Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6724. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=calcfc pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------- 1/10=4,14=-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=3900000,71=2,75=-5,140=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=4,14=-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=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15103 3.23311 -1.11542 H -0.65559 3.20042 -2.06324 H -2.22016 3.2378 -1.07253 C -0.42907 3.2686 0.03092 H -0.9245 3.3013 0.97874 C 1.10968 3.26185 -0.03081 H 1.67971 3.28987 0.87428 C 1.7443 3.22055 -1.22752 H 1.17966 3.1924 -2.13598 H 2.81367 3.21607 -1.26405 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) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 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) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 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(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 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 -1.151026 3.233115 -1.115418 2 1 0 -0.655590 3.200422 -2.063244 3 1 0 -2.220156 3.237805 -1.072533 4 6 0 -0.429065 3.268602 0.030916 5 1 0 -0.924501 3.301295 0.978742 6 6 0 1.109683 3.261853 -0.030805 7 1 0 1.679708 3.289872 0.874284 8 6 0 1.744298 3.220547 -1.227519 9 1 0 1.179664 3.192401 -2.135977 10 1 0 2.813665 3.216066 -1.264053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 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 2.421528 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 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 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 70.7616648872 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=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.557003687857E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0043 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=2.28D-02 Max=9.26D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.27D-03 Max=1.88D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.14D-04 Max=2.04D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.95D-05 Max=2.20D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=9.71D-06 Max=5.17D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.18D-06 Max=5.34D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 24 RMS=1.76D-07 Max=6.79D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=2.26D-08 Max=6.81D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=9.60D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.03000 -0.93484 -0.79729 -0.67850 -0.62892 Alpha occ. eigenvalues -- -0.54410 -0.52098 -0.46273 -0.44578 -0.42800 Alpha occ. eigenvalues -- -0.35265 Alpha virt. eigenvalues -- 0.01115 0.06532 0.14709 0.19007 0.20946 Alpha virt. eigenvalues -- 0.21591 0.21829 0.22638 0.23492 0.23698 Alpha virt. eigenvalues -- 0.24982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331839 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845607 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850461 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108900 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862645 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109187 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 0.863009 0.000000 0.000000 0.000000 8 C 0.000000 4.332246 0.000000 0.000000 9 H 0.000000 0.000000 0.845753 0.000000 10 H 0.000000 0.000000 0.000000 0.850352 Mulliken charges: 1 1 C -0.331839 2 H 0.154393 3 H 0.149539 4 C -0.108900 5 H 0.137355 6 C -0.109187 7 H 0.136991 8 C -0.332246 9 H 0.154247 10 H 0.149648 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027907 4 C 0.028455 6 C 0.027804 8 C -0.028352 APT charges: 1 1 C -0.331839 2 H 0.154393 3 H 0.149539 4 C -0.108900 5 H 0.137355 6 C -0.109187 7 H 0.136991 8 C -0.332246 9 H 0.154247 10 H 0.149648 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027907 4 C 0.028455 6 C 0.027804 8 C -0.028352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1069 Y= 0.0857 Z= 0.0000 Tot= 0.1370 N-N= 7.076166488723D+01 E-N=-1.146701006732D+02 KE=-1.309425357018D+01 Symmetry A' KE=-1.163314801417D+01 Symmetry A" KE=-1.461105556009D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 32.140 -2.116 31.199 0.000 0.000 4.379 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 0.015141251 0.001028309 0.032678130 2 1 -0.004527823 -0.000268091 -0.008573668 3 1 -0.004482403 -0.000198241 -0.006445603 4 6 0.033198102 -0.001047029 -0.028739069 5 1 0.004298127 0.000281427 0.008957732 6 6 -0.034526388 -0.000725963 -0.025293137 7 1 -0.003698917 0.000328741 0.009650481 8 6 -0.013225827 0.001138748 0.033390470 9 1 0.003859280 -0.000304001 -0.008883323 10 1 0.003964597 -0.000233899 -0.006742013 ------------------------------------------------------------------- Cartesian Forces: Max 0.034526388 RMS 0.015129887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043677741 RMS 0.010861839 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 --- -0.00205 0.01846 0.01937 0.02760 0.02802 Eigenvalues --- 0.05312 0.05331 0.08551 0.08574 0.09616 Eigenvalues --- 0.10568 0.11352 0.12045 0.14895 0.19593 Eigenvalues --- 0.27507 0.27586 0.28155 0.28234 0.28679 Eigenvalues --- 0.29472 0.37306 0.70293 0.72387 