Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2015 ****************************************** Default route: MaxDisk=10GB --------- # opt am1 --------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Cis_Butadiene_AM1 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.098 1.72606 0. H -4.36366 2.18832 -0.9277 C -4.43795 2.31757 1.17094 H -4.97111 3.24528 1.17094 H -4.17228 1.85531 2.09865 C -3.33064 0.39086 0. H -3.06497 -0.0714 -0.9277 C -2.99069 -0.20066 1.17094 H -3.2536 0.25682 2.1018 H -2.45753 -1.12835 1.16459 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 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(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 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(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 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 -4.097996 1.726058 0.000000 2 1 0 -4.363662 2.188318 -0.927705 3 6 0 -4.437946 2.317572 1.170944 4 1 0 -4.971110 3.245277 1.170944 5 1 0 -4.172280 1.855312 2.098649 6 6 0 -3.330638 0.390856 0.000000 7 1 0 -3.064971 -0.071404 -0.927705 8 6 0 -2.990687 -0.200658 1.170944 9 1 0 -3.253603 0.256815 2.101801 10 1 0 -2.457533 -1.128347 1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 H 2.103938 3.050630 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.511867 3.494278 2.693941 7 H 2.271265 2.606327 3.463611 4.363264 3.754622 8 C 2.511867 3.463611 2.904487 3.974487 2.546333 9 H 2.699859 3.760431 2.552623 3.570326 1.843683 10 H 3.492135 4.360193 3.974473 5.044472 3.565816 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624397 0.770183 0.000000 2 1 0 -1.552102 1.303347 0.000000 3 6 0 0.546548 1.452427 0.000000 4 1 0 0.546548 2.522427 0.000000 5 1 0 1.474253 0.919263 0.000000 6 6 0 -0.624397 -0.769817 0.000000 7 1 0 -1.552102 -1.302980 0.000000 8 6 0 0.546548 -1.452060 0.000000 9 1 0 1.477404 -0.924418 0.000000 10 1 0 0.540190 -2.522041 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1785420 6.1032653 4.6298798 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0736584148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 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'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 15 Cut=1.00D-07 Err=1.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.632098499592E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.31316 -1.12299 -0.87853 -0.71366 -0.62555 Alpha occ. eigenvalues -- -0.54511 -0.51622 -0.45711 -0.44328 -0.42840 Alpha occ. eigenvalues -- -0.34554 Alpha virt. eigenvalues -- 0.01871 0.07542 0.13909 0.15431 0.16405 Alpha virt. eigenvalues -- 0.17272 0.18747 0.19456 0.20388 0.20884 Alpha virt. eigenvalues -- 0.21771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138712 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872960 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.217828 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885200 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885461 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138566 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.872791 0.000000 0.000000 0.000000 8 C 0.000000 4.217806 0.000000 0.000000 9 H 0.000000 0.000000 0.884905 0.000000 10 H 0.000000 0.000000 0.000000 0.885771 Mulliken charges: 1 1 C -0.138712 2 H 0.127040 3 C -0.217828 4 H 0.114800 5 H 0.114539 6 C -0.138566 7 H 0.127209 8 C -0.217806 9 H 0.115095 10 H 0.114229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011672 3 C 0.011511 6 C -0.011358 8 C 0.011519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= -0.0011 Z= 0.0000 Tot= 0.0038 N-N= 7.007365841477D+01 E-N=-1.118494995648D+02 KE=-1.339228562614D+01 Symmetry A' KE=-1.199893770027D+01 Symmetry A" KE=-1.393347925875D+00 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 0.028203956 -0.049074883 0.039546343 2 1 -0.000763340 0.001328212 -0.019955888 3 6 0.012256653 -0.021326576 -0.044846692 4 1 -0.009470498 0.016478667 0.004323792 5 1 0.000209581 -0.000364671 0.020914136 