Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11604. 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 02-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\butandiene_6-31Gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 -0.9008 0.21052 0. H -1.97367 -0.05505 0. C -0.53469 1.49439 0. H -1.27172 2.30784 0. H 0.51373 1.81935 0. C 0. -0.92508 0. H -0.50276 -1.90936 0. C 1.3335 -0.86075 0. H 1.88853 0.08621 0. H 1.95788 -1.76355 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 estimate D2E/DX2 ! ! R2 R(1,3) 1.335 estimate D2E/DX2 ! ! R3 R(1,6) 1.4495 estimate D2E/DX2 ! ! R4 R(3,4) 1.0977 estimate D2E/DX2 ! ! R5 R(3,5) 1.0976 estimate D2E/DX2 ! ! R6 R(6,7) 1.1053 estimate D2E/DX2 ! ! R7 R(6,8) 1.3351 estimate D2E/DX2 ! ! R8 R(8,9) 1.0976 estimate D2E/DX2 ! ! R9 R(8,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8194 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.5196 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.661 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.9058 estimate D2E/DX2 ! ! A5 A(1,3,5) 123.137 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9572 estimate D2E/DX2 ! ! A7 A(1,6,7) 114.5195 estimate D2E/DX2 ! ! A8 A(1,6,8) 125.6612 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8193 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.1368 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.9062 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.957 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.900804 0.210523 0.000000 2 1 0 -1.973673 -0.055051 0.000000 3 6 0 -0.534694 1.494393 0.000000 4 1 0 -1.271722 2.307844 0.000000 5 1 0 0.513730 1.819355 0.000000 6 6 0 0.000000 -0.925075 0.000000 7 1 0 -0.502764 -1.909356 0.000000 8 6 0 1.333500 -0.860750 0.000000 9 1 0 1.888528 0.086214 0.000000 10 1 0 1.957883 -1.763554 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105250 0.000000 3 C 1.335050 2.114577 0.000000 4 H 2.129868 2.464957 1.097685 0.000000 5 H 2.142252 3.114574 1.097630 1.851070 0.000000 6 C 1.449493 2.156925 2.477847 3.474053 2.792099 7 H 2.156925 2.366859 3.403899 4.286733 3.864783 8 C 2.477850 3.403901 3.006135 4.102093 2.802674 9 H 2.792100 3.864784 2.802673 3.863007 2.212204 10 H 3.474057 4.286737 4.102092 5.196791 3.863006 6 7 8 9 10 6 C 0.000000 7 H 1.105251 0.000000 8 C 1.335051 2.114578 0.000000 9 H 2.142253 3.114575 1.097633 0.000000 10 H 2.129871 2.464962 1.097684 1.851068 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900803 -0.210523 0.000000 2 1 0 -1.973673 0.055051 0.000000 3 6 0 -0.534694 -1.494393 0.000000 4 1 0 -1.271722 -2.307844 0.000000 5 1 0 0.513730 -1.819355 0.000000 6 6 0 0.000000 0.925075 0.000000 7 1 0 -0.502764 1.909356 0.000000 8 6 0 1.333500 0.860750 0.000000 9 1 0 1.888528 -0.086214 0.000000 10 1 0 1.957883 1.763554 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7821841 5.8953339 4.5925530 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0855737619 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.78D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.984341759 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19131 -10.19095 -10.18383 -10.18383 -0.80270 Alpha occ. eigenvalues -- -0.72150 -0.61906 -0.52267 -0.48710 -0.44003 Alpha occ. eigenvalues -- -0.41035 -0.35818 -0.34662 -0.32080 -0.22598 Alpha virt. eigenvalues -- -0.03052 0.09719 0.09965 0.10985 0.15218 Alpha virt. eigenvalues -- 0.18852 0.20649 0.20672 0.30700 0.34540 Alpha virt. eigenvalues -- 0.44452 0.46972 0.52602 0.53653 0.58977 Alpha virt. eigenvalues -- 0.59673 0.62557 0.63805 0.67783 0.69214 Alpha virt. eigenvalues -- 0.69244 0.82545 0.84949 0.87651 0.87800 Alpha virt. eigenvalues -- 0.93195 0.96499 0.98077 1.07343 1.07559 Alpha virt. eigenvalues -- 1.18842 1.22373 1.34125 1.45302 1.47676 Alpha virt. eigenvalues -- 1.52392 1.65883 1.75487 1.78631 1.87381 Alpha virt. eigenvalues -- 1.95423 2.00449 2.09871 2.18999 2.20840 Alpha virt. eigenvalues -- 2.25707 2.28209 2.54803 2.55774 2.56165 Alpha virt. eigenvalues -- 2.63054 2.88061 3.08646 4.07509 4.14475 Alpha virt. eigenvalues -- 4.19621 4.47684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745861 0.362785 0.653741 -0.020363 -0.029589 0.453622 2 H 0.362785 0.613138 -0.055250 -0.007527 0.005582 -0.044416 3 C 0.653741 -0.055250 5.066947 0.362529 0.362825 -0.041103 4 H -0.020363 -0.007527 0.362529 0.561986 -0.043231 0.004568 5 H -0.029589 0.005582 0.362825 -0.043231 0.568249 -0.013780 6 C 0.453622 -0.044416 -0.041103 0.004568 -0.013780 4.745868 7 H -0.044415 -0.007377 0.006856 -0.000171 0.000026 0.362785 8 C -0.041104 0.006856 -0.025025 0.000141 0.005687 0.653741 9 H -0.013780 0.000026 0.005687 -0.000111 0.004198 -0.029589 10 H 0.004568 -0.000171 0.000141 0.000000 -0.000111 -0.020364 7 8 9 10 1 C -0.044415 -0.041104 -0.013780 0.004568 2 H -0.007377 0.006856 0.000026 -0.000171 3 C 0.006856 -0.025025 0.005687 0.000141 4 H -0.000171 0.000141 -0.000111 0.000000 5 H 0.000026 0.005687 0.004198 -0.000111 6 C 0.362785 0.653741 -0.029589 -0.020364 7 H 0.613138 -0.055250 0.005582 -0.007527 8 C -0.055250 5.066942 0.362825 0.362529 9 H 0.005582 0.362825 0.568251 -0.043232 10 H -0.007527 0.362529 -0.043232 0.561987 Mulliken charges: 1 1 C -0.071326 2 H 0.126352 3 C -0.337347 4 H 0.142180 5 H 0.140143 6 C -0.071334 7 H 0.126352 8 C -0.337342 9 H 0.140142 10 H 0.142180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055026 3 C -0.055024 6 C 0.055018 8 C -0.055020 Electronic spatial extent (au): = 302.0752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0561 Y= 0.0445 Z= 0.0000 Tot= 0.0716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6168 YY= -22.7665 ZZ= -27.9114 XY= -0.3202 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8147 YY= 1.6650 ZZ= -3.4798 XY= -0.3202 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0719 YYY= -0.0934 ZZZ= 0.0000 XYY= -0.1752 XXY= 0.2894 XXZ= 0.0000 XZZ= -0.1685 YZZ= 0.1336 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.0791 YYYY= -199.9130 ZZZZ= -28.8780 XXXY= -39.6383 XXXZ= 0.0000 YYYX= -37.0261 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1428 XXZZ= -36.5229 YYZZ= -44.1579 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.3347 N-N= 