RFO step: Lambda=-1.66551902D-02 EMin=-2.04864289D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.14715749 RMS(Int)= 0.05970138 Iteration 2 RMS(Cart)= 0.09512291 RMS(Int)= 0.00388492 Iteration 3 RMS(Cart)= 0.00550334 RMS(Int)= 0.00022846 Iteration 4 RMS(Cart)= 0.00001099 RMS(Int)= 0.00022839 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022839 ClnCor: largest displacement from symmetrization is 5.95D-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 0.00551 0.00000 0.01792 0.01792 2.03992 R2 2.02201 0.00422 0.00000 0.01718 0.01718 2.03919 R3 2.56096 -0.01822 0.00000 -0.03457 -0.03457 2.52638 R4 2.02201 0.00595 0.00000 0.04016 0.04016 2.06217 R5 2.91018 -0.04368 0.00000 -0.15711 -0.15711 2.75307 R6 2.02201 0.00620 0.00000 0.04032 0.04032 2.06232 R7 2.56096 -0.01824 0.00000 -0.03462 -0.03462 2.52634 R8 2.02201 0.00551 0.00000 0.01789 0.01789 2.03990 R9 2.02201 0.00419 0.00000 0.01720 0.01720 2.03921 A1 2.09241 -0.00985 0.00000 -0.09569 -0.09569 1.99672 A2 2.09836 0.00630 0.00000 0.04784 0.04784 2.14620 A3 2.09241 0.00355 0.00000 0.04785 0.04785 2.14026 A4 2.09836 0.00084 0.00000 0.00645 0.00634 2.10470 A5 2.09241 0.01441 0.00000 0.07733 0.07723 2.16965 A6 2.09241 -0.01525 0.00000 -0.08378 -0.08386 2.00855 A7 2.09241 -0.01510 0.00000 -0.08388 -0.08397 2.00844 A8 2.09836 0.01348 0.00000 0.07246 0.07236 2.17072 A9 2.09241 0.00163 0.00000 0.01143 0.01132 2.10374 A10 2.09836 0.00629 0.00000 0.04814 0.04814 2.14650 A11 2.09241 0.00353 0.00000 0.04771 0.04771 2.14012 A12 2.09241 -0.00982 0.00000 -0.09585 -0.09585 1.99656 D1 3.14159 0.00000 0.00000 0.02447 0.02478 -3.11682 D2 0.00000 0.00000 0.00000 -0.00203 -0.00233 -0.00233 D3 0.00000 0.00000 0.00000 0.02287 0.02317 0.02317 D4 3.14159 0.00000 0.00000 -0.00363 -0.00393 3.13766 D5 3.14159 0.00000 0.00000 0.36891 0.36893 -2.77266 D6 0.00000 0.00000 0.00000 0.39531 0.39465 0.39465 D7 0.00000 0.00000 0.00000 0.34251 0.34317 0.34317 D8 3.14159 0.00000 0.00000 0.36890 0.36888 -2.77271 D9 0.00000 0.00000 0.00000 -0.00175 -0.00208 -0.00208 D10 3.14159 0.00000 0.00000 -0.00333 -0.00365 3.13794 D11 3.14159 0.00000 0.00000 0.02464 0.02496 -3.11663 D12 0.00000 0.00000 0.00000 0.02306 0.02339 0.02339 Item Value Threshold Converged? Maximum Force 0.043678 0.000450 NO RMS Force 0.010862 0.000300 NO Maximum Displacement 0.593386 0.001800 NO RMS Displacement 0.232557 0.001200 NO Predicted change in Energy=-9.591406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197311 3.148873 -1.080461 2 1 0 -0.837901 2.886416 -2.063933 3 1 0 -2.269184 3.251839 -1.010289 4 6 0 -0.385661 3.330342 -0.033748 5 1 0 -0.792835 3.572616 0.949279 6 6 0 1.064089 3.196309 -0.085787 7 1 0 1.546892 3.017557 0.876482 8 6 0 1.792747 3.306836 -1.201177 9 1 0 1.358781 3.505709 -2.169358 10 1 0 2.867065 3.205482 -1.206615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079480 0.000000 3 H 1.079091 1.814462 0.000000 4 C 1.336904 2.126791 2.123076 0.000000 5 H 2.112582 3.090688 2.474350 1.091252 0.000000 6 C 2.470942 2.761641 3.459551 1.456862 2.158966 7 H 3.373057 3.788202 4.263476 2.158961 2.405766 8 C 2.996660 2.800251 4.066785 2.471620 3.373475 9 H 2.801185 2.284743 3.817070 2.763089 3.789436 10 H 4.066727 3.816224 5.140209 3.459976 4.263512 6 7 8 9 10 6 C 0.000000 7 H 1.091335 0.000000 8 C 1.336882 2.112059 0.000000 9 H 2.126932 3.090440 1.079468 0.000000 10 H 2.122984 2.473351 1.079102 1.814368 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 -1.497089 -0.507274 0.057132 2 1 0 -1.103264 -1.484157 0.293519 3 1 0 -2.569269 -0.475323 -0.060537 4 6 0 -0.724543 0.575459 -0.077686 5 1 0 -1.166367 1.549388 -0.294676 6 6 0 0.724018 0.575232 0.077615 7 1 0 1.166051 1.549105 0.294848 8 6 0 1.497392 -0.506892 -0.057118 9 1 0 1.104680 -1.484120 -0.293874 10 1 0 2.569501 -0.474045 0.061060 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7008664 5.9125462 4.6478875 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 70.8477516698 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.902885 -0.001070 0.002322 0.429875 Ang= -50.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469388882851E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.000640452 0.000838702 0.002453348 2 1 -0.001291980 -0.000176689 -0.001188095 3 1 -0.000544313 -0.000414830 -0.001110010 4 6 -0.008562550 -0.001319879 -0.001304876 5 1 -0.000357937 0.001134735 0.001477775 6 6 0.008546987 0.001202895 -0.001890331 7 1 0.000435375 -0.001040455 0.001538147 8 6 -0.000501165 -0.000661415 0.002480354 9 1 0.001177392 0.000092400 -0.001284192 10 1 0.000457739 0.000344536 -0.001172120 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562550 RMS 0.002487319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010084369 RMS 0.002065631 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= -8.76D-03 DEPred=-9.59D-03 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 7.95D-01 DXNew= 5.0454D-01 2.3860D+00 Trust test= 9.13D-01 RLast= 7.