6 6 -0.028481997 0.049558674 0.039894801 7 1 0.000764740 -0.001330647 -0.019934957 8 6 -0.012040899 0.020951164 -0.045086449 9 1 -0.000273961 0.000476692 0.020554054 10 1 0.009595766 -0.016696632 0.004590860 ------------------------------------------------------------------- Cartesian Forces: Max 0.049558674 RMS 0.024008439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061082351 RMS 0.016210687 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=-2.78036790D-02 EMin= 2.36824156D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.11781132 RMS(Int)= 0.00561319 Iteration 2 RMS(Cart)= 0.00766930 RMS(Int)= 0.00002347 Iteration 3 RMS(Cart)= 0.00003664 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01807 0.00000 0.04373 0.04373 2.06574 R2 2.56096 -0.01997 0.00000 -0.03411 -0.03411 2.52685 R3 2.91018 -0.06108 0.00000 -0.18902 -0.18902 2.72116 R4 2.02201 0.01901 0.00000 0.04601 0.04601 2.06802 R5 2.02201 0.01834 0.00000 0.04440 0.04440 2.06641 R6 2.02201 0.01805 0.00000 0.04369 0.04369 2.06570 R7 2.56096 -0.01998 0.00000 -0.03412 -0.03412 2.52684 R8 2.02201 0.01815 0.00000 0.04394 0.04394 2.06595 R9 2.02201 0.01923 0.00000 0.04655 0.04655 2.06856 A1 2.09241 -0.00205 0.00000 0.00287 0.00287 2.09528 A2 2.09241 -0.01947 0.00000 -0.08698 -0.08698 2.00544 A3 2.09836 0.02152 0.00000 0.08411 0.08411 2.18247 A4 2.09836 -0.00095 0.00000 -0.00490 -0.00490 2.09346 A5 2.09241 0.01064 0.00000 0.05488 0.05488 2.14730 A6 2.09241 -0.00969 0.00000 -0.04999 -0.04999 2.04243 A7 2.09241 -0.01948 0.00000 -0.08700 -0.08700 2.00542 A8 2.09836 0.02156 0.00000 0.08428 0.08428 2.18264 A9 2.09241 -0.00208 0.00000 0.00271 0.00271 2.09513 A10 2.09836 0.00985 0.00000 0.05078 0.05078 2.14914 A11 2.09241 -0.00017 0.00000 -0.00086 -0.00086 2.09156 A12 2.09241 -0.00968 0.00000 -0.04993 -0.04993 2.04249 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.061082 0.000450 NO RMS Force 0.016211 0.000300 NO Maximum Displacement 0.261671 0.001800 NO RMS Displacement 0.121612 0.001200 NO Predicted change in Energy=-1.513927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073046 1.682646 0.060746 2 1 0 -4.302578 2.082031 -0.930601 3 6 0 -4.455463 2.348051 1.155720 4 1 0 -4.998617 3.293139 1.058814 5 1 0 -4.251860 1.993782 2.170006 6 6 0 -3.355531 0.434169 0.060255 7 1 0 -3.126351 0.035396 -0.931395 8 6 0 -2.972650 -0.232044 1.154566 9 1 0 -3.174844 0.119774 2.169723 10 1 0 -2.429489 -1.177144 1.054628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093142 0.000000 3 C 1.337152 2.108761 0.000000 4 H 2.108674 2.430848 1.094348 0.000000 5 H 2.139569 3.102276 1.093497 1.865669 0.000000 6 C 1.439974 2.143394 2.464314 3.445368 2.772517 7 H 2.143364 2.360556 3.386881 4.251964 3.836761 8 C 2.464418 3.386970 2.975841 4.067017 2.760761 9 H 2.774369 3.838521 2.762862 3.824985 2.161451 10 H 3.444921 4.251095 4.067160 5.155954 3.823594 6 7 8 9 10 6 C 0.000000 7 H 1.093121 0.000000 8 C 1.337144 2.108645 0.000000 9 H 2.140409 3.102645 1.093254 0.000000 10 H 2.107762 2.429024 1.094634 1.865741 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902303 0.198525 0.000000 2 1 0 -1.963446 -0.064031 0.000000 3 6 0 -0.530295 1.482886 0.000000 4 1 0 -1.289122 2.271415 0.000000 5 1 0 0.516101 1.800364 0.000000 6 6 0 0.000000 -0.923694 0.000000 7 1 0 -0.484288 -1.903683 0.000000 8 6 0 1.334290 -0.836370 0.000000 9 1 0 1.870843 0.116160 0.000000 10 1 0 1.939761 -1.748307 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6618939 6.0069065 4.6539051 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2009629159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-7412.