Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1212. 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 09-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_o ptAM1.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt=(calcfc,noeigen) freq am1 geom=connectivity ------------------------------------------------- 1/10=4,11=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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=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; -------------------- cisbutadiene_opt_AM1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.85759 2.49226 0. H -1.32442 2.49226 0.9277 C -1.18231 2.49226 -1.17498 H -1.71547 2.49226 -2.10268 H -0.11231 2.49226 -1.17498 C -3.39759 2.49226 0. H -3.93075 2.49226 0.9277 C -4.07983 2.49226 -1.17094 H -3.55219 2.49226 -2.1018 H -5.14981 2.49226 -1.16459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3552 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.54 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2269 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.8865 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 120.2269 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 120.2269 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 119.8865 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.857585 2.492260 0.000000 2 1 0 -1.324421 2.492260 0.927705 3 6 0 -1.182311 2.492260 -1.174977 4 1 0 -1.715475 2.492260 -2.102682 5 1 0 -0.112311 2.492260 -1.174977 6 6 0 -3.397585 2.492260 0.000000 7 1 0 -3.930749 2.492260 0.927705 8 6 0 -4.079829 2.492260 -1.170944 9 1 0 -3.552186 2.492260 -2.101801 10 1 0 -5.149810 2.492260 -1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.107479 0.000000 4 H 2.107479 3.055514 1.070000 0.000000 5 H 2.103938 2.427032 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.507591 2.692725 3.489068 7 H 2.271265 2.606327 3.460518 3.753756 4.359099 8 C 2.511867 3.463611 2.897521 2.541320 3.967520 9 H 2.699859 3.760431 2.544663 1.836712 3.562547 10 H 3.492135 4.360193 3.967512 3.560152 5.037510 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 -0.972523 -0.203627 0.000000 2 1 0 -2.028534 -0.031172 0.000000 3 6 0 -0.487923 -1.469221 0.000000 4 1 0 0.568088 -1.641676 0.000000 5 1 0 -1.163637 -2.298866 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247705 4.6392012 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 70.0901296622 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=1.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.632938531343E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871908. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.37D-02 Max=1.15D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.50D-03 Max=2.02D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.70D-04 Max=3.04D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.46D-05 Max=2.07D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=5.15D-06 Max=2.18D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.67D-07 Max=3.37D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=5.19D-08 Max=2.42D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 0 RMS=5.49D-09 Max=2.10D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.31352 -1.12256 -0.87865 -0.71357 -0.62561 Alpha occ. eigenvalues -- -0.54541 -0.51580 -0.45731 -0.44313 -0.42842 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01876 0.07540 0.13926 0.15428 0.16393 Alpha virt. eigenvalues -- 0.17278 0.18751 0.19449 0.20389 0.20887 Alpha virt. eigenvalues -- 0.21773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138646 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872213 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.217758 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.884655 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885972 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139102 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 0.872967 0.000000 0.000000 0.000000 8 C 0.000000 4.217986 0.000000 0.000000 9 H 0.000000 0.000000 0.884907 0.000000 10 H 0.000000 0.000000 0.000000 0.885793 Mulliken charges: 1 1 C -0.138646 2 H 0.127787 3 C -0.217758 4 H 0.115345 5 H 0.114028 6 C -0.139102 7 H 0.127033 8 C -0.217986 9 H 0.115093 10 H 0.114207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010859 3 C 0.011614 6 C -0.012069 8 C 0.011313 APT charges: 1 1 C -0.138646 2 H 0.127787 3 C -0.217758 4 H 0.115345 5 H 0.114028 6 C -0.139102 7 H 0.127033 8 C -0.217986 9 H 0.115093 10 H 0.114207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010859 3 C 0.011614 6 C -0.012069 8 C 0.011313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0042 Y= 0.0012 Z= 0.0000 Tot= 0.0044 N-N= 7.009012966222D+01 E-N=-1.118820599769D+02 KE=-1.339261963024D+01 Symmetry A' KE=-1.199923423430D+01 Symmetry A" KE=-1.393385395937D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 33.771 -2.028 32.870 0.000 0.000 5.094 Calling FoFJK, ICntrl= 100147 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 -0.057752943 0.000000000 -0.040276119 2 1 0.001744152 0.000000000 0.019559866 3 6 -0.023091746 0.000000000 0.045572219 4 1 -0.000482024 0.000000000 -0.020546961 5 1 0.019252780 0.000000000 -0.004728917 6 6 0.056773758 0.000000000 -0.039473910 7 1 -0.001587556 0.000000000 0.019926122 8 6 0.024033741 0.000000000 0.045136235 9 1 0.000365802 0.000000000 -0.020581751 10 1 -0.019255963 0.000000000 -0.004586784 ------------------------------------------------------------------- Cartesian Forces: Max 0.057752943 RMS 0.024069476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060329781 RMS 0.016237173 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00744 0.01808 0.01822 0.02880 0.02932 Eigenvalues --- 0.05455 0.05617 0.09698 0.09855 0.10231 Eigenvalues --- 0.11209 0.12811 0.13230 0.16951 0.26627 Eigenvalues --- 0.39720 0.39743 0.40764 0.41047 0.41969 Eigenvalues --- 0.42079 0.57762 0.75235 0.83683 RFO step: Lambda=-2.75341150D-02 EMin=-7.44416683D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.15253998 RMS(Int)= 0.05296948 Iteration 2 RMS(Cart)= 0.08748953 RMS(Int)= 0.00328150 Iteration 3 RMS(Cart)= 0.00462513 RMS(Int)= 0.00031570 Iteration 4 RMS(Cart)= 0.00000844 RMS(Int)= 0.00031567 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031567 ClnCor: largest displacement from symmetrization is 6.57D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01783 0.00000 0.05321 0.05321 2.07521 R2 2.56096 -0.01975 0.00000 -0.03104 -0.03104 2.52991 R3 2.91018 -0.06033 0.00000 -0.19655 -0.19655 2.71363 R4 2.02201 0.01805 0.00000 0.04546 0.04546 2.06747 R5 2.02201 0.01925 0.00000 0.04287 0.04287 2.06488 R6 2.02201 0.01807 0.00000 0.05331 0.05331 2.07532 R7 2.56096 -0.01984 0.00000 -0.03116 -0.03116 2.52979 R8 2.02201 0.01809 0.00000 0.04541 0.04541 2.06742 R9 2.02201 0.01923 0.00000 0.04289 0.04289 2.06489 A1 2.09836 -0.00332 0.00000 -0.00314 -0.00344 2.09491 A2 2.09241 -0.01997 0.00000 -0.06992 -0.07019 2.02223 A3 2.09241 0.02328 0.00000 0.07306 0.07278 2.16519 A4 2.09836 0.01005 0.00000 0.03174 0.03164 2.12999 A5 2.09241 -0.00024 0.00000 0.02905 0.02894 2.12136 A6 2.09241 -0.00981 0.00000 -0.06079 -0.06090 2.03152 A7 2.09241 -0.01977 0.00000 -0.06984 -0.07010 2.02231 A8 2.09836 0.02225 0.00000 0.06830 0.06802 2.16637 A9 2.09241 -0.00248 0.00000 0.00154 0.00123 2.09365 A10 2.09836 0.01008 0.00000 0.03193 0.03182 2.13017 A11 2.09241 -0.00029 0.00000 0.02896 0.02885 2.12126 A12 2.09241 -0.00979 0.00000 -0.06088 -0.06099 2.03143 D1 3.14159 0.00000 0.00000 0.07925 0.07964 -3.06195 D2 0.00000 0.00000 0.00000 0.05108 0.05147 0.05147 D3 0.00000 0.00000 0.00000 0.03392 0.03353 0.03353 D4 3.14159 0.00000 0.00000 0.00574 0.00536 -3.13623 D5 0.00000 0.00000 0.00000 0.30178 0.30262 0.30262 D6 3.14159 0.00000 0.00000 0.34714 0.34710 -2.79449 D7 3.14159 0.00000 0.00000 0.34696 0.34699 -2.79461 D8 0.00000 0.00000 0.00000 0.39231 0.39147 0.39147 D9 0.00000 0.00000 0.00000 0.03400 0.03358 0.03358 D10 3.14159 0.00000 0.00000 0.00587 0.00545 -3.13614 D11 3.14159 0.00000 0.00000 0.07936 0.07978 -3.06181 D12 0.00000 0.00000 0.00000 0.05123 0.05165 0.05165 Item Value Threshold Converged? Maximum Force 0.060330 0.000450 NO RMS Force 0.016237 0.000300 NO Maximum Displacement 0.656839 0.001800 NO RMS Displacement 0.232402 0.001200 NO Predicted change in Energy=-1.678333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.913725 2.428218 -0.061578 2 1 0 -1.448551 2.237214 0.914679 3 6 0 -1.149191 2.576101 -1.150581 4 1 0 -1.571543 2.839537 -2.124840 5 1 0 -0.063119 2.464637 -1.106010 6 6 0 -3.343996 2.556239 -0.059704 7 1 0 -3.806705 2.747379 0.917760 8 6 0 -4.112654 2.408385 -1.145726 9 1 0 -3.694260 2.144676 -2.121590 10 1 0 -5.198517 2.520213 -1.096968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098156 0.000000 3 C 1.338772 2.114180 0.000000 4 H 2.131507 3.101063 1.094057 0.000000 5 H 2.125302 2.460554 1.092686 1.858470 0.000000 6 C 1.435990 2.154973 2.451036 2.736171 3.444895 7 H 2.155073 2.412710 3.371907 3.776487 4.264977 8 C 2.451746 3.372242 2.968209 2.757136 4.050121 9 H 2.737582 3.777658 2.757964 2.233556 3.784041 10 H 3.445338 4.264863 4.050066 3.783309 5.135706 6 7 8 9 10 6 C 0.000000 7 H 1.098212 0.000000 8 C 1.338709 2.113409 0.000000 9 H 2.131536 3.100571 1.094032 0.000000 10 H 2.125197 2.459242 1.092694 1.858404 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C4H6)] New FWG=C01 [X(C4H6)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714091 0.576921 -0.077330 2 1 0 -1.174154 1.553880 -0.276928 3 6 0 -1.482890 -0.510928 0.056256 4 1 0 -1.066987 -1.485825 0.327477 5 1 0 -2.566630 -0.464715 -0.075407 6 6 0 0.713549 0.576633 0.077297 7 1 0 1.174096 1.553396 0.277052 8 6 0 1.483186 -0.510548 -0.056258 9 1 0 1.068301 -1.485777 -0.327745 10 1 0 2.566851 -0.463431 0.075767 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5581342 6.0184082 4.7075923 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.2312827584 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.902881 -0.000991 0.002139 0.429883 Ang= -50.