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00227 0.01846 0.01937 0.02759 0.02800 Eigenvalues --- 0.05312 0.05330 0.08220 0.08574 0.09519 Eigenvalues --- 0.10566 0.11369 0.12045 0.14895 0.20283 Eigenvalues --- 0.27390 0.27586 0.28028 0.28234 0.28679 Eigenvalues --- 0.30112 0.39473 0.70293 0.73506 RFO step: Lambda=-2.41269909D-03 EMin=-2.27482759D-03 I= 1 Eig= -2.27D-03 Dot1= -3.06D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.06D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.15D-04. Quartic linear search produced a step of 0.00599. Iteration 1 RMS(Cart)= 0.11051853 RMS(Int)= 0.03619867 Iteration 2 RMS(Cart)= 0.05794243 RMS(Int)= 0.00132512 Iteration 3 RMS(Cart)= 0.00196579 RMS(Int)= 0.00003062 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00003061 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03992 0.00070 0.00011 -0.00093 -0.00083 2.03910 R2 2.03919 0.00043 0.00010 -0.00090 -0.00080 2.03839 R3 2.52638 0.00057 -0.00021 0.00182 0.00162 2.52800 R4 2.06217 0.00172 0.00024 -0.00197 -0.00173 2.06044 R5 2.75307 0.01008 -0.00094 0.00490 0.00396 2.75703 R6 2.06232 0.00172 0.00024 -0.00197 -0.00173 2.06059 R7 2.52634 0.00058 -0.00021 0.00182 0.00161 2.52796 R8 2.03990 0.00070 0.00011 -0.00093 -0.00083 2.03907 R9 2.03921 0.00043 0.00010 -0.00090 -0.00080 2.03841 A1 1.99672 -0.00193 -0.00057 0.00478 0.00420 2.00093 A2 2.14620 0.00138 0.00029 -0.00255 -0.00227 2.14393 A3 2.14026 0.00055 0.00029 -0.00223 -0.00194 2.13833 A4 2.10470 -0.00102 0.00004 -0.00082 -0.00085 2.10385 A5 2.16965 0.00254 0.00046 -0.00371 -0.00332 2.16633 A6 2.00855 -0.00152 -0.00050 0.00404 0.00347 2.01202 A7 2.00844 -0.00149 -0.00050 0.00404 0.00346 2.01191 A8 2.17072 0.00239 0.00043 -0.00345 -0.00309 2.16763 A9 2.10374 -0.00090 0.00007 -0.00107 -0.00107 2.10267 A10 2.14650 0.00135 0.00029 -0.00255 -0.00226 2.14423 A11 2.14012 0.00057 0.00029 -0.00222 -0.00194 2.13818 A12 1.99656 -0.00191 -0.00057 0.00478 0.00420 2.00077 D1 -3.11682 -0.00017 0.00015 0.02061 0.02075 -3.09607 D2 -0.00233 0.00017 -0.00001 -0.00213 -0.00213 -0.00447 D3 0.02317 -0.00033 0.00014 0.01963 0.01976 0.04293 D4 3.13766 0.00001 -0.00002 -0.00312 -0.00313 3.13453 D5 -2.77266 0.00030 0.00221 0.29886 0.30107 -2.47159 D6 0.39465 -0.00003 0.00236 0.32050 0.32289 0.71753 D7 0.34317 0.00063 0.00205 0.27719 0.27922 0.62239 D8 -2.77271 0.00030 0.00221 0.29883 0.30103 -2.47168 D9 -0.00208 0.00017 -0.00001 -0.00191 -0.00192 -0.00399 D10 3.13794 0.00000 -0.00002 -0.00288 -0.00289 3.13505 D11 -3.11663 -0.00017 0.00015 0.02077 0.02091 -3.09572 D12 0.02339 -0.00034 0.00014 0.01981 0.01994 0.04333 Item Value Threshold Converged? Maximum Force 0.010084 0.000450 NO RMS Force 0.002066 0.000300 NO Maximum Displacement 0.461989 0.001800 NO RMS Displacement 0.166373 0.001200 NO Predicted change in Energy=-7.285957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224371 3.085211 -1.060749 2 1 0 -0.899620 2.646263 -1.991445 3 1 0 -2.285796 3.265615 -0.994711 4 6 0 -0.381384 3.380781 -0.064951 5 1 0 -0.755486 3.784574 0.876235 6 6 0 1.057439 3.144137 -0.113298 7 1 0 1.504505 2.801413 0.820341 8 6 0 1.821101 3.371573 -1.187837 9 1 0 1.425531 3.750183 -2.117613 10 1 0 2.884762 3.192227 -1.191578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079043 0.000000 3 H 1.078669 1.816193 0.000000 4 C 1.337760 2.125902 2.122380 0.000000 5 H 2.112077 3.088708 2.472166 1.090336 0.000000 6 C 2.471395 2.757787 3.459604 1.458955 2.162414 7 H 3.326531 3.702706 4.228035 2.162404 2.465216 8 C 3.061545 2.928170 4.112800 2.472225 3.327126 9 H 2.929357 2.576992 3.907641 2.759497 3.704207 10 H 4.112608 3.906329 5.174824 3.460137 4.228254 6 7 8 9 10 6 C 0.000000 7 H 1.090418 0.000000 8 C 1.337736 2.111420 0.000000 9 H 2.126044 3.088362 1.079030 0.000000 10 H 2.122288 2.470964 1.078681 1.816097 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527560 -0.486493 0.096214 2 1 0 -1.179736 -1.417811 0.515737 3 1 0 -2.584709 -0.455747 -0.115961 4 6 0 -0.716129 0.550384 -0.140570 5 1 0 -1.114741 1.489113 -0.526226 6 6 0 0.715506 0.550084 0.140449 7 1 0 1.114327 1.488594 0.526651 8 6 0 1.527932 -0.486014 -0.096204 9 1 0 1.181494 -1.417493 -0.516483 10 1 0 2.584870 -0.454422 0.116952 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3404424 5.6839932 4.6380406 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 70.7157869695 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000019 0.002660 -0.000015 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.467771630085E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 0.003346557 0.001949133 0.003662085 2 1 -0.001087467 0.000022942 -0.001373330 3 1 -0.000765452 -0.000784209 -0.001146204 4 6 -0.009602279 -0.003407527 -0.002594790 5 1 0.000388772 0.002138500 0.001686765 6 6 0.009504367 0.003186512 -0.003379864 7 1 -0.000299105 -0.002033743 0.001881215 8 6 -0.003119450 -0.001664014 0.003952605 9 1 0.000958833 -0.000121101 -0.001441814 10 1 0.000675224 0.000713506 -0.001246667 ------------------------------------------------------------------- Cartesian Forces: Max 0.009602279 RMS 0.003190823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007607951 RMS 0.001729531 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.01846 0.02109 0.02759 0.02960 Eigenvalues --- 0.05330 0.05372 0.08301 0.08574 0.09916 Eigenvalues --- 0.10561 0.11380 0.12045 0.14895 0.20461 Eigenvalues --- 0.27449 0.27586 0.28101 0.28234 0.28679 Eigenvalues --- 0.30456 0.41612 0.70292 0.79399 RFO step: Lambda=-6.52422348D-04 EMin= 7.52550340D-04 Quartic linear search produced a step of -0.12292. Iteration 1 RMS(Cart)= 0.01798543 RMS(Int)= 0.00027308 Iteration 2 