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.943196 0.000000 0.000000 -0.332236 Ang= -38.81 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.30D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.494300538921E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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 -0.002215977 0.003855801 0.007891815 2 1 -0.001902919 0.003311078 -0.007369066 3 6 0.000144444 -0.000251333 -0.006270070 4 1 -0.001500912 0.002611587 0.003337810 5 1 -0.000491321 0.000854899 0.002417426 6 6 0.002146724 -0.003735300 0.007979996 7 1 0.001901859 -0.003309235 -0.007388949 8 6 0.000034138 -0.000059400 -0.006517722 9 1 0.000433633 -0.000754521 0.002466424 10 1 0.001450331 -0.002523576 0.003452337 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979996 RMS 0.003823160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011974471 RMS 0.003444099 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= -1.38D-02 DEPred=-1.51D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.10D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01516 0.01516 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15350 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16480 0.21282 0.22000 Eigenvalues --- 0.34228 0.35142 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38876 0.53930 0.54920 RFO step: Lambda=-1.38551635D-03 EMin= 2.36824156D-03 Quartic linear search produced a step of -0.00760. Iteration 1 RMS(Cart)= 0.03067809 RMS(Int)= 0.00014614 Iteration 2 RMS(Cart)= 0.00015821 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.03D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06574 0.00829 -0.00033 0.02461 0.02428 2.09002 R2 2.52685 0.00171 0.00026 0.00112 0.00138 2.52823 R3 2.72116 0.01197 0.00144 0.03019 0.03162 2.75278 R4 2.06802 0.00270 -0.00035 0.00991 0.00956 2.07758 R5 2.06641 0.00187 -0.00034 0.00761 0.00727 2.07368 R6 2.06570 0.00831 -0.00033 0.02465 0.02432 2.09002 R7 2.52684 0.00172 0.00026 0.00115 0.00140 2.52824 R8 2.06595 0.00197 -0.00033 0.00783 0.00750 2.07345 R9 2.06856 0.00258 -0.00035 0.00962 0.00927 2.07783 A1 2.09528 -0.00183 -0.00002 -0.00862 -0.00864 2.08664 A2 2.00544 -0.00109 0.00066 -0.00951 -0.00885 1.99658 A3 2.18247 0.00292 -0.00064 0.01813 0.01749 2.19996 A4 2.09346 0.00370 0.00004 0.02244 0.02248 2.11594 A5 2.14730 0.00003 -0.00042 0.00350 0.00309 2.15038 A6 2.04243 -0.00373 0.00038 -0.02595 -0.02557 2.01686 A7 2.00542 -0.00109 0.00066 -0.00952 -0.00886 1.99656 A8 2.18264 0.00291 -0.00064 0.01810 0.01746 2.20010 A9 2.09513 -0.00182 -0.00002 -0.00857 -0.00860 2.08653 A10 2.14914 -0.00018 -0.00039 0.00197 0.00159 2.15073 A11 2.09156 0.00392 0.00001 0.02405 0.02406 2.11561 A12 2.04249 -0.00374 0.00038 -0.02602 -0.02564 2.01685 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.011974 0.000450 NO RMS Force 0.003444 0.000300 NO Maximum Displacement 0.076962 0.001800 NO RMS Displacement 0.030654 0.001200 NO Predicted change in Energy=-6.965851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077189 1.689855 0.068345 2 1 0 -4.305078 2.086382 -0.938653 3 6 0 -4.469203 2.371959 1.150465 4 1 0 -5.015112 3.321840 1.058783 5 1 0 -4.275266 2.034509 2.176469 6 6 0 -3.351335 0.426869 0.067574 7 1 0 -3.123990 0.031289 -0.939920 8 6 0 -2.958676 -0.256358 1.148760 9 1 0 -3.151805 0.079686 2.175243 10 1 0 -2.412772 -1.206230 1.055398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105989 0.000000 3 C 1.337881 2.114925 0.000000 4 H 2.126979 2.453620 1.099407 0.000000 5 H 2.145276 3.115696 1.097345 1.858444 0.000000 6 C 1.456708 2.162430 2.491115 3.483030 2.808129 7 H 2.162413 2.370312 3.414388 4.289392 3.879460 8 C 2.491208 3.414459 3.031460 4.128017 2.835079 9 H 2.808558 3.879848 2.835528 3.902558 2.254662 10 H 3.483083 4.289331 4.128121 5.222605 3.902317 6 7 8 9 10 6 C 0.000000 7 H 1.105990 0.000000 8 C 1.337888 2.114865 0.000000 9 H 2.145371 3.115663 1.097220 0.000000 10 H 2.126902 2.453279 1.099538 1.858441 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899742 0.219575 0.000000 2 1 0 -1.974039 -0.043289 0.000000 3 6 0 -0.535315 1.506866 0.000000 4 1 0 -1.284533 2.311459 0.000000 5 1 0 0.511808 1.835042 0.000000 6 6 0 0.000000 -0.926052 0.000000 7 1 0 -0.510016 -1.907428 0.000000 8 6 0 1.336999 -0.877287 0.000000 9 1 0 1.904384 0.061844 0.000000 10 1 0 1.940743 -1.796242 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8758528 5.8084336 4.5440977 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8793079500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-7412.