Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5356. 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. 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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 29-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cisbutadi ene_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- cisbutadiene_opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.18132 1.61454 -1.17498 H -5.64816 1.61454 -2.10268 H -7.25132 1.61454 -1.17498 C -5.50604 1.61454 0. H -6.03921 1.61454 0.9277 C -3.96604 1.61454 0. H -3.43288 1.61454 0.9277 C -3.2838 1.61454 -1.17094 H -3.81144 1.61454 -2.1018 H -2.21382 1.61454 -1.16459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.181319 1.614538 -1.174977 2 1 0 -5.648155 1.614538 -2.102682 3 1 0 -7.251319 1.614538 -1.174977 4 6 0 -5.506045 1.614538 0.000000 5 1 0 -6.039208 1.614538 0.927705 6 6 0 -3.966045 1.614538 0.000000 7 1 0 -3.432881 1.614538 0.927705 8 6 0 -3.283801 1.614538 -1.170944 9 1 0 -3.811444 1.614538 -2.101801 10 1 0 -2.213820 1.614538 -1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247706 4.6392012 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7662801213 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 9.87D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1537395. 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(RHF) = -154.043217449 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0038 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18802 -11.18757 -11.16858 -11.16832 -1.07969 Alpha occ. eigenvalues -- -0.98704 -0.83198 -0.72907 -0.67907 -0.60567 Alpha occ. eigenvalues -- -0.58004 -0.52077 -0.49393 -0.43186 -0.31857 Alpha virt. eigenvalues -- 0.12036 0.26236 0.28061 0.28509 0.33887 Alpha virt. eigenvalues -- 0.36225 0.39894 0.40956 0.48629 0.55715 Alpha virt. eigenvalues -- 0.65756 0.84745 0.93246 0.95435 0.96910 Alpha virt. eigenvalues -- 1.04688 1.07760 1.09077 1.09329 1.12057 Alpha virt. eigenvalues -- 1.13843 1.30519 1.33215 1.38505 1.42030 Alpha virt. eigenvalues -- 1.43238 1.50409 1.60764 1.68103 1.71752 Alpha virt. eigenvalues -- 1.82572 1.96012 2.22558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217132 0.398225 0.394247 0.536158 -0.036797 -0.083646 2 H 0.398225 0.456478 -0.018274 -0.053682 0.001785 -0.001335 3 H 0.394247 -0.018274 0.451959 -0.048977 -0.001445 0.002382 4 C 0.536158 -0.053682 -0.048977 5.210650 0.397313 0.325655 5 H -0.036797 0.001785 -0.001445 0.397313 0.431828 -0.028063 6 C -0.083646 -0.001335 0.002382 0.325655 -0.028063 5.210559 7 H 0.001433 0.000071 -0.000027 -0.028112 0.000169 0.397329 8 C -0.013943 -0.002160 0.000068 -0.082300 0.001405 0.536355 9 H -0.002160 0.003906 -0.000012 -0.001257 0.000069 -0.053741 10 H 0.000069 -0.000011 0.000000 0.002348 -0.000027 -0.048975 7 8 9 10 1 C 0.001433 -0.013943 -0.002160 0.000069 2 H 0.000071 -0.002160 0.003906 -0.000011 3 H -0.000027 0.000068 -0.000012 0.000000 4 C -0.028112 -0.082300 -0.001257 0.002348 5 H 0.000169 0.001405 0.000069 -0.000027 6 C 0.397329 0.536355 -0.053741 -0.048975 7 H 0.432956 -0.037448 0.001813 -0.001467 8 C -0.037448 5.217335 0.398048 0.394426 9 H 0.001813 0.398048 0.457089 -0.018269 10 H -0.001467 0.394426 -0.018269 0.451725 Mulliken charges: 1 1 C -0.410719 2 H 0.214998 3 H 0.220079 4 C -0.257795 5 H 0.233764 6 C -0.256520 7 H 0.233284 8 C -0.411786 9 H 0.214514 10 H 0.220181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024358 4 C -0.024030 6 C -0.023237 8 C 0.022909 Electronic spatial extent (au): = 299.1256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0658 Y= 0.0478 Z= 0.0000 Tot= 0.0814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6730 YY= -22.7870 ZZ= -29.5659 XY= -0.2566 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3357 YY= 2.2216 ZZ= -4.5573 XY= -0.2566 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8690 YYY= 0.7471 ZZZ= 0.0000 XYY= -0.1757 XXY= 0.0877 XXZ= 0.0000 XZZ= 0.0115 YZZ= -0.0137 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.4467 YYYY= -188.3586 ZZZZ= -31.3439 