RMS(Cart)= 0.00030333 RMS(Int)= 0.00008863 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03910 0.00085 0.00010 0.00364 0.00374 2.04284 R2 2.03839 0.00055 0.00010 0.00293 0.00303 2.04142 R3 2.52800 -0.00205 -0.00020 -0.00871 -0.00890 2.51910 R4 2.06044 0.00211 0.00021 0.00579 0.00600 2.06644 R5 2.75703 0.00761 -0.00049 0.02982 0.02933 2.78636 R6 2.06059 0.00213 0.00021 0.00566 0.00588 2.06647 R7 2.52796 -0.00205 -0.00020 -0.00867 -0.00887 2.51909 R8 2.03907 0.00085 0.00010 0.00365 0.00375 2.04283 R9 2.03841 0.00055 0.00010 0.00292 0.00302 2.04143 A1 2.00093 -0.00198 -0.00052 -0.02511 -0.02563 1.97530 A2 2.14393 0.00103 0.00028 0.01208 0.01236 2.15629 A3 2.13833 0.00095 0.00024 0.01301 0.01325 2.15157 A4 2.10385 0.00079 0.00010 0.01577 0.01579 2.11964 A5 2.16633 0.00055 0.00041 0.00055 0.00087 2.16719 A6 2.01202 -0.00131 -0.00043 -0.01534 -0.01586 1.99616 A7 2.01191 -0.00128 -0.00043 -0.01529 -0.01581 1.99610 A8 2.16763 0.00037 0.00038 -0.00054 -0.00025 2.16738 A9 2.10267 0.00094 0.00013 0.01681 0.01685 2.11952 A10 2.14423 0.00101 0.00028 0.01191 0.01218 2.15642 A11 2.13818 0.00096 0.00024 0.01309 0.01332 2.15151 A12 2.00077 -0.00197 -0.00052 -0.02501 -0.02553 1.97524 D1 -3.09607 -0.00081 -0.00255 -0.02333 -0.02599 -3.12206 D2 -0.00447 0.00012 0.00026 0.00116 0.00153 -0.00294 D3 0.04293 -0.00079 -0.00243 -0.02877 -0.03131 0.01162 D4 3.13453 0.00014 0.00038 -0.00428 -0.00378 3.13075 D5 -2.47159 0.00004 -0.03701 0.06714 0.03013 -2.44146 D6 0.71753 -0.00089 -0.03969 0.04295 0.00350 0.72103 D7 0.62239 0.00098 -0.03432 0.09126 0.05670 0.67909 D8 -2.47168 0.00004 -0.03700 0.06707 0.03007 -2.44161 D9 -0.00399 0.00011 0.00024 0.00102 0.00137 -0.00263 D10 3.13505 0.00013 0.00036 -0.00446 -0.00399 3.13106 D11 -3.09572 -0.00081 -0.00257 -0.02351 -0.02619 -3.12191 D12 0.04333 -0.00079 -0.00245 -0.02899 -0.03155 0.01177 Item Value Threshold Converged? Maximum Force 0.007608 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.049176 0.001800 NO RMS Displacement 0.018008 0.001200 NO Predicted change in Energy=-3.348466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229288 3.082704 -1.055371 2 1 0 -0.916720 2.640773 -1.991110 3 1 0 -2.294630 3.253089 -1.000536 4 6 0 -0.389004 3.380387 -0.064249 5 1 0 -0.745241 3.810557 0.875865 6 6 0 1.065641 3.144303 -0.112736 7 1 0 1.494301 2.775390 0.823191 8 6 0 1.826458 3.374441 -1.182877 9 1 0 1.441926 3.755371 -2.118625 10 1 0 2.893237 3.204963 -1.199158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081023 0.000000 3 H 1.080273 1.804108 0.000000 4 C 1.333048 2.130331 2.127028 0.000000 5 H 2.119846 3.101185 2.496449 1.093510 0.000000 6 C 2.481745 2.776974 3.477275 1.474476 2.168069 7 H 3.322856 3.708292 4.232041 2.168042 2.467771 8 C 3.072289 2.952378 4.126905 2.481862 3.322989 9 H 2.952689 2.611857 3.932462 2.777297 3.708600 10 H 4.126844 3.932082 5.191891 3.477341 4.232138 6 7 8 9 10 6 C 0.000000 7 H 1.093529 0.000000 8 C 1.333045 2.119787 0.000000 9 H 2.130395 3.101191 1.081017 0.000000 10 H 2.126993 2.496287 1.080280 1.804072 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533100 -0.483059 0.096211 2 1 0 -1.198193 -1.419992 0.518827 3 1 0 -2.593685 -0.463824 -0.108189 4 6 0 -0.723546 0.548947 -0.141703 5 1 0 -1.102619 1.488179 -0.553906 6 6 0 0.723448 0.548922 0.141651 7 1 0 1.102468 1.488127 0.554014 8 6 0 1.533158 -0.482972 -0.096197 9 1 0 1.198589 -1.419903 -0.519071 10 1 0 2.593680 -0.463617 0.108556 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3539928 5.6298403 4.6084531 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 70.6095521285 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000414 0.000074 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464764465604E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0035 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 -0.000393417 -0.000074805 -0.000436113 2 1 0.000111171 0.000096802 -0.000083445 3 1 0.000020391 -0.000037375 0.000097761 4 6 0.002931801 -0.000970583 0.000480437 5 1 0.000143129 0.000347708 -0.000154455 6 6 -0.002877481 0.001002928 0.000657143 7 1 -0.000157716 -0.000356415 -0.000120807 8 6 0.000360062 0.000048516 -0.000472420 9 1 -0.000125999 -0.000105682 -0.000065238 10 1 -0.000011941 0.000048907 0.000097136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002931801 RMS 0.000828789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880585 RMS 0.000525113 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.01D-04 DEPred=-3.35D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3601D-01 Trust test= 8.98D-01 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.01846 0.02009 0.02758 0.02811 Eigenvalues --- 0.05330 0.05349 0.08399 0.08574 0.10222 Eigenvalues --- 0.10567 0.11398 0.12045 0.14894 0.20884 Eigenvalues --- 0.27400 0.27586 0.28228 0.28235 0.28679 Eigenvalues --- 0.31526 0.46378 0.70293 0.79460 RFO step: Lambda=-4.02996658D-05 EMin= 7.43381682D-04 Quartic linear search produced a step of -0.07907. Iteration 1 RMS(Cart)= 0.03141443 RMS(Int)= 0.00041079 Iteration 2 RMS(Cart)= 0.00055853 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04284 0.00006 -0.00030 0.00054 0.00024 2.04308 R2 2.04142 -0.00002 -0.00024 0.00003 -0.00021 2.04121 R3 2.51910 0.00048 0.00070 0.00035 0.00105 2.52015 R4 2.06644 -0.00004 -0.00047 