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.495631964554E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013253192 0.003113130 -0.005386636 2 1 0.001160795 -0.002672163 0.003901502 3 6 -0.002441309 0.000338695 0.005973648 4 1 0.000683111 -0.000951233 -0.003351795 5 1 0.003145632 0.000087670 -0.001233977 6 6 -0.013410880 -0.003096236 -0.005115020 7 1 -0.001087985 0.002681924 0.003946808 8 6 0.002530384 -0.000360231 0.005849240 9 1 -0.000682719 0.000947750 -0.003363488 10 1 -0.003150220 -0.000089305 -0.001220282 ------------------------------------------------------------------- Cartesian Forces: Max 0.013410880 RMS 0.004502795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015746093 RMS 0.003522366 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=-1.68D-02 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 5.0454D-01 2.3063D+00 Trust test= 8.18D-01 RLast= 7.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01114 0.01803 0.01822 0.02878 0.02930 Eigenvalues --- 0.05447 0.05615 0.09573 0.09698 0.10163 Eigenvalues --- 0.11202 0.12811 0.13315 0.16950 0.27791 Eigenvalues --- 0.38787 0.39720 0.39788 0.41047 0.42022 Eigenvalues --- 0.42079 0.57422 0.75235 0.84989 RFO step: Lambda=-1.11878163D-02 EMin=-1.11379421D-02 I= 1 Eig= -1.11D-02 Dot1= -4.21D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.21D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.20D-04. Quartic linear search produced a step of -0.03002. Iteration 1 RMS(Cart)= 0.12724172 RMS(Int)= 0.03696862 Iteration 2 RMS(Cart)= 0.05821047 RMS(Int)= 0.00150665 Iteration 3 RMS(Cart)= 0.00254631 RMS(Int)= 0.00013387 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00013386 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07521 0.00442 -0.00160 0.01200 0.01040 2.08561 R2 2.52991 -0.00039 0.00093 -0.00761 -0.00668 2.52323 R3 2.71363 0.01575 0.00590 -0.03041 -0.02450 2.68912 R4 2.06747 0.00249 -0.00136 0.01024 0.00887 2.07634 R5 2.06488 0.00307 -0.00129 0.01008 0.00879 2.07367 R6 2.07532 0.00444 -0.00160 0.01203 0.01042 2.08574 R7 2.52979 -0.00033 0.00094 -0.00762 -0.00668 2.52311 R8 2.06742 0.00251 -0.00136 0.01024 0.00887 2.07630 R9 2.06489 0.00307 -0.00129 0.01008 0.00879 2.07368 A1 2.09491 -0.00157 0.00010 0.00183 0.00168 2.09660 A2 2.02223 -0.00294 0.00211 -0.01534 -0.01349 2.00874 A3 2.16519 0.00454 -0.00219 0.01509 0.01265 2.17784 A4 2.12999 0.00178 -0.00095 0.00756 0.00651 2.13650 A5 2.12136 0.00058 -0.00087 0.00586 0.00489 2.12624 A6 2.03152 -0.00234 0.00183 -0.01280 -0.01108 2.02044 A7 2.02231 -0.00292 0.00210 -0.01530 -0.01345 2.00886 A8 2.16637 0.00435 -0.00204 0.01408 0.01179 2.17816 A9 2.09365 -0.00139 -0.00004 0.00280 0.00251 2.09616 A10 2.13017 0.00178 -0.00096 0.00758 0.00653 2.13670 A11 2.12126 0.00059 -0.00087 0.00584 0.00487 2.12613 A12 2.03143 -0.00233 0.00183 -0.01280 -0.01108 2.02035 D1 -3.06195 -0.00188 -0.00239 -0.07486 -0.07734 -3.13929 D2 0.05147 -0.00058 -0.00155 -0.04789 -0.04953 0.00194 D3 0.03353 -0.00090 -0.00101 -0.03235 -0.03327 0.00026 D4 -3.13623 0.00040 -0.00016 -0.00539 -0.00546 3.14149 D5 0.30262 0.00105 -0.00909 -0.24825 -0.25753 0.04510 D6 -2.79449 0.00008 -0.01042 -0.28965 -0.30007 -3.09456 D7 -2.79461 0.00008 -0.01042 -0.28952 -0.29994 -3.09455 D8 0.39147 -0.00089 -0.01175 -0.33093 -0.34248 0.04898 D9 0.03358 -0.00090 -0.00101 -0.03239 -0.03330 0.00029 D10 -3.13614 0.00040 -0.00016 -0.00547 -0.00553 3.14151 D11 -3.06181 -0.00188 -0.00240 -0.07497 -0.07746 -3.13928 D12 0.05165 -0.00058 -0.00155 -0.04805 -0.04970 0.00195 Item Value Threshold Converged? Maximum Force 0.015746 0.000450 NO RMS Force 0.003522 0.000300 NO Maximum Displacement 0.570244 0.001800 NO RMS Displacement 0.182596 0.001200 NO Predicted change in Energy=-2.593773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917550 2.488100 -0.055536 2 1 0 -1.448085 2.462859 0.942976 3 6 0 -1.157446 2.510437 -1.153079 4 1 0 -1.584773 2.537947 -2.164956 5 1 0 -0.061507 2.502707 -1.098215 6 6 0 -3.340547 2.496462 -0.053304 7 1 0 -3.807028 2.521792 0.946681 8 6 0 -4.104400 2.474048 -1.148163 9 1 0 -3.680781 2.446436 -2.161567 10 1 0 -5.200143 2.481812 -1.089395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103658 0.000000 3 C 1.335237 2.116644 0.000000 4 H 2.136089 3.111842 1.098753 0.000000 5 H 2.128917 2.467924 1.097338 1.859977 0.000000 6 C 1.423023 2.138952 2.444510 2.746550 3.441508 7 H 2.139088 2.359681 3.380740 3.823737 4.267421 8 C 2.444656 3.380680 2.947183 2.717806 4.043303 9 H 2.747014 3.824054 2.718154 2.098008 3.772668 10 H 3.441558 4.267181 4.043300 3.772385 5.138686 6 7 8 9 10 6 C 0.000000 7 H 1.103729 0.000000 8 C 1.335174 2.116385 0.000000 9 H 2.136126 3.111724 1.098728 0.000000 10 H 2.128802 2.467383 1.097346 1.859910 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711510 0.581801 -0.009361 2 1 0 -1.179136 1.581083 -0.038045 3 6 0 -1.473561 -0.514490 0.007471 4 1 0 -1.048111 -1.527067 0.038117 5 1 0 -2.569323 -0.457824 -0.008236 6 6 0 0.711390 0.581692 0.009356 7 1 0 1.179317 1.580910 0.038055 8 6 0 1.473583 -0.514422 -0.007470 9 1 0 1.048510 -1.527129 -0.038138 10 1 0 2.569336 -0.457456 0.008267 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5165919 6.1187223 4.7139421 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.3114902358 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000223 0.000061 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.497453389503E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023423064 -0.000061504 0.001068725 2 1 0.001591137 -0.000050880 0.001158681 3 6 0.003713094 -0.000011000 -0.001355773 4 1 0.002130599 0.000034359 -0.000047079 5 1 -0.000002389 0.000040352 -0.000884163 6 6 -0.023434702 0.000064240 0.001265002 7 1 -0.001543914 0.000050497 0.001149010 8 6 -0.003757025 0.000009132 -0.001416232 9 1 -0.002114723 -0.000034366 -0.000050213 10 1 -0.000005141 -0.000040828 -0.000887958 ------------------------------------------------------------------- Cartesian Forces: Max 0.023434702 RMS 0.006192730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030855314 RMS 0.005956232 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 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70546. Iteration 1 RMS(Cart)= 0.11981829 RMS(Int)= 0.01011553 Iteration 2 RMS(Cart)= 0.01470784 RMS(Int)= 0.00009795 Iteration 3 RMS(Cart)= 0.00015055 RMS(Int)= 0.00002764 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08561 0.00173 -0.00734 0.00000 -0.00734 2.07828 R2 2.52323 0.00521 0.00471 0.00000 0.00471 2.52795 R3 2.68912 0.03086 0.01729 0.00000 0.01729 2.70641 R4 2.07634 -0.00078 -0.00626 0.00000 -0.00626 2.07008 R5 2.07367 -0.00005 -0.00620 0.00000 -0.00620 2.06747 R6 2.08574 0.00169 -0.00735 0.00000 -0.00735 2.07839 R7 2.52311 0.00529 0.00471 0.00000 0.00471 2.52783 R8 2.07630 -0.00077 -0.00626 0.00000 -0.00626 2.07003 R9 2.07368 -0.00004 -0.00620 0.00000 -0.00620 2.06748 A1 2.09660 -0.00436 -0.00119 0.00000 -0.00113 2.09546 A2 2.00874 -0.00239 0.00951 0.00000 0.00957 2.01831 A3 2.17784 0.00675 -0.00892 0.00000 -0.00887 2.16897 A4 2.13650 0.00213 -0.00459 0.00000 -0.00457 2.13193 A5 2.12624 -0.00015 -0.00345 0.00000 -0.00343 2.12282 A6 2.02044 -0.00198 0.00781 0.00000 0.00784 2.02827 A7 2.00886 -0.00240 0.00949 0.00000 0.00954 2.01841 A8 2.17816 0.00671 -0.00831 0.00000 -0.00826 2.16990 A9 2.09616 -0.00431 -0.00177 0.00000 -0.00172 2.09444 A10 2.13670 0.00211 -0.00460 0.00000 -0.00458 2.13212 A11 2.12613 -0.00014 -0.00343 0.00000 -0.00341 2.12272 A12 2.02035 -0.00198 0.00781 0.00000 0.00783 2.02819 D1 -3.13929 0.00005 0.05456 0.00000 0.05457 -3.08472 D2 0.00194 -0.00001 0.03494 0.00000 0.03496 0.03690 D3 0.00026 0.00003 0.02347 0.00000 0.02345 0.02372 D4 3.14149 -0.00003 0.00385 0.00000 0.00383 -3.13786 D5 0.04510 0.00003 0.18168 0.00000 0.18171 0.22681 D6 -3.09456 0.00005 0.21169 0.00000 0.21168 -2.88287 D7 -3.09455 0.00005 0.21160 0.00000 0.21160 -2.88295 D8 0.04898 0.00007 0.24161 0.00000 0.24157 0.29056 D9 0.00029 0.00003 0.02349 0.00000 0.02347 0.02376 D10 3.14151 -0.00003 0.00390 0.00000 0.00389 -3.13779 D11 -3.13928 0.00005 0.05465 0.00000 0.05467 -3.08461 D12 0.00195 -0.00001 0.03506 0.00000 0.03508 0.03703 Item Value Threshold Converged? Maximum Force 0.030855 0.000450 NO RMS Force 0.005956 0.000300 NO Maximum Displacement 0.404446 0.001800 NO RMS Displacement 0.128910 0.001200 NO Predicted change in Energy=-2.584948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914324 2.445989 -0.057342 2 1 0 -1.445296 2.303332 0.927122 3 6 0 -1.153755 2.556918 -1.152218 4 1 0 -1.581349 2.751859 -2.141738 5 1 0 -0.063779 2.475587 -1.104288 6 6 0 -3.343501 2.538519 -0.055361 7 1 0 -3.809910 2.681288 0.930398 8 6 0 -4.108092 2.427564 -1.147352 9 1 0 -3.684387 2.232412 -2.138474 10 1 0 -5.197869 2.509130 -1.095305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099776 0.000000 3 C 1.337731 2.114937 0.000000 4 H 2.132870 3.104447 1.095440 0.000000 5 H 2.126379 2.462700 1.094056 1.858938 0.000000 6 C 1.432171 2.150295 2.449168 2.739281 3.443949 7 H 2.150405 2.394631 3.377561 3.795983 4.267992 8 C 2.449710 3.377774 2.957172 2.734666 4.044828 9 H 2.740411 3.796899 2.735344 2.166242 3.773258 10 H 3.444274 4.267829 4.044797 3.772685 5.134208 6 7 8 9 10 6 C 0.000000 7 H 1.099837 0.000000 8 C 1.337668 2.114316 0.000000 9 H 2.132901 3.104066 1.095415 0.000000 10 H 2.126271 2.461614 1.094064 1.858872 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714013 0.580296 -0.057124 2 1 0 -1.179294 1.565484 -0.206882 3 6 0 -1.477875 -0.513398 0.042232 4 1 0 -1.054825 -1.503576 0.243639 5 1 0 -2.566415 -0.463781 -0.055644 6 6 0 0.713595 0.580064 0.057103 7 1 0 1.179309 1.565102 0.206946 8 6 0 1.478090 -0.513112 -0.042233 9 1 0 1.055863 -1.503580 -0.243805 10 1 0 2.566582 -0.462752 0.055876 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5022859 6.0660077 4.7100506 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.2651923636 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000245 0.000018 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000050 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.494987429997E-01 A.U. after 10 cycles NFock= 9 Conv=0.14D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015994467 0.001727455 -0.003528632 2 1 0.001320212 -0.001824786 0.003130472 3 6 -0.000509364 0.000441193 0.003799310 4 1 0.001228086 -0.000727381 -0.002349934 5 1 0.002205851 0.000113479 -0.001137241 6 6 -0.016109639 -0.001716160 -0.003280424 7 1 -0.001254835 0.001829915 0.003160011 8 6 0.000559316 -0.000453602 0.003694125 9 1 -0.001222826 0.000725159 -0.002358716 10 1 -0.002211269 -0.000115272 -0.001128971 ------------------------------------------------------------------- Cartesian Forces: Max 0.016109639 RMS 0.004585537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020214513 RMS 0.004145209 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.01822 0.02218 0.02929 0.02959 Eigenvalues --- 0.05616 0.05812 0.09698 0.09768 0.10232 Eigenvalues --- 0.11206 0.12811 0.13334 0.16951 0.32850 Eigenvalues --- 0.38789 0.39720 0.39818 0.41047 0.42079 Eigenvalues --- 0.42267 0.60820 0.75235 1.02460 RFO step: Lambda=-1.43999230D-03 EMin= 1.97411641D-03 Quartic linear search produced a step of -0.01001. Iteration 1 RMS(Cart)= 0.02632247 RMS(Int)= 0.00040947 Iteration 2 RMS(Cart)= 0.00043314 RMS(Int)= 0.00006687 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07828 0.00360 -0.00003 0.00928 0.00924 2.08752 R2 2.52795 0.00139 0.00002 -0.00796 -0.00794 2.52001 R3 2.70641 0.02021 0.00007 0.04628 0.04635 2.75276 R4 2.07008 0.00151 -0.00003 0.00771 0.00768 2.07776 R5 2.06747 0.00214 -0.00003 0.00798 0.00796 2.07542 R6 2.07839 0.00360 -0.00003 0.00921 0.00918 2.08757 R7 2.52783 0.00146 0.00002 -0.00784 -0.00782 2.52001 R8 2.07003 0.00153 -0.00003 0.00772 0.00770 2.07773 R9 2.06748 0.00214 -0.00003 0.00798 0.00795 2.07543 A1 2.09546 -0.00261 -0.00001 0.01275 0.01269 2.10815 A2 2.01831 -0.00296 0.00004 -0.01717 -0.01720 2.00111 A3 2.16897 0.00559 -0.00004 0.00500 0.00490 2.17387 A4 2.13193 0.00200 -0.00002 0.00941 0.00936 2.14129 A5 2.12282 0.00031 -0.00001 0.01167 0.01162 2.13444 A6 2.02827 -0.00229 0.00003 -0.02083 -0.02083 2.00744 A7 2.01841 -0.00295 0.00004 -0.01736 -0.01738 2.00102 A8 2.16990 0.00544 -0.00004 0.00414 0.00404 2.17394 A9 2.09444 -0.00247 -0.00001 0.01380 0.01373 2.10818 A10 2.13212 0.00199 -0.00002 0.00935 0.00930 2.14142 A11 2.12272 0.00032 -0.00001 0.01168 0.01163 2.13435 A12 2.02819 -0.00229 0.00003 -0.02078 -0.02078 2.00741 D1 -3.08472 -0.00120 0.00023 -0.04525 -0.04510 -3.12982 D2 0.03690 -0.00039 0.00015 -0.02997 -0.02991 0.00699 D3 0.02372 -0.00056 0.00010 -0.02352 -0.02334 0.00037 D4 -3.13786 0.00026 0.00002 -0.00825 -0.00815 3.13718 D5 0.22681 0.00080 0.00076 0.01782 0.01841 0.24521 D6 -2.88287 0.00018 0.00088 -0.00366 -0.00277 -2.88564 D7 -2.88295 0.00019 0.00088 -0.00353 -0.00265 -2.88560 D8 0.29056 -0.00043 0.00101 -0.02501 -0.02382 0.26673 D9 0.02376 -0.00056 0.00010 -0.02345 -0.02327 0.00049 D10 -3.13779 0.00026 0.00002 -0.00822 -0.00812 3.13728 D11 -3.08461 -0.00120 0.00023 -0.04527 -0.04513 -3.12974 D12 0.03703 -0.00039 0.00015 -0.03004 -0.02998 0.00705 Item Value Threshold Converged? Maximum Force 0.020215 0.000450 NO RMS Force 0.004145 0.000300 NO Maximum Displacement 0.071636 0.001800 NO RMS Displacement 0.026300 0.001200 NO Predicted change in Energy=-7.294643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901916 2.451722 -0.058564 2 1 0 -1.447011 2.303526 0.937123 3 6 0 -1.140392 2.555386 -1.148353 4 1 0 -1.559206 2.713983 -2.152520 5 1 0 -0.044714 2.492597 -1.106692 6 6 0 -3.356354 2.532827 -0.056182 7 1 0 -3.807909 2.681137 0.941040 8 6 0 -4.121515 2.429095 -1.143412 9 1 0 -3.706200 2.270320 -2.148986 10 1 0 -5.217043 2.492007 -1.098012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104669 0.000000 3 C 1.333530 2.122889 0.000000 4 H 2.137962 3.118806 1.099504 0.000000 5 H 2.132942 2.485833 1.098267 1.853768 0.000000 6 C 1.456700 2.164445 2.470593 2.767163 3.474500 7 H 2.164405 2.390908 3.390725 3.824638 4.288402 8 C 2.470634 3.390776 2.983801 2.768553 4.077462 9 H 2.767347 3.824801 2.768736 2.192357 3.813432 10 H 3.474499 4.288407 4.077454 3.813270 5.172337 6 7 8 9 10 6 C 0.000000 7 H 1.104694 0.000000 8 C 1.333530 2.122926 0.000000 9 H 2.138020 3.118874 1.099488 0.000000 10 H 2.132894 2.485791 1.098271 1.853736 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726509 0.578203 -0.052015 2 1 0 -1.177381 1.574631 -0.207376 3 6 0 -1.491365 -0.510326 0.039656 4 1 0 -1.076756 -1.515175 0.204849 5 1 0 -2.585848 -0.466864 -0.040390 6 6 0 0.726473 0.578194 0.051997 7 1 0 1.177277 1.574677 0.207386 8 6 0 1.491382 -0.510299 -0.039648 9 1 0 1.076965 -1.515195 -0.204929 10 1 0 2.585856 -0.466699 0.040517 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5417556 5.9502508 4.6372011 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.0549530647 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000134 0.000045 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488960091096E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005988186 0.000631099 0.001406315 2 1 0.000147953 -0.000041021 -0.000597373 3 6 0.001781576 0.000178859 -0.001651217 4 1 0.000938862 -0.000113685 0.000683685 5 1 -0.000592691 -0.000008602 0.000157539 6 6 0.005995327 -0.000630159 0.001406713 7 1 -0.000150613 0.000039865 -0.000613714 8 6 -0.001798207 -0.000177954 -0.001628854 9 1 -0.000925535 0.000115062 0.000683768 10 1 0.000591513 0.000006536 0.000153139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005995327 RMS 0.001757226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003742724 RMS 0.001282454 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 DE= -6.03D-04 DEPred=-7.29D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.4853D-01 3.4190D-01 Trust test= 8.26D-01 RLast= 1.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.01822 0.02197 0.02928 0.02949 Eigenvalues --- 0.05616 0.05766 0.09698 0.09835 0.10972 Eigenvalues --- 0.11211 0.12811 0.13382 0.16951 0.33853 Eigenvalues --- 0.39720 0.39793 0.41047 0.41593 0.42079 Eigenvalues --- 0.49135 0.59662 0.75235 0.90772 RFO step: Lambda=-1.00591210D-04 EMin= 1.37449619D-03 Quartic linear search produced a step of -0.13279. Iteration 1 RMS(Cart)= 0.01634996 RMS(Int)= 0.00010997 Iteration 2 RMS(Cart)= 0.00013445 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08752 -0.00047 -0.00123 0.00130 0.00007 2.08759 R2 2.52001 0.00188 0.00105 0.00202 0.00307 2.52308 R3 2.75276 -0.00374 -0.00616 -0.00329 -0.00945 2.74332 R4 2.07776 -0.00100 -0.00102 -0.00104 -0.00206 2.07570 R5 2.07542 -0.00058 -0.00106 -0.00023 -0.00129 2.07413 R6 2.08757 -0.00049 -0.00122 0.00126 0.00004 2.08761 R7 2.52001 0.00187 0.00104 0.00204 0.00308 2.52308 R8 2.07773 -0.00099 -0.00102 -0.00103 -0.00205 2.07568 R9 2.07543 -0.00058 -0.00106 -0.00024 -0.00129 2.07414 A1 2.10815 -0.00189 -0.00168 -0.00689 -0.00857 2.09958 A2 2.00111 -0.00109 0.00228 0.00039 0.00268 2.00379 A3 2.17387 0.00298 -0.00065 0.00653 0.00589 2.17977 A4 2.14129 0.00096 -0.00124 0.00250 0.00126 2.14255 A5 2.13444 -0.00067 -0.00154 -0.00101 -0.00255 2.13189 A6 2.00744 -0.00029 0.00277 -0.00148 0.00129 2.00873 A7 2.00102 -0.00108 0.00231 0.00038 0.00269 2.00372 A8 2.17394 0.00297 -0.00054 0.00640 0.00588 2.17981 A9 2.10818 -0.00189 -0.00182 -0.00675 -0.00857 2.09961 A10 2.14142 0.00095 -0.00123 0.00240 0.00117 2.14259 A11 2.13435 -0.00066 -0.00154 -0.00094 -0.00248 2.13187 A12 2.00741 -0.00029 0.00276 -0.00146 0.00131 2.00872 D1 -3.12982 0.00001 0.00599 -0.00461 0.00139 -3.12843 D2 0.00699 0.00000 0.00397 -0.00340 0.00058 0.00757 D3 0.00037 0.00004 0.00310 -0.00165 0.00144 0.00181 D4 3.13718 0.00003 0.00108 -0.00044 0.00063 3.13781 D5 0.24521 0.00013 -0.00244 0.02681 0.02439 0.26960 D6 -2.88564 0.00010 0.00037 0.02406 0.02443 -2.86121 D7 -2.88560 0.00010 0.00035 0.02405 0.02441 -2.86119 D8 0.26673 0.00007 0.00316 0.02131 0.02445 0.29118 D9 0.00049 0.00004 0.00309 -0.00173 0.00135 0.00184 D10 3.13728 0.00003 0.00108 -0.00051 0.00055 3.13784 D11 -3.12974 0.00001 0.00599 -0.00469 0.00132 -3.12842 D12 0.00705 0.00000 0.00398 -0.00347 0.00053 0.00758 Item Value Threshold Converged? Maximum Force 0.003743 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.039684 0.001800 NO RMS Displacement 0.016381 0.001200 NO Predicted change in Energy=-6.412701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904615 2.448565 -0.062782 2 1 0 -1.448405 2.286184 0.930135 3 6 0 -1.134486 2.561106 -1.147621 4 1 0 -1.544088 2.734982 -2.151863 5 1 0 -0.040320 2.490944 -1.096948 6 6 0 -3.353679 2.536002 -0.060390 7 1 0 -3.806529 2.698494 0.934052 8 6 0 -4.127445 2.423370 -1.142633 9 1 0 -3.721259 2.249378 -2.148234 10 1 0 -5.221434 2.493574 -1.088276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104708 0.000000 3 C 1.335155 2.119244 0.000000 4 H 2.139223 3.115972 1.098412 0.000000 5 H 2.132344 2.476629 1.097584 1.853029 0.000000 6 C 1.451702 2.161856 2.471339 2.772809 3.472006 7 H 2.161810 2.393902 3.389993 3.826597 4.283967 8 C 2.471373 3.390051 2.996130 2.790946 4.087939 9 H 2.772901 3.826693 2.791020 2.230672 3.835735 10 H 3.472025 4.284011 4.087936 3.835670 5.181122 6 7 8 9 10 6 C 0.000000 7 H 1.104714 0.000000 8 C 1.335159 2.119269 0.000000 9 H 2.139243 3.116001 1.098405 0.000000 10 H 2.132337 2.476643 1.097586 1.853016 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723680 0.575140 -0.056272 2 1 0 -1.175362 1.568803 -0.226553 3 6 0 -1.497439 -0.508417 0.042924 4 1 0 -1.092576 -1.513328 0.223890 5 1 0 -2.590140 -0.455936 -0.046191 6 6 0 0.723653 0.575136 0.056265 7 1 0 1.175266 1.568835 0.226563 8 6 0 1.497461 -0.508392 -0.042922 9 1 0 1.092686 -1.513327 -0.223909 10 1 0 2.590158 -0.455844 0.046231 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6660056 5.9158702 4.6269070 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.0374867625 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000233 0.000003 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488112599915E-01 A.U. after 11 cycles NFock= 10 Conv=0.17D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000935644 0.000432130 -0.000262516 2 1 -0.000098852 -0.000064181 -0.000122586 3 6 0.000041485 0.000032016 0.000129175 4 1 0.000486526 -0.000092207 0.000171097 5 1 -0.000121368 -0.000001476 0.000078959 6 6 0.000933382 -0.000432234 -0.000256420 7 1 0.000093389 0.000063587 -0.000128104 8 6 -0.000039579 -0.000030614 0.000140780 9 1 -0.000481675 0.000091917 0.000170838 10 1 0.000122337 0.000001063 0.000078777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935644 RMS 0.000313101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001609636 RMS 0.000538609 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 Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -8.47D-05 DEPred=-6.41D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 8.4853D-01 1.5769D-01 Trust test= 1.32D+00 RLast= 5.