Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1124. 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 06-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1 \1-4-Butadiene S-cis.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq 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 0.42267 1.42665 0.51546 C 0.4235 -1.42645 0.51545 C 1.25326 -0.71928 -0.29322 C 1.25286 0.72001 -0.29319 H 0.31003 2.49867 0.4224 H 0.03222 1.03385 1.44848 H 0.03291 -1.03408 1.44859 H 0.31153 -2.49854 0.42232 H 1.82485 -1.21348 -1.079 H 1.82422 1.21455 -1.07894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3574 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.085 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3574 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.085 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4393 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0901 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.8876 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 122.9501 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 113.2791 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 122.9568 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 121.8847 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 113.2733 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3859 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.9142 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 116.9681 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 121.3841 calculate D2E/DX2 analytically ! ! A11 A(1,4,10) 120.9158 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 116.9682 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -170.9145 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,10) -1.0135 calculate D2E/DX2 analytically ! ! D3 D(6,1,4,3) 25.7634 calculate D2E/DX2 analytically ! ! D4 D(6,1,4,10) -164.3356 calculate D2E/DX2 analytically ! ! D5 D(7,2,3,4) -25.7716 calculate D2E/DX2 analytically ! ! D6 D(7,2,3,9) 164.3269 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,4) 170.9163 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,9) 1.0148 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -0.003 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,10) -170.2854 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) 170.2799 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,10) -0.0026 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 0.422667 1.426651 0.515457 2 6 0 0.423496 -1.426450 0.515452 3 6 0 1.253255 -0.719275 -0.293216 4 6 0 1.252859 0.720005 -0.293193 5 1 0 0.310034 2.498667 0.422395 6 1 0 0.032217 1.033847 1.448480 7 1 0 0.032913 -1.034078 1.448592 8 1 0 0.311529 -2.498538 0.422315 9 1 0 1.824852 -1.213482 -1.079004 10 1 0 1.824219 1.214552 -1.078938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853101 0.000000 3 C 2.439022 1.357402 0.000000 4 C 1.357381 2.439061 1.439280 0.000000 5 H 1.081927 3.927859 3.428836 2.136498 0.000000 6 H 1.085024 2.660207 2.756424 2.149858 1.809898 7 H 2.660420 1.085017 2.149937 2.756608 3.689196 8 H 3.927867 1.081935 2.136495 3.428859 4.997205 9 H 3.388028 2.133411 1.090150 2.164035 4.281229 10 H 2.133408 3.388067 2.164035 1.090149 2.489118 6 7 8 9 10 6 H 0.000000 7 H 2.067925 0.000000 8 H 3.689007 1.809838 0.000000 9 H 3.827820 3.103542 2.489071 0.000000 10 H 3.103509 3.827992 4.281242 2.428034 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 -1.426540 -0.539067 -0.052034 2 6 0 1.426561 -0.539032 -0.052029 3 6 0 0.719614 0.615510 0.046965 4 6 0 -0.719666 0.615491 0.046992 5 1 0 -2.498589 -0.542136 -0.197870 6 1 0 -1.033841 -1.500318 0.262704 7 1 0 1.034085 -1.500319 0.262856 8 1 0 2.498617 -0.541993 -0.197875 9 1 0 1.213977 1.583690 -0.034637 10 1 0 -1.214057 1.583661 -0.034546 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0179823 6.3729827 4.8024859 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 71.0263837987 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 Simple Huckel Guess. 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(RPM6) = 0.580520144807E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0044 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.40D-02 Max=9.69D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.54D-03 Max=1.79D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.25D-04 Max=2.24D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.32D-05 Max=1.61D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=7.53D-06 Max=4.20D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.30D-06 Max=4.25D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.43D-07 Max=5.45D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 12 RMS=2.38D-08 Max=8.25D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=3.32D-09 Max=1.34D-08 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 -- -1.03940 -0.92612 -0.81138 -0.67350 -0.62139 Alpha occ. eigenvalues -- -0.55047 -0.51112 -0.45770 -0.45217 -0.42878 Alpha occ. eigenvalues -- -0.34156 Alpha virt. eigenvalues -- 0.00533 0.06958 0.16822 0.18906 0.21246 Alpha virt. eigenvalues -- 0.21275 0.21553 0.22799 0.23316 0.23317 Alpha virt. eigenvalues -- 0.24423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.317863 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.317879 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.117726 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117745 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856018 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847758 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.847760 0.000000 0.000000 0.000000 8 H 0.000000 0.856023 0.000000 0.000000 9 H 0.000000 0.000000 0.860615 0.000000 10 H 0.000000 0.000000 0.000000 0.860613 Mulliken charges: 1 1 C -0.317863 2 C -0.317879 3 C -0.117726 4 C -0.117745 5 H 0.143982 6 H 0.152242 7 H 0.152240 8 H 0.143977 9 H 0.139385 10 H 0.139387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021640 2 C -0.021662 3 C 0.021659 4 C 0.021642 APT charges: 1 1 C -0.317863 2 C -0.317879 3 C -0.117726 4 C -0.117745 5 H 0.143982 6 H 0.152242 7 H 0.152240 8 H 0.143977 9 H 0.139385 10 H 0.139387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021640 2 C -0.021662 3 C 0.021659 4 C 0.021642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0808 Z= 0.2510 Tot= 0.2637 N-N= 7.102638379874D+01 E-N=-1.152081761227D+02 KE=-1.310131913735D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 30.908 -0.001 33.960 0.000 1.947 5.315 Calling FoFJK, ICntrl= 100147 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 0.032961802 0.002129983 -0.000453837 2 6 0.032985977 -0.002113085 -0.000467579 3 6 -0.021969034 -0.026879239 0.009954785 4 6 -0.021968598 0.026853699 0.009937730 5 1 -0.002096286 -0.001517652 -0.000728028 6 1 -0.008659868 -0.001454786 -0.007926652 7 1 -0.008661199 0.001462272 -0.007930290 8 1 -0.002098628 0.001518306 -0.000731065 9 1 -0.000247945 -0.000302008 -0.000827849 10 1 -0.000246221 0.000302510 -0.000827216 ------------------------------------------------------------------- Cartesian Forces: Max 0.032985977 RMS 0.013021574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026313755 RMS 0.009063939 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 --- -0.00216 0.01808 0.01882 0.02825 0.02900 Eigenvalues --- 0.04507 0.04509 0.09109 0.09128 0.10345 Eigenvalues --- 0.10704 0.10964 0.11223 0.14578 0.21508 Eigenvalues --- 0.26543 0.26608 0.27548 0.27700 0.28027 Eigenvalues --- 0.29694 0.48335 0.69360 0.73543 RFO step: Lambda=-1.55732863D-02 EMin=-2.15594702D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13864281 RMS(Int)= 0.06632174 Iteration 2 RMS(Cart)= 0.09701433 RMS(Int)= 0.00642600 Iteration 3 RMS(Cart)= 0.00766239 RMS(Int)= 0.00256305 Iteration 4 RMS(Cart)= 0.00003826 RMS(Int)= 0.00256288 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00256288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56508 -0.01945 0.00000 -0.04281 -0.04281 2.52227 R2 2.04454 -0.00122 0.00000 -0.00372 -0.00372 2.04083 R3 2.05040 -0.00317 0.00000 -0.00739 -0.00739 2.04301 R4 2.56512 -0.01948 0.00000 -0.04291 -0.04291 2.52221 R5 2.05038 -0.00317 0.00000 -0.00806 -0.00806 2.04232 R6 2.04456 -0.00122 0.00000 -0.00419 -0.00419 2.04037 R7 2.71985 0.02631 0.00000 0.05002 0.05002 2.76987 R8 2.06008 0.00060 0.00000 0.00677 0.00677 2.06685 R9 2.06008 0.00060 0.00000 0.00634 0.00634 2.06642 A1 2.12734 0.00081 0.00000 0.02228 0.01613 2.14347 A2 2.14588 0.00288 0.00000 0.01677 0.01062 2.15650 A3 1.97709 -0.00092 0.00000 0.01007 0.00390 1.98100 A4 2.14600 0.00287 0.00000 0.01179 0.00647 2.15247 A5 2.12729 0.00081 0.00000 0.02437 0.01904 2.14633 A6 1.97699 -0.00091 0.00000 0.00954 0.00420 1.98119 A7 2.11858 0.01611 0.00000 0.06343 0.06135 2.17994 A8 2.11035 -0.00815 0.00000 -0.00281 -0.00485 2.10550 A9 2.04148 -0.00726 0.00000 -0.04294 -0.04505 1.99643 A10 2.11855 0.01612 0.00000 0.04853 0.04783 2.16638 A11 2.11038 -0.00816 0.00000 -0.00816 -0.00883 2.10155 A12 2.04148 -0.00726 0.00000 -0.03027 -0.03099 2.01049 D1 -2.98302 0.00002 0.00000 -0.05936 -0.05938 -3.04240 D2 -0.01769 0.00409 0.00000 0.00665 0.00703 -0.01066 D3 0.44966 -0.01181 0.00000 -0.27383 -0.27420 0.17545 D4 -2.86820 -0.00774 0.00000 -0.20781 -0.20780 -3.07600 D5 -0.44980 0.01182 0.00000 0.26281 0.26360 -0.18620 D6 2.86805 0.00775 0.00000 0.14617 0.14576 3.01380 D7 2.98305 -0.00002 0.00000 0.06334 0.06376 3.04681 D8 0.01771 -0.00409 0.00000 -0.05329 -0.05408 -0.03637 D9 -0.00005 0.00000 0.00000 -0.39865 -0.39823 -0.39828 D10 -2.97204 -0.00371 