0.00115 0.00067 2.06711 R5 2.78636 -0.00288 -0.00232 -0.00460 -0.00692 2.77944 R6 2.06647 -0.00004 -0.00046 0.00110 0.00064 2.06711 R7 2.51909 0.00048 0.00070 0.00036 0.00106 2.52015 R8 2.04283 0.00006 -0.00030 0.00055 0.00025 2.04308 R9 2.04143 -0.00002 -0.00024 0.00002 -0.00022 2.04121 A1 1.97530 0.00011 0.00203 -0.00115 0.00088 1.97618 A2 2.15629 -0.00005 -0.00098 0.00030 -0.00068 2.15561 A3 2.15157 -0.00005 -0.00105 0.00084 -0.00021 2.15136 A4 2.11964 0.00009 -0.00125 0.00062 -0.00063 2.11901 A5 2.16719 0.00000 -0.00007 0.00055 0.00048 2.16768 A6 1.99616 -0.00008 0.00125 -0.00101 0.00024 1.99640 A7 1.99610 -0.00008 0.00125 -0.00097 0.00028 1.99638 A8 2.16738 -0.00003 0.00002 0.00028 0.00030 2.16768 A9 2.11952 0.00011 -0.00133 0.00084 -0.00049 2.11903 A10 2.15642 -0.00007 -0.00096 0.00017 -0.00079 2.15563 A11 2.15151 -0.00005 -0.00105 0.00090 -0.00015 2.15136 A12 1.97524 0.00011 0.00202 -0.00108 0.00094 1.97617 D1 -3.12206 -0.00022 0.00206 -0.01021 -0.00814 -3.13020 D2 -0.00294 -0.00001 -0.00012 -0.00117 -0.00130 -0.00424 D3 0.01162 -0.00017 0.00248 -0.01143 -0.00895 0.00268 D4 3.13075 0.00005 0.00030 -0.00240 -0.00211 3.12864 D5 -2.44146 0.00006 -0.00238 0.06353 0.06114 -2.38031 D6 0.72103 -0.00014 -0.00028 0.05513 0.05483 0.77586 D7 0.67909 0.00026 -0.00448 0.07200 0.06754 0.74663 D8 -2.44161 0.00006 -0.00238 0.06361 0.06123 -2.38038 D9 -0.00263 -0.00001 -0.00011 -0.00140 -0.00152 -0.00414 D10 3.13106 0.00004 0.00032 -0.00263 -0.00232 3.12873 D11 -3.12191 -0.00022 0.00207 -0.01034 -0.00826 -3.13017 D12 0.01177 -0.00017 0.00249 -0.01158 -0.00907 0.00270 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.081927 0.001800 NO RMS Displacement 0.031467 0.001200 NO Predicted change in Energy=-2.339595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234300 3.071161 -1.050328 2 1 0 -0.929612 2.601725 -1.975360 3 1 0 -2.297757 3.251959 -0.994484 4 6 0 -0.386118 3.387548 -0.071049 5 1 0 -0.733615 3.852704 0.856001 6 6 0 1.062350 3.136626 -0.118732 7 1 0 1.481316 2.732035 0.807183 8 6 0 1.831838 3.386281 -1.178949 9 1 0 1.455699 3.795188 -2.106419 10 1 0 2.896878 3.206750 -1.193468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081152 0.000000 3 H 1.080161 1.804645 0.000000 4 C 1.333605 2.130565 2.127318 0.000000 5 H 2.120279 3.101607 2.496343 1.093867 0.000000 6 C 2.479266 2.775086 3.474272 1.470815 2.165263 7 H 3.307555 3.684033 4.218734 2.165247 2.482781 8 C 3.084971 2.979162 4.135895 2.479269 3.307586 9 H 2.979201 2.670438 3.952206 2.775103 3.684066 10 H 4.135880 3.952143 5.198642 3.474273 4.218775 6 7 8 9 10 6 C 0.000000 7 H 1.093867 0.000000 8 C 1.333604 2.120289 0.000000 9 H 2.130570 3.101617 1.081151 0.000000 10 H 2.127315 2.496353 1.080163 1.804643 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539123 -0.477891 0.101751 2 1 0 -1.215192 -1.405334 0.553201 3 1 0 -2.596686 -0.457199 -0.117065 4 6 0 -0.719574 0.543164 -0.151800 5 1 0 -1.086488 1.470832 -0.600521 6 6 0 0.719569 0.543170 0.151784 7 1 0 1.086443 1.470833 0.600549 8 6 0 1.539129 -0.477881 -0.101745 9 1 0 1.215237 -1.405305 -0.553259 10 1 0 2.596677 -0.457198 0.117155 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5215943 5.5904470 4.6134624 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 70.6023881153 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000909 0.000016 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464529529590E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0035 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 0.000146210 -0.000029287 0.000095200 2 1 0.000080857 0.000055585 0.000031230 3 1 0.000026258 0.000026683 0.000038887 4 6 -0.000123134 -0.000119375 -0.000144202 5 1 0.000077799 0.000038775 -0.000028016 6 6 0.000108072 0.000108105 -0.000162805 7 1 -0.000077608 -0.000039912 -0.000019662 8 6 -0.000136122 0.000036183 0.000105796 9 1 -0.000079119 -0.000054288 0.000040836 10 1 -0.000023213 -0.000022470 0.000042736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162805 RMS 0.000082868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295731 RMS 0.000102999 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.35D-05 DEPred=-2.34D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7255D-01 Trust test= 1.00D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00079 0.01846 0.01922 0.02757 0.02769 Eigenvalues --- 0.05287 0.05330 0.08463 0.08574 0.10275 Eigenvalues --- 0.10568 0.11387 0.12045 0.14894 0.21283 Eigenvalues --- 0.27411 0.27586 0.28227 0.28235 0.28679 Eigenvalues --- 0.31676 0.44990 0.70293 0.79557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.17860808D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03464 -0.03464 Iteration 1 RMS(Cart)= 0.00089972 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04308 -0.00003 0.00001 -0.00002 -0.00001 2.04307 R2 2.04121 -0.00002 -0.00001 -0.00007 -0.00008 2.04113 R3 2.52015 -0.00030 0.00004 -0.00031 -0.00027 2.51987 R4 2.06711 -0.00003 0.00002 -0.00014 -0.00012 2.06699 R5 2.77944 -0.00021 -0.00024 0.00008 -0.00016 2.77928 R6 2.06711 -0.00003 0.00002 -0.00014 -0.00012 2.06699 R7 2.52015 -0.00030 0.00004 -0.00031 -0.00027 2.51987 R8 2.04308 -0.00003 0.00001 -0.00001 -0.00001 2.04307 R9 2.04121 -0.00002 -0.00001 -0.00007 -0.00008 2.04113 A1 1.97618 0.00009 0.00003 0.00085 0.00088 