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.01822 0.02188 0.02925 0.02937 Eigenvalues --- 0.05616 0.05721 0.09698 0.09846 0.11206 Eigenvalues --- 0.11478 0.12811 0.13584 0.16951 0.22488 Eigenvalues --- 0.39720 0.39761 0.41047 0.41860 0.42079 Eigenvalues --- 0.42262 0.62218 0.75235 0.94250 RFO step: Lambda=-2.32598935D-05 EMin= 1.22412240D-03 Quartic linear search produced a step of 0.46014. Iteration 1 RMS(Cart)= 0.01223992 RMS(Int)= 0.00006936 Iteration 2 RMS(Cart)= 0.00009440 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08759 -0.00014 0.00003 0.00092 0.00095 2.08855 R2 2.52308 -0.00008 0.00141 -0.00187 -0.00046 2.52262 R3 2.74332 -0.00065 -0.00435 -0.00003 -0.00437 2.73895 R4 2.07570 -0.00035 -0.00095 0.00019 -0.00076 2.07494 R5 2.07413 -0.00012 -0.00059 0.00083 0.00024 2.07437 R6 2.08761 -0.00014 0.00002 0.00092 0.00094 2.08854 R7 2.52308 -0.00009 0.00142 -0.00188 -0.00046 2.52262 R8 2.07568 -0.00035 -0.00094 0.00020 -0.00074 2.07494 R9 2.07414 -0.00012 -0.00060 0.00083 0.00023 2.07437 A1 2.09958 -0.00076 -0.00394 0.00019 -0.00375 2.09582 A2 2.00379 -0.00085 0.00123 -0.00444 -0.00321 2.00058 A3 2.17977 0.00161 0.00271 0.00429 0.00700 2.18676 A4 2.14255 0.00059 0.00058 0.00266 0.00324 2.14579 A5 2.13189 -0.00038 -0.00117 -0.00095 -0.00213 2.12976 A6 2.00873 -0.00021 0.00059 -0.00170 -0.00111 2.00763 A7 2.00372 -0.00083 0.00124 -0.00437 -0.00314 2.00058 A8 2.17981 0.00160 0.00270 0.00422 0.00692 2.18673 A9 2.09961 -0.00077 -0.00394 0.00019 -0.00376 2.09585 A10 2.14259 0.00059 0.00054 0.00265 0.00319 2.14578 A11 2.13187 -0.00038 -0.00114 -0.00095 -0.00210 2.12977 A12 2.00872 -0.00021 0.00060 -0.00169 -0.00109 2.00763 D1 -3.12843 -0.00005 0.00064 -0.00614 -0.00551 -3.13394 D2 0.00757 -0.00002 0.00027 -0.00410 -0.00383 0.00374 D3 0.00181 -0.00001 0.00066 -0.00254 -0.00188 -0.00007 D4 3.13781 0.00002 0.00029 -0.00049 -0.00020 3.13761 D5 0.26960 0.00006 0.01122 -0.01860 -0.00738 0.26222 D6 -2.86121 0.00003 0.01124 -0.02205 -0.01081 -2.87202 D7 -2.86119 0.00003 0.01123 -0.02206 -0.01083 -2.87202 D8 0.29118 0.00000 0.01125 -0.02550 -0.01425 0.27692 D9 0.00184 -0.00002 0.00062 -0.00254 -0.00192 -0.00009 D10 3.13784 0.00001 0.00026 -0.00050 -0.00025 3.13759 D11 -3.12842 -0.00005 0.00061 -0.00614 -0.00553 -3.13396 D12 0.00758 -0.00002 0.00024 -0.00410 -0.00386 0.00372 Item Value Threshold Converged? Maximum Force 0.001610 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.027772 0.001800 NO RMS Displacement 0.012287 0.001200 NO Predicted change in Energy=-2.098588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905587 2.452105 -0.066877 2 1 0 -1.451391 2.295471 0.928444 3 6 0 -1.129012 2.559437 -1.147342 4 1 0 -1.529392 2.722431 -2.156678 5 1 0 -0.034950 2.493717 -1.086738 6 6 0 -3.352742 2.532480 -0.064445 7 1 0 -3.803582 2.689213 0.932383 8 6 0 -4.132923 2.425039 -1.142300 9 1 0 -3.735905 2.261964 -2.152951 10 1 0 -5.226778 2.490743 -1.078055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105211 0.000000 3 C 1.334913 2.117190 0.000000 4 H 2.140529 3.115503 1.098012 0.000000 5 H 2.130992 2.471147 1.097708 1.852144 0.000000 6 C 1.449388 2.158040 2.473534 2.781749 3.471935 7 H 2.158038 2.384922 3.390491 3.836058 4.279913 8 C 2.473518 3.390484 3.006920 2.809942 4.098925 9 H 2.781713 3.836030 2.809917 2.254051 3.858444 10 H 3.471928 4.279920 4.098927 3.858467 5.191836 6 7 8 9 10 6 C 0.000000 7 H 1.105209 0.000000 8 C 1.334915 2.117207 0.000000 9 H 2.140527 3.115511 1.098013 0.000000 10 H 2.130999 2.471181 1.097708 1.852145 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722750 0.572316 -0.052960 2 1 0 -1.172437 1.568390 -0.217612 3 6 0 -1.502913 -0.506839 0.040660 4 1 0 -1.107169 -1.516837 0.210721 5 1 0 -2.595540 -0.444401 -0.044374 6 6 0 0.722762 0.572323 0.052962 7 1 0 1.172437 1.568400 0.217613 8 6 0 1.502907 -0.506846 -0.040661 9 1 0 1.107136 -1.516838 -0.210703 10 1 0 2.595538 -0.444434 0.044350 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7938481 5.8858602 4.6120729 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.0184167995 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000200 0.000009 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487880524867E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652475 -0.000116667 0.000119330 2 1 -0.000021671 0.000095000 -0.000118684 3 6 0.000104678 -0.000039744 -0.000130278 4 1 0.000141051 0.000032637 0.000106012 5 1 -0.000088308 0.000005429 0.000023829 6 6 -0.000649894 0.000116641 0.000115468 7 1 0.000019687 -0.000095473 -0.000119021 8 6 -0.000105732 0.000040273 -0.000127309 9 1 -0.000141096 -0.000033072 0.000106742 10 1 0.000088811 -0.000005024 0.000023911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652475 RMS 0.000190623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788305 RMS 0.000191590 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 DE= -2.32D-05 DEPred=-2.10D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 8.4853D-01 8.4284D-02 Trust test= 1.11D+00 RLast= 2.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00114 0.01822 0.02231 0.02929 0.02969 Eigenvalues --- 0.05616 0.05798 0.09698 0.09900 0.11203 Eigenvalues --- 0.11301 0.12811 0.13387 0.16952 0.19754 Eigenvalues --- 0.39720 0.39753 0.41047 0.41732 0.41844 Eigenvalues --- 0.42079 0.61283 0.75235 0.98733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.64346707D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12021 -0.12021 Iteration 1 RMS(Cart)= 0.00250828 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08855 -0.00013 0.00011 -0.00023 -0.00012 2.08843 R2 2.52262 0.00009 -0.00005 -0.00014 -0.00019 2.52243 R3 2.73895 0.00079 -0.00053 0.00131 0.00078 2.73973 R4 2.07494 -0.00014 -0.00009 -0.00020 -0.00029 2.07465 R5 2.07437 -0.00009 0.00003 -0.00003 0.00000 2.07437 R6 2.08854 -0.00013 0.00011 -0.00023 -0.00011 2.08843 R7 2.52262 0.00009 -0.00006 -0.00014 -0.00020 2.52243 R8 2.07494 -0.00014 -0.00009 -0.00020 -0.00029 2.07465 R9 2.07437 -0.00009 0.00003 -0.00003 0.00000 2.07437 A1 2.09582 -0.00021 -0.00045 0.00004 -0.00041 2.09541 A2 2.00058 -0.00015 -0.00039 -0.00036 -0.00074 1.99984 A3 2.18676 0.00036 0.00084 0.00031 0.00115 2.18791 A4 2.14579 0.00015 0.00039 0.00052 0.00091 2.14671 A5 2.12976 -0.00010 -0.00026 -0.00037 -0.00063 2.12913 A6 2.00763 -0.00004 -0.00013 -0.00015 -0.00028 2.00734 A7 2.00058 -0.00015 -0.00038 -0.00036 -0.00074 1.99984 A8 2.18673 0.00036 0.00083 0.00033 0.00116 2.18789 A9 2.09585 -0.00022 -0.00045 0.00003 -0.00042 2.09543 A10 2.14578 0.00015 0.00038 0.00053 0.00092 2.14670 A11 2.12977 -0.00010 -0.00025 -0.00038 -0.00064 2.12914 A12 2.00763 -0.00004 -0.00013 -0.00015 -0.00028 2.00734 D1 -3.13394 0.00007 -0.00066 0.00166 0.00100 -3.13293 D2 0.00374 0.00002 -0.00046 0.00107 0.00061 0.00435 D3 -0.00007 0.00003 -0.00023 0.00056 0.00033 0.00026 D4 3.13761 -0.00002 -0.00002 -0.00004 -0.00006 3.13754 D5 0.26222 -0.00005 -0.00089 0.00168 0.00079 0.26301 D6 -2.87202 -0.00001 -0.00130 0.00273 0.00143 -2.87059 D7 -2.87202 -0.00001 -0.00130 0.00273 0.00143 -2.87059 D8 0.27692 0.00003 -0.00171 0.00378 0.00207 0.27900 D9 -0.00009 0.00003 -0.00023 0.00057 0.00034 0.00025 D10 3.13759 -0.00002 -0.00003 -0.00002 -0.00005 3.13754 D11 -3.13396 0.00007 -0.00067 0.00168 0.00102 -3.13294 D12 0.00372 0.00002 -0.00046 0.00109 0.00062 0.00434 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007141 0.001800 NO RMS Displacement 0.002508 0.001200 NO Predicted change in Energy=-1.274182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905393 2.451862 -0.067883 2 1 0 -1.452045 2.294694 0.927673 3 6 0 -1.127533 2.559860 -1.147229 4 1 0 -1.525620 2.724302 -2.157071 5 1 0 -0.033617 2.493521 -1.084687 6 6 0 -3.352935 2.532723 -0.065454 7 1 0 -3.802937 2.689984 0.931602 8 6 0 -4.134398 2.424618 -1.142183 9 1 0 -3.739684 2.260084 -2.153334 10 1 0 -5.228100 2.490952 -1.075993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105150 0.000000 3 C 1.334810 2.116799 0.000000 4 H 2.140830 3.115384 1.097859 0.000000 5 H 2.130533 2.470033 1.097709 1.851848 0.000000 6 C 1.449800 2.157855 2.474548 2.783997 3.472498 7 H 2.157857 2.383896 3.390614 3.837610 4.279228 8 C 2.474536 3.390605 3.009910 2.815232 4.101764 9 H 2.783973 3.837589 2.815217 2.262209 3.864122 10 H 3.472491 4.279227 4.101765 3.864135 5.194491 6 7 8 9 10 6 C 0.000000 7 H 1.105149 0.000000 8 C 1.334810 2.116807 0.000000 9 H 2.140829 3.115389 1.097860 0.000000 10 H 2.130535 2.470049 1.097709 1.851849 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722932 0.571607 -0.053324 2 1 0 -1.171734 1.567914 -0.218567 3 6 0 -1.504404 -0.506427 0.040811 4 1 0 -1.111007 -1.516927 0.212343 5 1 0 -2.596857 -0.442052 -0.045017 6 6 0 0.722941 0.571611 0.053325 7 1 0 1.171741 1.567919 0.218565 8 6 0 1.504399 -0.506433 -0.040812 9 1 0 1.110983 -1.516928 -0.212336 10 1 0 2.596854 -0.442075 0.045005 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8217311 5.8759294 4.6076395 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.0096464269 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487865604162E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178136 -0.000069481 0.000129553 2 1 0.000001843 0.000053490 -0.000060156 3 6 0.000105440 -0.000024409 -0.000128750 4 1 0.000028459 0.000013871 0.000053776 5 1 -0.000049821 0.000005805 0.000006473 6 6 -0.000175424 0.000069381 0.000127234 7 1 -0.000002518 -0.000053582 -0.000060444 8 6 -0.000107286 0.000024448 -0.000128167 9 1 -0.000028599 -0.000013885 0.000054183 10 1 0.000049771 -0.000005638 0.000006297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178136 RMS 0.000079142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264800 RMS 0.000062272 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 DE= -1.49D-06 DEPred=-1.27D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-03 DXNew= 8.4853D-01 1.3304D-02 Trust test= 1.17D+00 RLast= 4.43D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00114 0.01822 0.02221 0.02928 0.02946 Eigenvalues --- 0.05616 0.05733 0.09698 0.09931 0.11176 Eigenvalues --- 0.11220 0.12811 0.13360 0.16951 0.21115 Eigenvalues --- 0.39720 0.39721 0.40810 0.41047 0.42010 Eigenvalues --- 0.42079 0.54765 0.75235 0.89921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.73094005D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15318 -0.12715 -0.02603 Iteration 1 RMS(Cart)= 0.00523191 RMS(Int)= 0.00001222 Iteration 2 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08843 -0.00006 0.00001 0.00002 0.00002 2.08846 R2 2.52243 0.00010 -0.00004 0.00001 -0.00003 2.52240 R3 2.73973 0.00026 0.00001 0.00010 0.00011 2.73984 R4 2.07465 -0.00006 -0.00006 0.00002 -0.00005 2.07461 R5 2.07437 -0.00005 0.00001 0.00006 0.00007 2.07444 R6 2.08843 -0.00006 0.00001 0.00002 0.00003 2.08846 R7 2.52243 0.00010 -0.00004 0.00001 -0.00003 2.52240 R8 2.07465 -0.00006 -0.00006 0.00002 -0.00005 2.07461 R9 2.07437 -0.00005 0.00001 0.00006 0.00007 2.07444 A1 2.09541 -0.00005 -0.00016 -0.00019 -0.00035 2.09507 A2 