1.050855737619D+02 E-N=-5.706106871997D+02 KE= 1.543722282234D+02 Symmetry A' KE= 1.501252898579D+02 Symmetry A" KE= 4.246938365581D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016213320 0.002410629 0.000000000 2 1 0.008956936 0.005800705 0.000000000 3 6 -0.002357095 0.017040511 0.000000000 4 1 0.004071935 -0.006455117 0.000000000 5 1 -0.006546423 -0.003562045 0.000000000 6 6 -0.001346113 -0.016342418 0.000000000 7 1 0.007687138 0.007402606 0.000000000 8 6 0.016069587 -0.006161873 0.000000000 9 1 -0.004963727 -0.005565793 0.000000000 10 1 -0.005358917 0.005432795 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017040511 RMS 0.007268914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019447738 RMS 0.005870702 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01434 0.02227 0.02227 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33108 0.33108 0.33939 0.33940 0.33945 Eigenvalues --- 0.33946 0.38311 0.58329 0.58329 RFO step: Lambda=-3.66919384D-03 EMin= 1.43405279D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06285774 RMS(Int)= 0.00071246 Iteration 2 RMS(Cart)= 0.00092508 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.96D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08862 -0.01009 0.00000 -0.03014 -0.03014 2.05848 R2 2.52288 0.00543 0.00000 0.00925 0.00925 2.53213 R3 2.73915 0.01945 0.00000 0.05028 0.05028 2.78943 R4 2.07432 -0.00752 0.00000 -0.02191 -0.02191 2.05241 R5 2.07422 -0.00731 0.00000 -0.02129 -0.02129 2.05293 R6 2.08862 -0.01009 0.00000 -0.03014 -0.03014 2.05848 R7 2.52288 0.00544 0.00000 0.00926 0.00926 2.53214 R8 2.07422 -0.00731 0.00000 -0.02131 -0.02131 2.05291 R9 2.07432 -0.00752 0.00000 -0.02191 -0.02191 2.05241 A1 2.09124 -0.00784 0.00000 -0.04103 -0.04103 2.05022 A2 1.99874 -0.00058 0.00000 0.00338 0.00338 2.00212 A3 2.19320 0.00842 0.00000 0.03765 0.03765 2.23085 A4 2.12766 -0.00081 0.00000 -0.00493 -0.00493 2.12273 A5 2.14915 -0.00112 0.00000 -0.00682 -0.00682 2.14233 A6 2.00638 0.00192 0.00000 0.01174 0.01174 2.01813 A7 1.99874 -0.00058 0.00000 0.00337 0.00337 2.00211 A8 2.19320 0.00842 0.00000 0.03764 0.03764 2.23084 A9 2.09124 -0.00784 0.00000 -0.04101 -0.04101 2.05024 A10 2.14914 -0.00112 0.00000 -0.00683 -0.00683 2.14231 A11 2.12766 -0.00081 0.00000 -0.00494 -0.00494 2.12272 A12 2.00638 0.00193 0.00000 0.01177 0.01177 2.01815 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019448 0.000450 NO RMS Force 0.005871 0.000300 NO Maximum Displacement 0.140659 0.001800 NO RMS Displacement 0.062483 0.001200 NO Predicted change in Energy=-1.858486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892345 0.234208 0.000000 2 1 0 -1.950611 -0.023959 0.000000 3 6 0 -0.573653 1.535704 0.000000 4 1 0 -1.336489 2.308795 0.000000 5 1 0 0.453600 1.889162 0.000000 6 6 0 0.024991 -0.922238 0.000000 7 1 0 -0.467249 -1.893979 0.000000 8 6 0 1.364867 -0.908086 0.000000 9 1 0 1.942804 0.011781 0.000000 10 1 0 1.944071 -1.826843 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089302 0.000000 3 C 1.339946 2.080520 0.000000 4 H 2.121597 2.412237 1.086089 0.000000 5 H 2.133176 3.072502 1.086362 1.838617 0.000000 6 C 1.476101 2.170233 2.529794 3.506167 2.843884 7 H 2.170228 2.386910 3.431333 4.291723 3.893600 8 C 2.529791 3.431338 3.119290 4.200673 2.941939 9 H 2.843860 3.893579 2.941921 4.003753 2.396307 10 H 3.506165 4.291730 4.200674 5.278786 4.003773 6 7 8 9 10 6 C 0.000000 7 H 1.089302 0.000000 8 C 1.339951 2.080537 0.000000 9 H 2.133167 3.072503 1.086355 0.000000 10 H 2.121598 2.412254 1.086090 1.838625 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.925880 0.000000 2 1 0 -0.513811 -1.886389 0.000000 3 6 0 1.339853 -0.941670 0.000000 4 1 0 1.898390 -1.873133 0.000000 5 1 0 1.938215 -0.034948 0.000000 6 6 0 -0.891281 0.250764 0.000000 7 1 0 -1.955047 0.016287 0.000000 8 6 0 -0.543587 1.544820 0.000000 9 1 0 0.491306 1.875220 0.000000 10 1 0 -1.288965 2.334758 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7013539 5.5378257 4.4119653 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2274719688 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.13D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\butandiene_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.790338 0.000000 0.000000 -0.612671 Ang= -75.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985867857 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000969003 -0.001384487 0.000000000 2 1 -0.000160531 -0.000615196 0.000000000 3 6 0.001301154 0.000366874 0.000000000 4 1 -0.000802065 -0.000934965 0.000000000 5 1 0.001159194 -0.000544228 0.000000000 6 6 -0.001120840 0.001263549 0.000000000 7 1 -0.000633721 -0.000016987 0.000000000 8 6 0.000637738 0.001174877 0.000000000 9 1 -0.000257206 0.001257218 0.000000000 10 1 -0.001092725 -0.000566655 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384487 RMS 0.000740465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003971075 RMS 0.001139421 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= -1.53D-03 DEPred=-1.86D-03 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4237D-01 Trust test= 8.21D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02209 0.02209 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.15341 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16324 0.22000 0.24029 Eigenvalues --- 0.32643 0.33108 0.33694 0.33939 0.33945 Eigenvalues --- 0.34199 0.41964 0.58329 0.58582 RFO step: Lambda=-7.14847367D-05 EMin= 1.43405279D-02 Quartic linear search produced a step of -0.13315. Iteration 1 RMS(Cart)= 0.01381682 RMS(Int)= 0.00003810 Iteration 2 RMS(Cart)= 0.00004803 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.59D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 0.00030 0.00401 -0.00365 0.00037 2.05885 R2 2.53213 -0.00069 -0.00123 0.00036 -0.00087 2.53126 R3 2.78943 -0.00397 -0.00669 -0.00154 -0.00824 2.78119 R4 2.05241 -0.00010 0.00292 -0.00349 -0.00057 2.05184 R5 2.05293 0.00092 0.00284 -0.00079 0.00204 2.05497 R6 2.05848 0.00030 0.00401 -0.00365 0.00037 2.05885 R7 2.53214 -0.00069 -0.00123 0.00036 -0.00088 2.53126 R8 2.05291 0.00093 0.00284 -0.00077 0.00207 2.05498 R9 2.05241 -0.00010 0.00292 -0.00349 -0.00057 2.05184 A1 2.05022 0.00174 