1.97706 A2 2.15561 -0.00008 -0.00002 -0.00062 -0.00064 2.15497 A3 2.15136 -0.00001 -0.00001 -0.00023 -0.00023 2.15113 A4 2.11901 0.00014 -0.00002 0.00069 0.00067 2.11968 A5 2.16768 -0.00015 0.00002 -0.00024 -0.00023 2.16745 A6 1.99640 0.00001 0.00001 -0.00044 -0.00043 1.99597 A7 1.99638 0.00001 0.00001 -0.00042 -0.00041 1.99597 A8 2.16768 -0.00015 0.00001 -0.00024 -0.00023 2.16745 A9 2.11903 0.00014 -0.00002 0.00067 0.00065 2.11968 A10 2.15563 -0.00009 -0.00003 -0.00063 -0.00066 2.15496 A11 2.15136 -0.00001 -0.00001 -0.00022 -0.00022 2.15113 A12 1.97617 0.00009 0.00003 0.00086 0.00089 1.97706 D1 -3.13020 -0.00006 -0.00028 -0.00153 -0.00181 -3.13201 D2 -0.00424 -0.00002 -0.00005 -0.00053 -0.00058 -0.00482 D3 0.00268 -0.00001 -0.00031 -0.00073 -0.00104 0.00163 D4 3.12864 0.00003 -0.00007 0.00026 0.00019 3.12883 D5 -2.38031 0.00000 0.00212 -0.00119 0.00093 -2.37939 D6 0.77586 -0.00004 0.00190 -0.00207 -0.00017 0.77569 D7 0.74663 0.00003 0.00234 -0.00025 0.00209 0.74872 D8 -2.38038 0.00000 0.00212 -0.00113 0.00099 -2.37939 D9 -0.00414 -0.00002 -0.00005 -0.00063 -0.00068 -0.00482 D10 3.12873 0.00003 -0.00008 0.00017 0.00009 3.12883 D11 -3.13017 -0.00006 -0.00029 -0.00156 -0.00184 -3.13202 D12 0.00270 -0.00001 -0.00031 -0.00076 -0.00107 0.00163 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.002754 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-5.392038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233899 3.070989 -1.050335 2 1 0 -0.928183 2.602151 -1.975326 3 1 0 -2.297315 3.251811 -0.994551 4 6 0 -0.386087 3.387443 -0.070954 5 1 0 -0.733022 3.853487 0.855788 6 6 0 1.062326 3.136702 -0.118639 7 1 0 1.480737 2.731235 0.807070 8 6 0 1.831437 3.386456 -1.178925 9 1 0 1.454242 3.794718 -2.106247 10 1 0 2.896444 3.206985 -1.193487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081147 0.000000 3 H 1.080121 1.805131 0.000000 4 C 1.333460 2.130067 2.127021 0.000000 5 H 2.120491 3.101473 2.496554 1.093805 0.000000 6 C 2.478916 2.774015 3.473854 1.470730 2.164847 7 H 3.306756 3.682565 4.217880 2.164848 2.482449 8 C 3.084208 2.977397 4.135059 2.478914 3.306754 9 H 2.977388 2.667453 3.950291 2.774005 3.682557 10 H 4.135060 3.950300 5.197761 3.473854 4.217880 6 7 8 9 10 6 C 0.000000 7 H 1.093804 0.000000 8 C 1.333460 2.120491 0.000000 9 H 2.130063 3.101470 1.081148 0.000000 10 H 2.127023 2.496557 1.080121 1.805133 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538735 -0.477910 0.101892 2 1 0 -1.213776 -1.405252 0.552800 3 1 0 -2.596246 -0.457271 -0.116979 4 6 0 -0.719542 0.543226 -0.151722 5 1 0 -1.085831 1.470636 -0.601336 6 6 0 0.719544 0.543227 0.151721 7 1 0 1.085834 1.470635 0.601337 8 6 0 1.538734 -0.477912 -0.101892 9 1 0 1.213766 -1.405251 -0.552798 10 1 0 2.596246 -0.457278 0.116977 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5199675 5.5931202 4.6152980 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 70.6079828411 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000021 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464523399603E-01 A.U. after 8 cycles NFock= 7 Conv=0.60D-08 -V/T= 1.0035 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 0.000058207 -0.000015016 0.000003334 2 1 0.000007220 0.000007096 0.000012559 3 1 -0.000000225 0.000001944 -0.000004895 4 6 -0.000038167 0.000028353 -0.000018872 5 1 0.000006925 0.000002863 0.000006060 6 6 0.000036740 -0.000029885 -0.000020732 7 1 -0.000006435 -0.000002395 0.000007184 8 6 -0.000058282 0.000015451 0.000006828 9 1 -0.000005774 -0.000006139 0.000013266 10 1 -0.000000211 -0.000002271 -0.000004731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058282 RMS 0.000021095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090631 RMS 0.000030946 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.13D-07 DEPred=-5.39D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.48D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00077 0.01846 0.02028 0.02758 0.02801 Eigenvalues --- 0.05240 0.05330 0.08489 0.08574 0.10188 Eigenvalues --- 0.10568 0.11369 0.12045 0.14894 0.20866 Eigenvalues --- 0.27397 0.27586 0.28228 0.28235 0.28679 Eigenvalues --- 0.31351 0.43010 0.70293 0.73774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.40945248D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15977 -0.16062 0.00085 Iteration 1 RMS(Cart)= 0.00147614 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 -0.00001 0.00000 -0.00001 -0.00002 2.04306 R2 2.04113 0.00000 -0.00001 0.00000 -0.00002 2.04112 R3 2.51987 -0.00005 -0.00004 -0.00003 -0.00007 2.51980 R4 2.06699 0.00000 -0.00002 -0.00004 -0.00006 2.06694 R5 2.77928 -0.00003 -0.00002 0.00012 0.00010 2.77938 R6 2.06699 0.00000 -0.00002 -0.00004 -0.00006 2.06694 R7 2.51987 -0.00005 -0.00004 -0.00003 -0.00007 2.51980 R8 2.04307 -0.00001 0.00000 -0.00001 -0.00002 2.04306 R9 2.04113 0.00000 -0.00001 0.00000 -0.00002 2.04112 A1 1.97706 0.00000 0.00014 -0.00003 0.00011 1.97717 A2 2.15497 -0.00002 -0.00010 -0.00007 -0.00017 2.15480 A3 2.15113 0.00001 -0.00004 0.00009 0.00005 2.15119 A4 2.11968 0.00005 0.00011 0.00024 0.00035 2.12003 A5 2.16745 -0.00009 -0.00004 -0.00038 -0.00042 2.16703 A6 1.99597 0.00004 -0.00007 0.00015 0.00008 1.99605 A7 1.99597 0.00004 -0.00007 0.00014 0.00008 1.99605 A8 2.16745 -0.00009 -0.00004 -0.00038 -0.00042 2.16703 