1.99984 0.00000 -0.00020 -0.00011 -0.00031 1.99952 A3 2.18791 0.00005 0.00036 0.00030 0.00066 2.18857 A4 2.14671 0.00002 0.00022 0.00021 0.00043 2.14714 A5 2.12913 -0.00002 -0.00015 -0.00008 -0.00023 2.12890 A6 2.00734 0.00000 -0.00007 -0.00013 -0.00020 2.00714 A7 1.99984 0.00000 -0.00019 -0.00012 -0.00031 1.99952 A8 2.18789 0.00006 0.00036 0.00030 0.00066 2.18855 A9 2.09543 -0.00006 -0.00016 -0.00018 -0.00035 2.09508 A10 2.14670 0.00002 0.00022 0.00021 0.00043 2.14714 A11 2.12914 -0.00002 -0.00015 -0.00008 -0.00023 2.12890 A12 2.00734 0.00000 -0.00007 -0.00013 -0.00020 2.00714 D1 -3.13293 0.00003 0.00001 -0.00062 -0.00061 -3.13355 D2 0.00435 0.00001 -0.00001 -0.00040 -0.00041 0.00394 D3 0.00026 0.00001 0.00000 -0.00025 -0.00025 0.00001 D4 3.13754 -0.00001 -0.00001 -0.00003 -0.00004 3.13750 D5 0.26301 -0.00003 -0.00007 -0.00899 -0.00906 0.25395 D6 -2.87059 -0.00002 -0.00006 -0.00935 -0.00941 -2.88000 D7 -2.87059 -0.00002 -0.00006 -0.00934 -0.00941 -2.88000 D8 0.27900 0.00000 -0.00005 -0.00970 -0.00975 0.26924 D9 0.00025 0.00001 0.00000 -0.00025 -0.00024 0.00001 D10 3.13754 -0.00001 -0.00001 -0.00003 -0.00004 3.13749 D11 -3.13294 0.00003 0.00001 -0.00062 -0.00061 -3.13355 D12 0.00434 0.00001 -0.00001 -0.00040 -0.00041 0.00394 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.015066 0.001800 NO RMS Displacement 0.005234 0.001200 NO Predicted change in Energy=-3.560135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905273 2.453522 -0.067882 2 1 0 -1.451632 2.301896 0.928413 3 6 0 -1.127238 2.557949 -1.147435 4 1 0 -1.524855 2.716329 -2.158403 5 1 0 -0.033182 2.494348 -1.083891 6 6 0 -3.353054 2.531062 -0.065454 7 1 0 -3.803347 2.682782 0.932345 8 6 0 -4.134693 2.426528 -1.142390 9 1 0 -3.740457 2.268054 -2.154667 10 1 0 -5.228531 2.490129 -1.075195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105163 0.000000 3 C 1.334795 2.116587 0.000000 4 H 2.141043 3.115374 1.097834 0.000000 5 H 2.130415 2.469496 1.097744 1.851740 0.000000 6 C 1.449858 2.157706 2.475008 2.785152 3.472768 7 H 2.157707 2.382363 3.391552 3.839971 4.279586 8 C 2.474997 3.391545 3.010330 2.815586 4.102489 9 H 2.785134 3.839955 2.815577 2.260500 3.865444 10 H 3.472760 4.279584 4.102490 3.865453 5.195358 6 7 8 9 10 6 C 0.000000 7 H 1.105163 0.000000 8 C 1.334795 2.116597 0.000000 9 H 2.141043 3.115381 1.097835 0.000000 10 H 2.130414 2.469510 1.097744 1.851740 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723098 0.571676 -0.051432 2 1 0 -1.172344 1.568724 -0.210994 3 6 0 -1.504652 -0.506565 0.039384 4 1 0 -1.111565 -1.518191 0.204718 5 1 0 -2.597319 -0.441189 -0.043357 6 6 0 0.723106 0.571680 0.051433 7 1 0 1.172348 1.568730 0.210992 8 6 0 1.504647 -0.506571 -0.039384 9 1 0 1.111547 -1.518193 -0.204713 10 1 0 2.597315 -0.441207 0.043349 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8252712 5.8750331 4.6055227 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.0073191926 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487860585918E-01 A.U. after 9 cycles NFock= 8 Conv=0.92D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067033 -0.000078120 0.000135618 2 1 0.000008801 0.000057791 -0.000052889 3 6 0.000122508 -0.000026512 -0.000143314 4 1 0.000003063 0.000023946 0.000058778 5 1 -0.000060358 0.000002474 0.000002730 6 6 -0.000064167 0.000078105 0.000133865 7 1 -0.000009344 -0.000057969 -0.000053967 8 6 -0.000124826 0.000026594 -0.000142170 9 1 -0.000002882 -0.000023940 0.000058987 10 1 0.000060171 -0.000002369 0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143314 RMS 0.000072535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141936 RMS 0.000047112 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 DE= -5.02D-07 DEPred=-3.56D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.89D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00065 0.01822 0.02169 0.02853 0.02930 Eigenvalues --- 0.05483 0.05616 0.09698 0.09901 0.10815 Eigenvalues --- 0.11208 0.12811 0.13990 0.16950 0.26517 Eigenvalues --- 0.37137 0.39720 0.39799 0.41047 0.42079 Eigenvalues --- 0.43068 0.52295 0.75235 0.83619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.37937003D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26996 -1.23384 -0.10876 0.07263 Iteration 1 RMS(Cart)= 0.00789638 RMS(Int)= 0.00002722 Iteration 2 RMS(Cart)= 0.00004146 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08846 -0.00005 -0.00004 -0.00008 -0.00012 2.08833 R2 2.52240 0.00010 -0.00001 0.00013 0.00012 2.52251 R3 2.73984 0.00014 0.00048 -0.00032 0.00017 2.74000 R4 2.07461 -0.00005 -0.00002 -0.00014 -0.00015 2.07446 R5 2.07444 -0.00006 0.00007 -0.00014 -0.00008 2.07436 R6 2.08846 -0.00005 -0.00004 -0.00008 -0.00012 2.08834 R7 2.52240 0.00010 -0.00001 0.00013 0.00012 2.52251 R8 2.07461 -0.00005 -0.00002 -0.00013 -0.00015 2.07445 R9 2.07444 -0.00006 0.00007 -0.00014 -0.00008 2.07436 A1 2.09507 -0.00002 -0.00018 -0.00032 -0.00051 2.09456 A2 1.99952 0.00005 -0.00019 0.00016 -0.00003 1.99950 A3 2.18857 -0.00003 0.00037 0.00016 0.00053 2.18910 A4 2.14714 -0.00002 0.00034 -0.00006 0.00029 2.14742 A5 2.12890 0.00000 -0.00016 -0.00010 -0.00026 2.12864 A6 2.00714 0.00002 -0.00018 0.00015 -0.00003 2.00711 A7 1.99952 0.00005 -0.00020 0.00017 -0.00003 1.99950 A8 2.18855 -0.00003 0.00038 0.00017 0.00055 2.18910 A9 2.09508 -0.00002 -0.00018 -0.00034 -0.00052 2.09456 A10 2.14714 -0.00002 0.00035 -0.00006 0.00029 2.14743 A11 2.12890 0.00000 -0.00017 -0.00009 -0.00026 2.12864 A12 2.00714 0.00002 -0.00018 0.00015 -0.00003 2.00711 D1 -3.13355 0.00004 -0.00034 0.00095 0.00061 -3.13294 D2 0.00394 0.00001 -0.00022 0.00066 0.00044 0.00438 D3 0.00001 0.00002 -0.00017 0.00062 0.00045 0.00047 D4 3.13750 -0.00001 -0.00004 0.00032 0.00028 3.13778 D5 0.25395 -0.00003 -0.01094 -0.00429 -0.01524 0.23871 D6 -2.88000 -0.00001 -0.01111 -0.00398 -0.01509 -2.89508 D7 -2.88000 -0.00001 -0.01111 -0.00398 -0.01509 -2.89508 D8 0.26924 0.00001 -0.01128 -0.00366 -0.01494 0.25430 D9 0.00001 0.00002 -0.00016 0.00062 0.00046 0.00047 D10 3.13749 -0.00001 -0.00004 0.00032 0.00029 3.13778 D11 -3.13355 0.00004 -0.00034 0.00095 0.00061 -3.13294 D12 0.00394 0.00001 -0.00021 0.00065 0.00044 0.00438 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.021830 0.001800 NO RMS Displacement 0.007897 0.001200 NO Predicted change in Energy=-3.815730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905098 2.455952 -0.067575 2 1 0 -1.450627 2.313445 0.929616 3 6 0 -1.127206 2.554877 -1.147825 4 1 0 -1.524841 2.704777 -2.159992 5 1 0 -0.033027 2.495077 -1.083416 6 6 0 -3.353221 2.528629 -0.065152 7 1 0 -3.804350 2.671233 0.933543 8 6 0 -4.134725 2.429601 -1.142783 9 1 0 -3.740485 2.279602 -2.156262 10 1 0 -5.228682 2.489408 -1.074714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105098 0.000000 3 C 1.334857 2.116282 0.000000 4 H 2.141196 3.115176 1.097755 0.000000 5 H 2.130286 2.468781 1.097704 1.851620 0.000000 6 C 1.449947 2.157715 2.475482 2.786100 3.472993 7 H 2.157716 2.380764 3.393041 3.842817 4.280424 8 C 2.475480 3.393039 3.010131 2.814593 4.102650 9 H 2.786100 3.842816 2.814595 2.256073 3.865575 10 H 3.472990 4.280421 4.102650 3.865573 5.195666 6 7 8 9 10 6 C 0.000000 7 H 1.105100 0.000000 8 C 1.334857 2.116285 0.000000 9 H 2.141197 3.115180 1.097754 0.000000 10 H 2.130284 2.468781 1.097704 1.851620 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723343 0.572012 -0.048587 2 1 0 -1.173666 1.569955 -0.198785 3 6 0 -1.504607 -0.506929 0.037180 4 1 0 -1.111262 -1.519754 0.193808 5 1 0 -2.597508 -0.440691 -0.041130 6 6 0 0.723344 0.572012 0.048587 7 1 0 1.173668 1.569957 0.198785 8 6 0 1.504606 -0.506931 -0.037180 9 1 0 1.111263 -1.519755 -0.193809 10 1 0 2.597507 -0.440692 0.041132 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8214848 5.8762573 4.6035712 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.0062429420 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000016 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487854745253E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050245 -0.000021829 0.000045449 2 1 0.000011599 0.000015323 -0.000004705 3 6 0.000055304 -0.000007748 -0.000055712 4 1 -0.000017314 0.000006493 0.000018445 5 1 -0.000024297 0.000000648 -0.000003161 6 6 0.000051090 0.000021976 0.000045748 7 1 -0.000011329 -0.000015462 -0.000005666 8 6 -0.000056626 0.000007755 -0.000055220 9 1 0.000017684 -0.000006474 0.000018253 10 1 0.000024135 -0.000000682 -0.000003431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056626 RMS 0.000029523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062825 RMS 0.000025500 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -5.84D-07 DEPred=-3.82D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.02D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00044 0.01822 0.01902 0.02781 0.02930 Eigenvalues --- 0.05269 0.05616 0.09698 0.09777 0.11044 Eigenvalues --- 0.11210 0.12811 0.13978 0.16951 0.19343 Eigenvalues --- 0.39720 0.39776 0.40638 0.41047 0.42030 Eigenvalues --- 0.42079 0.55513 0.75236 0.86379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.39668091D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61461 -0.73972 -0.11057 0.23303 0.00266 Iteration 1 RMS(Cart)= 0.00445254 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08833 0.00000 -0.00005 0.00003 -0.00002 2.08831 R2 2.52251 0.00004 0.00012 0.00000 0.00012 2.52263 R3 2.74000 -0.00002 -0.00008 0.00001 -0.00007 2.73993 R4 2.07446 -0.00001 -0.00002 -0.00001 -0.00003 2.07443 R5 2.07436 -0.00002 -0.00006 -0.00003 -0.00008 2.07428 R6 2.08834 0.00000 -0.00005 0.00003 -0.00002 2.08831 R7 2.52251 0.00004 0.00012 0.00000 0.00012 2.52263 R8 2.07445 -0.00001 -0.00002 -0.00001 -0.00003 2.07443 R9 2.07436 -0.00002 -0.00006 -0.00003 -0.00008 2.07428 A1 2.09456 0.00002 -0.00016 -0.00002 -0.00018 2.09438 A2 1.99950 0.00004 0.00021 0.00001 0.00021 1.99971 A3 2.18910 -0.00006 -0.00004 0.00001 -0.00003 2.18907 A4 2.14742 -0.00003 -0.00010 -0.00002 -0.00012 2.14730 A5 2.12864 0.00002 0.00002 0.00002 0.00005 2.12869 A6 2.00711 0.00001 0.00008 0.00000 0.00008 2.00719 A7 1.99950 0.00004 0.00020 0.00001 0.00021 1.99971 A8 2.18910 -0.00006 -0.00004 0.00001 -0.00003 2.18907 A9 2.09456 0.00002 -0.00017 -0.00002 -0.00018 2.09438 A10 2.14743 -0.00003 -0.00010 -0.00003 -0.00013 2.14730 A11 2.12864 0.00002 0.00002 0.00002 0.00005 2.12869 A12 2.00711 0.00001 0.00008 0.00000 0.00008 2.00719 D1 -3.13294 0.00001 0.00023 -0.00002 0.00021 -3.13273 D2 0.00438 0.00000 0.00019 0.00000 0.00019 0.00457 