0.00546 0.00184 0.00730 2.05752 A2 2.00212 0.00058 -0.00045 0.00187 0.00142 2.00354 A3 2.23085 -0.00232 -0.00501 -0.00371 -0.00872 2.22213 A4 2.12273 -0.00107 0.00066 -0.00649 -0.00583 2.11690 A5 2.14233 -0.00038 0.00091 -0.00302 -0.00211 2.14021 A6 2.01813 0.00145 -0.00156 0.00951 0.00795 2.02607 A7 2.00211 0.00058 -0.00045 0.00187 0.00142 2.00353 A8 2.23084 -0.00232 -0.00501 -0.00369 -0.00870 2.22214 A9 2.05024 0.00173 0.00546 0.00182 0.00728 2.05751 A10 2.14231 -0.00037 0.00091 -0.00299 -0.00208 2.14023 A11 2.12272 -0.00107 0.00066 -0.00650 -0.00584 2.11688 A12 2.01815 0.00145 -0.00157 0.00949 0.00792 2.02607 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003971 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.034729 0.001800 NO RMS Displacement 0.013835 0.001200 NO Predicted change in Energy=-6.949759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894274 0.229904 0.000000 2 1 0 -1.953092 -0.026816 0.000000 3 6 0 -0.564368 1.528128 0.000000 4 1 0 -1.324763 2.303196 0.000000 5 1 0 0.467679 1.870784 0.000000 6 6 0 0.020361 -0.923121 0.000000 7 1 0 -0.470577 -1.895736 0.000000 8 6 0 1.359600 -0.897314 0.000000 9 1 0 1.928150 0.029668 0.000000 10 1 0 1.941271 -1.814150 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089496 0.000000 3 C 1.339487 2.084804 0.000000 4 H 2.117514 2.413246 1.085786 0.000000 5 H 2.132464 3.075877 1.087443 1.843862 0.000000 6 C 1.471741 2.167459 2.520026 3.495494 2.829487 7 H 2.167456 2.385521 3.425149 4.284935 3.881624 8 C 2.520033 3.425156 3.095871 4.177208 2.908245 9 H 2.829518 3.881653 2.908269 3.968674 2.350039 10 H 3.495493 4.284930 4.177206 5.255428 3.968654 6 7 8 9 10 6 C 0.000000 7 H 1.089496 0.000000 8 C 1.339488 2.084801 0.000000 9 H 2.132479 3.075886 1.087449 0.000000 10 H 2.117506 2.413228 1.085786 1.843865 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893984 -0.242757 0.000000 2 1 0 -1.957201 -0.004908 0.000000 3 6 0 -0.541042 -1.534909 0.000000 4 1 0 -1.287533 -2.323378 0.000000 5 1 0 0.496935 -1.859156 0.000000 6 6 0 0.000000 0.926352 0.000000 7 1 0 -0.508158 1.890082 0.000000 8 6 0 1.339486 0.924366 0.000000 9 1 0 1.924433 0.007643 0.000000 10 1 0 1.904760 1.851403 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5137419 5.6108932 4.4502463 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4390225789 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.07D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\butandiene_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.795755 0.000000 0.000000 0.605619 Ang= 74.55 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985948257 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075037 -0.000474838 0.000000000 2 1 -0.000122522 0.000032006 0.000000000 3 6 0.000452866 0.000773953 0.000000000 4 1 -0.000300787 -0.000178714 0.000000000 5 1 0.000039765 -0.000332302 0.000000000 6 6 -0.000448420 0.000178030 0.000000000 7 1 0.000003260 -0.000126572 0.000000000 8 6 0.000864898 0.000270173 0.000000000 9 1 -0.000322750 0.000110461 0.000000000 10 1 -0.000241347 -0.000252197 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864898 RMS 0.000294036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460002 RMS 0.000182352 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.04D-05 DEPred=-6.95D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.7579D-01 6.9952D-02 Trust test= 1.16D+00 RLast= 2.33D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02211 0.02211 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.13384 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16389 0.22000 0.22940 Eigenvalues --- 0.32594 0.33108 0.33704 0.33939 0.33945 Eigenvalues --- 0.34364 0.41040 0.58329 0.59651 RFO step: Lambda=-3.96399073D-06 EMin= 1.43405279D-02 Quartic linear search produced a step of 0.13645. Iteration 1 RMS(Cart)= 0.00217215 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.54D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05885 0.00011 0.00005 0.00020 0.00025 2.05910 R2 2.53126 0.00030 -0.00012 0.00075 0.00063 2.53189 R3 2.78119 -0.00023 -0.00112 0.00054 -0.00059 2.78060 R4 2.05184 0.00008 -0.00008 0.00024 0.00017 2.05200 R5 2.05497 -0.00007 0.00028 -0.00057 -0.00029 2.05468 R6 2.05885 0.00011 0.00005 0.00020 0.00025 2.05910 R7 2.53126 0.00030 -0.00012 0.00075 0.00063 2.53190 R8 2.05498 -0.00007 0.00028 -0.00060 -0.00032 2.05466 R9 2.05184 0.00008 -0.00008 0.00025 0.00017 2.05201 A1 2.05752 0.00005 0.00100 -0.00089 0.00011 2.05763 A2 2.00354 0.00018 0.00019 0.00089 0.00108 2.00462 A3 2.22213 -0.00023 -0.00119 0.00000 -0.00119 2.22094 A4 2.11690 -0.00024 -0.00080 -0.00103 -0.00183 2.11507 A5 2.14021 -0.00022 -0.00029 -0.00133 -0.00162 2.13859 A6 2.02607 0.00046 0.00108 0.00236 0.00345 2.02952 A7 2.00353 0.00018 0.00019 0.00090 0.00109 2.00463 A8 2.22214 -0.00024 -0.00119 -0.00003 -0.00122 2.22092 A9 2.05751 0.00006 0.00099 -0.00086 0.00013 2.05764 A10 2.14023 -0.00022 -0.00028 -0.00138 -0.00167 2.13856 A11 2.11688 -0.00024 -0.00080 -0.00101 -0.00180 2.11508 A12 2.02607 0.00046 0.00108 0.00239 0.00347 2.02954 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.006500 0.001800 NO RMS Displacement 0.002172 0.001200 NO Predicted change in Energy=-3.230669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894515 0.229504 0.000000 2 1 0 -1.953743 -0.026087 0.000000 3 6 0 -0.562964 1.527654 0.000000 4 1 0 -1.323903 2.302312 0.000000 5 1 0 0.469899 1.867345 0.000000 6 6 0 0.019914 -0.923287 0.000000 7 1 0 -0.470032 -1.896551 0.000000 8 6 0 1.359454 -0.895852 0.000000 9 1 0 1.925247 0.032615 0.000000 10 1 0 1.940629 -1.813110 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089628 0.000000 3 C 1.339821 2.085277 0.000000 4 H 2.116815 2.412083 1.085874 0.000000 5 H 2.131700 3.075569 1.087287 1.845784 0.000000 6 C 1.471431 2.168015 2.519297 3.494329 2.826678 7 H 2.168017 2.387474 3.425466 4.284804 3.879482 8 C 2.519287 3.425459 3.093392 4.174765 2.902855 9 H 2.826628 3.879434 2.902815 3.963395 2.341852 10 H 3.494327 4.284809 4.174767 5.252986 3.963432 6 7 8 9 10 6 C 0.000000 7 H 1.089628 0.000000 8 C 1.339822 2.085286 0.000000 9 H 2.131677 3.075556 1.087278 0.000000 10 H 2.116822 2.412105 1.085875 1.845789 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.926569 0.000000 2 1 0 -0.506604 -1.891267 0.000000 3 6 0 1.339814 -0.922185 0.000000 4 1 0 1.905113 -1.849309 0.000000 5 1 0 1.921528 -0.003598 0.000000 6 6 0 -0.894481 0.241768 0.000000 7 1 0 -1.957946 0.004423 0.000000 8 6 0 -0.540644 1.534023 0.000000 9 1 0 0.497910 1.855860 0.000000 10 1 0 -1.288136 2.321665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4866600 5.6186988 4.4539927 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4528034635 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.06D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\butandiene_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.794196 0.000000 0.000000 -0.607662 Ang= -74.