A9 2.11968 0.00005 0.00010 0.00024 0.00034 2.12003 A10 2.15496 -0.00002 -0.00011 -0.00006 -0.00017 2.15480 A11 2.15113 0.00001 -0.00004 0.00009 0.00005 2.15119 A12 1.97706 0.00000 0.00014 -0.00003 0.00011 1.97718 D1 -3.13201 0.00000 -0.00028 0.00017 -0.00011 -3.13212 D2 -0.00482 0.00000 -0.00009 0.00000 -0.00009 -0.00490 D3 0.00163 0.00000 -0.00016 0.00022 0.00006 0.00170 D4 3.12883 0.00000 0.00003 0.00005 0.00009 3.12891 D5 -2.37939 0.00000 0.00010 0.00265 0.00275 -2.37664 D6 0.77569 0.00000 -0.00007 0.00281 0.00274 0.77843 D7 0.74872 0.00000 0.00028 0.00250 0.00277 0.75149 D8 -2.37939 0.00000 0.00011 0.00265 0.00276 -2.37663 D9 -0.00482 0.00000 -0.00011 0.00001 -0.00009 -0.00491 D10 3.12883 0.00000 0.00002 0.00006 0.00008 3.12890 D11 -3.13202 0.00000 -0.00029 0.00018 -0.00011 -3.13212 D12 0.00163 0.00000 -0.00016 0.00023 0.00006 0.00169 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003850 0.001800 NO RMS Displacement 0.001476 0.001200 NO Predicted change in Energy=-6.514188D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233805 3.070483 -1.050129 2 1 0 -0.927972 2.600254 -1.974365 3 1 0 -2.297134 3.251923 -0.994867 4 6 0 -0.386034 3.387936 -0.071087 5 1 0 -0.732539 3.855480 0.855024 6 6 0 1.062263 3.136197 -0.118736 7 1 0 1.480205 2.729197 0.806478 8 6 0 1.831357 3.386975 -1.178745 9 1 0 1.454101 3.796672 -2.105400 10 1 0 2.896239 3.206860 -1.193778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080112 1.805185 0.000000 4 C 1.333422 2.129932 2.127011 0.000000 5 H 2.120636 3.101489 2.496865 1.093776 0.000000 6 C 2.478656 2.773379 3.473693 1.470784 2.164923 7 H 3.305951 3.680901 4.217390 2.164926 2.483366 8 C 3.084141 2.977555 4.134789 2.478654 3.305946 9 H 2.977547 2.668868 3.949911 2.773371 3.680892 10 H 4.134791 3.949921 5.197376 3.473692 4.217384 6 7 8 9 10 6 C 0.000000 7 H 1.093775 0.000000 8 C 1.333422 2.120634 0.000000 9 H 2.129929 3.101486 1.081140 0.000000 10 H 2.127012 2.496865 1.080112 1.805186 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538678 -0.477743 0.102237 2 1 0 -1.213733 -1.404371 0.554600 3 1 0 -2.596036 -0.457601 -0.117381 4 6 0 -0.719448 0.543085 -0.152297 5 1 0 -1.085179 1.469931 -0.603455 6 6 0 0.719450 0.543085 0.152299 7 1 0 1.085187 1.469930 0.603451 8 6 0 1.538677 -0.477745 -0.102238 9 1 0 1.213723 -1.404374 -0.554595 10 1 0 2.596036 -0.457606 0.117371 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5207544 5.5929628 4.6165104 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 70.6093211819 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\butadiene\butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464522595237E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-08 -V/T= 1.0035 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 0.000021856 -0.000002452 -0.000008033 2 1 -0.000004289 -0.000000540 0.000001076 3 1 -0.000004204 -0.000003096 -0.000006316 4 6 0.000005568 0.000016397 0.000006776 5 1 -0.000000992 0.000000766 0.000005659 6 6 -0.000004689 -0.000015826 0.000008080 7 1 0.000001110 -0.000000519 0.000005880 8 6 -0.000022752 0.000002038 -0.000006904 9 1 0.000004676 0.000000694 0.000000592 10 1 0.000003716 0.000002537 -0.000006809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022752 RMS 0.000008261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037148 RMS 0.000011950 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 4 5 6 7 DE= -8.04D-08 DEPred=-6.51D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.58D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 0 1 0 Eigenvalues --- 0.00089 0.01846 0.01990 0.02757 0.02770 Eigenvalues --- 0.05282 0.05330 0.08574 0.09071 0.10375 Eigenvalues --- 0.10567 0.11362 0.12045 0.14894 0.15221 Eigenvalues --- 0.27305 0.27586 0.28195 0.28234 0.28387 Eigenvalues --- 0.28679 0.40937 0.70292 0.76747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.05065899D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33818 -0.35444 0.01107 0.00519 Iteration 1 RMS(Cart)= 0.00041992 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 0.00000 -0.00001 0.00000 -0.00001 2.04305 R2 2.04112 0.00000 0.00000 0.00001 0.00001 2.04112 R3 2.51980 0.00000 -0.00002 0.00003 0.00001 2.51981 R4 2.06694 0.00001 -0.00002 0.00001 -0.00001 2.06693 R5 2.77938 -0.00002 0.00007 -0.00008 -0.00001 2.77937 R6 2.06694 0.00001 -0.00002 0.00001 -0.00001 2.06693 R7 2.51980 0.00000 -0.00002 0.00003 0.00001 2.51981 R8 2.04306 0.00000 -0.00001 0.00000 -0.00001 2.04305 R9 2.04112 0.00000 0.00000 0.00001 0.00001 2.04112 A1 1.97717 -0.00001 0.00002 -0.00010 -0.00008 1.97710 A2 2.15480 0.00000 -0.00004 0.00005 0.00001 2.15481 A3 2.15119 0.00001 0.00002 0.00004 0.00007 2.15125 A4 2.12003 0.00002 0.00011 0.00000 0.00011 2.12014 A5 2.16703 -0.00004 -0.00014 -0.00007 -0.00021 2.16682 A6 1.99605 0.00002 0.00003 0.00007 0.00010 1.99615 A7 1.99605 0.00002 0.00003 0.00007 0.00010 1.99615 A8 2.16703 -0.00004 -0.00014 -0.00007 -0.00021 2.16682 A9 2.12003 0.00002 0.00011 0.00000 0.00011 2.12014 A10 2.15480 0.00000 -0.00004 0.00005 0.00001 2.15481 A11 2.15119 0.00001 0.00002 0.00004 0.00006 2.15125 A12 1.97718 -0.00001 0.00002 -0.00010 -0.00008 1.97710 D1 -3.13212 0.00000 0.00003 -0.00003 0.00000 -3.13212 D2 -0.00490 0.00000 -0.00001 0.00004 0.00002 -0.00488 D3 0.00170 0.00000 0.00008 -0.00008 