D3 0.00047 0.00000 0.00024 -0.00001 0.00023 0.00070 D4 3.13778 0.00000 0.00019 0.00002 0.00021 3.13799 D5 0.23871 -0.00001 -0.00840 0.00000 -0.00840 0.23031 D6 -2.89508 -0.00001 -0.00840 -0.00001 -0.00842 -2.90350 D7 -2.89508 -0.00001 -0.00840 -0.00002 -0.00842 -2.90350 D8 0.25430 0.00000 -0.00841 -0.00003 -0.00844 0.24587 D9 0.00047 0.00000 0.00024 -0.00001 0.00023 0.00070 D10 3.13778 0.00000 0.00020 0.00001 0.00021 3.13799 D11 -3.13294 0.00001 0.00023 -0.00002 0.00021 -3.13273 D12 0.00438 0.00000 0.00019 0.00000 0.00019 0.00457 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012357 0.001800 NO RMS Displacement 0.004452 0.001200 NO Predicted change in Energy=-1.227391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905050 2.457300 -0.067157 2 1 0 -1.449904 2.319825 0.930418 3 6 0 -1.127562 2.553135 -1.148055 4 1 0 -1.525825 2.698239 -2.160657 5 1 0 -0.033306 2.495467 -1.083738 6 6 0 -3.353266 2.527281 -0.064736 7 1 0 -3.805069 2.664853 0.934346 8 6 0 -4.134371 2.431342 -1.143013 9 1 0 -3.739502 2.286141 -2.156931 10 1 0 -5.228405 2.489017 -1.075037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105086 0.000000 3 C 1.334920 2.116220 0.000000 4 H 2.141169 3.115078 1.097740 0.000000 5 H 2.130333 2.468689 1.097660 1.851617 0.000000 6 C 1.449908 2.157813 2.475481 2.785974 3.472968 7 H 2.157813 2.380307 3.393806 3.843841 4.281068 8 C 2.475481 3.393806 3.009279 2.812711 4.101994 9 H 2.785975 3.843842 2.812712 2.251711 3.864123 10 H 3.472968 4.281068 4.101994 3.864122 5.195109 6 7 8 9 10 6 C 0.000000 7 H 1.105086 0.000000 8 C 1.334920 2.116220 0.000000 9 H 2.141169 3.115078 1.097740 0.000000 10 H 2.130333 2.468688 1.097660 1.851617 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723429 0.572366 -0.046989 2 1 0 -1.174563 1.570696 -0.192010 3 6 0 -1.504209 -0.507223 0.035967 4 1 0 -1.110103 -1.520484 0.187673 5 1 0 -2.597249 -0.441076 -0.039834 6 6 0 0.723429 0.572366 0.046989 7 1 0 1.174563 1.570697 0.192011 8 6 0 1.504209 -0.507222 -0.035967 9 1 0 1.110104 -1.520484 -0.187673 10 1 0 2.597249 -0.441075 0.039834 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8123387 5.8793612 4.6036848 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.0078949479 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487853397124E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000077 0.000001030 -0.000001956 2 1 0.000000491 -0.000000159 0.000001878 3 6 0.000001052 -0.000000161 -0.000000256 4 1 -0.000000257 -0.000000518 0.000000513 5 1 -0.000001208 0.000000068 -0.000000218 6 6 0.000000009 -0.000000997 -0.000001736 7 1 -0.000000424 0.000000131 0.000001743 8 6 -0.000001140 0.000000184 -0.000000174 9 1 0.000000329 0.000000499 0.000000441 10 1 0.000001226 -0.000000078 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001918 RMS 0.000000737 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.35D-07 DEPred=-1.23D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00043 0.01583 0.01822 0.02749 0.02930 Eigenvalues --- 0.05121 0.05616 0.09698 0.09917 0.11097 Eigenvalues --- 0.11211 0.12811 0.13642 0.16952 0.19625 Eigenvalues --- 0.39720 0.39763 0.40908 0.41048 0.41655 Eigenvalues --- 0.42079 0.53971 0.75236 0.88302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.76312688D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.10485 -0.13727 0.11495 -0.08219 -0.00035 Iteration 1 RMS(Cart)= 0.00064692 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08831 0.00000 0.00000 0.00000 0.00001 2.08832 R2 2.52263 0.00000 0.00001 0.00000 0.00000 2.52264 R3 2.73993 0.00000 0.00000 0.00000 -0.00001 2.73992 R4 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R5 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R6 2.08831 0.00000 0.00000 0.00000 0.00001 2.08832 R7 2.52263 0.00000 0.00001 0.00000 0.00000 2.52264 R8 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R9 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 A1 2.09438 0.00000 -0.00003 0.00001 -0.00003 2.09435 A2 1.99971 0.00000 0.00000 -0.00001 -0.00001 1.99970 A3 2.18907 0.00000 0.00003 0.00000 0.00004 2.18911 A4 2.14730 0.00000 0.00001 0.00000 0.00001 2.14731 A5 2.12869 0.00000 -0.00001 0.00000 -0.00001 2.12868 A6 2.00719 0.00000 -0.00001 0.00000 -0.00001 2.00718 A7 1.99971 0.00000 0.00000 -0.00001 -0.00001 1.99970 A8 2.18907 0.00000 0.00003 0.00000 0.00004 2.18911 A9 2.09438 0.00000 -0.00003 0.00001 -0.00003 2.09435 A10 2.14730 0.00000 0.00001 0.00000 0.00001 2.14731 A11 2.12869 0.00000 -0.00001 0.00000 -0.00001 2.12868 A12 2.00719 0.00000 -0.00001 0.00000 -0.00001 2.00718 D1 -3.13273 0.00000 -0.00005 0.00001 -0.00004 -3.13277 D2 0.00457 0.00000 -0.00003 0.00001 -0.00002 0.00455 D3 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00070 D4 3.13799 0.00000 0.00001 0.00001 0.00002 3.13801 D5 0.23031 0.00000 -0.00113 -0.00002 -0.00116 0.22915 D6 -2.90350 0.00000 -0.00117 -0.00003 -0.00120 -2.90470 D7 -2.90350 0.00000 -0.00117 -0.00003 -0.00120 -2.90470 D8 0.24587 0.00000 -0.00120 -0.00003 -0.00123 0.24463 D9 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00070 D10 3.13799 0.00000 0.00001 0.00001 0.00002 3.13801 D11 -3.13273 0.00000 -0.00005 0.00001 -0.00004 -3.13277 D12 0.00457 0.00000 -0.00003 0.00001 -0.00002 0.00455 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001855 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-1.481127D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1051 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3349 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4499 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0977 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1051 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9991 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.5748 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.4246 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.0312 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.965 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.0034 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.5748 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.4246 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9991 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0312 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9649 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.0034 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.4921 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.2616 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.04 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 179.7936 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 13.196 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -166.3585 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -166.3585 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 14.0871 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.04 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.7937 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4921 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.2616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905050 2.457300 -0.067157 2 1 0 -1.449904 2.319825 0.930418 3 6 0 -1.127562 2.553135 -1.148055 4 1 0 -1.525825 2.698239 -2.160657 5 1 0 -0.033306 2.495467 -1.083738 6 6 0 -3.353266 2.527281 -0.064736 7 1 0 -3.805069 2.664853 0.934346 8 6 0 -4.134371 2.431342 -1.143013 9 1 0 -3.739502 2.286141 -2.156931 10 1 0 -5.228405 2.489017 -1.075037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105086 0.000000 3 C 1.334920 2.116220 0.000000 4 H 2.141169 3.115078 1.097740 0.000000 5 H 2.130333 2.468689 1.097660 1.851617 0.000000 6 C 1.449908 2.157813 2.475481 2.785974 3.472968 7 H 2.157813 2.380307 3.393806 3.843841 4.281068 8 C 2.475481 3.393806 3.009279 2.812711 4.101994 9 H 2.785975 3.843842 2.812712 2.251711 3.864123 10 H 3.472968 4.281068 4.101994 3.864122 5.195109 6 7 8 9 10 6 C 0.000000 7 H 1.105086 0.000000 8 C 1.334920 2.116220 0.000000 9 H 2.141169 3.115078 1.097740 0.000000 10 H 2.130333 2.468688 1.097660 1.851617 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723429 0.572366 -0.046989 2 1 0 -1.174563 1.570696 -0.192010 3 6 0 -1.504209 -0.507223 0.035967 4 1 0 -1.110103 -1.520484 0.187673 5 1 0 -2.597249 -0.441076 -0.039834 6 6 0 0.723429 0.572366 0.046989 7 1 0 1.174563 1.570697 0.192011 8 6 0 1.504209 -0.507222 -0.035967 9 1 0 1.110104 -1.520484 -0.187673 10 1 0 2.597249 -0.441075 0.039834 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8123387 5.8793612 4.6036848 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32748 -1.12530 -0.88741 -0.70176 -0.61901 Alpha occ. eigenvalues -- -0.55058 -0.51617 -0.45262 -0.43704 -0.43592 Alpha occ. eigenvalues -- -0.34456 Alpha virt. eigenvalues -- 0.01797 0.08355 0.14490 0.14596 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18993 0.20825 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136765 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.879727 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.208336 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887834 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136765 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 0.879727 0.000000 0.000000 0.000000 8 C 0.000000 4.208336 0.000000 0.000000 9 H 0.000000 0.000000 0.887834 0.000000 10 H 0.000000 0.000000 0.000000 0.887338 Mulliken charges: 1 1 C -0.136765 2 H 0.120273 3 C -0.208336 4 H 0.112166 5 H 0.112662 6 C -0.136765 7 H 0.120273 8 C -0.208336 9 H 0.112166 10 H 0.112662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016492 3 C 0.016492 6 C -0.016492 8 C 0.016492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0353 Z= 0.0000 Tot= 0.0353 N-N= 7.000789494794D+01 E-N=-1.117237039270D+02 KE=-1.339883447717D+01 1|1| IMPERIAL COLLEGE-CHWS-119|FOpt|RAM1|ZDO|C4H6|YLL113|09-Dec-2015|0 ||# opt=(calcfc,noeigen) freq am1 geom=connectivity||cisbutadiene_opt_ AM1||0,1|C,-1.9050504801,2.4572995651,-0.0671574292|H,-1.4499039023,2. 