0.00000 -0.46392 -0.46315 2.84799 D11 2.97194 0.00371 0.00000 -0.28305 -0.28381 2.68813 D12 -0.00005 0.00000 0.00000 -0.34832 -0.34874 -0.34878 Item Value Threshold Converged? Maximum Force 0.026314 0.000450 NO RMS Force 0.009064 0.000300 NO Maximum Displacement 0.620929 0.001800 NO RMS Displacement 0.234043 0.001200 NO Predicted change in Energy=-1.032865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422009 1.501490 0.478373 2 6 0 0.543275 -1.503885 0.588233 3 6 0 1.138506 -0.728578 -0.320616 4 6 0 1.243048 0.731134 -0.238522 5 1 0 0.461784 2.580443 0.454063 6 1 0 -0.296364 1.112385 1.186428 7 1 0 0.224402 -1.145862 1.556820 8 1 0 0.409039 -2.567078 0.456373 9 1 0 1.550053 -1.159948 -1.237566 10 1 0 1.992289 1.181799 -0.895247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009827 0.000000 3 C 2.474865 1.334693 0.000000 4 C 1.334726 2.483649 1.465751 0.000000 5 H 1.079959 4.087344 3.465213 2.123674 0.000000 6 H 1.081112 2.812064 2.778341 2.132046 1.807302 7 H 2.865409 1.080751 2.129431 2.789983 3.893298 8 H 4.068649 1.079716 2.125069 3.472269 5.147792 9 H 3.361575 2.113157 1.093731 2.160679 4.246935 10 H 2.110643 3.393118 2.169951 1.093503 2.473719 6 7 8 9 10 6 H 0.000000 7 H 2.346927 0.000000 8 H 3.816939 1.806912 0.000000 9 H 3.801118 3.092918 2.480193 0.000000 10 H 3.094530 3.815241 4.288081 2.407599 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 -1.499377 -0.510449 -0.075001 2 6 0 1.508299 -0.498982 0.038198 3 6 0 0.723862 0.576674 -0.056826 4 6 0 -0.733407 0.568444 0.100421 5 1 0 -2.578195 -0.473984 -0.041332 6 1 0 -1.105326 -1.509957 -0.195464 7 1 0 1.162926 -1.455262 0.404626 8 1 0 2.568068 -0.473435 -0.166795 9 1 0 1.144189 1.551526 -0.319953 10 1 0 -1.187927 1.546997 0.278168 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7540439 5.8521756 4.6196225 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 70.7498992711 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002101 -0.001416 -0.003037 Ang= -0.45 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(RPM6) = 0.480064662706E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 0.004519052 0.000974569 0.005816818 2 6 0.006592564 -0.001577137 0.003447390 3 6 -0.002107808 -0.001171471 -0.001098552 4 6 -0.002420534 0.001726424 -0.004214557 5 1 -0.000364731 0.000313855 0.000390936 6 1 -0.002629137 0.000372812 -0.002641873 7 1 -0.004102817 0.000327334 -0.001355476 8 1 0.000106491 -0.000351612 0.000447910 9 1 -0.000594582 0.000076513 -0.000920402 10 1 0.001001502 -0.000691287 0.000127805 ------------------------------------------------------------------- Cartesian Forces: Max 0.006592564 RMS 0.002469122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004391667 RMS 0.001601473 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= -1.00D-02 DEPred=-1.03D-02 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 9.01D-01 DXNew= 5.0454D-01 2.7022D+00 Trust test= 9.73D-01 RLast= 9.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00256 0.01779 0.01898 0.02768 0.02839 Eigenvalues --- 0.04464 0.04530 0.08969 0.09096 0.10335 Eigenvalues --- 0.10701 0.10881 0.11193 0.14580 0.21177 Eigenvalues --- 0.26543 0.26606 0.27548 0.27701 0.28027 Eigenvalues --- 0.29559 0.47008 0.69360 0.74345 RFO step: Lambda=-2.60851662D-03 EMin=-2.55526285D-03 I= 1 Eig= -2.56D-03 Dot1= 1.69D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.69D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.24D-07. Quartic linear search produced a step of 0.34838. Iteration 1 RMS(Cart)= 0.11851127 RMS(Int)= 0.08027422 Iteration 2 RMS(Cart)= 0.10987757 RMS(Int)= 0.01159131 Iteration 3 RMS(Cart)= 0.01860591 RMS(Int)= 0.00110144 Iteration 4 RMS(Cart)= 0.00017470 RMS(Int)= 0.00109396 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52227 0.00194 -0.01491 0.00302 -0.01190 2.51037 R2 2.04083 0.00029 -0.00130 0.00033 -0.00097 2.03986 R3 2.04301 -0.00012 -0.00258 0.00096 -0.00162 2.04139 R4 2.52221 0.00150 -0.01495 0.00298 -0.01197 2.51024 R5 2.04232 0.00010 -0.00281 0.00035 -0.00246 2.03987 R6 2.04037 0.00028 -0.00146 -0.00007 -0.00153 2.03883 R7 2.76987 0.00266 0.01743 -0.00407 0.01335 2.78322 R8 2.06685 0.00052 0.00236 -0.00040 0.00196 2.06881 R9 2.06642 0.00032 0.00221 -0.00072 0.00149 2.06791 A1 2.14347 0.00041 0.00562 -0.00210 0.00086 2.14433 A2 2.15650 0.00047 0.00370 0.00087 0.00190 2.15840 A3 1.98100 -0.00070 0.00136 0.00072 -0.00058 1.98041 A4 2.15247 0.00090 0.00225 -0.00271 -0.00258 2.14989 A5 2.14633 0.00005 0.00663 0.00033 0.00484 2.15117 A6 1.98119 -0.00071 0.00146 0.00090 0.00024 1.98143 A7 2.17994 0.00100 0.02137 0.00141 0.02168 2.20162 A8 2.10550 -0.00032 -0.00169 0.00221 -0.00059 2.10491 A9 1.99643 -0.00061 -0.01569 -0.00297 -0.01977 1.97666 A10 2.16638 0.00197 0.01666 -0.01003 0.00640 2.17278 A11 2.10155 -0.00009 -0.00308 -0.00148 -0.00479 2.09676 A12 2.01049 -0.00168 -0.01080 0.00894 -0.00211 2.00839 D1 -3.04240 -0.00110 -0.02069 0.00537 -0.01538 -3.05778 D2 -0.01066 0.00105 0.00245 -0.02367 -0.02115 -0.03181 D3 0.17545 -0.00425 -0.09553 0.01400 -0.08160 0.09385 D4 -3.07600 -0.00209 -0.07239 -0.01504 -0.08737 3.11982 D5 -0.18620 0.00439 0.09183 -0.02342 0.06874 -0.11746 D6 3.01380 0.00293 0.05078 -0.03782 0.01270 3.02650 D7 3.04681 0.00101 0.02221 -0.00236 0.02012 3.06693 D8 -0.03637 -0.00046 -0.01884 -0.01675 -0.03593 -0.07230 D9 -0.39828 0.00010 -0.13873 -0.31909 -0.45756 -0.85584 D10 2.84799 -0.00203 -0.16135 -0.29089 -0.45186 2.39613 D11 2.68813 0.00149 -0.09887 -0.30534 -0.40459 2.28354 D12 -0.34878 -0.00064 -0.12149 -0.27714 -0.39890 -0.74768 Item Value Threshold Converged? Maximum Force 0.004392 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.586828 0.001800 NO RMS Displacement 0.242893 0.001200 NO Predicted change in Energy=-1.637003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384346 1.556132 0.409922 2 6 0 0.643711 -1.565711 0.628510 3 6 0 1.039532 -0.722115 -0.318177 4 6 0 1.252888 0.726251 -0.157227 5 1 0 0.533701 2.624547 0.447197 6 1 0 -0.530667 1.232824 0.884451 7 1 0 0.534351 -1.282224 1.664313 8 1 0 0.437647 -2.608433 0.443302 9 1 0 1.239517 -1.078223 -1.333910 10 1 0 2.153016 1.118851 -0.640042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.140216 0.000000 3 C 2.479881 1.328362 0.000000 4 C 1.328429 2.498313 1.472818 0.000000 5 H 1.079447 4.195621 3.470131 2.118038 0.000000 6 H 1.080256 3.045729 2.780940 2.126681 1.805813 7 H 3.106809 1.079451 2.121131 2.805044 4.091971 8 H 4.165039 1.078903 2.121393 3.485021 5.233862 9 H 3.272933 2.108013 1.094769 2.154272 4.169055 10 H 2.102815 3.330780 2.175454 1.094292 2.464019 6 7 8 9 10 6 H 0.000000 7 H 2.840407 0.000000 8 H 3.985912 1.805284 0.000000 9 H 3.660001 3.086781 2.478512 0.000000 10 H 3.088562 3.700715 4.243674 2.478521 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 -1.558623 -0.474521 -0.111115 2 6 0 1.574636 -0.453503 0.096728 3 6 0 0.710684 0.524725 -0.150660 4 6 0 -0.725213 0.519030 0.176999 5 1 0 -2.620788 -0.420201 0.073442 6 1 0 -1.244267 -1.414060 -0.541694 7 1 0 1.323232 -1.332639 0.670426 8 1 0 2.604645 -0.428130 -0.223384 9 1 0 1.037748 1.445574 -0.644202 10 1 0 -1.109475 1.455073 0.593702 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3731717 5.4240456 4.5612811 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 70.5282408498 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001424 -0.005328 -0.001321 Ang= 0.65 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(RPM6) = 0.473938954405E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 -0.003645015 0.002301827 0.005320249 2 6 0.001388392 -0.001320220 0.005626013 3 6 0.002713655 0.004557510 -0.005295313 4 6 0.002425159 -0.004103379 -0.006987205 5 1 -0.000279206 0.000843117 0.000792748 6 1 -0.000823408 -0.000039400 -0.000151115 7 1 -0.003342259 0.000569972 0.000799332 8 1 0.001013250 -0.001069430 0.000377000 9 1 -0.001519945 0.000424829 -0.001537399 10 1 0.002069376 -0.002164826 0.001055690 ------------------------------------------------------------------- Cartesian Forces: Max 0.006987205 RMS 0.002836851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007589427 RMS 0.002421580 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 --- 0.00187 0.01997 0.02096 0.02844 0.03204 Eigenvalues --- 0.04533 0.05866 0.09096 0.09616 0.10371 Eigenvalues --- 0.10732 0.11161 0.11221 0.14668 0.23929 Eigenvalues --- 0.26547 0.26622 0.27556 0.27725 0.28038 Eigenvalues --- 0.31564 0.69323 0.70092 1.39654 RFO step: Lambda=-1.58216889D-03 EMin= 1.87191171D-03 Quartic linear search produced a step of -0.15404. Iteration 1 RMS(Cart)= 0.06116253 RMS(Int)= 0.00249209 Iteration 2 RMS(Cart)= 0.00259976 RMS(Int)= 0.00031568 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00031564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51037 0.00759 0.00183 0.01060 0.01243 2.52280 R2 2.03986 0.00082 0.00015 0.00069 0.00084 2.04070 R3 2.04139 0.00064 0.00025 0.00256 0.00281 2.04419 R4 2.51024 0.00628 0.00184 0.01012 0.01196 2.52220 R5 2.03987 0.00126 0.00038 0.00445 0.00483 2.04469 R6 2.03883 0.00078 0.00024 0.00093 0.00116 2.04000 R7 2.78322 -0.00314 -0.00206 -0.00347 -0.00553 2.77769 R8 2.06881 0.00101 -0.00030 -0.00068 -0.00098 2.06783 R9 2.06791 0.00046 -0.00023 -0.00140 -0.00163 2.06629 A1 2.14433 0.00090 -0.00013 0.00637 0.00632 2.15065 A2 2.15840 -0.00033 -0.00029 -0.00432 -0.00453 2.15388 A3 1.98041 -0.00056 0.00009 -0.00195 -0.00177 1.97864 A4 2.14989 0.00068 0.00040 -0.00019 0.00017 2.15006 A5 2.15117 -0.00004 -0.00075 0.00262 0.00184 2.15302 A6 1.98143 -0.00058 -0.00004 -0.00138 -0.00145 1.97998 