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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(RB3LYP) = -155.985951809 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016844 -0.000094686 0.000000000 2 1 -0.000016131 0.000017187 0.000000000 3 6 0.000029048 0.000186727 0.000000000 4 1 -0.000029561 -0.000048188 0.000000000 5 1 -0.000006653 -0.000055310 0.000000000 6 6 -0.000083581 0.000042507 0.000000000 7 1 0.000013611 -0.000019834 0.000000000 8 6 0.000175094 -0.000023131 0.000000000 9 1 -0.000044590 0.000011442 0.000000000 10 1 -0.000054081 -0.000016715 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186727 RMS 0.000057068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078292 RMS 0.000033094 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.55D-06 DEPred=-3.23D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-03 DXNew= 5.7579D-01 1.9612D-02 Trust test= 1.10D+00 RLast= 6.54D-03 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01434 0.02211 0.02211 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.11440 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16353 0.22001 0.24296 Eigenvalues --- 0.33017 0.33108 0.33824 0.33940 0.33949 Eigenvalues --- 0.34467 0.40449 0.58328 0.58570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.07610920D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12569 -0.12569 Iteration 1 RMS(Cart)= 0.00028950 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.25D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 0.00001 0.00003 -0.00001 0.00003 2.05912 R2 2.53189 0.00008 0.00008 0.00009 0.00017 2.53206 R3 2.78060 0.00001 -0.00007 0.00006 -0.00001 2.78059 R4 2.05200 -0.00001 0.00002 -0.00008 -0.00006 2.05194 R5 2.05468 -0.00002 -0.00004 -0.00005 -0.00009 2.05459 R6 2.05910 0.00001 0.00003 -0.00001 0.00002 2.05912 R7 2.53190 0.00008 0.00008 0.00008 0.00016 2.53206 R8 2.05466 -0.00001 -0.00004 -0.00001 -0.00005 2.05461 R9 2.05201 -0.00001 0.00002 -0.00009 -0.00007 2.05194 A1 2.05763 -0.00004 0.00001 -0.00023 -0.00022 2.05741 A2 2.00462 0.00000 0.00014 -0.00006 0.00008 2.00470 A3 2.22094 0.00004 -0.00015 0.00029 0.00014 2.22108 A4 2.11507 -0.00004 -0.00023 -0.00015 -0.00038 2.11469 A5 2.13859 -0.00003 -0.00020 -0.00007 -0.00028 2.13832 A6 2.02952 0.00007 0.00043 0.00022 0.00065 2.03018 A7 2.00463 0.00000 0.00014 -0.00007 0.00007 2.00470 A8 2.22092 0.00005 -0.00015 0.00033 0.00017 2.22109 A9 2.05764 -0.00005 0.00002 -0.00026 -0.00024 2.05740 A10 2.13856 -0.00002 -0.00021 -0.00001 -0.00022 2.13834 A11 2.11508 -0.00004 -0.00023 -0.00017 -0.00040 2.11468 A12 2.02954 0.00007 0.00044 0.00018 0.00062 2.03016 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.000816D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3398 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4714 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0859 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0873 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3398 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8934 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.8564 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.2502 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1846 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.5324 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.283 -DE/DX = 0.0001 ! ! A7 A(1,6,7) 114.8566 -DE/DX = 0.0 ! ! A8 A(1,6,8) 127.2492 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8942 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5307 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1851 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.2842 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894515 0.229504 0.000000 2 1 0 -1.953743 -0.026087 0.000000 3 6 0 -0.562964 1.527654 0.000000 4 1 0 -1.323903 2.302312 0.000000 5 1 0 0.469899 1.867345 0.000000 6 6 0 0.019914 -0.923287 0.000000 7 1 0 -0.470032 -1.896551 0.000000 8 6 0 1.359454 -0.895852 0.000000 9 1 0 1.925247 0.032615 0.000000 10 1 0 1.940629 -1.813110 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089628 0.000000 3 C 1.339821 2.085277 0.000000 4 H 2.116815 2.412083 1.085874 0.000000 5 H 2.131700 3.075569 1.087287 1.845784 0.000000 6 C 1.471431 2.168015 2.519297 3.494329 2.826678 7 H 2.168017 2.387474 3.425466 4.284804 3.879482 8 C 2.519287 3.425459 3.093392 4.174765 2.902855 9 H 2.826628 3.879434 2.902815 3.963395 2.341852 10 H 3.494327 4.284809 4.174767 5.252986 3.963432 6 7 8 9 10 6 C 0.000000 7 H 1.089628 0.000000 8 C 1.339822 2.085286 0.000000 9 H 2.131677 3.075556 1.087278 0.000000 10 H 2.116822 2.412105 1.085875 1.845789 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.926569 0.000000 2 1 0 -0.506604 -1.891267 0.000000 3 6 0 1.339814 -0.922185 0.000000 4 1 0 1.905113 -1.849309 0.000000 5 1 0 1.921528 -0.003598 0.000000 6 6 0 -0.894481 0.241768 0.000000 7 1 0 -1.957946 0.004423 0.000000 8 6 0 -0.540644 1.534023 0.000000 9 1 0 0.497910 1.855860 0.000000 10 1 0 -1.288136 2.321665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4866600 5.6186988 4.4539927 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79826 Alpha occ. eigenvalues -- -0.72472 -0.61822 -0.52664 -0.48754 -0.43660 Alpha occ. eigenvalues -- -0.41613 -0.35981 -0.34782 -0.31709 -0.22734 Alpha virt. eigenvalues -- -0.03012 0.09643 0.10086 0.11472 0.15317 Alpha virt. eigenvalues -- 0.19204 0.20163 0.21004 0.30625 0.34061 Alpha virt. eigenvalues -- 0.43262 0.46726 0.52742 0.53220 0.58673 Alpha