3198247837,0.9304184423|C,-1.1275620408,2.5531354754,-1.1480545508|H,- 1.5258254799,2.6982387319,-2.1606573712|H,-0.0333064988,2.495467379,-1 .0837377309|C,-3.3532661164,2.5272814815,-0.0647357841|H,-3.805069156, 2.6648525722,0.9343458602|C,-4.1343706676,2.4313419938,-1.1430133891|H ,-3.7395019085,2.2861412253,-2.1569306643|H,-5.2284046594,2.4890169921 ,-1.0750367929||Version=EM64W-G09RevD.01|State=1-A|HF=0.0487853|RMSD=6 .976e-009|RMSF=8.702e-007|Dipole=-0.0000233,-0.0000005,-0.0139044|PG=C 01 [X(C4H6)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 16:35:29 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" -------------------- cisbutadiene_opt_AM1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9050504801,2.4572995651,-0.0671574292 H,0,-1.4499039023,2.3198247837,0.9304184423 C,0,-1.1275620408,2.5531354754,-1.1480545508 H,0,-1.5258254799,2.6982387319,-2.1606573712 H,0,-0.0333064988,2.495467379,-1.0837377309 C,0,-3.3532661164,2.5272814815,-0.0647357841 H,0,-3.805069156,2.6648525722,0.9343458602 C,0,-4.1343706676,2.4313419938,-1.1430133891 H,0,-3.7395019085,2.2861412253,-2.1569306643 H,0,-5.2284046594,2.4890169921,-1.0750367929 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1051 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3349 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4499 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0977 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1051 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3349 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9991 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.5748 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.4246 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.0312 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.965 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.0034 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.5748 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 125.4246 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.9991 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.0312 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.9649 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 115.0034 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.4921 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.2616 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 0.04 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 179.7936 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 13.196 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -166.3585 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -166.3585 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 14.0871 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) 0.04 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 179.7937 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4921 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.2616 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905050 2.457300 -0.067157 2 1 0 -1.449904 2.319825 0.930418 3 6 0 -1.127562 2.553135 -1.148055 4 1 0 -1.525825 2.698239 -2.160657 5 1 0 -0.033306 2.495467 -1.083738 6 6 0 -3.353266 2.527281 -0.064736 7 1 0 -3.805069 2.664853 0.934346 8 6 0 -4.134371 2.431342 -1.143013 9 1 0 -3.739502 2.286141 -2.156931 10 1 0 -5.228405 2.489017 -1.075037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105086 0.000000 3 C 1.334920 2.116220 0.000000 4 H 2.141169 3.115078 1.097740 0.000000 5 H 2.130333 2.468689 1.097660 1.851617 0.000000 6 C 1.449908 2.157813 2.475481 2.785974 3.472968 7 H 2.157813 2.380307 3.393806 3.843841 4.281068 8 C 2.475481 3.393806 3.009279 2.812711 4.101994 9 H 2.785975 3.843842 2.812712 2.251711 3.864123 10 H 3.472968 4.281068 4.101994 3.864122 5.195109 6 7 8 9 10 6 C 0.000000 7 H 1.105086 0.000000 8 C 1.334920 2.116220 0.000000 9 H 2.141169 3.115078 1.097740 0.000000 10 H 2.130333 2.468688 1.097660 1.851617 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723429 0.572366 -0.046989 2 1 0 -1.174563 1.570696 -0.192010 3 6 0 -1.504209 -0.507223 0.035967 4 1 0 -1.110103 -1.520484 0.187673 5 1 0 -2.597249 -0.441076 -0.039834 6 6 0 0.723429 0.572366 0.046989 7 1 0 1.174563 1.570697 0.192011 8 6 0 1.504209 -0.507222 -0.035967 9 1 0 1.110104 -1.520484 -0.187673 10 1 0 2.597249 -0.441075 0.039834 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8123387 5.8793612 4.6036848 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.0078949479 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\cisbutadiene_optAM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487853397127E-01 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.98D-01 Max=3.61D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.36D-02 Max=2.39D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=5.11D-03 Max=2.18D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=4.14D-04 Max=2.27D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=4.25D-05 Max=1.71D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=4.50D-06 Max=2.10D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=6.62D-07 Max=2.77D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 5 RMS=8.51D-08 Max=2.98D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=9.20D-09 Max=3.75D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32748 -1.12530 -0.88741 -0.70176 -0.61901 Alpha occ. eigenvalues -- -0.55058 -0.51617 -0.45262 -0.43704 -0.43592 Alpha occ. eigenvalues -- -0.34456 Alpha virt. eigenvalues -- 0.01797 0.08355 0.14490 0.14596 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18993 0.20825 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136765 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.879727 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.208336 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887834 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136765 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 0.879727 0.000000 0.000000 0.000000 8 C 0.000000 4.208336 0.000000 0.000000 9 H 0.000000 0.000000 0.887834 0.000000 10 H 0.000000 0.000000 0.000000 0.887338 Mulliken charges: 1 1 C -0.136765 2 H 0.120273 3 C -0.208336 4 H 0.112166 5 H 0.112662 6 C -0.136765 7 H 0.120273 8 C -0.208336 9 H 0.112166 10 H 0.112662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016492 3 C 0.016492 6 C -0.016492 8 C 0.016492 APT charges: 1 1 C -0.086214 2 H 0.093619 3 C -0.194397 4 H 0.082552 5 H 0.104439 6 C -0.086213 7 H 0.093619 8 C -0.194397 9 H 0.082553 10 H 0.104439 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007405 3 C -0.007406 6 C 0.007405 8 C -0.007406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0353 Z= 0.0000 Tot= 0.0353 N-N= 7.000789494794D+01 E-N=-1.117237039257D+02 KE=-1.339883447743D+01 Exact polarizability: 54.988 0.000 43.442 -0.448 0.000 7.389 Approx polarizability: 34.610 0.000 33.525 -0.421 0.000 5.312 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9460 -0.3014 -0.1862 0.0088 1.0920 2.7972 Low frequencies --- 53.9868 304.3416 480.2458 Diagonal vibrational polarizability: 0.2600462 0.5035065 4.3079796 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 53.9868 304.3416 480.2458 Red. masses -- 1.4974 2.5652 1.1706 Frc consts -- 0.0026 0.1400 0.1591 IR Inten -- 0.0255 0.0413 7.6845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.12 0.00 0.10 -0.01 -0.02 0.03 -0.07 2 1 -0.05 0.05 0.49 -0.11 0.03 -0.04 -0.04 0.06 0.21 3 6 0.01 -0.01 -0.08 0.23 -0.07 0.00 0.01 0.01 0.04 4 1 0.03 -0.06 -0.46 0.48 0.03 0.05 0.11 -0.02 -0.37 5 1 0.00 0.01 0.11 0.22 -0.36 -0.03 -0.02 0.00 0.54 6 6 0.01 0.01 -0.12 0.00 0.10 0.01 -0.02 -0.03 -0.07 7 1 0.05 0.05 -0.49 0.11 0.03 0.04 -0.04 -0.06 0.21 8 6 -0.01 -0.01 0.08 -0.23 -0.07 0.00 0.01 -0.01 0.04 9 1 -0.03 -0.06 0.46 -0.48 0.03 -0.05 0.11 0.02 -0.37 10 1 0.00 0.01 -0.11 -0.22 -0.36 0.03 -0.02 0.00 0.54 4 5 6 A A A Frequencies -- 593.6482 696.4657 942.5290 Red. masses -- 2.0377 1.3089 1.1504 Frc consts -- 0.4231 0.3741 0.6021 IR Inten -- 0.6076 0.2157 39.3142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.17 0.01 -0.01 0.01 0.12 0.00 0.01 0.08 2 1 -0.01 0.19 -0.04 -0.03 0.00 0.14 0.06 -0.06 -0.61 3 6 0.07 0.05 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 4 1 0.45 0.21 0.13 -0.06 0.04 0.39 0.05 -0.02 -0.27 5 1 0.06 -0.36 -0.14 0.03 -0.05 -0.56 -0.02 -0.01 0.19 6 6 -0.11 -0.17 0.01 0.01 0.01 -0.12 0.00 -0.01 0.08 7 1 -0.01 -0.19 -0.04 0.03 0.00 -0.14 0.06 0.06 -0.61 8 6 0.07 -0.05 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.02 9 1 0.45 -0.21 0.13 0.06 0.04 -0.39 0.05 0.02 -0.27 10 1 0.06 0.36 -0.14 -0.03 -0.05 0.56 -0.02 0.01 0.19 7 8 9 A A A Frequencies -- 957.6411 996.6824 1052.0902 Red. masses -- 1.3899 1.4289 1.3792 Frc consts -- 0.7510 0.8363 0.8994 IR Inten -- 0.0123 0.6061 1.2111 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.01 0.02 -0.02 -0.14 0.00 0.00 -0.05 2 1 -0.07 -0.07 -0.06 -0.03 0.08 0.65 0.00 0.00 0.02 3 6 0.12 -0.02 0.01 0.01 0.00 0.01 -0.01 0.01 0.12 4 1 -0.36 -0.18 -0.02 -0.03 0.02 0.23 0.03 -0.06 -0.50 5 1 0.13 0.54 -0.05 0.02 0.04 -0.03 0.03 -0.06 -0.48 6 6 -0.06 0.00 -0.01 -0.02 -0.02 0.14 0.00 0.00 0.05 7 1 0.07 -0.07 0.06 0.03 0.08 -0.65 0.00 0.00 -0.02 8 6 -0.12 -0.02 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.12 9 1 0.36 -0.18 0.02 0.03 0.02 -0.23 -0.03 -0.06 0.50 10 1 -0.13 0.54 0.05 -0.02 0.04 0.03 -0.03 -0.06 0.48 10 11 12 A A A Frequencies -- 1054.5843 1085.0670 1186.2584 Red. masses -- 1.3376 1.6534 1.4403 Frc consts -- 0.8765 1.1470 1.1942 IR Inten -- 91.6914 2.8014 0.0441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.08 -0.09 0.00 0.10 -0.07 0.03 2 1 -0.01 0.00 -0.02 0.25 0.01 0.06 0.63 0.17 0.01 3 6 -0.01 0.01 0.12 -0.12 0.03 -0.01 0.04 0.05 0.00 4 1 0.02 -0.07 -0.50 0.35 0.18 0.00 0.21 0.10 0.00 5 1 0.03 -0.05 -0.48 -0.13 -0.48 0.04 0.05 0.05 -0.02 6 6 0.00 0.00 -0.03 0.08 0.09 0.00 -0.10 -0.07 -0.03 7 1 -0.01 0.00 -0.02 0.25 -0.01 0.06 -0.63 0.17 -0.01 8 6 -0.01 -0.01 0.12 -0.12 -0.03 -0.01 -0.04 0.05 0.00 9 1 0.02 0.07 -0.50 0.35 -0.18 0.00 -0.21 0.10 0.00 10 1 0.03 0.05 -0.48 -0.13 0.48 0.04 -0.05 0.05 0.02 13 14 15 A A A Frequencies -- 1288.1540 1354.9579 1401.6631 Red. masses -- 1.1440 1.4207 1.0908 Frc consts -- 1.1185 1.5368 1.2626 IR Inten -- 0.0458 0.0001 0.8608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.09 0.07 -0.01 -0.03 -0.04 0.00 2 1 0.60 0.30 0.01 0.43 0.30 0.00 0.12 0.03 0.01 3 6 0.00 -0.06 0.01 0.01 -0.07 0.01 -0.02 -0.03 0.00 4 1 -0.17 -0.13 0.01 -0.37 -0.21 0.01 0.45 0.16 0.01 5 1 0.00 -0.03 0.01 -0.02 -0.15 0.02 0.03 0.50 -0.06 6 6 -0.04 -0.02 -0.01 0.09 0.07 0.01 -0.03 0.04 0.00 7 1 0.60 -0.30 0.01 -0.43 0.30 0.00 0.12 -0.03 0.01 8 6 0.00 0.06 0.01 -0.01 -0.07 -0.01 -0.02 0.03 0.00 9 1 -0.17 0.13 0.01 0.37 -0.21 -0.01 0.45 -0.16 0.01 10 1 0.00 0.03 0.01 0.02 -0.15 -0.02 0.03 -0.50 -0.06 16 17 18 A A A Frequencies -- 1449.4694 1836.1674 1867.6917 Red. masses -- 1.4063 7.6938 9.5348 Frc consts -- 1.7408 