A7 2.20162 -0.00464 -0.00334 -0.02005 -0.02334 2.17828 A8 2.10491 0.00280 0.00009 0.01130 0.01145 2.11636 A9 1.97666 0.00184 0.00305 0.00878 0.01188 1.98853 A10 2.17278 -0.00191 -0.00099 -0.00696 -0.00884 2.16394 A11 2.09676 0.00335 0.00074 0.02153 0.02138 2.11813 A12 2.00839 -0.00121 0.00032 -0.00710 -0.00769 2.00070 D1 -3.05778 -0.00163 0.00237 -0.06193 -0.05988 -3.11765 D2 -0.03181 0.00082 0.00326 0.01950 0.02307 -0.00874 D3 0.09385 -0.00167 0.01257 -0.07598 -0.06373 0.03012 D4 3.11982 0.00077 0.01346 0.00545 0.01922 3.13904 D5 -0.11746 0.00279 -0.01059 0.11612 0.10551 -0.01194 D6 3.02650 0.00268 -0.00196 0.09850 0.09656 3.12305 D7 3.06693 0.00114 -0.00310 0.08412 0.08101 -3.13525 D8 -0.07230 0.00103 0.00553 0.06650 0.07205 -0.00025 D9 -0.85584 0.00136 0.07048 -0.00442 0.06573 -0.79011 D10 2.39613 -0.00125 0.06961 -0.08387 -0.01395 2.38217 D11 2.28354 0.00147 0.06233 0.01210 0.07411 2.35765 D12 -0.74768 -0.00114 0.06145 -0.06736 -0.00557 -0.75325 Item Value Threshold Converged? Maximum Force 0.007589 0.000450 NO RMS Force 0.002422 0.000300 NO Maximum Displacement 0.183199 0.001800 NO RMS Displacement 0.061332 0.001200 NO Predicted change in Energy=-8.588558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392003 1.538929 0.428295 2 6 0 0.639038 -1.541159 0.626198 3 6 0 1.039531 -0.722363 -0.348778 4 6 0 1.245687 0.725074 -0.197090 5 1 0 0.545322 2.604438 0.514016 6 1 0 -0.517549 1.196737 0.903463 7 1 0 0.437406 -1.206543 1.635214 8 1 0 0.500441 -2.603057 0.490088 9 1 0 1.251133 -1.097914 -1.354545 10 1 0 2.155028 1.107755 -0.668521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.096310 0.000000 3 C 2.477212 1.334691 0.000000 4 C 1.335007 2.486291 1.469893 0.000000 5 H 1.079891 4.148173 3.472213 2.127955 0.000000 6 H 1.081741 2.985070 2.770479 2.131358 1.806373 7 H 2.999388 1.082006 2.129133 2.782409 3.973953 8 H 4.143866 1.079519 2.128691 3.479089 5.207743 9 H 3.296902 2.120017 1.094250 2.159402 4.206792 10 H 2.120654 3.315309 2.167003 1.093432 2.495918 6 7 8 9 10 6 H 0.000000 7 H 2.687592 0.000000 8 H 3.955454 1.807080 0.000000 9 H 3.673182 3.100421 2.496330 0.000000 10 H 3.101890 3.689633 4.224945 2.480450 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 -1.541815 -0.479301 -0.104564 2 6 0 1.547708 -0.472810 0.100225 3 6 0 0.715511 0.539961 -0.151057 4 6 0 -0.721730 0.541125 0.157036 5 1 0 -2.600428 -0.456992 0.107578 6 1 0 -1.211863 -1.411006 -0.544134 7 1 0 1.233348 -1.394848 0.571138 8 1 0 2.601835 -0.446296 -0.131024 9 1 0 1.071123 1.465696 -0.613590 10 1 0 -1.092056 1.469597 0.600196 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6181151 5.5600689 4.6010770 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 70.5735821372 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002700 0.001946 0.002854 Ang= -0.50 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(RPM6) = 0.464944747295E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 0.001613363 -0.001510852 0.000331740 2 6 0.001368777 0.002441082 -0.000277010 3 6 -0.000414604 -0.001868341 0.000166617 4 6 -0.002264608 0.001584420 0.000861499 5 1 -0.000102517 0.000031945 -0.000076217 6 1 0.000083012 0.000203828 -0.000564305 7 1 -0.000382512 -0.000298152 -0.000396371 8 1 -0.000083374 -0.000020154 -0.000087816 9 1 -0.000029678 -0.000280613 -0.000078127 10 1 0.000212140 -0.000283161 0.000119991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441082 RMS 0.000930826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129235 RMS 0.000654098 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= -8.99D-04 DEPred=-8.59D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 8.4853D-01 6.8832D-01 Trust test= 1.05D+00 RLast= 2.29D-01 DXMaxT set to 6.88D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.02059 0.02114 0.02778 0.03053 Eigenvalues --- 0.04542 0.05774 0.09083 0.09480 0.10395 Eigenvalues --- 0.10693 0.10989 0.11161 0.14486 0.23979 Eigenvalues --- 0.26544 0.26625 0.27541 0.27723 0.28011 Eigenvalues --- 0.31500 0.69336 0.71075 1.42994 RFO step: Lambda=-5.64600818D-05 EMin= 1.86701265D-03 Quartic linear search produced a step of 0.10269. Iteration 1 RMS(Cart)= 0.01286036 RMS(Int)= 0.00012013 Iteration 2 RMS(Cart)= 0.00012859 RMS(Int)= 0.00004765 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52280 -0.00194 0.00128 -0.00380 -0.00252 2.52028 R2 2.04070 0.00001 0.00009 0.00028 0.00036 2.04106 R3 2.04419 -0.00038 0.00029 -0.00110 -0.00081 2.04338 R4 2.52220 -0.00213 0.00123 -0.00304 -0.00181 2.52039 R5 2.04469 -0.00039 0.00050 -0.00178 -0.00128 2.04341 R6 2.04000 0.00004 0.00012 0.00115 0.00127 2.04126 R7 2.77769 0.00003 -0.00057 0.00143 0.00086 2.77856 R8 2.06783 0.00016 -0.00010 -0.00069 -0.00079 2.06704 R9 2.06629 0.00003 -0.00017 0.00054 0.00037 2.06666 A1 2.15065 0.00006 0.00065 0.00010 0.00073 2.15139 A2 2.15388 -0.00001 -0.00046 0.00046 -0.00001 2.15387 A3 1.97864 -0.00005 -0.00018 -0.00052 -0.00071 1.97793 A4 2.15006 0.00040 0.00002 0.00470 0.00470 2.15476 A5 2.15302 -0.00026 0.00019 -0.00210 -0.00193 2.15109 A6 1.97998 -0.00014 -0.00015 -0.00254 -0.00270 1.97728 A7 2.17828 -0.00162 -0.00240 -0.00910 -0.01150 2.16677 A8 2.11636 0.00056 0.00118 0.00310 0.00427 2.12063 A9 1.98853 0.00106 0.00122 0.00597 0.00718 1.99571 A10 2.16394 0.00018 -0.00091 0.00212 0.00108 2.16502 A11 2.11813 0.00020 0.00220 0.00165 0.00371 2.12184 A12 2.00070 -0.00037 -0.00079 -0.00355 -0.00447 1.99623 D1 -3.11765 -0.00011 -0.00615 -0.00370 -0.00990 -3.12755 D2 -0.00874 0.00031 0.00237 0.00508 0.00750 -0.00124 D3 0.03012 -0.00061 -0.00654 -0.01305 -0.01964 0.01048 D4 3.13904 -0.00019 0.00197 -0.00427 -0.00224 3.13679 D5 -0.01194 0.00041 0.01084 0.00323 0.01407 0.00213 D6 3.12305 0.00030 0.00992 -0.00237 0.00755 3.13060 D7 -3.13525 -0.00003 0.00832 -0.00016 0.00816 -3.12709 D8 -0.00025 -0.00014 0.00740 -0.00576 0.00164 0.00139 D9 -0.79011 0.00017 0.00675 -0.01881 -0.01211 -0.80222 D10 2.38217 -0.00023 -0.00143 -0.02713 -0.02851 2.35366 D11 2.35765 0.00028 0.00761 -0.01356 -0.00600 2.35164 D12 -0.75325 -0.00012 -0.00057 -0.02189 -0.02241 -0.77566 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.030703 0.001800 NO RMS Displacement 0.012895 0.001200 NO Predicted change in Energy=-3.622836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391079 1.536420 0.429116 2 6 0 0.644672 -1.535333 0.626726 3 6 0 1.034266 -0.723026 -0.356747 4 6 0 1.242309 0.723903 -0.198505 5 1 0 0.550501 2.600166 0.527137 6 1 0 -0.527772 1.197164 0.887216 7 1 0 0.444192 -1.198080 1.634364 8 1 0 0.508727 -2.599103 0.497402 9 1 0 1.238244 -1.100543 -1.362896 10 1 0 2.161822 1.100331 -0.655473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.088531 0.000000 3 C 2.477169 1.333733 0.000000 4 C 1.333673 2.478371 1.470349 0.000000 5 H 1.080083 4.137770 3.472591 2.127327 0.000000 6 H 1.081313 2.984798 2.770296 2.129777 1.805753 7 H 2.988801 1.081326 2.130348 2.773159 3.957767 8 H 4.137760 1.080191 2.127305 3.473441 5.199522 9 H 3.298874 2.121313 1.093829 2.164353 4.211943 10 H 2.121800 3.300379 2.164544 1.093628 2.498885 6 7 8 9 10 6 H 0.000000 7 H 2.690750 0.000000 8 H 3.954482 1.805467 0.000000 9 H 3.668961 3.102193 2.497717 0.000000 10 H 3.102125 3.671008 4.212797 2.489436 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 -1.540495 -0.476060 -0.105093 2 6 0 1.540950 -0.475562 0.103996 3 6 0 0.717718 0.540886 -0.156707 4 6 0 -0.718701 0.541027 0.157344 5 1 0 -2.596750 -0.457492 0.119764 6 1 0 -1.217095 -1.399004 -0.566420 7 1 0 1.221323 -1.396863 0.571230 8 1 0 2.597179 -0.455004 -0.121327 9 1 0 1.077715 1.463174 -0.621733 10 1 0 -1.079204 1.463446 0.621244 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5692551 5.5781152 4.6191172 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 70.6035217422 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000817 0.000060 0.001249 Ang= -0.17 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(RPM6) = 0.464553128030E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.000432557 -0.000263196 0.000095010 2 6 0.000449631 0.000234961 -0.000224242 3 6 -0.000243245 -0.000709604 0.000283906 4 6 -0.000363650 0.000519162 0.000221116 5 1 -0.000044036 -0.000013263 -0.000030355 6 1 -0.000013961 0.000101131 -0.000163397 7 1 -0.000091247 0.000000978 -0.000153894 8 1 -0.000105374 0.000078236 -0.000015108 9 1 0.000012486 -0.000041099 0.000034942 10 1 -0.000033159 0.000092694 -0.000047978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709604 RMS 0.000243017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555225 RMS 0.000159214 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= -3.92D-05 DEPred=-3.62D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 1.1576D+00 1.5453D-01 Trust test= 1.08D+00 RLast= 5.15D-02 DXMaxT set to 6.88D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00187 0.02060 0.02144 0.02805 0.03081 Eigenvalues --- 0.04523 0.05612 0.09096 0.09271 0.10377 Eigenvalues --- 0.10787 0.11012 0.11185 0.14094 0.23862 Eigenvalues --- 0.26545 0.26597 0.27549 0.27732 0.27988 Eigenvalues --- 0.31043 0.69248 0.71114 1.41219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.01623281D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09135 -0.09135 Iteration 1 RMS(Cart)= 0.00146790 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52028 -0.00039 -0.00023 -0.00002 -0.00025 2.52002 R2 2.04106 -0.00002 0.00003 0.00000 0.00004 2.04110 R3 2.04338 -0.00009 -0.00007 -0.00012 -0.00019 2.04319 R4 2.52039 -0.00056 -0.00017 -0.00020 -0.00037 2.52002 R5 2.04341 -0.00013 -0.00012 -0.00013 -0.00024 2.04317 R6 2.04126 -0.00006 