 -1.106076 -1.533134 10 1 0 0.000000 -2.598382 -0.437927 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7821354 5.8953908 4.5925851 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 70.0081089138 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879868. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=1.07D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971852106E-01 A.U. after 8 cycles Convg = 0.1984D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030349 0.000029196 0.000008794 2 1 0.000003600 0.000012654 0.000011164 3 6 -0.000026535 0.000010650 0.000032145 4 1 -0.000001331 0.000011047 0.000013188 5 6 0.000018344 -0.000015386 -0.000031057 6 1 -0.000009592 -0.000007416 -0.000000785 7 1 -0.000025342 -0.000013389 0.000004758 8 6 -0.000022566 -0.000028725 -0.000014263 9 1 0.000008744 -0.000001438 -0.000008312 10 1 0.000024329 0.000002806 -0.000015631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032145 RMS 0.000017660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046013 RMS 0.000015760 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.06D-07 DEPred=-5.08D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.34D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10012 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16620 0.20989 0.22000 Eigenvalues --- 0.35649 0.37230 0.37230 0.37230 0.37257 Eigenvalues --- 0.38996 0.47000 0.53930 0.75808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.33993229D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97838 0.02818 -0.00656 Iteration 1 RMS(Cart)= 0.00011134 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.68D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08860 0.00001 -0.00001 0.00004 0.00003 2.08863 R2 2.73916 -0.00002 0.00000 -0.00004 -0.00004 2.73912 R3 2.52287 0.00005 0.00001 0.00006 0.00008 2.52294 R4 2.08860 0.00001 -0.00001 0.00004 0.00003 2.08863 R5 2.52287 0.00005 0.00001 0.00006 0.00008 2.52294 R6 2.07423 0.00000 -0.00001 0.00002 0.00002 2.07424 R7 2.07432 0.00003 -0.00001 0.00008 0.00007 2.07439 R8 2.07423 0.00000 -0.00001 0.00002 0.00002 2.07424 R9 2.07432 0.00003 -0.00001 0.00008 0.00007 2.07439 A1 1.99876 0.00000 -0.00001 -0.00001 -0.00002 1.99874 A2 2.09124 0.00002 0.00000 0.00010 0.00009 2.09133 A3 2.19319 -0.00001 0.00001 -0.00008 -0.00007 2.19311 A4 1.99876 0.00000 -0.00001 -0.00001 -0.00002 1.99874 A5 2.19319 -0.00001 0.00001 -0.00008 -0.00007 2.19311 A6 2.09124 0.00002 0.00000 0.00010 0.00009 2.09133 A7 2.14914 0.00001 0.00000 0.00006 0.00006 2.14921 A8 2.12766 0.00000 -0.00001 0.00008 0.00007 2.12773 A9 2.00638 -0.00001 0.00001 -0.00014 -0.00013 2.00625 A10 2.14914 0.00001 0.00000 0.00006 0.00006 2.14921 A11 2.12766 0.00000 -0.00001 0.00008 0.00007 2.12773 A12 2.00638 -0.00001 0.00001 -0.00014 -0.00013 2.00625 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.212207D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1052 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,5) 1.335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1052 -DE/DX = 0.0 ! ! R5 R(3,8) 1.335 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0977 -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) 114.5204 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8192 -DE/DX = 0.0 ! ! A3 A(3,1,5) 125.6604 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5204 -DE/DX = 0.0 ! ! A5 A(1,3,8) 125.6604 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.8192 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.1369 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.906 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.9571 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.1369 -DE/DX = 0.0 ! ! A11 A(3,8,10) 121.906 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9571 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558254 1.682843 -0.060728 2 1 0 -1.897534 2.250186 0.825032 3 6 0 -0.274455 2.101415 -0.587716 4 1 0 0.198779 2.933672 -0.035487 5 6 0 -2.319833 0.703216 -0.553345 6 1 0 -2.036396 0.105687 -1.429371 7 1 0 -3.285157 0.436940 -0.103730 8 6 0 0.342626 1.571289 -1.646263 9 1 0 -0.077132 0.744489 -2.233633 10 1 0 1.317525 1.937607 -1.993092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105242 0.000000 3 C 1.449504 2.156937 0.000000 4 H 2.156937 2.366891 1.105242 0.000000 5 C 1.335044 2.114563 2.477844 3.403897 0.000000 6 H 2.142248 3.114562 2.792087 3.864766 1.097633 7 H 2.129862 2.464946 3.474053 4.286739 1.097682 8 C 2.477844 3.403897 1.335044 2.114563 3.006112 9 H 2.792087 3.864766 2.142248 3.114562 2.802638 10 H 3.474053 4.286739 2.129862 2.464946 4.102068 6 7 8 9 10 6 H 0.000000 7 H 1.851069 0.000000 8 C 2.802638 4.102068 0.000000 9 H 2.212152 3.862964 1.097633 0.000000 10 H 3.862964 5.196765 1.097682 1.851069 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724752 0.574902 2 1 0 0.000000 1.183446 1.580466 3 6 0 0.000000 -0.724752 0.574902 4 1 0 0.000000 -1.183446 1.580466 5 6 0 0.000000 1.503056 -0.509803 6 1 0 0.000000 1.106076 -1.533134 7 1 0 0.000000 2.598382 -0.437927 8 6 0 0.000000 -1.503056 -0.509803 9 1 0 0.000000 -1.106076 -1.533134 10 1 0 0.000000 -2.598382 -0.437927 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7821354 5.8953908 4.5925851 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32735 -1.12533 -0.88833 -0.70105 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15734 Alpha virt. eigenvalues -- 0.16932 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 4.136324 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 4.136324 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 4.207984 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888021 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 0.887326 0.000000 0.000000 0.000000 8 C 0.000000 4.207984 0.000000 0.000000 9 H 0.000000 0.000000 0.888021 0.000000 10 H 0.000000 0.000000 0.000000 0.887326 Mulliken atomic charges: 1 1 C -0.136324 2 H 0.119655 3 C -0.136324 4 H 0.119655 5 C -0.207984 6 H 0.111979 7 H 0.112674 8 C -0.207984 9 H 0.111979 10 H 0.112674 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016670 3 C -0.016670 5 C 0.016670 8 C 0.016670 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000810891378D+01 E-N=-1.117225734482D+02 KE=-1.339911305617D+01 1|1|UNPC-CHWS-LAP77|FOpt|RAM1|ZDO|C4H6|MC1210|07-Feb-2013|0||# opt am1 geom=connectivity||Title Card Required||0,1|C,-1.5582544443,1.6828427 582,-0.0607275401|H,-1.8975340307,2.2501860241,0.8250323431|C,-0.27445 52251,2.1014150667,-0.5877163898|H,0.1987788874,2.933671825,-0.0354865 891|C,-2.3198331512,0.7032158566,-0.5533452171|H,-2.036395868,0.105687 2307,-1.4293714654|H,-3.2851565235,0.43693983,-0.1037300918|C,0.342626 3249,1.5712891446,-1.6462625796|H,-0.07713223,0.7444892269,-2.23363281 35|H,1.3175245791,1.9376066209,-1.9930922159||Version=EM64W-G09RevC.01 |State=1-A1|HF=0.0487972|RMSD=1.984e-009|RMSF=1.766e-005|Dipole=-0.001 0861,-0.0113484,-0.0116596|PG=C02V [SGV(C4H6)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 01:14:47 2013.