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005668 Ang= 0.65 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.05D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489372026426E-01 A.U. after 10 cycles NFock= 9 Conv=0.16D-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 0.002232474 -0.003884504 0.003051004 2 1 0.000325092 -0.000565659 0.000473541 3 6 0.001398809 -0.002433928 -0.004362230 4 1 0.000535729 -0.000932169 0.001061700 5 1 -0.000136466 0.000237450 -0.000219543 6 6 -0.002230311 0.003880742 0.003059944 7 1 -0.000325583 0.000566514 0.000469819 8 6 -0.001345658 0.002341444 -0.004457467 9 1 0.000116836 -0.000203294 -0.000160132 10 1 -0.000570922 0.000993404 0.001083366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457467 RMS 0.001992675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008741275 RMS 0.002136280 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= -4.93D-04 DEPred=-6.97D-04 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 8.4853D-01 2.2836D-01 Trust test= 7.08D-01 RLast= 7.61D-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 0.11810 0.16000 0.16000 Eigenvalues --- 0.16000 0.16053 0.16504 0.22000 0.24178 Eigenvalues --- 0.31726 0.37136 0.37230 0.37230 0.37230 Eigenvalues --- 0.37782 0.43165 0.53930 0.67852 RFO step: Lambda=-2.13832358D-04 EMin= 2.36824156D-03 Quartic linear search produced a step of -0.22000. Iteration 1 RMS(Cart)= 0.01558508 RMS(Int)= 0.00007399 Iteration 2 RMS(Cart)= 0.00007393 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.38D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09002 -0.00070 -0.00534 0.00834 0.00300 2.09301 R2 2.52823 -0.00497 -0.00030 -0.00668 -0.00698 2.52125 R3 2.75278 -0.00874 -0.00696 -0.00994 -0.01690 2.73588 R4 2.07758 -0.00116 -0.00210 0.00111 -0.00100 2.07658 R5 2.07368 -0.00030 -0.00160 0.00203 0.00043 2.07412 R6 2.09002 -0.00070 -0.00535 0.00836 0.00301 2.09303 R7 2.52824 -0.00498 -0.00031 -0.00669 -0.00700 2.52124 R8 2.07345 -0.00023 -0.00165 0.00229 0.00064 2.07408 R9 2.07783 -0.00123 -0.00204 0.00082 -0.00122 2.07661 A1 2.08664 0.00154 0.00190 0.00255 0.00445 2.09110 A2 1.99658 0.00071 0.00195 -0.00065 0.00130 1.99789 A3 2.19996 -0.00225 -0.00385 -0.00191 -0.00576 2.19420 A4 2.11594 0.00122 -0.00495 0.01557 0.01062 2.12656 A5 2.15038 -0.00042 -0.00068 -0.00157 -0.00225 2.14813 A6 2.01686 -0.00079 0.00562 -0.01399 -0.00837 2.00849 A7 1.99656 0.00071 0.00195 -0.00063 0.00132 1.99788 A8 2.20010 -0.00227 -0.00384 -0.00200 -0.00584 2.19426 A9 2.08653 0.00155 0.00189 0.00263 0.00452 2.09105 A10 2.15073 -0.00046 -0.00035 -0.00230 -0.00265 2.14808 A11 2.11561 0.00125 -0.00529 0.01632 0.01103 2.12664 A12 2.01685 -0.00079 0.00564 -0.01402 -0.00838 2.00847 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.008741 0.000450 NO RMS Force 0.002136 0.000300 NO Maximum Displacement 0.035359 0.001800 NO RMS Displacement 0.015604 0.001200 NO Predicted change in Energy=-1.501029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.074943 1.685947 0.064583 2 1 0 -4.303851 2.084246 -0.943228 3 6 0 -4.462733 2.360701 1.148271 4 1 0 -5.009057 3.311305 1.074658 5 1 0 -4.264629 2.016001 2.171310 6 6 0 -3.353546 0.430716 0.063709 7 1 0 -3.125247 0.033475 -0.944668 8 6 0 -2.965075 -0.245224 1.146412 9 1 0 -3.162558 0.098397 2.169914 10 1 0 -2.418788 -1.195763 1.071499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107575 0.000000 3 C 1.334187 2.115665 0.000000 4 H 2.129462 2.464722 1.098880 0.000000 5 H 2.140845 3.115533 1.097575 1.853276 0.000000 6 C 1.447764 2.156656 2.476169 3.472827 2.790194 7 H 2.156658 2.365326 3.403710 4.286092 3.864960 8 C 2.476204 3.403726 3.005633 4.102672 2.802213 9 H 2.790193 3.864944 2.802182 3.864184 2.211734 10 H 3.472892 4.286145 4.102686 5.198381 3.864213 6 7 8 9 10 6 C 0.000000 7 H 1.107585 0.000000 8 C 1.334185 2.115643 0.000000 9 H 2.140796 