XXXY= -35.6890 XXXZ= 0.0000 YYYX= -33.8232 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.2428 XXZZ= -37.6260 YYZZ= -44.1949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.8094 N-N= 1.047662801213D+02 E-N=-5.671437335336D+02 KE= 1.534650834613D+02 Symmetry A' KE= 1.495538606052D+02 Symmetry A" KE= 3.911222856102D+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 0.015608266 0.000000000 0.047537272 2 1 -0.009234508 0.000000000 -0.001986800 3 1 -0.001363440 0.000000000 -0.004492085 4 6 0.012494905 0.000000000 -0.044533494 5 1 0.002817660 0.000000000 0.002964872 6 6 -0.011159903 0.000000000 -0.043313553 7 1 -0.003051953 0.000000000 0.003284156 8 6 -0.016717704 0.000000000 0.047004936 9 1 0.009267510 0.000000000 -0.002054484 10 1 0.001339166 0.000000000 -0.004410820 ------------------------------------------------------------------- Cartesian Forces: Max 0.047537272 RMS 0.017693469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038104241 RMS 0.015122735 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.43044472D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.20460742 RMS(Int)= 0.01277180 Iteration 2 RMS(Cart)= 0.01593503 RMS(Int)= 0.00003541 Iteration 3 RMS(Cart)= 0.00006882 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.64D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00288 0.00000 -0.00726 -0.00726 2.01475 R2 2.02201 0.00136 0.00000 0.00344 0.00344 2.02544 R3 2.56096 -0.03809 0.00000 -0.06759 -0.06759 2.49337 R4 2.02201 0.00117 0.00000 0.00294 0.00294 2.02495 R5 2.91018 -0.02032 0.00000 -0.06566 -0.06566 2.84451 R6 2.02201 0.00133 0.00000 0.00335 0.00335 2.02535 R7 2.56096 -0.03810 0.00000 -0.06761 -0.06761 2.49335 R8 2.02201 -0.00278 0.00000 -0.00702 -0.00702 2.01499 R9 2.02201 0.00131 0.00000 0.00331 0.00331 2.02532 A1 2.09241 -0.00909 0.00000 -0.04933 -0.04933 2.04309 A2 2.09836 0.00910 0.00000 0.04937 0.04937 2.14773 A3 2.09241 -0.00001 0.00000 -0.00004 -0.00004 2.09237 A4 2.09836 -0.01415 0.00000 -0.05264 -0.05264 2.04572 A5 2.09241 0.03623 0.00000 0.14829 0.14829 2.24070 A6 2.09241 -0.02208 0.00000 -0.09565 -0.09565 1.99677 A7 2.09241 -0.02183 0.00000 -0.09511 -0.09511 1.99731 A8 2.09836 0.03499 0.00000 0.14323 0.14323 2.24159 A9 2.09241 -0.01317 0.00000 -0.04813 -0.04813 2.04429 A10 2.09836 0.00926 0.00000 0.05022 0.05022 2.14857 A11 2.09241 -0.00016 0.00000 -0.00087 -0.00087 2.09154 A12 2.09241 -0.00910 0.00000 -0.04935 -0.04935 2.04307 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.038104 0.000450 NO RMS Force 0.015123 0.000300 NO Maximum Displacement 0.597627 0.001800 NO RMS Displacement 0.204558 0.001200 NO Predicted change in Energy=-1.323633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.305157 1.614538 -1.144323 2 1 0 -5.964405 1.614538 -2.154562 3 1 0 -7.365420 1.614538 -0.987357 4 6 0 -5.487308 1.614538 -0.108936 5 1 0 -5.931402 1.614538 0.866263 6 6 0 -3.982058 1.614538 -0.106898 7 1 0 -3.539994 1.614538 0.869458 8 6 0 -3.160495 1.614538 -1.139328 9 1 0 -3.496793 1.614538 -2.151193 10 1 0 -2.101003 1.614538 -0.977683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066159 0.000000 3 H 1.071819 1.823516 0.000000 4 C 1.319432 2.100525 2.073385 0.000000 5 H 2.045030 3.021006 2.343569 1.071557 0.000000 6 C 2.544216 2.850023 3.496047 1.505252 2.178757 7 H 3.420736 3.875883 4.252252 2.179286 2.391410 8 C 3.144666 2.982049 4.207670 2.544753 3.420573 9 H 2.983404 2.467615 4.039900 2.851835 3.877159 10 H 4.207455 4.038678 5.264426 3.495967 4.251128 6 7 8 9 10 6 C 0.000000 7 H 1.071770 0.000000 8 C 1.319423 2.044318 0.000000 9 H 2.101101 3.020960 1.066287 0.000000 10 H 2.072832 2.341500 1.071752 1.823556 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 -0.522094 -1.562176 0.000000 2 1 0 0.496017 -1.878632 0.000000 3 1 0 -1.271029 -2.328917 0.000000 4 6 0 -0.881109 -0.292526 0.000000 5 1 0 -1.931444 -0.080324 0.000000 6 6 0 0.000000 0.927896 0.000000 7 1 0 -0.531581 1.858548 0.000000 8 6 0 1.318059 0.987875 0.000000 9 1 0 1.940429 0.122067 0.000000 10 1 0 1.808473 1.940842 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6918424 5.4433170 4.3901970 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7173491675 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 9.70D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 0.000000 0.000000 -0.028446 Ang= -3.26 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=1537395. 