virt. eigenvalues -- 0.59541 0.62692 0.64101 0.67725 0.68962 Alpha virt. eigenvalues -- 0.69325 0.83372 0.86036 0.88103 0.89353 Alpha virt. eigenvalues -- 0.93028 0.95616 0.98680 1.05510 1.07749 Alpha virt. eigenvalues -- 1.18330 1.23834 1.34039 1.45805 1.48268 Alpha virt. eigenvalues -- 1.52120 1.65586 1.75247 1.77708 1.87989 Alpha virt. eigenvalues -- 1.96079 2.00785 2.10508 2.16327 2.21976 Alpha virt. eigenvalues -- 2.25189 2.27884 2.54180 2.54997 2.55378 Alpha virt. eigenvalues -- 2.62134 2.86571 3.07925 4.06622 4.14860 Alpha virt. eigenvalues -- 4.20067 4.48259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752939 0.364299 0.653737 -0.020406 -0.030957 0.448131 2 H 0.364299 0.612867 -0.057722 -0.008374 0.006018 -0.043447 3 C 0.653737 -0.057722 5.057239 0.364732 0.364820 -0.038765 4 H -0.020406 -0.008374 0.364732 0.558581 -0.043111 0.004446 5 H -0.030957 0.006018 0.364820 -0.043111 0.566544 -0.012461 6 C 0.448131 -0.043447 -0.038765 0.004446 -0.012461 4.752933 7 H -0.043447 -0.006885 0.006464 -0.000167 0.000017 0.364299 8 C -0.038764 0.006464 -0.021295 0.000081 0.005194 0.653739 9 H -0.012462 0.000017 0.005195 -0.000102 0.003290 -0.030957 10 H 0.004446 -0.000167 0.000081 0.000001 -0.000102 -0.020407 7 8 9 10 1 C -0.043447 -0.038764 -0.012462 0.004446 2 H -0.006885 0.006464 0.000017 -0.000167 3 C 0.006464 -0.021295 0.005195 0.000081 4 H -0.000167 0.000081 -0.000102 0.000001 5 H 0.000017 0.005194 0.003290 -0.000102 6 C 0.364299 0.653739 -0.030957 -0.020407 7 H 0.612866 -0.057723 0.006018 -0.008374 8 C -0.057723 5.057238 0.364821 0.364732 9 H 0.006018 0.364821 0.566542 -0.043110 10 H -0.008374 0.364732 -0.043110 0.558578 Mulliken charges: 1 1 C -0.077515 2 H 0.126931 3 C -0.334485 4 H 0.144319 5 H 0.140748 6 C -0.077511 7 H 0.126932 8 C -0.334487 9 H 0.140749 10 H 0.144320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049416 3 C -0.049418 6 C 0.049420 8 C -0.049418 Electronic spatial extent (au): = 308.6027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0676 Y= -0.0517 Z= 0.0000 Tot= 0.0851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5618 YY= -22.6339 ZZ= -27.9017 XY= 0.1334 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8040 YY= 1.7319 ZZ= -3.5359 XY= 0.1334 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2430 YYY= -0.1903 ZZZ= 0.0000 XYY= -0.0777 XXY= -0.0551 XXZ= 0.0000 XZZ= -0.1672 YZZ= -0.1280 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5330 YYYY= -207.6006 ZZZZ= -28.9105 XXXY= 42.3477 XXXZ= 0.0000 YYYX= 39.1726 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.2265 XXZZ= -36.3471 YYZZ= -45.7676 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.4270 N-N= 1.044528034635D+02 E-N=-5.693558883610D+02 KE= 1.543944083658D+02 Symmetry A' KE= 1.501632891427D+02 Symmetry A" KE= 4.231119223116D+00 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C4H6|XO213|02-Dec- 2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.8945154914,0.229504382,0.|H,-1.95 37429081,-0.0260872307,0.|C,-0.5629637282,1.5276543237,0.|H,-1.3239027 151,2.3023121856,0.|H,0.4698985677,1.8673445457,0.|C,0.0199135687,-0.9 232870322,0.|H,-0.4700322842,-1.8965511004,0.|C,1.3594543458,-0.895852 437,0.|H,1.9252473909,0.0326149857,0.|H,1.9406294439,-1.8131095624,0.| |Version=EM64W-G09RevD.01|State=1-A'|HF=-155.9859518|RMSD=6.263e-009|R MSF=5.707e-005|Dipole=-0.0262218,-0.020802,0.|Quadrupole=1.3377946,1.2 910724,-2.6288671,0.1000403,0.,0.|PG=CS [SG(C4H6)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 13:39:45 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\butandiene_6-31Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8945154914,0.229504382,0. H,0,-1.9537429081,-0.0260872307,0. C,0,-0.5629637282,1.5276543237,0. H,0,-1.3239027151,2.3023121856,0. H,0,0.4698985677,1.8673445457,0. C,0,0.0199135687,-0.9232870322,0. H,0,-0.4700322842,-1.8965511004,0. C,0,1.3594543458,-0.895852437,0. H,0,1.9252473909,0.0326149857,0. H,0,1.9406294439,-1.8131095624,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3398 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4714 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0859 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3398 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8934 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.8564 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 127.2502 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1846 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 122.5324 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.283 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.8566 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 127.2492 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.8942 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 122.5307 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.1851 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.2842 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894515 0.229504 0.000000 2 1 0 -1.953743 -0.026087 0.000000 3 6 0 -0.562964 1.527654 0.000000 4 1 0 -1.323903 2.302312 0.000000 5 1 0 0.469899 1.867345 0.000000 6 6 0 0.019914 -0.923287 0.000000 7 1 0 -0.470032 -1.896551 0.000000 8 6 0 1.359454 -0.895852 0.000000 9 1 0 1.925247 0.032615 0.000000 10 1 0 1.940629 -1.813110 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089628 0.000000 3 C 1.339821 2.085277 0.000000 4 H 2.116815 2.412083 1.085874 0.000000 5 H 2.131700 3.075569 1.087287 1.845784 0.000000 6 C 1.471431 2.168015 2.519297 3.494329 2.826678 7 H 2.168017 2.387474 3.425466 4.284804 3.879482 8 C 2.519287 3.425459 3.093392 4.174765 2.902855 9 H 2.826628 3.879434 2.902815 3.963395 2.341852 10 H 3.494327 4.284809 4.174767 5.252986 3.963432 6 7 8 9 10 6 C 0.000000 7 H 1.089628 0.000000 8 C 1.339822 2.085286 0.000000 9 H 2.131677 3.075556 1.087278 0.000000 10 H 2.116822 2.412105 1.085875 1.845789 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.926569 0.000000 2 1 0 -0.506604 -1.891267 0.000000 3 6 0 1.339814 -0.922185 0.000000 4 1 0 1.905113 -1.849309 0.000000 5 1 0 1.921528 -0.003598 0.000000 6 6 0 -0.894481 0.241768 0.000000 7 1 0 -1.957946 0.004423 0.000000 8 6 0 -0.540644 1.534023 0.000000 9 1 0 0.497910 1.855860 0.000000 10 1 0 -1.288136 2.321665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4866600 5.6186988 4.4539927 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4528034635 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.06D-03 NBF= 56 16 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 56 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part I\butandiene_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=5398522. 