0.00012 -0.00026 -0.00015 2.04112 R7 2.77856 0.00043 0.00008 0.00044 0.00052 2.77908 R8 2.06704 -0.00002 -0.00007 -0.00018 -0.00025 2.06679 R9 2.06666 0.00002 0.00003 0.00009 0.00012 2.06678 A1 2.15139 -0.00001 0.00007 0.00001 0.00008 2.15147 A2 2.15387 0.00005 0.00000 0.00038 0.00038 2.15425 A3 1.97793 -0.00005 -0.00007 -0.00040 -0.00047 1.97746 A4 2.15476 -0.00003 0.00043 -0.00082 -0.00040 2.15437 A5 2.15109 0.00002 -0.00018 0.00034 0.00016 2.15125 A6 1.97728 0.00001 -0.00025 0.00050 0.00026 1.97753 A7 2.16677 -0.00005 -0.00105 -0.00059 -0.00164 2.16513 A8 2.12063 -0.00002 0.00039 0.00028 0.00067 2.12130 A9 1.99571 0.00007 0.00066 0.00032 0.00097 1.99668 A10 2.16502 0.00017 0.00010 0.00018 0.00027 2.16529 A11 2.12184 -0.00016 0.00034 -0.00075 -0.00042 2.12142 A12 1.99623 0.00000 -0.00041 0.00056 0.00015 1.99638 D1 -3.12755 0.00003 -0.00090 0.00030 -0.00060 -3.12815 D2 -0.00124 0.00004 0.00069 -0.00089 -0.00021 -0.00144 D3 0.01048 -0.00014 -0.00179 -0.00039 -0.00218 0.00830 D4 3.13679 -0.00013 -0.00021 -0.00159 -0.00179 3.13501 D5 0.00213 0.00011 0.00129 -0.00014 0.00114 0.00327 D6 3.13060 0.00010 0.00069 0.00038 0.00107 3.13167 D7 -3.12709 -0.00010 0.00075 -0.00241 -0.00166 -3.12875 D8 0.00139 -0.00010 0.00015 -0.00189 -0.00174 -0.00035 D9 -0.80222 0.00002 -0.00111 -0.00007 -0.00118 -0.80340 D10 2.35366 0.00001 -0.00260 0.00106 -0.00155 2.35212 D11 2.35164 0.00003 -0.00055 -0.00056 -0.00111 2.35054 D12 -0.77566 0.00002 -0.00205 0.00057 -0.00147 -0.77713 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.003245 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy=-9.473371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391041 1.535791 0.429454 2 6 0 0.645715 -1.534937 0.626767 3 6 0 1.034318 -0.723556 -0.357597 4 6 0 1.242234 0.723557 -0.198300 5 1 0 0.550793 2.599403 0.528600 6 1 0 -0.528944 1.197160 0.885499 7 1 0 0.445554 -1.196369 1.633889 8 1 0 0.507953 -2.598484 0.498188 9 1 0 1.237318 -1.101143 -1.363774 10 1 0 2.162059 1.100478 -0.654387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.087582 0.000000 3 C 2.477479 1.333539 0.000000 4 C 1.333539 2.477371 1.470626 0.000000 5 H 1.080103 4.136595 3.472923 2.127268 0.000000 6 H 1.081212 2.985150 2.770960 2.129786 1.805407 7 H 2.986358 1.081197 2.129838 2.770872 3.954823 8 H 4.136499 1.080113 2.127155 3.472783 5.198153 9 H 3.299283 2.121420 1.093696 2.165152 4.212651 10 H 2.121489 3.299404 2.164944 1.093693 2.498481 6 7 8 9 10 6 H 0.000000 7 H 2.690486 0.000000 8 H 3.953742 1.805447 0.000000 9 H 3.668937 3.101925 2.498181 0.000000 10 H 3.101950 3.668529 4.212698 2.491086 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 -1.540277 -0.475712 -0.105187 2 6 0 1.540170 -0.475867 0.104599 3 6 0 0.718299 0.541165 -0.157122 4 6 0 -0.718281 0.540975 0.157486 5 1 0 -2.596352 -0.457403 0.120623 6 1 0 -1.218025 -1.397717 -0.568955 7 1 0 1.218787 -1.396570 0.571510 8 1 0 2.596149 -0.457439 -0.121703 9 1 0 1.078777 1.462863 -0.622633 10 1 0 -1.078803 1.462902 0.622500 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5622224 5.5802138 4.6210806 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 70.6069914322 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000035 0.000178 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(RPM6) = 0.464541741323E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 0.000279309 -0.000142748 0.000058406 2 6 0.000200325 0.000051235 -0.000179990 3 6 -0.000164905 -0.000326583 0.000240672 4 6 -0.000181350 0.000352974 0.000043276 5 1 -0.000018833 -0.000012346 -0.000026605 6 1 -0.000021451 0.000047632 -0.000090763 7 1 -0.000056534 -0.000021964 -0.000042209 8 1 -0.000034900 0.000017802 0.000011506 9 1 0.000030072 -0.000007039 0.000018726 10 1 -0.000031733 0.000041038 -0.000033019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352974 RMS 0.000135705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280360 RMS 0.000092757 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= -1.14D-06 DEPred=-9.47D-07 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-03 DXNew= 1.1576D+00 1.6278D-02 Trust test= 1.20D+00 RLast= 5.43D-03 DXMaxT set to 6.88D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.01989 0.02119 0.02781 0.03061 Eigenvalues --- 0.04661 0.05202 0.08689 0.09120 0.10352 Eigenvalues --- 0.10694 0.10999 0.11138 0.15112 0.24171 Eigenvalues --- 0.26545 0.26592 0.27553 0.27736 0.28078 Eigenvalues --- 0.31746 0.69452 0.73496 1.14880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.92498371D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27994 -0.28666 0.00673 Iteration 1 RMS(Cart)= 0.00134084 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000103 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 2.52002 -0.00025 -0.00005 -0.00006 -0.00011 2.51991 R2 2.04110 -0.00002 0.00001 0.00001 0.00002 2.04112 R3 2.04319 -0.00003 -0.00005 -0.00002 -0.00007 2.04312 R4 2.52002 -0.00022 -0.00009 -0.00002 -0.00011 2.51991 R5 2.04317 -0.00004 -0.00006 0.00000 -0.00006 2.04311 R6 2.04112 -0.00001 -0.00005 0.00005 0.00000 2.04112 R7 2.77908 0.00028 0.00014 0.00007 0.00022 2.77930 R8 2.06679 -0.00001 -0.00006 -0.00002 -0.00008 2.06671 R9 2.06678 0.00000 0.00003 -0.00003 0.00000 2.06678 A1 2.15147 -0.00001 0.00002 -0.00005 -0.00003 2.15143 A2 2.15425 0.00003 0.00011 0.00009 0.00019 2.15444 A3 1.97746 -0.00002 -0.00013 -0.00004 -0.00016 1.97729 A4 2.15437 0.00002 -0.00014 0.00028 0.00013 2.15450 A5 2.15125 0.00001 0.00006 0.00007 0.00013 2.15139 A6 1.97753 -0.00003 0.00009 -0.00035 -0.00026 1.97727 A7 2.16513 0.00017 -0.00038 0.00009 -0.00029 2.16483 A8 2.12130 -0.00009 0.00016 -0.00004 0.00012 2.12142 A9 1.99668 -0.00008 0.00022 -0.00004 0.00018 1.99687 A10 2.16529 0.00012 0.00007 -0.00009 -0.00002 2.16527 A11 2.12142 -0.00010 -0.00014 -0.00004 -0.00018 2.12124 A12 1.99638 -0.00003 0.00007 0.00013 0.00020 1.99658 D1 -3.12815 0.00002 -0.00010 0.00000 -0.00011 -3.12826 D2 -0.00144 0.00003 -0.00011 -0.00009 -0.00019 -0.00164 D3 0.00830 -0.00008 -0.00048 -0.00042 -0.00090 0.00739 D4 3.13501 -0.00008 -0.00049 -0.00050 -0.00099 3.13402 D5 0.00327 0.00006 0.00023 -0.00044 -0.00021 0.00306 D6 3.13167 0.00004 0.00025 -0.00030 -0.00005 3.13162 D7 -3.12875 -0.00002 -0.00052 -0.00008 -0.00060 -3.12936 D8 -0.00035 -0.00004 -0.00050 0.00006 -0.00044 -0.00079 D9 -0.80340 0.00001 -0.00025 0.00287 0.00262 -0.80078 D10 2.35212 0.00001 -0.00024 0.00294 0.00270 2.35482 D11 2.35054 0.00003 -0.00027 0.00273 0.00246 2.35300 D12 -0.77713 0.00003 -0.00026 0.00281 0.00255 -0.77458 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.003368 0.001800 NO RMS Displacement 0.001341 0.001200 NO Predicted change in Energy=-2.191664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391391 1.535289 0.430092 2 6 0 0.645334 -1.534527 0.626620 3 6 0 1.034921 -0.723745 -0.357769 4 6 0 1.242212 0.723604 -0.198751 5 1 0 0.550709 2.598990 0.529090 6 1 0 -0.528194 1.196440 0.886691 7 1 0 0.444033 -1.195513 1.633331 8 1 0 0.507415 -2.598120 0.498580 9 1 0 1.239100 -1.101798 -1.363485 10 1 0 2.161121 1.101278 -0.656059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086565 0.000000 3 C 2.477517 1.333479 0.000000 4 C 1.333481 2.477227 1.470740 0.000000 5 H 1.080112 4.135750 3.472973 2.127205 0.000000 6 H 1.081175 2.983787 2.771122 2.129811 1.805286 7 H 2.984600 1.081167 2.129834 2.770673 3.953351 8 H 4.135605 1.080114 2.127176 3.472758 5.197380 9 H 3.299963 2.121398 1.093654 2.165342 4.213259 10 H 2.121329 3.300052 2.165182 1.093692 2.498228 6 7 8 9 10 6 H 0.000000 7 H 2.687775 0.000000 8 H 3.952443 1.805266 0.000000 9 H 3.669948 3.101906 2.498325 0.000000 10 H 3.101863 3.669462 4.213489 2.490807 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 -1.539797 -0.475991 -0.104923 2 6 0 1.539659 -0.476143 0.104448 3 6 0 0.718520 0.541564 -0.156647 4 6 0 -0.718382 0.541278 0.157019 5 1 0 -2.596020 -0.457783 0.120248 6 1 0 -1.217260 -1.398190 -0.568020 7 1 0 1.217647 -1.397218 0.570119 8 1 0 2.595737 -0.458284 -0.121442 9 1 0 1.079650 1.463616 -0.620850 10 1 0 -1.079753 1.463614 0.620560 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5512392 5.5831583 4.6215737 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 70.6088062857 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000055 0.000014 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(RPM6) = 0.464538157365E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 0.000204590 -0.000063071 0.000045824 2 6 0.000150002 -0.000031846 -0.000133161 3 6 -0.000138861 -0.000179620 0.000215341 4 6 -0.000129312 0.000239228 -0.000015536 5 1 -0.000011379 -0.000009364 -0.000019122 6 1 -0.000020020 0.000026752 -0.000057695 7 1 -0.000052616 -0.000005468 -0.000025096 8 1 -0.000014596 0.000010673 0.000001477 9 1 0.000032101 -0.000003939 0.000010238 10 1 -0.000019910 0.000016655 -0.000022270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239228 RMS 0.000095289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213099 RMS 0.000076128 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= -3.58D-07 DEPred=-2.19D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 5.44D-03 DXMaxT set to 6.88D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.01940 0.02182 0.02809 0.02972 Eigenvalues --- 0.04467 0.04712 0.08661 0.09174 0.10375 Eigenvalues --- 0.10648 0.11042 0.11114 0.15422 0.25582 Eigenvalues --- 0.26543 0.26701 0.27537 0.27738 0.28050 Eigenvalues --- 0.38866 0.57810 0.70651 0.80728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.89235186D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.72466 -1.76241 