3.115482 1.097557 0.000000 10 H 2.129517 2.464760 1.098892 1.853256 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899311 0.210894 0.000000 2 1 0 -1.974307 -0.055766 0.000000 3 6 0 -0.534254 1.494166 0.000000 4 1 0 -1.273494 2.307223 0.000000 5 1 0 0.514240 1.818716 0.000000 6 6 0 0.000000 -0.923681 0.000000 7 1 0 -0.505042 -1.909419 0.000000 8 6 0 1.332726 -0.861299 0.000000 9 1 0 1.888059 0.085399 0.000000 10 1 0 1.955578 -1.766627 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8153859 5.8984001 4.5960342 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0156652057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-7412.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002265 Ang= -0.26 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488109233857E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 -0.000644262 0.001121015 -0.002393195 2 1 0.000251510 -0.000437627 0.001292359 3 6 -0.000707329 0.001230753 0.000747004 4 1 0.000377560 -0.000656955 0.000248986 5 1 -0.000102389 0.000178156 0.000110403 6 6 0.000650652 -0.001132134 -0.002414151 7 1 -0.000252455 0.000439272 0.001295627 8 6 0.000708197 -0.001232263 0.000743688 9 1 0.000101099 -0.000175911 0.000125291 10 1 -0.000382583 0.000665694 0.000243989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414151 RMS 0.000918972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001655504 RMS 0.000604564 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= -1.26D-04 DEPred=-1.50D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 9.0101D-02 Trust test= 8.41D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01517 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11365 0.16000 0.16000 Eigenvalues --- 0.16000 0.16102 0.16487 0.22000 0.23074 Eigenvalues --- 0.36160 0.37230 0.37230 0.37230 0.37285 Eigenvalues --- 0.38817 0.42634 0.53930 0.76212 RFO step: Lambda=-1.66432927D-05 EMin= 2.36824156D-03 Quartic linear search produced a step of -0.13968. Iteration 1 RMS(Cart)= 0.00109875 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09301 -0.00139 -0.00042 -0.00321 -0.00363 2.08938 R2 2.52125 0.00140 0.00098 0.00074 0.00171 2.52296 R3 2.73588 0.00166 0.00236 0.00026 0.00262 2.73850 R4 2.07658 -0.00077 0.00014 -0.00215 -0.00202 2.07457 R5 2.07412 0.00003 -0.00006 -0.00006 -0.00012 2.07400 R6 2.09303 -0.00139 -0.00042 -0.00322 -0.00364 2.08939 R7 2.52124 0.00140 0.00098 0.00073 0.00171 2.52296 R8 2.07408 0.00004 -0.00009 0.00000 -0.00008 2.07400 R9 2.07661 -0.00078 0.00017 -0.00221 -0.00204 2.07457 A1 2.09110 -0.00013 -0.00062 0.00060 -0.00003 2.09107 A2 1.99789 0.00003 -0.00018 0.00059 0.00041 1.99830 A3 2.19420 0.00009 0.00080 -0.00119 -0.00038 2.19382 A4 2.12656 0.00011 -0.00148 0.00194 0.00045 2.12701 A5 2.14813 0.00018 0.00031 0.00053 0.00084 2.14898 A6 2.00849 -0.00030 0.00117 -0.00247 -0.00130 2.00719 A7 1.99788 0.00004 -0.00018 0.00060 0.00042 1.99829 A8 2.19426 0.00008 0.00082 -0.00124 -0.00042 2.19384 A9 2.09105 -0.00012 -0.00063 0.00064 0.00000 2.09105 A10 2.14808 0.00019 0.00037 0.00053 0.00090 2.14898 A11 2.12664 0.00010 -0.00154 0.00192 0.00038 2.12702 A12 2.00847 -0.00029 0.00117 -0.00245 -0.00128 2.00719 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.001656 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.002350 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-1.179141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.075285 1.686541 0.063347 2 1 0 -4.304003 2.084512 -0.942525 3 6 0 -4.463127 2.361387 1.148076 4 1 0 -5.008952 3.311122 1.075458 5 1 0 -4.265267 2.017110 2.171236 6 6 0 -3.353196 0.430107 0.062466 7 1 0 -3.125087 0.033197 -0.943970 8 6 0 -2.964687 -0.245899 1.146229 9 1 0 -3.161916 0.097279 2.169880 10 1 0 -2.418907 -1.195556 1.072264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105654 0.000000 3 C 1.335094 2.114850 0.000000 4 H 2.129640 2.464504 1.097814 0.000000 5 H 2.142093 3.114731 1.097512 1.851558 0.000000 6 C 1.449151 2.156640 2.477971 3.473893 2.792376 7 H 2.156643 2.365953 