15.2833 19.5961 IR Inten -- 4.0985 0.7168 0.3925 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.01 0.25 0.33 -0.02 -0.42 -0.29 0.01 2 1 -0.09 -0.10 0.00 -0.29 0.06 -0.03 0.01 -0.15 0.03 3 6 0.04 0.08 -0.01 -0.22 -0.30 0.02 0.22 0.29 -0.02 4 1 -0.42 -0.11 -0.01 0.16 -0.16 0.03 -0.16 0.16 -0.02 5 1 -0.01 -0.52 0.06 -0.20 0.10 -0.03 0.20 -0.01 0.01 6 6 -0.10 -0.02 -0.01 0.25 -0.33 -0.02 0.42 -0.29 -0.01 7 1 0.09 -0.10 0.00 -0.29 -0.06 -0.03 -0.01 -0.15 -0.03 8 6 -0.04 0.08 0.01 -0.22 0.30 0.02 -0.22 0.29 0.02 9 1 0.42 -0.11 0.01 0.16 0.16 0.03 0.16 0.16 0.02 10 1 0.01 -0.52 -0.06 -0.20 -0.10 -0.03 -0.20 -0.01 -0.01 19 20 21 A A A Frequencies -- 3142.4574 3150.0382 3178.5241 Red. masses -- 1.0756 1.0807 1.1033 Frc consts -- 6.2582 6.3181 6.5674 IR Inten -- 0.3607 15.3553 9.1768 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.01 0.02 -0.05 0.01 0.01 -0.02 0.00 2 1 -0.27 0.60 -0.09 -0.26 0.57 -0.08 -0.09 0.22 -0.03 3 6 -0.02 0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 0.01 4 1 0.07 -0.18 0.03 0.08 -0.23 0.03 -0.15 0.44 -0.06 5 1 0.14 0.00 0.01 0.20 0.00 0.01 -0.47 0.01 -0.03 6 6 0.02 0.05 0.01 -0.02 -0.05 -0.01 0.01 0.02 0.00 7 1 -0.27 -0.60 -0.09 0.26 0.57 0.08 -0.09 -0.22 -0.03 8 6 -0.02 -0.01 0.00 0.02 0.02 0.00 0.05 0.04 0.01 9 1 0.07 0.18 0.03 -0.08 -0.23 -0.03 -0.15 -0.44 -0.06 10 1 0.14 0.00 0.01 -0.20 0.00 -0.01 -0.47 -0.01 -0.03 22 23 24 A A A Frequencies -- 3180.4334 3214.1224 3215.5161 Red. masses -- 1.1038 1.0541 1.0533 Frc consts -- 6.5785 6.4156 6.4165 IR Inten -- 20.1326 41.3129 17.8650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.13 -0.29 0.04 0.01 -0.03 0.00 -0.01 0.02 0.00 3 6 -0.05 0.04 -0.01 0.03 0.04 0.00 -0.03 -0.03 0.00 4 1 0.15 -0.43 0.06 0.18 -0.45 0.07 -0.18 0.44 -0.07 5 1 0.43 -0.01 0.03 -0.51 0.04 -0.04 0.52 -0.04 0.04 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.29 -0.04 0.01 0.03 0.00 0.01 0.02 0.00 8 6 0.05 0.04 0.01 0.03 -0.04 0.00 0.03 -0.03 0.00 9 1 -0.15 -0.43 -0.06 0.18 0.45 0.07 0.18 0.44 0.07 10 1 -0.43 -0.01 -0.03 -0.51 -0.04 -0.04 -0.52 -0.04 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.71496 306.96212 392.02102 X 1.00000 0.00000 0.00280 Y 0.00000 1.00000 0.00000 Z -0.00280 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99883 0.28216 0.22094 Rotational constants (GHZ): 20.81234 5.87936 4.60368 Zero-point vibrational energy 225392.8 (Joules/Mol) 53.87017 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.67 437.88 690.97 854.13 1002.06 (Kelvin) 1356.09 1377.83 1434.00 1513.72 1517.31 1561.17 1706.76 1853.36 1949.48 2016.68 2085.46 2641.83 2687.19 4521.29 4532.20 4573.18 4575.93 4624.40 4626.40 Zero-point correction= 0.085848 (Hartree/Particle) Thermal correction to Energy= 0.090705 Thermal correction to Enthalpy= 0.091649 Thermal correction to Gibbs Free Energy= 0.058411 Sum of electronic and zero-point Energies= 0.134633 Sum of electronic and thermal Energies= 0.139491 Sum of electronic and thermal Enthalpies= 0.140435 Sum of electronic and thermal Free Energies= 0.107197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.918 15.695 69.956 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.860 Vibrational 55.141 9.734 8.211 Vibration 1 0.596 1.976 4.666 Vibration 2 0.695 1.665 1.393 Vibration 3 0.837 1.294 0.709 Vibration 4 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.135759D-26 -26.867230 -61.864084 Total V=0 0.416711D+13 12.619835 29.058244 Vib (Bot) 0.237721D-38 -38.623933 -88.934891 Vib (Bot) 1 0.382760D+01 0.582927 1.342239 Vib (Bot) 2 0.623344D+00 -0.205272 -0.472656 Vib (Bot) 3 0.348179D+00 -0.458198 -1.055039 Vib (Bot) 4 0.253171D+00 -0.596586 -1.373691 Vib (V=0) 0.729680D+01 0.863133 1.987436 Vib (V=0) 1 0.436012D+01 0.639499 1.472501 Vib (V=0) 2 0.129910D+01 0.113642 0.261670 Vib (V=0) 3 0.110929D+01 0.045043 0.103716 Vib (V=0) 4 0.106044D+01 0.025487 0.058686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365671D+05 4.563091 10.506904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000078 0.000001030 -0.000001957 2 1 0.000000491 -0.000000159 0.000001878 3 6 0.000001052 -0.000000161 -0.000000255 4 1 -0.000000257 -0.000000518 0.000000512 5 1 -0.000001208 0.000000067 -0.000000218 6 6 0.000000010 -0.000000995 -0.000001736 7 1 -0.000000424 0.000000130 0.000001743 8 6 -0.000001141 0.000000184 -0.000000174 9 1 0.000000328 0.000000500 0.000000441 10 1 0.000001226 -0.000000077 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000870 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001918 RMS 0.000000736 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00040 0.01998 0.02176 0.02722 0.02805 Eigenvalues --- 0.04942 0.04995 0.09815 0.09992 0.11314 Eigenvalues --- 0.11626 0.12273 0.12500 0.15963 0.19626 Eigenvalues --- 0.35400 0.35417 0.35923 0.35956 0.37608 Eigenvalues --- 0.37615 0.52593 0.81960 0.84158 Angle between quadratic step and forces= 74.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074832 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08831 0.00000 0.00000 0.00001 0.00001 2.08832 R2 2.52263 0.00000 0.00000 0.00000 0.00000 2.52264 R3 2.73993 0.00000 0.00000 -0.00001 -0.00001 2.73992 R4 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R5 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R6 2.08831 0.00000 0.00000 0.00001 0.00001 2.08832 R7 2.52263 0.00000 0.00000 0.00000 0.00000 2.52264 R8 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R9 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 A1 2.09438 0.00000 0.00000 -0.00003 -0.00003 2.09435 A2 1.99971 0.00000 0.00000 -0.00001 -0.00001 1.99970 A3 2.18907 0.00000 0.00000 0.00004 0.00004 2.18911 A4 2.14730 0.00000 0.00000 0.00002 0.00002 2.14731 A5 2.12869 0.00000 0.00000 -0.00001 -0.00001 2.12868 A6 2.00719 0.00000 0.00000 -0.00001 -0.00001 2.00718 A7 1.99971 0.00000 0.00000 -0.00001 -0.00001 1.99970 A8 2.18907 0.00000 0.00000 0.00004 0.00004 2.18911 A9 2.09438 0.00000 0.00000 -0.00003 -0.00003 2.09435 A10 2.14730 0.00000 0.00000 0.00001 0.00001 2.14731 A11 2.12869 0.00000 0.00000 -0.00001 -0.00001 2.12868 A12 2.00719 0.00000 0.00000 -0.00001 -0.00001 2.00718 D1 -3.13273 0.00000 0.00000 -0.00005 -0.00005 -3.13278 D2 0.00457 0.00000 0.00000 -0.00002 -0.00002 0.00454 D3 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13799 0.00000 0.00000 0.00002 0.00002 3.13801 D5 0.23031 0.00000 0.00000 -0.00134 -0.00134 0.22897 D6 -2.90350 0.00000 0.00000 -0.00138 -0.00138 -2.90488 D7 -2.90350 0.00000 0.00000 -0.00138 -0.00138 -2.90488 D8 0.24587 0.00000 0.00000 -0.00143 -0.00143 0.24444 D9 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D10 3.13799 0.00000 0.00000 0.00002 0.00002 3.13801 D11 -3.13273 0.00000 0.00000 -0.00005 -0.00005 -3.13278 D12 0.00457 0.00000 0.00000 -0.00002 -0.00002 0.00454 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002148 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-1.588731D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1051 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3349 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4499 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0977 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1051 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9991 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.5748 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.4246 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.0312 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.965 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.0034 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.5748 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.4246 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9991 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0312 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9649 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.0034 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.4921 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.2616 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.04 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 179.7936 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 13.196 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -166.3585 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -166.3585 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 14.0871 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.04 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.7937 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4921 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.2616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-119|Freq|RAM1|ZDO|C4H6|YLL113|09-Dec-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||cisbu tadiene_opt_AM1||0,1|C,-1.9050504801,2.4572995651,-0.0671574292|H,-1.4 499039023,2.3198247837,0.9304184423|C,-1.1275620408,2.5531354754,-1.14 80545508|H,-1.5258254799,2.6982387319,-2.1606573712|H,-0.0333064988,2. 495467379,-1.0837377309|C,-3.3532661164,2.5272814815,-0.0647357841|H,- 3.805069156,2.6648525722,0.9343458602|C,-4.1343706676,2.4313419938,-1. 1430133891|H,-3.7395019085,2.2861412253,-2.1569306643|H,-5.2284046594, 2.4890169921,-1.0750367929||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 87853|RMSD=8.947e-010|RMSF=8.702e-007|ZeroPoint=0.0858476|Thermal=0.09 07052|Dipole=-0.0000233,-0.0000005,-0.0139044|DipoleDeriv=0.0095285,-0 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,0.00008406,0.00000015,0.00036055,0.00006190,-0.00001905,-0.00067816,- 0.00011631,-0.00220147,0.00572749,-0.00009940,-0.00029132,-0.00382885, 0.00043730,0.01500678,-0.04267676,-0.00061877,0.00427940,0.00826420,-0 .00215169,-0.01712704,0.02383074,-0.00122941,-0.00144841,-0.00235667,- 0.00055111,0.00009761,0.00006585,0.00009998,0.00009244,-0.00003770,-0. 00009496,-0.00009249,-0.00005804,0.00004861,0.00011645,0.00007276,-0.0 3079538,0.00034732,-0.00192819,-0.00064539,0.00049106,-0.00020212,0.02 228406,-0.00079008,-0.04058845,0.02555094,-0.00290434,-0.00532879,-0.0 1466730,0.00409052,0.05036127||0.00000008,-0.00000103,0.00000196,-0.00 000049,0.00000016,-0.00000188,-0.00000105,0.00000016,0.00000026,0.0000 0026,0.00000052,-0.00000051,0.00000121,-0.00000007,0.00000022,-0.00000 001,0.00000099,0.00000174,0.00000042,-0.00000013,-0.00000174,0.0000011 4,-0.00000018,0.00000017,-0.00000033,-0.00000050,-0.00000044,-0.000001 23,0.00000008,0.00000023|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 16:35:33 2015.