0.00001 0.00170 D4 3.12891 0.00000 0.00004 0.00000 0.00003 3.12894 D5 -2.37664 0.00000 0.00060 -0.00108 -0.00048 -2.37711 D6 0.77843 0.00000 0.00064 -0.00115 -0.00050 0.77792 D7 0.75149 0.00000 0.00055 -0.00101 -0.00045 0.75104 D8 -2.37663 0.00000 0.00060 -0.00108 -0.00048 -2.37711 D9 -0.00491 0.00000 -0.00001 0.00004 0.00003 -0.00488 D10 3.12890 0.00000 0.00004 0.00000 0.00004 3.12894 D11 -3.13212 0.00000 0.00004 -0.00003 0.00000 -3.13212 D12 0.00169 0.00000 0.00009 -0.00008 0.00001 0.00170 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.359823D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2837 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4612 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2538 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4687 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1616 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.365 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3653 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1615 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4686 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4609 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.254 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2838 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4572 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.281 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0972 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2734 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1712 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.6005 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0575 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1708 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.2816 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2729 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4574 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233805 3.070483 -1.050129 2 1 0 -0.927972 2.600254 -1.974365 3 1 0 -2.297134 3.251923 -0.994867 4 6 0 -0.386034 3.387936 -0.071087 5 1 0 -0.732539 3.855480 0.855024 6 6 0 1.062263 3.136197 -0.118736 7 1 0 1.480205 2.729197 0.806478 8 6 0 1.831357 3.386975 -1.178745 9 1 0 1.454101 3.796672 -2.105400 10 1 0 2.896239 3.206860 -1.193778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 H 1.080112 1.805185 0.000000 4 C 1.333422 2.129932 2.127011 0.000000 5 H 2.120636 3.101489 2.496865 1.093776 0.000000 6 C 2.478656 2.773379 3.473693 1.470784 2.164923 7 H 3.305951 3.680901 4.217390 2.164926 2.483366 8 C 3.084141 2.977555 4.134789 2.478654 3.305946 9 H 2.977547 2.668868 3.949911 2.773371 3.680892 10 H 4.134791 3.949921 5.197376 3.473692 4.217384 6 7 8 9 10 6 C 0.000000 7 H 1.093775 0.000000 8 C 1.333422 2.120634 0.000000 9 H 2.129929 3.101486 1.081140 0.000000 10 H 2.127012 2.496865 1.080112 1.805186 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538678 -0.477743 0.102237 2 1 0 -1.213733 -1.404371 0.554600 3 1 0 -2.596036 -0.457601 -0.117381 4 6 0 -0.719448 0.543085 -0.152297 5 1 0 -1.085179 1.469931 -0.603455 6 6 0 0.719450 0.543085 0.152299 7 1 0 1.085187 1.469930 0.603451 8 6 0 1.538677 -0.477745 -0.102238 9 1 0 1.213723 -1.404374 -0.554595 10 1 0 2.596036 -0.457606 0.117371 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5207544 5.5929628 4.6165104 ********************************************************************** 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 -- -1.03429 -0.94204 -0.80282 -0.68311 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43499 -0.41331 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331124 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846218 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112722 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858777 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112723 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 0.858777 0.000000 0.000000 0.000000 8 C 0.000000 4.331124 0.000000 0.000000 9 H 0.000000 0.000000 0.846218 0.000000 10 H 0.000000 0.000000 0.000000 0.851158 Mulliken charges: 1 1 C -0.331124 2 H 0.153782 3 H 0.148842 4 C -0.112722 5 H 0.141223 6 C -0.112723 7 H 0.141223 8 C -0.331124 9 H 0.153782 10 H 0.148842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028501 4 C 0.028501 6 C 0.028500 8 C -0.028501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1430 Z= 0.0000 Tot= 0.1430 N-N= 7.060932118193D+01 E-N=-1.143390815982D+02 KE=-1.311228260248D+01 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RPM6|ZDO|C4H6|YW14115|12-Dec-2017| 0||# opt=calcfc pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.2338048329,3.0704830308,-1.0501288158|H,-0.9279 720477,2.6002539398,-1.9743652561|H,-2.2971338882,3.251922689,-0.99486 74206|C,-0.3860336734,3.3879364312,-0.0710871368|H,-0.7325392349,3.855 4803087,0.8550241298|C,1.0622625234,3.1361968062,-0.1187359179|H,1.480 205005,2.7291972631,0.8064775277|C,1.8313565999,3.3869746285,-1.178745 3093|H,1.4541008587,3.7966722489,-2.1053998403|H,2.8962391,3.206859697 2,-1.1937778209||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD= 2.682e-009|RMSF=8.261e-006|Dipole=0.0021676,0.0018394,0.0561869|PG=C01 [X(C4H6)]||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:29:09 2017.