0.02038 0.01737 Iteration 1 RMS(Cart)= 0.00393418 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51991 -0.00015 -0.00014 0.00001 -0.00012 2.51979 R2 2.04112 -0.00001 0.00002 0.00001 0.00003 2.04115 R3 2.04312 -0.00002 -0.00010 0.00000 -0.00010 2.04303 R4 2.51991 -0.00012 -0.00015 -0.00001 -0.00016 2.51975 R5 2.04311 -0.00002 -0.00007 -0.00001 -0.00008 2.04303 R6 2.04112 -0.00001 -0.00001 -0.00002 -0.00003 2.04109 R7 2.77930 0.00020 0.00034 -0.00006 0.00028 2.77957 R8 2.06671 0.00000 -0.00012 0.00005 -0.00007 2.06664 R9 2.06678 0.00000 -0.00001 0.00002 0.00001 2.06679 A1 2.15143 -0.00001 -0.00007 0.00000 -0.00008 2.15136 A2 2.15444 0.00002 0.00032 0.00003 0.00035 2.15480 A3 1.97729 -0.00001 -0.00025 -0.00003 -0.00028 1.97701 A4 2.15450 0.00001 0.00016 -0.00011 0.00006 2.15456 A5 2.15139 0.00000 0.00025 -0.00011 0.00015 2.15153 A6 1.97727 -0.00001 -0.00042 0.00022 -0.00020 1.97707 A7 2.16483 0.00021 -0.00025 0.00028 0.00004 2.16487 A8 2.12142 -0.00011 0.00010 -0.00020 -0.00010 2.12131 A9 1.99687 -0.00011 0.00015 -0.00008 0.00007 1.99693 A10 2.16527 0.00013 -0.00006 0.00021 0.00015 2.16542 A11 2.12124 -0.00008 -0.00037 -0.00006 -0.00043 2.12081 A12 1.99658 -0.00005 0.00042 -0.00014 0.00028 1.99686 D1 -3.12826 0.00001 0.00001 -0.00007 -0.00006 -3.12832 D2 -0.00164 0.00002 -0.00046 0.00010 -0.00036 -0.00199 D3 0.00739 -0.00006 -0.00113 -0.00020 -0.00133 0.00606 D4 3.13402 -0.00005 -0.00160 -0.00003 -0.00163 3.13239 D5 0.00306 0.00006 -0.00065 0.00082 0.00017 0.00323 D6 3.13162 0.00003 -0.00026 0.00035 0.00009 3.13172 D7 -3.12936 0.00000 -0.00112 0.00024 -0.00088 -3.13024 D8 -0.00079 -0.00003 -0.00072 -0.00023 -0.00096 -0.00175 D9 -0.80078 0.00001 0.00477 0.00264 0.00741 -0.79337 D10 2.35482 0.00000 0.00521 0.00248 0.00769 2.36251 D11 2.35300 0.00004 0.00440 0.00309 0.00748 2.36048 D12 -0.77458 0.00003 0.00484 0.00292 0.00776 -0.76682 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.010155 0.001800 NO RMS Displacement 0.003933 0.001200 NO Predicted change in Energy=-4.212006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392335 1.534389 0.431715 2 6 0 0.644105 -1.533854 0.626236 3 6 0 1.036416 -0.724096 -0.357802 4 6 0 1.241941 0.723789 -0.200026 5 1 0 0.550510 2.598372 0.529691 6 1 0 -0.525601 1.194886 0.891015 7 1 0 0.438836 -1.193719 1.631725 8 1 0 0.506747 -2.597609 0.499085 9 1 0 1.244474 -1.103415 -1.362208 10 1 0 2.158278 1.103156 -0.661090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.084695 0.000000 3 C 2.477687 1.333396 0.000000 4 C 1.333416 2.477311 1.470886 0.000000 5 H 1.080129 4.134413 3.473117 2.127116 0.000000 6 H 1.081122 2.980661 2.771630 2.129907 1.805088 7 H 2.980732 1.081127 2.129757 2.770763 3.950558 8 H 4.134131 1.080097 2.127170 3.472888 5.196256 9 H 3.301864 2.121233 1.093619 2.165490 4.214747 10 H 2.121023 3.302082 2.165504 1.093697 2.497709 6 7 8 9 10 6 H 0.000000 7 H 2.680340 0.000000 8 H 3.949984 1.805102 0.000000 9 H 3.673195 3.101748 2.498253 0.000000 10 H 3.101717 3.672753 4.215356 2.489088 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 -1.538878 -0.476721 -0.104110 2 6 0 1.538797 -0.476779 0.103875 3 6 0 0.718948 0.542367 -0.155231 4 6 0 -0.718721 0.542049 0.155599 5 1 0 -2.595547 -0.458355 0.119029 6 1 0 -1.215405 -1.400049 -0.564171 7 1 0 1.215251 -1.399309 0.565492 8 1 0 2.595184 -0.459326 -0.120518 9 1 0 1.081756 1.465749 -0.615382 10 1 0 -1.082116 1.465790 0.614748 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5300599 5.5891460 4.6214574 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 70.6115981681 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000125 0.000008 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(RPM6) = 0.464531686143E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-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 0.000091176 0.000046664 0.000021825 2 6 0.000041729 -0.000102548 -0.000055107 3 6 -0.000061173 0.000029911 0.000136136 4 6 -0.000076154 0.000067626 -0.000084353 5 1 0.000001727 -0.000006050 -0.000006120 6 1 -0.000012772 -0.000006630 -0.000010278 7 1 -0.000034983 0.000000942 0.000008437 8 1 0.000019424 -0.000007560 -0.000003967 9 1 0.000028617 -0.000001047 -0.000005745 10 1 0.000002410 -0.000021308 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136136 RMS 0.000048432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226576 RMS 0.000060055 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 4 5 6 7 8 DE= -6.47D-07 DEPred=-4.21D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.54D-02 DXMaxT set to 6.88D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.01902 0.02228 0.02801 0.02962 Eigenvalues --- 0.04484 0.04891 0.08805 0.09174 0.10387 Eigenvalues --- 0.10720 0.11072 0.11186 0.14608 0.25611 Eigenvalues --- 0.26543 0.26812 0.27515 0.27735 0.27969 Eigenvalues --- 0.36720 0.48113 0.70321 0.82090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.16158891D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.04018 -6.66953 3.11577 0.56640 -0.05281 Iteration 1 RMS(Cart)= 0.00705428 RMS(Int)= 0.00002199 Iteration 2 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51979 -0.00003 0.00002 -0.00001 0.00001 2.51980 R2 2.04115 -0.00001 0.00003 -0.00005 -0.00001 2.04113 R3 2.04303 0.00001 0.00001 -0.00001 0.00001 2.04303 R4 2.51975 0.00002 0.00003 0.00001 0.00004 2.51979 R5 2.04303 0.00001 0.00004 -0.00003 0.00001 2.04304 R6 2.04109 0.00001 0.00004 -0.00001 0.00003 2.04112 R7 2.77957 0.00007 -0.00016 0.00005 -0.00011 2.77946 R8 2.06664 0.00001 0.00018 0.00004 0.00021 2.06685 R9 2.06679 -0.00001 -0.00002 0.00009 0.00008 2.06686 A1 2.15136 0.00000 -0.00012 0.00005 -0.00007 2.15129 A2 2.15480 -0.00001 0.00018 -0.00011 0.00007 2.15487 A3 1.97701 0.00001 -0.00006 0.00006 -0.00001 1.97700 A4 2.15456 0.00002 0.00014 0.00010 0.00023 2.15479 A5 2.15153 -0.00002 -0.00022 0.00005 -0.00016 2.15137 A6 1.97707 0.00000 0.00008 -0.00015 -0.00007 1.97701 A7 2.16487 0.00023 0.00142 0.00009 0.00151 2.16638 A8 2.12131 -0.00011 -0.00085 -0.00008 -0.00093 2.12038 A9 1.99693 -0.00012 -0.00057 -0.00002 -0.00059 1.99634 A10 2.16542 0.00014 0.00043 0.00049 0.00092 2.16634 A11 2.12081 -0.00005 -0.00022 -0.00030 -0.00052 2.12029 A12 1.99686 -0.00009 -0.00020 -0.00019 -0.00039 1.99647 D1 -3.12832 -0.00001 -0.00002 -0.00034 -0.00036 -3.12868 D2 -0.00199 0.00001 0.00013 -0.00010 0.00003 -0.00196 D3 0.00606 -0.00002 -0.00070 -0.00039 -0.00109 0.00497 D4 3.13239 0.00000 -0.00055 -0.00015 -0.00070 3.13168 D5 0.00323 0.00004 0.00144 -0.00022 0.00122 0.00444 D6 3.13172 0.00001 0.00031 -0.00014 0.00017 3.13189 D7 -3.13024 0.00003 0.00080 0.00006 0.00085 -3.12938 D8 -0.00175 0.00000 -0.00033 0.00014 -0.00019 -0.00194 D9 -0.79337 0.00000 0.01300 -0.00006 0.01294 -0.78043 D10 2.36251 -0.00001 0.01286 -0.00028 0.01258 2.37510 D11 2.36048 0.00004 0.01406 -0.00013 0.01392 2.37441 D12 -0.76682 0.00002 0.01392 -0.00035 0.01357 -0.75325 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.019678 0.001800 NO RMS Displacement 0.007055 0.001200 NO Predicted change in Energy=-3.443640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393863 1.534023 0.434129 2 6 0 0.641600 -1.533461 0.625584 3 6 0 1.038381 -0.724315 -0.357192 4 6 0 1.240746 0.724272 -0.202350 5 1 0 0.550673 2.598425 0.529637 6 1 0 -0.520606 1.193491 0.899551 7 1 0 0.428423 -1.192376 1.629108 8 1 0 0.507842 -2.597773 0.499125 9 1 0 1.254026 -1.105764 -1.359310 10 1 0 2.153094 1.105377 -0.669941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083421 0.000000 3 C 2.478243 1.333417 0.000000 4 C 1.333421 2.478267 1.470828 0.000000 5 H 1.080122 4.134000 3.473461 2.127077 0.000000 6 H 1.081126 2.976919 2.772693 2.129956 1.805080 7 H 2.976982 1.081130 2.129910 2.772660 3.948918 8 H 4.133880 1.080113 2.127109 3.473500 5.196465 9 H 3.305266 2.120801 1.093730 2.165125 4.217090 10 H 2.120755 3.305520 2.165219 1.093738 2.497186 6 7 8 9 10 6 H 0.000000 7 H 2.669321 0.000000 8 H 3.948637 1.805079 0.000000 9 H 3.679449 3.101574 2.497331 0.000000 10 H 3.101571 3.679645 4.217451 2.484492 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 -1.538266 -0.477764 -0.102538 2 6 0 1.538329 -0.477674 0.102516 3 6 0 0.719355 0.543176 -0.152724 4 6 0 -0.719379 0.543123 0.152856 5 1 0 -2.595599 -0.458371 0.117311 6 1 0 -1.213161 -1.403752 -0.556064 7 1 0 1.213317 -1.403546 0.556356 8 1 0 2.595540 -0.458478 -0.117897 9 1 0 1.084805 1.469450 -0.605171 10 1 0 -1.085137 1.469527 0.604807 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5131029 5.5946092 4.6183326 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 70.6114597444 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000140 -0.000026 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(RPM6) = 0.464522991187E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.000008583 0.000036758 -0.000002565 2 6 -0.000002994 -0.000030013 -0.000004767 3 6 0.000009936 0.000023708 0.000023147 4 6 -0.000036876 -0.000010308 -0.000031102 5 1 0.000004675 -0.000000617 0.000001859 6 1 -0.000000179 -0.000007286 0.000008016 7 1 -0.000006143 0.000003447 0.000004950 8 1 0.000010209 -0.000002277 -0.000004620 9 1 0.000003549 -0.000001040 -0.000003574 10 1 0.000009239 -0.000012372 0.000008656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036876 RMS 0.000014924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054104 RMS 0.000017417 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 4 5 6 7 8 9 DE= -8.69D-07 DEPred=-3.44D-07 R= 2.52D+00 Trust test= 2.52D+00 RLast= 2.67D-02 DXMaxT set to 6.88D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00092 