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(RB3LYP) = -155.985951809 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 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. Keep R1 ints in memory in symmetry-blocked form, NReq=5367532. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.59D-15 3.03D-09 XBig12= 5.98D+01 4.84D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 5.97D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 4.84D-02 5.97D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 5.76D-05 1.47D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.11D-08 2.78D-05. 8 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.40D-11 6.40D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 8.28D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 161 with 33 vectors. Isotropic polarizability for W= 0.000000 41.21 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') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79826 Alpha occ. eigenvalues -- -0.72472 -0.61822 -0.52664 -0.48754 -0.43660 Alpha occ. eigenvalues -- -0.41613 -0.35981 -0.34782 -0.31709 -0.22734 Alpha virt. eigenvalues -- -0.03012 0.09643 0.10086 0.11472 0.15317 Alpha virt. eigenvalues -- 0.19204 0.20163 0.21004 0.30625 0.34061 Alpha virt. eigenvalues -- 0.43262 0.46726 0.52742 0.53220 0.58673 Alpha virt. eigenvalues -- 0.59541 0.62692 0.64101 0.67725 0.68962 Alpha virt. eigenvalues -- 0.69325 0.83372 0.86036 0.88103 0.89353 Alpha virt. eigenvalues -- 0.93028 0.95616 0.98680 1.05510 1.07749 Alpha virt. eigenvalues -- 1.18330 1.23834 1.34039 1.45805 1.48268 Alpha virt. eigenvalues -- 1.52120 1.65586 1.75247 1.77708 1.87989 Alpha virt. eigenvalues -- 1.96079 2.00785 2.10508 2.16327 2.21976 Alpha virt. eigenvalues -- 2.25189 2.27884 2.54180 2.54997 2.55378 Alpha virt. eigenvalues -- 2.62134 2.86571 3.07925 4.06622 4.14860 Alpha virt. eigenvalues -- 4.20067 4.48259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752940 0.364299 0.653737 -0.020406 -0.030957 0.448131 2 H 0.364299 0.612867 -0.057722 -0.008374 0.006018 -0.043447 3 C 0.653737 -0.057722 5.057238 0.364732 0.364820 -0.038765 4 H -0.020406 -0.008374 0.364732 0.558581 -0.043111 0.004446 5 H -0.030957 0.006018 0.364820 -0.043111 0.566544 -0.012461 6 C 0.448131 -0.043447 -0.038765 0.004446 -0.012461 4.752933 7 H -0.043447 -0.006885 0.006464 -0.000167 0.000017 0.364299 8 C -0.038764 0.006464 -0.021295 0.000081 0.005194 0.653739 9 H -0.012462 0.000017 0.005195 -0.000102 0.003290 -0.030957 10 H 0.004446 -0.000167 0.000081 0.000001 -0.000102 -0.020407 7 8 9 10 1 C -0.043447 -0.038764 -0.012462 0.004446 2 H -0.006885 0.006464 0.000017 -0.000167 3 C 0.006464 -0.021295 0.005195 0.000081 4 H -0.000167 0.000081 -0.000102 0.000001 5 H 0.000017 0.005194 0.003290 -0.000102 6 C 0.364299 0.653739 -0.030957 -0.020407 7 H 0.612866 -0.057723 0.006018 -0.008374 8 C -0.057723 5.057238 0.364821 0.364732 9 H 0.006018 0.364821 0.566542 -0.043110 10 H -0.008374 0.364732 -0.043110 0.558578 Mulliken charges: 1 1 C -0.077515 2 H 0.126931 3 C -0.334485 4 H 0.144319 5 H 0.140748 6 C -0.077511 7 H 0.126932 8 C -0.334488 9 H 0.140749 10 H 0.144320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049416 3 C -0.049418 6 C 0.049420 8 C -0.049418 APT charges: 1 1 C 0.066548 2 H -0.005269 3 C -0.114691 4 H 0.026670 5 H 0.026747 6 C 0.066539 7 H -0.005266 8 C -0.114703 9 H 0.026751 10 H 0.026674 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061279 3 C -0.061274 6 C 0.061273 8 C -0.061278 Electronic spatial extent (au): = 308.6027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0675 Y= -0.0517 Z= 0.0000 Tot= 0.0851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5618 YY= -22.6339 ZZ= -27.9017 XY= 0.1334 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8040 YY= 1.7319 ZZ= -3.5359 XY= 0.1334 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2430 YYY= -0.1903 ZZZ= 0.0000 XYY= -0.0777 XXY= -0.0551 XXZ= 0.0000 XZZ= -0.1672 YZZ= -0.1280 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5330 YYYY= -207.6006 ZZZZ= -28.9105 XXXY= 42.3477 XXXZ= 0.0000 YYYX= 39.1726 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.2265 XXZZ= -36.3471 YYZZ= -45.7676 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.4270 N-N= 1.044528034635D+02 E-N=-5.693558885441D+02 KE= 1.543944083114D+02 Symmetry A' KE= 1.501632890802D+02 Symmetry A" KE= 4.231119231188D+00 Exact polarizability: 51.939 -7.995 56.261 0.000 0.000 15.435 Approx polarizability: 78.953 -9.759 84.229 0.000 0.000 21.396 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -124.6115 -3.8836 -2.6842 -0.0009 -0.0009 -0.0007 Low frequencies --- 8.0538 295.4408 518.3423 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4412456 0.5755675 3.9458197 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 -- -124.6098 295.4407 518.3423 Red. masses -- 1.4356 2.5597 1.1878 Frc consts -- 0.0131 0.1316 0.1880 IR Inten -- 0.0000 0.0153 11.