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(RHF) = -154.052766550 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0022 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 0.003143310 0.000000000 0.004072680 2 1 0.001435763 0.000000000 -0.005303552 3 1 -0.001117594 0.000000000 -0.002143845 4 6 0.014219667 0.000000000 -0.000412897 5 1 0.001504197 0.000000000 0.003797176 6 6 -0.014034144 0.000000000 -0.000275408 7 1 -0.001700656 0.000000000 0.003725045 8 6 -0.003221694 0.000000000 0.003923935 9 1 -0.001425501 0.000000000 -0.005192919 10 1 0.001196652 0.000000000 -0.002190214 ------------------------------------------------------------------- Cartesian Forces: Max 0.014219667 RMS 0.004306418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019185339 RMS 0.004718889 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= -9.55D-03 DEPred=-1.32D-02 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9604D-01 Trust test= 7.21D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01487 0.01488 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15124 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16179 0.21998 0.23929 Eigenvalues --- 0.31781 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38234 0.53930 0.54614 RFO step: Lambda=-2.07275577D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.12065. Iteration 1 RMS(Cart)= 0.05306585 RMS(Int)= 0.00053532 Iteration 2 RMS(Cart)= 0.00077533 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.16D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01475 0.00548 0.00088 0.01149 0.01237 2.02711 R2 2.02544 0.00079 -0.00041 0.00251 0.00210 2.02754 R3 2.49337 0.00050 0.00816 -0.01248 -0.00432 2.48904 R4 2.02495 0.00283 -0.00035 0.00721 0.00686 2.03180 R5 2.84451 -0.01919 0.00792 -0.07083 -0.06291 2.78161 R6 2.02535 0.00269 -0.00040 0.00696 0.00655 2.03191 R7 2.49335 0.00056 0.00816 -0.01239 -0.00424 2.48911 R8 2.01499 0.00538 0.00085 0.01129 0.01213 2.02712 R9 2.02532 0.00085 -0.00040 0.00263 0.00223 2.02755 A1 2.04309 -0.00177 0.00595 -0.01773 -0.01178 2.03131 A2 2.14773 -0.00109 -0.00596 0.00223 -0.00373 2.14400 A3 2.09237 0.00286 0.00001 0.01550 0.01551 2.10788 A4 2.04572 0.00730 0.00635 0.02366 0.03001 2.07573 A5 2.24070 -0.00864 -0.01789 -0.00790 -0.02580 2.21491 A6 1.99677 0.00134 0.01154 -0.01576 -0.00422 1.99255 A7 1.99731 0.00126 0.01148 -0.01617 -0.00470 1.99261 A8 2.24159 -0.00877 -0.01728 -0.00931 -0.02659 2.21500 A9 2.04429 0.00751 0.00581 0.02548 0.03128 2.07557 A10 2.14857 -0.00120 -0.00606 0.00178 -0.00428 2.14430 A11 2.09154 0.00298 0.00011 0.01599 0.01610 2.10764 A12 2.04307 -0.00178 0.00595 -0.01778 -0.01182 2.03125 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.019185 0.000450 NO RMS Force 0.004719 0.000300 NO Maximum Displacement 0.147895 0.001800 NO RMS Displacement 0.053550 0.001200 NO Predicted change in Energy=-1.194940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.259681 1.614538 -1.145095 2 1 0 -5.886718 1.614538 -2.150874 3 1 0 -7.326656 1.614538 -1.032205 4 6 0 -5.470458 1.614538 -0.090583 5 1 0 -5.912184 1.614538 0.889671 6 6 0 -3.998498 1.614538 -0.088203 7 1 0 -3.559865 1.614538 0.893499 8 6 0 -3.205744 1.614538 -1.140111 9 1 0 -3.575055 1.614538 -2.147241 10 1 0 -2.139176 1.614538 -1.023417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072703 0.000000 3 H 1.072930 1.823414 0.000000 4 C 1.317144 2.101920 2.081374 0.000000 5 H 2.064226 3.040652 2.386281 1.075184 0.000000 6 C 2.495991 2.796424 3.459447 1.471963 2.149054 7 H 3.383027 3.831768 4.230490 2.149136 2.352322 8 C 3.053941 2.865181 4.122324 2.496085 3.383021 9 H 2.865574 2.311666 3.913798 2.796855 3.832103 10 H 4.122302 3.913468 5.187487 3.459425 4.230307 6 