0.01906 0.02131 0.02701 0.02834 Eigenvalues --- 0.04629 0.05244 0.09094 0.09228 0.10381 Eigenvalues --- 0.10847 0.11087 0.11510 0.13452 0.18221 Eigenvalues --- 0.26544 0.26640 0.27556 0.27726 0.27867 Eigenvalues --- 0.28231 0.50917 0.69930 0.80640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.27549457D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46615 -1.04501 0.80930 -0.10386 -0.12659 Iteration 1 RMS(Cart)= 0.00139553 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 0.00001 0.00002 0.00000 0.00001 2.51982 R2 2.04113 0.00000 -0.00002 0.00001 0.00000 2.04113 R3 2.04303 0.00001 0.00002 0.00000 0.00002 2.04305 R4 2.51979 0.00001 0.00004 -0.00001 0.00002 2.51982 R5 2.04304 0.00001 0.00000 0.00001 0.00001 2.04305 R6 2.04112 0.00000 0.00001 0.00000 0.00001 2.04113 R7 2.77946 0.00000 -0.00010 0.00001 -0.00008 2.77938 R8 2.06685 0.00000 0.00009 -0.00001 0.00007 2.06692 R9 2.06686 0.00000 0.00005 0.00001 0.00005 2.06692 A1 2.15129 0.00000 0.00002 -0.00004 -0.00003 2.15126 A2 2.15487 0.00000 -0.00008 0.00005 -0.00003 2.15484 A3 1.97700 0.00001 0.00006 0.00000 0.00006 1.97706 A4 2.15479 0.00000 0.00006 -0.00001 0.00004 2.15483 A5 2.15137 -0.00001 -0.00011 0.00000 -0.00011 2.15126 A6 1.97701 0.00001 0.00005 0.00001 0.00007 1.97707 A7 2.16638 0.00005 0.00041 0.00000 0.00041 2.16679 A8 2.12038 -0.00002 -0.00026 0.00001 -0.00025 2.12013 A9 1.99634 -0.00003 -0.00015 -0.00001 -0.00016 1.99618 A10 2.16634 0.00005 0.00037 0.00006 0.00044 2.16678 A11 2.12029 -0.00002 -0.00009 -0.00005 -0.00015 2.12014 A12 1.99647 -0.00004 -0.00028 -0.00001 -0.00029 1.99619 D1 -3.12868 -0.00001 -0.00023 -0.00001 -0.00024 -3.12891 D2 -0.00196 0.00000 0.00015 0.00006 0.00021 -0.00175 D3 0.00497 0.00000 -0.00022 0.00011 -0.00011 0.00486 D4 3.13168 0.00001 0.00016 0.00018 0.00034 3.13202 D5 0.00444 0.00001 0.00057 -0.00016 0.00041 0.00485 D6 3.13189 0.00000 0.00015 -0.00001 0.00014 3.13203 D7 -3.12938 0.00001 0.00056 -0.00011 0.00045 -3.12894 D8 -0.00194 0.00000 0.00014 0.00003 0.00018 -0.00176 D9 -0.78043 0.00000 0.00220 0.00031 0.00251 -0.77792 D10 2.37510 -0.00001 0.00184 0.00025 0.00209 2.37718 D11 2.37441 0.00001 0.00259 0.00018 0.00276 2.37717 D12 -0.75325 0.00000 0.00223 0.00011 0.00234 -0.75091 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004086 0.001800 NO RMS Displacement 0.001396 0.001200 NO Predicted change in Energy=-3.938590D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394095 1.534159 0.434524 2 6 0 0.641137 -1.533518 0.625446 3 6 0 1.038666 -0.724359 -0.357032 4 6 0 1.240291 0.724353 -0.202815 5 1 0 0.550878 2.598611 0.529493 6 1 0 -0.519657 1.193563 0.901326 7 1 0 0.426261 -1.192331 1.628579 8 1 0 0.508468 -2.597978 0.499029 9 1 0 1.255850 -1.106201 -1.358710 10 1 0 2.152053 1.105597 -0.671501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083525 0.000000 3 C 2.478495 1.333429 0.000000 4 C 1.333429 2.478505 1.470783 0.000000 5 H 1.080119 4.134228 3.473614 2.127065 0.000000 6 H 1.081136 2.976663 2.773132 2.129954 1.805123 7 H 2.976667 1.081136 2.129951 2.773144 3.949020 8 H 4.134223 1.080119 2.127064 3.473620 5.196851 9 H 3.306026 2.120695 1.093769 2.165009 4.217574 10 H 2.120701 3.306036 2.165008 1.093766 2.497046 6 7 8 9 10 6 H 0.000000 7 H 2.667611 0.000000 8 H 3.949008 1.805127 0.000000 9 H 3.680911 3.101537 2.497033 0.000000 10 H 3.101542 3.680924 4.217580 2.483443 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 -1.538367 -0.477859 -0.102221 2 6 0 1.538373 -0.477854 0.102222 3 6 0 0.719456 0.543251 -0.152244 4 6 0 -0.719463 0.543255 0.152248 5 1 0 -2.595781 -0.458047 0.117189 6 1 0 -1.213129 -1.404482 -0.554377 7 1 0 1.213141 -1.404475 0.554387 8 1 0 2.595781 -0.458037 -0.117214 9 1 0 1.085412 1.470137 -0.603120 10 1 0 -1.085419 1.470146 0.603105 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5136442 5.5947433 4.6172397 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 70.6106341117 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000014 0.000013 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(RPM6) = 0.464522443053E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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 0.000000368 0.000004138 0.000001018 2 6 -0.000001933 -0.000002085 0.000000164 3 6 0.000003069 -0.000001509 -0.000000128 4 6 -0.000002928 -0.000000563 -0.000001973 5 1 0.000000494 -0.000000279 -0.000000048 6 1 -0.000000242 -0.000000954 -0.000000121 7 1 0.000000455 0.000000275 0.000000362 8 1 0.000000408 0.000000136 0.000000047 9 1 -0.000000409 0.000000603 0.000000102 10 1 0.000000719 0.000000237 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004138 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003421 RMS 0.000001069 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 3 4 5 6 7 8 9 10 DE= -5.48D-08 DEPred=-3.94D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.00D-03 DXMaxT set to 6.88D-01 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.01891 0.02032 0.02713 0.02850 Eigenvalues --- 0.04527 0.04874 0.08674 0.09179 0.10362 Eigenvalues --- 0.10763 0.11092 0.11386 0.13422 0.15123 Eigenvalues --- 0.26546 0.26584 0.27559 0.27712 0.27851 Eigenvalues --- 0.28059 0.47201 0.69859 0.80800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.06428936D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.06327 -0.07185 -0.01400 0.06147 -0.03889 Iteration 1 RMS(Cart)= 0.00005226 RMS(Int)= 0.00000000 Iteration 2 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 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R4 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R5 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R8 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R9 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A2 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15482 A3 1.97706 0.00000 0.00000 0.00001 0.00001 1.97708 A4 2.15483 0.00000 0.00000 -0.00001 0.00000 2.15483 A5 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A6 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 A7 2.16679 0.00000 0.00000 0.00001 0.00001 2.16680 A8 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A9 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99617 A10 2.16678 0.00000 0.00002 0.00000 0.00002 2.16680 A11 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12014 A12 1.99619 0.00000 -0.00001 0.00000 -0.00001 1.99617 D1 -3.12891 0.00000 -0.00001 0.00000 -0.00002 -3.12893 D2 -0.00175 0.00000 0.00001 0.00000 0.00001 -0.00174 D3 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00484 D4 3.13202 0.00000 0.00003 -0.00002 0.00001 3.13203 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D7 -3.12894 0.00000 0.00002 -0.00001 0.00001 -3.12893 D8 -0.00176 0.00000 0.00002 0.00000 0.00002 -0.00174 D9 -0.77792 0.00000 -0.00002 -0.00005 -0.00007 -0.77799 D10 2.37718 0.00000 -0.00004 -0.00005 -0.00010 2.37709 D11 2.37717 0.00000 -0.00002 -0.00006 -0.00008 2.37709 D12 -0.75091 0.00000 -0.00004 -0.00006 -0.00011 -0.75102 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.197869D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0811 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.2582 -DE/DX = 0.0 ! ! A2 A(4,1,6) 123.4631 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.2774 -DE/DX = 0.0 ! ! A4 A(3,2,7) 123.4628 -DE/DX = 0.0 ! ! A5 A(3,2,8) 123.258 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.2779 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1479 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.4746 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.3729 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1471 -DE/DX = 0.0 ! ! A11 A(1,4,10) 121.4753 -DE/DX = 0.0 ! ! A12 A(3,4,10) 114.373 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.2736 -DE/DX = 0.0 ! ! D2 D(5,1,4,10) -0.1003 -DE/DX = 0.0 ! ! D3 D(6,1,4,3) 0.2784 -DE/DX = 0.0 ! ! D4 D(6,1,4,10) 179.4516 -DE/DX = 0.0 ! ! D5 D(7,2,3,4) 0.278 -DE/DX = 0.0 ! ! D6 D(7,2,3,9) 179.4521 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) -179.2749 -DE/DX = 0.0 ! ! D8 D(8,2,3,9) -0.1008 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -44.5714 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 136.2027 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 136.2019 -DE/DX = 0.0 ! ! D12 D(9,3,4,10) -43.024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394095 1.534159 0.434524 2 6 0 0.641137 -1.533518 0.625446 3 6 0 1.038666 -0.724359 -0.357032 4 6 0 1.240291 0.724353 -0.202815 5 1 0 0.550878 2.598611 0.529493 6 1 0 -0.519657 1.193563 0.901326 7 1 0 0.426261 -1.192331 1.628579 8 1 0 0.508468 -2.597978 0.499029 9 1 0 1.255850 -1.106201 -1.358710 10 1 0 2.152053 1.105597 -0.671501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083525 0.000000 3 C 2.478495 1.333429 0.000000 4 C 1.333429 2.478505 1.470783 0.000000 5 H 1.080119 4.134228 3.473614 2.127065 0.000000 6 H 1.081136 2.976663 2.773132 2.129954 1.805123 7 H 2.976667 1.081136 2.129951 2.773144 3.949020 8 H 4.134223 1.080119 2.127064 3.473620 5.196851 9 H 3.306026 2.120695 1.093769 2.165009 4.217574 10 H 2.120701 3.306036 2.165008 1.093766 2.497046 6 7 8 9 10 6 H 0.000000 7 H 2.667611 0.000000 8 H 3.949008 1.805127 0.000000 9 H 3.680911 3.101537 2.497033 0.000000 10 H 3.101542 3.680924 4.217580 2.483443 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 -1.538367 -0.477859 -0.102221 2 6 0 1.538373 -0.477854 0.102222 3 6 0 0.719456 0.543251 -0.152244 4 6 0 -0.719463 0.543255 0.152248 5 1 0 -2.595781 -0.458047 0.117189 6 1 0 -1.213129 -1.404482 -0.554377 7 1 0 1.213141 -1.404475 