3.404038 4.286237 3.865284 8 C 2.477980 3.404038 3.007203 4.103222 2.804168 9 H 2.792396 3.865297 2.804179 3.864983 2.214302 10 H 3.473900 4.286234 4.103221 5.197931 3.864971 6 7 8 9 10 6 C 0.000000 7 H 1.105659 0.000000 8 C 1.335090 2.114841 0.000000 9 H 2.142092 3.114727 1.097512 0.000000 10 H 2.129640 2.464492 1.097813 1.851552 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900370 0.210798 0.000000 2 1 0 -1.973564 -0.055145 0.000000 3 6 0 -0.534793 1.494865 0.000000 4 1 0 -1.272776 2.307625 0.000000 5 1 0 0.513434 1.820059 0.000000 6 6 0 0.000000 -0.924708 0.000000 7 1 0 -0.503582 -1.909029 0.000000 8 6 0 1.333593 -0.861488 0.000000 9 1 0 1.889192 0.085002 0.000000 10 1 0 1.956717 -1.765319 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7937975 5.8925113 4.5914063 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0056648724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-7412.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000090 Ang= -0.01 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 3 Cut=1.00D-07 Err=7.41D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977016708E-01 A.U. after 8 cycles NFock= 7 Conv=0.23D-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 -0.000165102 0.000287278 -0.000224781 2 1 0.000035400 -0.000061596 0.000216554 3 6 0.000001068 -0.000001858 -0.000148887 4 1 0.000028518 -0.000049621 0.000079954 5 1 -0.000011915 0.000020732 0.000078373 6 6 0.000165719 -0.000288350 -0.000233508 7 1 -0.000036214 0.000063012 0.000218471 8 6 -0.000001045 0.000001818 -0.000143630 9 1 0.000011812 -0.000020552 0.000078132 10 1 -0.000028241 0.000049139 0.000079322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288350 RMS 0.000129841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228956 RMS 0.000084606 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-05 DEPred=-1.18D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-03 DXNew= 8.4853D-01 2.1895D-02 Trust test= 1.12D+00 RLast= 7.30D-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 0.10776 0.15998 0.16000 Eigenvalues --- 0.16000 0.16016 0.16665 0.21999 0.22181 Eigenvalues --- 0.34595 0.36739 0.37230 0.37230 0.37230 Eigenvalues --- 0.37853 0.44444 0.53930 0.77254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.78280364D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14156 -0.14156 Iteration 1 RMS(Cart)= 0.00092295 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08938 -0.00023 -0.00051 -0.00025 -0.00076 2.08862 R2 2.52296 -0.00001 0.00024 -0.00033 -0.00008 2.52288 R3 2.73850 0.00022 0.00037 0.00028 0.00065 2.73915 R4 2.07457 -0.00006 -0.00029 0.00004 -0.00024 2.07432 R5 2.07400 0.00006 -0.00002 0.00024 0.00022 2.07422 R6 2.08939 -0.00023 -0.00052 -0.00026 -0.00077 2.08862 R7 2.52296 -0.00001 0.00024 -0.00032 -0.00007 2.52288 R8 2.07400 0.00006 -0.00001 0.00024 0.00023 2.07422 R9 2.07457 -0.00006 -0.00029 0.00004 -0.00025 2.07432 A1 2.09107 0.00003 0.00000 0.00018 0.00017 2.09124 A2 1.99830 0.00008 0.00006 0.00039 0.00045 1.99874 A3 2.19382 -0.00011 -0.00005 -0.00057 -0.00062 2.19320 A4 2.12701 0.00007 0.00006 0.00058 0.00064 2.12766 A5 2.14898 0.00002 0.00012 0.00005 0.00017 2.14915 A6 2.00719 -0.00009 -0.00018 -0.00063 -0.00081 2.00638 A7 1.99829 0.00008 0.00006 0.00039 0.00045 1.99874 A8 2.19384 -0.00011 -0.00006 -0.00058 -0.00064 2.19320 A9 2.09105 0.00003 0.00000 0.00019 0.00019 2.09124 A10 2.14898 0.00002 0.00013 0.00004 0.00016 2.14914 A11 2.12702 0.00007 0.00005 0.00059 0.00064 2.12766 A12 2.00719 -0.00009 -0.00018 -0.00063 -0.00081 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.000229 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.002278 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-5.086690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.075368 1.686687 0.062698 2 1 0 -4.304230 2.084906 -0.942599 3 6 0 -4.462860 2.360923 1.147877 4 1 0 -5.008667 3.310626 1.076656 5 1 0 -4.264746 2.016204 2.170966 6 6 0 -3.353109 0.429956 0.061808 7 1 0 -3.124863 0.032807 -0.944053 8 6 0 -2.964952 -0.245438 1.146030 9 1 0 -3.162441 0.098193 2.169609 10 1 0 -2.419190 -1.195063 1.073470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105250 0.000000 3 C 1.335050 2.114577 0.000000 4 H 2.129867 2.464957 1.097685 0.000000 5 H 2.142252 3.114573 1.097630 1.851070 0.000000 6 C 1.449493 2.156925 2.477847 3.474053 2.792098 7 H 2.156925 2.366859 3.403899 4.286732 3.864782 8 C 2.477850 3.403901 3.006135 4.102093 2.802674 9 H 2.792100 3.864783 2.802672 3.863006 2.212204 10 H 3.474056 4.286736 4.102092 5.196790 3.863006 6 7 8 9 10 6 C 0.000000 7 H 1.105251 0.000000 8 C 1.335051 2.114578 0.000000 9 H 2.142252 3.114575 1.097632 0.000000 10 H 2.129871 2.464962 1.097684 1.851068 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900803 0.210523 0.000000 2 1 0 -1.973672 -0.055051 0.000000 3 6 0 -0.534694 1.494393 0.000000 4 1 0 -1.271721 2.307844 0.000000 5 1 0 0.513730 1.819355 0.000000 6 6 0 0.000000 -0.925075 0.000000 7 1 0 -0.502764 -1.909356 0.000000 8 6 0 1.333500 -0.860750 0.000000 9 1 0 1.888528 0.086214 0.000000 10 1 0 1.957883 -1.763554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7821874 5.8953348 4.5925537 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0080122480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-7412.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000100 Ang= -0.01 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.03D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971835578E-01 A.U. after 8 cycles NFock= 7 Conv=0.21D-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 0.000009612 -0.000016725 -0.000026625 2 1 0.000001604 -0.000002790 -0.000011718 3 6 0.000012380 -0.000021542 0.000023303 4 1 -0.000012921 0.000022482 0.000007677 5 1 -0.000004614 0.000008028 0.000007684 6 6 -0.000008697 0.000015133 -0.000026784 7 1 -0.000001710 0.000002976 -0.000011190 8 6 -0.000013698 0.000023835 0.000024099 9 1 0.000004829 -0.000008402 0.000006513 10 1 0.000013216 -0.000022996 0.000007041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026784 RMS 0.000014889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037453 RMS 0.000013438 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.18D-07 DEPred=-5.09D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.30D-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 0.10119 0.15986 0.16000 Eigenvalues --- 0.16000 0.16018 0.16576 0.21378 0.22001 Eigenvalues --- 0.35774 0.37182 0.37230 0.37230 0.37233 Eigenvalues --- 0.39165 0.45745 0.53931 0.75691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.03275842D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02017 -0.02065 0.00049 Iteration 1 RMS(Cart)= 0.00011676 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08862 0.00001 -0.00001 0.00003 0.00001 2.08863 R2 2.52288 0.00004 0.00000 0.00007 0.00007 2.52295 R3 2.73915 -0.00001 0.00001 -0.00004 -0.00003 2.73912 R4 2.07432 0.00003 0.00000 0.00007 0.00006 2.07439 R5 2.07422 0.00000 0.00000 0.00001 0.00002 2.07424 R6 2.08862 0.00001 -0.00001 0.00003 0.00001 2.08863 R7 2.52288 0.00004 0.00000 0.00007 0.00006 2.52294 R8 2.07422 0.00000 0.00000 0.00001 0.00002 2.07424 R9 2.07432 0.00003 0.00000 0.00007 0.00006 2.07439 A1 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A2 1.99874 0.00000 0.00001 -0.00002 -0.00001 1.99873 A3 2.19320 -0.00002 -0.00001 -0.00007 -0.00008 2.19312 A4 2.12766 0.00001 0.00001 0.00005 0.00007 2.12772 A5 2.14915 0.00001 0.00000 0.00006 0.00007 2.14921 A6 2.00638 -0.00001 -0.00002 -0.00012 -0.00013 2.00625 A7 1.99874 0.00000 0.00001 -0.00002 -0.00001 1.99873 A8 2.19320 -0.00002 -0.00001 -0.00007 -0.00009 2.19312 A9 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A10 2.14914 0.00001 0.00000 0.00006 0.00007 2.14921 A11 2.12766 0.00000 0.00001 0.00005 0.00006 2.12773 A12 2.00638 -0.00001 -0.00002 -0.00011 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-9.944707D-09 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) 1.335 