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 -0.08 -0.06 0.00 0.00 0.00 -0.08 2 1 0.00 0.00 0.46 0.04 -0.12 0.00 0.00 0.00 0.32 3 6 0.00 0.00 -0.08 -0.09 0.23 0.00 0.00 0.00 0.04 4 1 0.00 0.00 0.16 0.16 0.38 0.00 0.00 0.00 0.53 5 1 0.00 0.00 -0.49 -0.32 0.38 0.00 0.00 0.00 -0.33 6 6 0.00 0.00 -0.12 -0.08 -0.06 0.00 0.00 0.00 -0.08 7 1 0.00 0.00 -0.46 -0.10 0.07 0.00 0.00 0.00 0.32 8 6 0.00 0.00 0.08 0.20 -0.14 0.00 0.00 0.00 0.04 9 1 0.00 0.00 0.49 0.28 -0.41 0.00 0.00 0.00 -0.33 10 1 0.00 0.00 -0.16 0.41 0.05 0.00 0.00 0.00 0.53 4 5 6 A' A" A' Frequencies -- 568.6173 748.6208 888.3705 Red. masses -- 2.0796 1.7485 2.1207 Frc consts -- 0.3962 0.5773 0.9861 IR Inten -- 4.9196 0.0000 0.0474 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.19 0.00 0.00 0.00 0.18 0.05 -0.16 0.00 2 1 0.16 0.14 0.00 0.00 0.00 -0.07 0.01 -0.15 0.00 3 6 0.09 -0.03 0.00 0.00 0.00 -0.01 0.11 -0.09 0.00 4 1 -0.27 -0.24 0.00 0.00 0.00 -0.62 0.55 0.17 0.00 5 1 0.46 -0.26 0.00 0.00 0.00 0.27 -0.27 0.15 0.00 6 6 -0.20 -0.01 0.00 0.00 0.00 -0.18 -0.15 0.09 0.00 7 1 -0.18 -0.11 0.00 0.00 0.00 0.07 -0.14 0.05 0.00 8 6 0.00 -0.09 0.00 0.00 0.00 0.01 -0.06 0.13 0.00 9 1 0.13 -0.51 0.00 0.00 0.00 -0.27 0.08 -0.30 0.00 10 1 0.31 0.20 0.00 0.00 0.00 0.62 0.31 0.49 0.00 7 8 9 A" A" A" Frequencies -- 927.7123 929.8945 1038.1958 Red. masses -- 1.4206 1.3632 1.0887 Frc consts -- 0.7204 0.6945 0.6914 IR Inten -- 0.0473 69.9130 25.8201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.06 2 1 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.57 3 6 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 0.00 4 1 0.00 0.00 -0.47 0.00 0.00 -0.49 0.00 0.00 0.23 5 1 0.00 0.00 -0.53 0.00 0.00 -0.47 0.00 0.00 -0.36 6 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.06 7 1 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.55 8 6 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.51 0.00 0.00 -0.50 0.00 0.00 -0.35 10 1 0.00 0.00 0.44 0.00 0.00 -0.51 0.00 0.00 0.23 10 11 12 A" A' A' Frequencies -- 1040.1036 1073.7280 1121.7859 Red. masses -- 1.1233 1.4522 1.6119 Frc consts -- 0.7160 0.9864 1.1951 IR Inten -- 0.0084 0.0113 9.9764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 -0.12 0.00 0.01 0.11 0.00 2 1 0.00 0.00 0.60 0.37 -0.32 0.00 -0.20 0.22 0.00 3 6 0.00 0.00 0.00 0.04 0.06 0.00 0.06 -0.11 0.00 4 1 0.00 0.00 -0.19 -0.24 -0.12 0.00 0.49 0.15 0.00 5 1 0.00 0.00 0.29 0.38 -0.15 0.00 -0.32 0.14 0.00 6 6 0.00 0.00 0.07 -0.12 0.03 0.00 -0.11 0.02 0.00 7 1 0.00 0.00 -0.62 -0.21 0.44 0.00 -0.16 0.25 0.00 8 6 0.00 0.00 0.00 0.07 0.03 0.00 0.09 -0.08 0.00 9 1 0.00 0.00 -0.30 -0.05 0.41 0.00 -0.06 0.35 0.00 10 1 0.00 0.00 0.20 -0.18 -0.20 0.00 -0.28 -0.43 0.00 13 14 15 A' A' A' Frequencies -- 1331.0767 1374.1888 1461.7323 Red. masses -- 1.2794 1.2639 1.1542 Frc consts -- 1.3356 1.4062 1.4530 IR Inten -- 0.2957 0.5163 2.8979 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 0.04 0.06 0.00 -0.07 0.01 0.00 2 1 0.57 -0.22 0.00 0.57 -0.21 0.00 0.24 -0.16 0.00 3 6 -0.07 -0.05 0.00 -0.06 -0.05 0.00 -0.03 -0.01 0.00 4 1 -0.07 -0.04 0.00 -0.04 -0.03 0.00 0.41 0.24 0.00 5 1 -0.32 0.10 0.00 -0.32 0.10 0.00 0.36 -0.24 0.00 6 6 -0.06 -0.03 0.00 0.07 0.03 0.00 0.01 0.07 0.00 7 1 0.07 -0.60 0.00 -0.05 0.61 0.00 0.09 -0.28 0.00 8 6 0.07 0.06 0.00 -0.07 -0.04 0.00 0.02 0.03 0.00 9 1 -0.01 0.33 0.00 0.02 -0.34 0.00 0.13 -0.40 0.00 10 1 0.05 0.06 0.00 -0.04 -0.03 0.00 -0.34 -0.33 0.00 16 17 18 A' A' A' Frequencies -- 1488.9078 1690.9151 1724.6960 Red. masses -- 1.2999 4.2870 3.6398 Frc consts -- 1.6979 7.2218 6.3790 IR Inten -- 6.7577 1.7473 0.8280 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 0.00 0.28 -0.09 0.00 -0.26 0.00 0.00 2 1 -0.19 0.08 0.00 -0.11 0.13 0.00 0.27 -0.31 0.00 3 6 0.02 0.02 0.00 -0.25 0.02 0.00 0.23 0.00 0.00 4 1 -0.46 -0.26 0.00 0.17 0.30 0.00 -0.16 -0.28 0.00 5 1 -0.33 0.23 0.00 0.29 -0.35 0.00 -0.18 0.28 0.00 6 6 -0.04 0.10 0.00 -0.02 0.29 0.00 0.07 0.25 0.00 7 1 0.03 -0.21 0.00 0.10 -0.14 0.00 0.22 -0.34 0.00 8 6 0.03 0.02 0.00 -0.05 -0.25 0.00 -0.06 -0.22 0.00 9 1 0.14 -0.38 0.00 -0.26 0.37 0.00 -0.23 0.24 0.00 10 1 -0.37 -0.38 0.00 0.33 0.09 0.00 0.31 0.09 0.00 19 20 21 A' A' A' Frequencies -- 3148.0770 3162.1191 3165.5058 Red. masses -- 1.0841 1.0710 1.0638 Frc consts -- 6.3299 6.3093 6.2803 IR Inten -- 12.4564 39.7289 4.2095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 -0.02 -0.04 0.00 -0.01 -0.01 0.00 2 1 0.32 0.61 0.00 0.25 0.48 0.00 0.05 0.10 0.00 3 6 -0.01 0.01 0.00 -0.03 0.00 0.00 0.05 0.01 0.00 4 1 0.06 -0.11 0.00 0.17 -0.30 0.00 -0.21 0.37 0.00 5 1 0.02 0.04 0.00 0.16 0.26 0.00 -0.29 -0.47 0.00 6 6 0.06 0.01 0.00 -0.04 -0.01 0.00 0.01 0.01 0.00 7 1 -0.68 -0.15 0.00 0.53 0.12 0.00 -0.09 -0.02 0.00 8 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.04 0.00 9 1 -0.04 -0.01 0.00 0.29 0.08 0.00 0.53 0.16 0.00 10 1 0.09 -0.09 0.00 -0.24 0.24 0.00 -0.30 0.30 0.00 22 23 24 A' A' A' Frequencies -- 3172.6400 3244.0945 3247.4104 Red. masses -- 1.0783 1.1156 1.1160 Frc consts -- 6.3950 6.9176 6.9342 IR Inten -- 0.5924 19.3152 11.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 -0.20 -0.39 0.00 0.04 0.07 0.00 -0.04 -0.07 0.00 3 6 -0.04 -0.01 0.00 0.01 -0.07 0.00 0.00 0.07 0.00 4 1 0.16 -0.27 0.00 -0.29 0.47 0.00 0.28 -0.45 0.00 5 1 0.24 0.39 0.00 0.24 0.37 0.00 -0.24 -0.37 0.00 6 6 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.43 -0.09 0.00 -0.07 -0.02 0.00 -0.08 -0.02 0.00 8 6 -0.02 -0.04 0.00 0.07 -0.02 0.00 0.07 -0.02 0.00 9 1 0.44 0.13 0.00 -0.41 -0.13 0.00 -0.43 -0.14 0.00 10 1 -0.22 0.23 0.00 -0.37 0.40 0.00 -0.37 0.39 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.99357 321.20270 405.19626 X -0.60790 0.79402 0.00000 Y 0.79402 0.60790 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03120 0.26965 0.21376 Rotational constants (GHZ): 21.48666 5.61870 4.45399 1 imaginary frequencies ignored. Zero-point vibrational energy 223475.4 (Joules/Mol) 53.41191 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 425.07 745.78 818.11 1077.10 1278.17 (Kelvin) 1334.77 1337.91 1493.73 1496.48 1544.85 1614.00 1915.12 1977.15 2103.10 2142.20 2432.85 2481.45 4529.37 4549.58 4554.45 4564.72 4667.52 4672.29 Zero-point correction= 0.085117 (Hartree/Particle) Thermal correction to Energy= 0.089160 Thermal correction to Enthalpy= 0.090104 Thermal correction to Gibbs Free Energy= 0.059045 Sum of electronic and zero-point Energies= -155.900835 Sum of electronic and thermal Energies= -155.896792 Sum of electronic and thermal Enthalpies= -155.895848 Sum of electronic and thermal Free Energies= -155.926907 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.948 13.853 65.368 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.906 Vibrational 54.171 7.892 3.578 Vibration 1 0.690 1.682 1.443 Vibration 2 0.873 1.209 0.614 Vibration 3 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.693748D-27 -27.158798 -62.535444 Total V=0 0.982556D+12 11.992357 27.613423 Vib (Bot) 0.118686D-38 -38.925602 -89.629510 Vib (Bot) 1 0.645348D+00 -0.190206 -0.437966 Vib (Bot) 2 0.311877D+00 -0.506017 -1.165146 Vib (Bot) 3 0.271036D+00 -0.566974 -1.305505 Vib (V=0) 0.168095D+01 0.225554 0.519356 Vib (V=0) 1 0.131638D+01 0.119381 0.274884 Vib (V=0) 2 0.108929D+01 0.037145 0.085530 Vib (V=0) 3 0.106874D+01 0.028870 0.066476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.374276D+05 4.573192 10.530163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016856 -0.000094620 0.000000000 2 1 -0.000016151 0.000017173 0.000000000 3 6 0.000029060 0.000186738 0.000000000 4 1 -0.000029548 -0.000048212 0.000000000 5 1 -0.000006683 -0.000055326 0.000000000 6 6 -0.000083603 0.000042503 0.000000000 7 1 0.000013604 -0.000019848 0.000000000 8 6 0.000175137 -0.000023117 0.000000000 9 1 -0.000044594 0.000011437 0.000000000 10 1 -0.000054078 -0.000016726 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186738 RMS 0.000057072 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078262 RMS 0.000033097 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 --- -0.00223 0.02352 0.02430 0.02886 0.02976 Eigenvalues --- 0.03867 0.03891 0.10581 0.11037 0.11148 Eigenvalues --- 0.11537 0.13874 0.13897 0.17342 0.19259 Eigenvalues --- 0.34914 0.35339 0.35426 0.36082 0.36431 Eigenvalues --- 0.36591 0.36915 0.61160 0.62628 Eigenvalue 1 is -2.23D-03 should be greater than 0.000000 Eigenvector: D8 D7 D6 D5 D2 1 -0.52603 -0.49269 -0.49260 -0.45927 -0.08243 D11 D1 D12 D4 D9 1 -0.08212 -0.06090 -0.06077 -0.04811 -0.04790 Angle between quadratic step and forces= 28.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037777 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 0.00001 0.00000 0.00004 0.00004 2.05914 R2 2.53189 0.00008 0.00000 0.00018 0.00018 2.53207 R3 2.78060 0.00001 0.00000 -0.00009 -0.00009 2.78051 R4 2.05200 -0.00001 0.00000 -0.00006 -0.00006 2.05194 R5 2.05468 -0.00002 0.00000 -0.00008 -0.00008 2.05459 R6 2.05910 0.00001 0.00000 0.00004 0.00004 2.05914 R7 2.53190 0.00008 0.00000 0.00017 0.00017 2.53207 R8 2.05466 -0.00001 0.00000 -0.00005 -0.00005 2.05461 R9 2.05201 -0.00001 0.00000 -0.00006 -0.00006 2.05194 A1 2.05763 -0.00004 0.00000 -0.00026 -0.00026 2.05737 A2 2.00462 0.00000 0.00000 0.00005 0.00005 2.00468 A3 2.22094 0.00004 0.00000 0.00021 0.00021 2.22114 A4 2.11507 -0.00004 0.00000 -0.00041 -0.00041 2.11466 A5 2.13859 -0.00003 0.00000 -0.00028 -0.00028 2.13831 A6 2.02952 0.00007 0.00000 0.00069 0.00069 2.03021 A7 2.00463 0.00000 0.00000 0.00005 0.00005 2.00467 A8 2.22092 0.00005 0.00000 0.00026 0.00026 2.22117 A9 2.05764 -0.00005 0.00000 -0.00031 -0.00031 2.05734 A10 2.13856 -0.00002 0.00000 -0.00021 -0.00021 2.13835 A11 2.11508 -0.00004 0.00000 -0.00043 -0.00043 2.11465 A12 2.02954 0.00007 0.00000 0.00064 0.00064 2.03018 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.101280D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3398 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4714 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0859 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0873 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3398 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8934 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.8564 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.2502 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1846 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.5324 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.283 -DE/DX = 0.0001 ! ! A7 A(1,6,7) 114.8566 -DE/DX = 0.0 ! ! A8 A(1,6,8) 127.2492 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8942 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5307 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1851 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.2842 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C4H6|XO213|02-Dec- 2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,-0.8945154914,0.229504382,0.|H,-1.9 537429081,-0.0260872307,0.|C,-0.5629637282,1.5276543237,0.|H,-1.323902 7151,2.3023121856,0.|H,0.4698985677,1.8673445457,0.|C,0.0199135687,-0. 9232870322,0.|H,-0.4700322842,-1.8965511004,0.|C,1.3594543458,-0.89585 2437,0.|H,1.9252473909,0.0326149857,0.|H,1.9406294439,-1.8131095624,0. ||Version=EM64W-G09RevD.01|State=1-A'|HF=-155.9859518|RMSD=3.739e-009| RMSF=5.707e-005|ZeroPoint=0.0851173|Thermal=0.0891595|Dipole=-0.026221 7,-0.0208007,0.|DipoleDeriv=0.3019782,-0.1724709,0.,0.0215168,-0.01090 06,0.,0.,0.,-0.0914332,-0.1378261,-0.0224354,0.,-0.0444431,0.0109794,0 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0.,0.00535818,0.,0.,0.10266491,0.00182516,-0.00027688,0.,0.00021515,0. 00008966,0.,-0.00077664,-0.00009334,0.,0.00044685,0.00021090,0.,-0.000 02232,0.00133708,0.,-0.01140243,-0.03110285,0.,-0.00531609,0.00049203, 0.,-0.13169783,-0.12015553,0.,0.13630567,0.00069103,-0.00110358,0.,-0. 00023943,0.00012431,0.,0.00042034,0.00025915,0.,0.00004951,0.00022302, 0.,0.00096428,-0.00056611,0.,-0.00153670,0.00364340,0.,0.00045823,0.00 138403,0.,-0.12260524,-0.26679449,0.,0.13555446,0.27967112,0.,0.,-0.00 761214,0.,0.,-0.00008027,0.,0.,0.00042073,0.,0.,-0.00013582,0.,0.,0.00 104345,0.,0.,0.00523932,0.,0.,0.01251095,0.,0.,-0.03590612,0.,0.,0.021 85304,-0.00370187,-0.00298493,0.,-0.00098201,0.00121658,0.,-0.00031277 ,-0.00054857,0.,0.00020886,0.00027720,0.,0.00029208,0.00024679,0.,-0.0 1414060,0.02956704,0.,0.00105768,0.00004491,0.,-0.13486810,0.12512737, 0.,0.01042248,-0.01375647,0.,0.14202425,-0.00058340,0.00124100,0.,-0.0 0009543,0.00000296,0.,-0.00042382,-0.00007032,0.,0.00019109,0.00009948 ,0.,0.00008588,0.00037812,0.,-0.00359749,0.00437207,0.,0.00016050,0.00 143557,0.,0.12950812,-0.26757712,0.,0.01394447,-0.01684086,0.,-0.13918 991,0.27695911,0.,0.,0.01115168,0.,0.,0.00007779,0.,0.,-0.00057908,0., 0.,-0.00046352,0.,0.,-0.00013591,0.,0.,0.00427195,0.,0.,-0.00801419,0. ,0.,-0.03049045,0.,0.,0.00266686,0.,0.,0.02151488||-0.00001686,0.00009 462,0.,0.00001615,-0.00001717,0.,-0.00002906,-0.00018674,0.,0.00002955 ,0.00004821,0.,0.00000668,0.00005533,0.,0.00008360,-0.00004250,0.,-0.0 0001360,0.00001985,0.,-0.00017514,0.00002312,0.,0.00004459,-0.00001144 ,0.,0.00005408,0.00001673,0.|||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 13:40:17 2015.