0.554387 8 1 0 2.595781 -0.458037 -0.117214 9 1 0 1.085412 1.470137 -0.603120 10 1 0 -1.085419 1.470146 0.603105 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5136442 5.5947433 4.6172397 ********************************************************************** 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 -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331126 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112716 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851163 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846221 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 H 0.000000 0.851163 0.000000 0.000000 9 H 0.000000 0.000000 0.858773 0.000000 10 H 0.000000 0.000000 0.000000 0.858772 Mulliken charges: 1 1 C -0.331126 2 C -0.331126 3 C -0.112718 4 C -0.112716 5 H 0.148837 6 H 0.153779 7 H 0.153779 8 H 0.148837 9 H 0.141227 10 H 0.141228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 2 C -0.028510 3 C 0.028509 4 C 0.028511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061063411166D+01 E-N=-1.143417141197D+02 KE=-1.311230826435D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C4H6|KH1015|06-Mar-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,0.394095497,1.5341593381,0.434524073|C,0.64113 65251,-1.5335179004,0.6254464337|C,1.0386658585,-0.7243585066,-0.35703 22966|C,1.2402907936,0.7243533877,-0.2028146137|H,0.5508783483,2.59861 12005,0.5294928498|H,-0.5196574952,1.1935630062,0.9013264534|H,0.42626 10037,-1.192330546,1.6285792141|H,0.5084676268,-2.5979776276,0.4990290 716|H,1.2558498182,-1.106200777,-1.3587100043|H,2.1520530239,1.1055974 25,-0.671501181||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD= 3.381e-009|RMSF=1.345e-006|Dipole=0.0341836,-0.0000153,-0.0445375|PG=C 01 [X(C4H6)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 16:51:52 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=3900000,70=2,71=2,75=-5,116=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.394095497,1.5341593381,0.434524073 C,0,0.6411365251,-1.5335179004,0.6254464337 C,0,1.0386658585,-0.7243585066,-0.3570322966 C,0,1.2402907936,0.7243533877,-0.2028146137 H,0,0.5508783483,2.5986112005,0.5294928498 H,0,-0.5196574952,1.1935630062,0.9013264534 H,0,0.4262610037,-1.192330546,1.6285792141 H,0,0.5084676268,-2.5979776276,0.4990290716 H,0,1.2558498182,-1.106200777,-1.3587100043 H,0,2.1520530239,1.105597425,-0.671501181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.2582 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 123.4631 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 113.2774 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 123.4628 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 123.258 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 113.2779 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1479 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.4746 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 114.3729 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.1471 calculate D2E/DX2 analytically ! ! A11 A(1,4,10) 121.4753 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 114.373 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.2736 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,10) -0.1003 calculate D2E/DX2 analytically ! ! D3 D(6,1,4,3) 0.2784 calculate D2E/DX2 analytically ! ! D4 D(6,1,4,10) 179.4516 calculate D2E/DX2 analytically ! ! D5 D(7,2,3,4) 0.278 calculate D2E/DX2 analytically ! ! D6 D(7,2,3,9) 179.4521 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,4) -179.2749 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,9) -0.1008 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,1) -44.5714 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,10) 136.2027 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,1) 136.2019 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,10) -43.024 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 0.394095 1.534159 0.434524 2 6 0 0.641137 -1.533518 0.625446 3 6 0 1.038666 -0.724359 -0.357032 4 6 0 1.240291 0.724353 -0.202815 5 1 0 0.550878 2.598611 0.529493 6 1 0 -0.519657 1.193563 0.901326 7 1 0 0.426261 -1.192331 1.628579 8 1 0 0.508468 -2.597978 0.499029 9 1 0 1.255850 -1.106201 -1.358710 10 1 0 2.152053 1.105597 -0.671501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083525 0.000000 3 C 2.478495 1.333429 0.000000 4 C 1.333429 2.478505 1.470783 0.000000 5 H 1.080119 4.134228 3.473614 2.127065 0.000000 6 H 1.081136 2.976663 2.773132 2.129954 1.805123 7 H 2.976667 1.081136 2.129951 2.773144 3.949020 8 H 4.134223 1.080119 2.127064 3.473620 5.196851 9 H 3.306026 2.120695 1.093769 2.165009 4.217574 10 H 2.120701 3.306036 2.165008 1.093766 2.497046 6 7 8 9 10 6 H 0.000000 7 H 2.667611 0.000000 8 H 3.949008 1.805127 0.000000 9 H 3.680911 3.101537 2.497033 0.000000 10 H 3.101542 3.680924 4.217580 2.483443 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 -1.538367 -0.477859 -0.102221 2 6 0 1.538373 -0.477854 0.102222 3 6 0 0.719456 0.543251 -0.152244 4 6 0 -0.719463 0.543255 0.152248 5 1 0 -2.595781 -0.458047 0.117189 6 1 0 -1.213129 -1.404482 -0.554377 7 1 0 1.213141 -1.404475 0.554387 8 1 0 2.595781 -0.458037 -0.117214 9 1 0 1.085412 1.470137 -0.603120 10 1 0 -1.085419 1.470146 0.603105 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5136442 5.5947433 4.6172397 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 70.6106341117 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\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 1\1-4-Butadiene S-cis.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(RPM6) = 0.464522443053E-01 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 1.0035 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=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331126 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112716 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851163 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846221 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 H 0.000000 0.851163 0.000000 0.000000 9 H 0.000000 0.000000 0.858773 0.000000 10 H 0.000000 0.000000 0.000000 0.858772 Mulliken charges: 1 1 C -0.331126 2 C -0.331126 3 C -0.112718 4 C -0.112716 5 H 0.148837 6 H 0.153779 7 H 0.153779 8 H 0.148837 9 H 0.141227 10 H 0.141228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 2 C -0.028510 3 C 0.028509 4 C 0.028511 APT charges: 1 1 C -0.427441 2 C -0.427440 3 C -0.085379 4 C -0.085377 5 H 0.195532 6 H 0.168147 7 H 0.168147 8 H 0.195532 9 H 0.149129 10 H 0.149131 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063761 2 C -0.063761 3 C 0.063751 4 C 0.063754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061063411166D+01 E-N=-1.143417141200D+02 KE=-1.311230826432D+01 Exact polarizability: 50.205 0.000 36.606 3.204 0.000 11.225 Approx polarizability: 30.369 0.000 29.171 1.595 0.000 7.187 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 --- -2.3027 -0.7625 -0.1538 0.4430 0.7864 2.9212 Low frequencies --- 77.9514 281.9645 431.3626 Diagonal vibrational polarizability: 1.8277335 2.9953648 5.6200605 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 -- 77.9514 281.9645 431.3626 Red. masses -- 1.6801 2.2353 1.3832 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7311 7.4255 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 2 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 3 6 0.02 0.06 0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 4 6 -0.02 0.06 -0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 5 1 0.04 -0.05 -0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 6 1 0.17 -0.18 0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 7 1 -0.17 -0.18 -0.39 -0.38 0.11 0.22 -0.27 -0.07 -0.29 8 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 9 1 0.15 0.17 0.44 0.03 -0.04 -0.24 0.12 0.16 0.20 10 1 -0.15 0.17 -0.44 -0.03 -0.04 0.24 0.12 -0.16 0.20 4 5 6 A A A Frequencies -- 601.6853 675.2130 915.4013 Red. masses -- 1.7110 1.3262 1.5077 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8402 0.5697 5.0018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 -0.03 2 6 -0.05 0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 0.03 3 6 0.09 0.14 0.02 0.03 0.02 0.11 -0.08 -0.01 0.02 4 6 0.09 -0.14 0.02 -0.03 0.02 -0.11 0.08 -0.01 -0.02 5 1 -0.11 0.38 -0.29 0.08 -0.17 0.52 0.14 0.52 0.16 6 1 -0.27 -0.24 0.28 -0.15 0.12 -0.36 -0.36 -0.16 0.02 7 1 -0.27 0.24 0.28 0.15 0.12 0.36 0.36 -0.16 -0.02 8 1 -0.11 -0.38 -0.29 -0.08 -0.17 -0.52 -0.14 0.52 -0.16 9 1 -0.02 0.12 -0.07 0.08 -0.01 0.08 0.02 -0.06 -0.03 10 1 -0.02 -0.12 -0.07 -0.08 -0.01 -0.08 -0.02 -0.06 0.03 7 8 9 A A A Frequencies -- 935.3411 972.9778 1038.6910 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9921 4.7863 38.7315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.01 0.02 -0.02 0.10 -0.03 -0.04 2 6 0.01 0.00 -0.03 -0.01 0.02 0.02 0.10 0.03 -0.04 3 6 0.01 0.02 0.07 -0.05 -0.05 -0.11 -0.07 -0.08 0.00 4 6 0.01 -0.02 0.07 0.05 -0.05 0.11 -0.07 0.08 0.00 5 1 0.06 0.03 0.23 0.03 -0.02 0.08 0.12 0.42 0.20 6 1 -0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 -0.20 0.09 7 1 -0.15 -0.05 -0.22 0.00 0.10 0.20 -0.34 0.20 0.09 8 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 0.12 -0.42 0.20 9 1 -0.20 -0.19 -0.54 0.05 0.26 0.60 -0.19 0.08 0.20 10 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 -0.19 -0.08 0.20 10 11 12 A A A Frequencies -- 1045.1666 1046.8643 1136.8709 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0879 134.8323 0.