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -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) 119.8194 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.5196 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.661 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9058 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.137 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9572 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.5195 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.6612 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1368 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9062 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.957 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.075368 1.686687 0.062698 2 1 0 -4.304230 2.084906 -0.942599 3 6 0 -4.462860 2.360923 1.147877 4 1 0 -5.008667 3.310626 1.076656 5 1 0 -4.264746 2.016204 2.170966 6 6 0 -3.353109 0.429956 0.061808 7 1 0 -3.124863 0.032807 -0.944053 8 6 0 -2.964952 -0.245438 1.146030 9 1 0 -3.162441 0.098193 2.169609 10 1 0 -2.419190 -1.195063 1.073470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105250 0.000000 3 C 1.335050 2.114577 0.000000 4 H 2.129867 2.464957 1.097685 0.000000 5 H 2.142252 3.114573 1.097630 1.851070 0.000000 6 C 1.449493 2.156925 2.477847 3.474053 2.792098 7 H 2.156925 2.366859 3.403899 4.286732 3.864782 8 C 2.477850 3.403901 3.006135 4.102093 2.802674 9 H 2.792100 3.864783 2.802672 3.863006 2.212204 10 H 3.474056 4.286736 4.102092 5.196790 3.863006 6 7 8 9 10 6 C 0.000000 7 H 1.105251 0.000000 8 C 1.335051 2.114578 0.000000 9 H 2.142252 3.114575 1.097632 0.000000 10 H 2.129871 2.464962 1.097684 1.851068 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900803 0.210523 0.000000 2 1 0 -1.973672 -0.055051 0.000000 3 6 0 -0.534694 1.494393 0.000000 4 1 0 -1.271721 2.307844 0.000000 5 1 0 0.513730 1.819355 0.000000 6 6 0 0.000000 -0.925075 0.000000 7 1 0 -0.502764 -1.909356 0.000000 8 6 0 1.333500 -0.860750 0.000000 9 1 0 1.888528 0.086214 0.000000 10 1 0 1.957883 -1.763554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7821874 5.8953348 4.5925537 ********************************************************************** 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 -- -1.32735 -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 4.136325 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880346 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207983 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887326 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888020 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880346 0.000000 0.000000 0.000000 8 C 0.000000 4.207983 0.000000 0.000000 9 H 0.000000 0.000000 0.888021 0.000000 10 H 0.000000 0.000000 0.000000 0.887325 Mulliken charges: 1 1 C -0.136325 2 H 0.119654 3 C -0.207983 4 H 0.112674 5 H 0.111980 6 C -0.136325 7 H 0.119654 8 C -0.207983 9 H 0.111979 10 H 0.112675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016671 3 C 0.016671 6 C -0.016672 8 C 0.016671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= 0.0258 Z= 0.0000 Tot= 0.0414 N-N= 7.000801224803D+01 E-N=-1.117224128333D+02 KE=-1.339910181448D+01 Symmetry A' KE=-1.198990173564D+01 Symmetry A" KE=-1.409200078845D+00 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RAM1|ZDO|C4H6|AM2912|22-Jan-2015|0 ||# opt am1||Cis_Butadiene_AM1||0,1|C,-4.075368429,1.6866867216,0.0626 97563|H,-4.3042302748,2.0849063348,-0.9425989943|C,-4.4628603465,2.360 9226541,1.1478767159|H,-5.0086666105,3.3106255517,1.0766564773|H,-4.26 47462281,2.0162040864,2.1709663093|C,-3.353109423,0.4299560539,0.06180 79065|H,-3.1248630642,0.0328073929,-0.9440531582|C,-2.9649520958,-0.24 54376966,1.1460299549|H,-3.1624409269,0.0981928664,2.1696086286|H,-2.4 191903224,-1.1950631801,1.073469547||Version=EM64W-G09RevD.01|State=1- A'|HF=0.0487972|RMSD=2.134e-009|RMSF=1.489e-005|Dipole=0.0000047,-0.00 00082,0.016304|PG=CS [SG(C4H6)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 22 16:19:30 2015.