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.11 0.03 -0.05 0.10 -0.02 -0.05 -0.02 2 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 0.02 -0.05 0.02 3 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.11 0.06 -0.09 4 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.11 0.06 0.09 5 1 -0.09 0.18 -0.43 -0.08 0.21 -0.42 -0.04 0.04 -0.01 6 1 -0.09 0.19 -0.46 -0.13 0.18 -0.46 -0.27 -0.12 0.00 7 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 0.27 -0.12 0.00 8 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 0.04 0.04 0.01 9 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 0.61 -0.11 0.00 10 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 -0.61 -0.11 0.00 13 14 15 A A A Frequencies -- 1259.3599 1285.9689 1328.6431 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3137 0.2116 10.9201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 -0.02 0.06 0.02 0.02 0.03 0.01 2 6 -0.01 -0.05 0.03 0.02 0.06 -0.02 0.02 -0.03 0.01 3 6 0.04 0.01 -0.03 -0.09 -0.05 0.03 0.03 -0.03 0.00 4 6 0.04 -0.01 -0.03 0.09 -0.05 -0.03 0.03 0.03 0.00 5 1 0.00 0.05 0.02 0.01 0.08 0.03 -0.03 -0.46 -0.18 6 1 0.19 0.12 0.01 0.33 0.16 0.02 -0.46 -0.15 0.04 7 1 0.19 -0.12 0.01 -0.33 0.16 -0.02 -0.46 0.15 0.04 8 1 0.00 -0.05 0.02 -0.01 0.08 -0.03 -0.03 0.46 -0.18 9 1 -0.60 0.28 0.03 0.50 -0.29 -0.01 -0.14 0.04 0.02 10 1 -0.60 -0.28 0.03 -0.50 -0.29 0.01 -0.14 -0.04 0.02 16 17 18 A A A Frequencies -- 1350.5208 1778.4197 1789.4473 Red. masses -- 1.2725 8.4040 9.0933 Frc consts -- 1.3675 15.6605 17.1557 IR Inten -- 24.4836 2.3334 0.9384 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.24 0.30 0.07 0.24 0.29 0.07 2 6 -0.03 0.06 -0.02 0.24 -0.30 0.07 -0.24 0.29 -0.07 3 6 -0.08 0.00 0.02 -0.27 0.33 -0.07 0.37 -0.28 0.05 4 6 0.08 0.00 -0.02 -0.27 -0.33 -0.07 -0.37 -0.28 -0.05 5 1 -0.02 -0.49 -0.20 0.20 -0.03 -0.08 0.19 0.01 -0.02 6 1 -0.42 -0.12 0.04 -0.11 0.16 0.10 -0.11 0.18 0.08 7 1 0.42 -0.12 -0.04 -0.11 -0.16 0.10 0.11 0.18 -0.08 8 1 0.02 -0.49 0.20 0.20 0.03 -0.08 -0.19 0.01 0.02 9 1 0.09 -0.06 0.00 0.23 0.06 -0.10 0.01 -0.20 0.09 10 1 -0.09 -0.06 0.00 0.23 -0.06 -0.10 -0.01 -0.20 -0.09 19 20 21 A A A Frequencies -- 2721.5647 2723.6025 2746.5551 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3669 0.0502 73.6310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 0.04 -0.03 -0.02 0.03 -0.02 -0.01 2 6 -0.04 -0.03 0.02 -0.04 -0.03 0.02 0.03 0.02 -0.01 3 6 0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 0.04 -0.02 4 6 0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 -0.04 -0.02 5 1 0.39 0.02 -0.07 -0.42 -0.02 0.08 -0.29 -0.01 0.05 6 1 0.11 -0.38 -0.18 -0.11 0.39 0.18 -0.05 0.21 0.10 7 1 0.11 0.38 -0.18 0.11 0.39 -0.18 -0.05 -0.21 0.10 8 1 0.39 -0.02 -0.07 0.42 -0.02 -0.08 -0.29 0.01 0.05 9 1 -0.13 -0.33 0.16 -0.12 -0.29 0.14 -0.19 -0.50 0.24 10 1 -0.13 0.33 0.16 0.12 -0.29 -0.14 -0.19 0.50 0.24 22 23 24 A A A Frequencies -- 2752.6233 2784.5628 2790.5989 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3503 140.9142 74.7479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 2 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 3 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.24 0.01 -0.04 0.49 -0.01 -0.10 0.49 -0.01 -0.10 6 1 0.05 -0.20 -0.09 -0.15 0.42 0.21 -0.15 0.43 0.21 7 1 -0.05 -0.20 0.09 -0.15 -0.42 0.21 0.15 0.43 -0.21 8 1 -0.24 0.01 0.04 0.49 0.01 -0.10 -0.49 -0.01 0.10 9 1 -0.20 -0.53 0.26 -0.01 -0.04 0.02 0.00 0.02 -0.01 10 1 0.20 -0.53 -0.26 -0.01 0.04 0.02 0.00 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 -- 83.88821 322.57802 390.87016 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03249 0.26851 0.22159 Rotational constants (GHZ): 21.51364 5.59474 4.61724 Zero-point vibrational energy 206184.5 (Joules/Mol) 49.27928 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.15 405.68 620.63 865.69 971.48 (Kelvin) 1317.06 1345.75 1399.90 1494.44 1503.76 1506.20 1635.70 1811.94 1850.22 1911.62 1943.10 2558.75 2574.61 3915.72 3918.65 3951.68 3960.41 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249629D-23 -23.602705 -54.347236 Total V=0 0.330532D+13 12.519214 28.826556 Vib (Bot) 0.434163D-35 -35.362347 -81.424813 Vib (Bot) 1 0.264278D+01 0.422060 0.971830 Vib (Bot) 2 0.681157D+00 -0.166753 -0.383963 Vib (Bot) 3 0.403497D+00 -0.394160 -0.907587 Vib (Bot) 4 0.247739D+00 -0.606006 -1.395380 Vib (V=0) 0.574873D+01 0.759572 1.748978 Vib (V=0) 1 0.318966D+01 0.503744 1.159914 Vib (V=0) 2 0.134497D+01 0.128713 0.296372 Vib (V=0) 3 0.114250D+01 0.057857 0.133221 Vib (V=0) 4 0.105801D+01 0.024490 0.056389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368155D+05 4.566031 10.513674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000368 0.000004138 0.000001019 2 6 -0.000001934 -0.000002085 0.000000163 3 6 0.000003070 -0.000001508 -0.000000127 4 6 -0.000002928 -0.000000563 -0.000001973 5 1 0.000000493 -0.000000278 -0.000000048 6 1 -0.000000242 -0.000000954 -0.000000121 7 1 0.000000455 0.000000275 0.000000362 8 1 0.000000408 0.000000136 0.000000047 9 1 -0.000000409 0.000000603 0.000000102 10 1 0.000000719 0.000000237 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004138 RMS 0.000001345 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003421 RMS 0.000001069 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 --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13356 0.14016 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77718 0.78881 Angle between quadratic step and forces= 74.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004852 RMS(Int)= 0.00000000 Iteration 2 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 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R4 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R5 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R8 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R9 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 A1 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A2 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A3 1.97706 0.00000 0.00000 0.00001 0.00001 1.97708 A4 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A5 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A6 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 A7 2.16679 0.00000 0.00000 0.00001 0.00001 2.16680 A8 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A9 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99617 A10 2.16678 0.00000 0.00000 0.00002 0.00002 2.16680 A11 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A12 1.99619 0.00000 0.00000 -0.00001 -0.00001 1.99617 D1 -3.12891 0.00000 0.00000 -0.00002 -0.00002 -3.12893 D2 -0.00175 0.00000 0.00000 0.00001 0.00001 -0.00174 D3 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00484 D4 3.13202 0.00000 0.00000 0.00001 0.00001 3.13203 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D7 -3.12894 0.00000 0.00000 0.00001 0.00001 -3.12893 D8 -0.00176 0.00000 0.00000 0.00002 0.00002 -0.00174 D9 -0.77792 0.00000 0.00000 -0.00006 -0.00006 -0.77798 D10 2.37718 0.00000 0.00000 -0.00009 -0.00009 2.37710 D11 2.37717 0.00000 0.00000 -0.00007 -0.00007 2.37710 D12 -0.75091 0.00000 0.00000 -0.00010 -0.00010 -0.75101 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.386776D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0811 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4708 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0938 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0938 -DE/DX = 0.0 ! ! A1 A(4,1,5) 123.2582 -DE/DX = 0.0 ! ! A2 A(4,1,6) 123.4631 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.2774 -DE/DX = 0.0 ! ! A4 A(3,2,7) 123.4628 -DE/DX = 0.0 ! ! A5 A(3,2,8) 123.258 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.2779 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1479 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.4746 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.3729 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1471 -DE/DX = 0.0 ! ! A11 A(1,4,10) 121.4753 -DE/DX = 0.0 ! ! A12 A(3,4,10) 114.373 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.2736 -DE/DX = 0.0 ! ! D2 D(5,1,4,10) -0.1003 -DE/DX = 0.0 ! ! D3 D(6,1,4,3) 0.2784 -DE/DX = 0.0 ! ! D4 D(6,1,4,10) 179.4516 -DE/DX = 0.0 ! ! D5 D(7,2,3,4) 0.278 -DE/DX = 0.0 ! ! D6 D(7,2,3,9) 179.4521 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) -179.2749 -DE/DX = 0.0 ! ! D8 D(8,2,3,9) -0.1008 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) -44.5714 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 136.2027 -DE/DX = 0.0 ! ! D11 D(9,3,4,1) 136.2019 -DE/DX = 0.0 ! ! D12 D(9,3,4,10) -43.024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C4H6|KH1015|06-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.394095497,1.5341593381,0.434524073|C,0.6411365 251,-1.5335179004,0.6254464337|C,1.0386658585,-0.7243585066,-0.3570322 966|C,1.2402907936,0.7243533877,-0.2028146137|H,0.5508783483,2.5986112 005,0.5294928498|H,-0.5196574952,1.1935630062,0.9013264534|H,0.4262610 037,-1.192330546,1.6285792141|H,0.5084676268,-2.5979776276,0.499029071 6|H,1.2558498182,-1.106200777,-1.3587100043|H,2.1520530239,1.105597425 ,-0.671501181||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=2. 964e-010|RMSF=1.345e-006|ZeroPoint=0.0785315|Thermal=0.0834483|Dipole= 0.0341836,-0.0000153,-0.0445375|DipoleDeriv=-0.398682,0.0487716,-0.017 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SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA 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 Tue Mar 06 16:51:56 2018.