7 8 9 10 6 C 0.000000 7 H 1.075238 0.000000 8 C 1.317182 2.064212 0.000000 9 H 2.102128 3.040778 1.072707 0.000000 10 H 2.081274 2.385985 1.072934 1.823385 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 -0.523212 -1.518330 0.000000 2 1 0 0.503675 -1.828483 0.000000 3 1 0 -1.257567 -2.300571 0.000000 4 6 0 -0.887063 -0.252439 0.000000 5 1 0 -1.935134 -0.012507 0.000000 6 6 0 0.000000 0.922207 0.000000 7 1 0 -0.517551 1.864692 0.000000 8 6 0 1.317178 0.918783 0.000000 9 1 0 1.896861 0.016193 0.000000 10 1 0 1.868300 1.839354 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0141117 5.7428887 4.5546922 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6827749054 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.96D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000000 0.000000 0.010861 Ang= 1.24 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=1537395. 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(RHF) = -154.053851266 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0019 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 -0.003304288 0.000000000 -0.001422860 2 1 0.000042345 0.000000000 -0.000257115 3 1 -0.000069464 0.000000000 -0.001003624 4 6 -0.000271497 0.000000000 0.003257047 5 1 -0.001230948 0.000000000 -0.000582336 6 6 0.000302446 0.000000000 0.003238719 7 1 0.001205738 0.000000000 -0.000610175 8 6 0.003311571 0.000000000 -0.001363144 9 1 -0.000062662 0.000000000 -0.000241112 10 1 0.000076759 0.000000000 -0.001015402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311571 RMS 0.001327778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004833860 RMS 0.001467581 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-03 DEPred=-1.19D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 8.4853D-01 2.7651D-01 Trust test= 9.08D-01 RLast= 9.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01510 0.01510 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16125 0.16909 0.21999 0.25281 Eigenvalues --- 0.35203 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37981 0.53930 0.56317 RFO step: Lambda=-1.43897968D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.11121. Iteration 1 RMS(Cart)= 0.00831930 RMS(Int)= 0.00003426 Iteration 2 RMS(Cart)= 0.00003849 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.64D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02711 0.00026 -0.00138 0.00251 0.00113 2.02825 R2 2.02754 -0.00004 -0.00023 0.00023 0.00000 2.02754 R3 2.48904 0.00414 0.00048 0.00613 0.00661 2.49565 R4 2.03180 -0.00003 -0.00076 0.00099 0.00023 2.03203 R5 2.78161 0.00483 0.00700 0.00440 0.01140 2.79300 R6 2.03191 -0.00007 -0.00073 0.00085 0.00012 2.03203 R7 2.48911 0.00409 0.00047 0.00607 0.00654 2.49565 R8 2.02712 0.00025 -0.00135 0.00245 0.00111 2.02823 R9 2.02755 -0.00003 -0.00025 0.00026 0.00001 2.02756 A1 2.03131 -0.00071 0.00131 -0.00587 -0.00456 2.02675 A2 2.14400 -0.00061 0.00041 -0.00361 -0.00319 2.14081 A3 2.10788 0.00133 -0.00172 0.00948 0.00775 2.11563 A4 2.07573 -0.00115 -0.00334 -0.00139 -0.00473 2.07100 A5 2.21491 -0.00046 0.00287 -0.00581 -0.00294 2.21197 A6 1.99255 0.00161 0.00047 0.00720 0.00767 2.00022 A7 1.99261 0.00160 0.00052 0.00706 0.00759 2.00020 A8 2.21500 -0.00047 0.00296 -0.00597 -0.00302 2.21199 A9 2.07557 -0.00114 -0.00348 -0.00109 -0.00457 2.07100 A10 2.14430 -0.00066 0.00048 -0.00392 -0.00344 2.14086 A11 2.10764 0.00136 -0.00179 0.00975 0.00796 2.11560 A12 2.03125 -0.00070 0.00131 -0.00583 -0.00452 2.02673 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.004834 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.020919 0.001800 NO RMS Displacement 0.008319 0.001200 NO Predicted change in Energy=-9.059258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.261607 1.614538 -1.144584 2 1 0 -5.882234 1.614538 -2.148604 3 1 0 -7.329729 1.614538 -1.043149 4 6 0 -5.473436 1.614538 -0.084920 5 1 0 -5.922751 1.614538 0.892012 6 6 0 -3.995444 1.614538 -0.082475 7 1 0 -3.549386 1.614538 0.895948 8 6 0 -3.203753 1.614538 -1.139508 9 1 0 -3.579728 1.614538 -2.144794 10 1 0 -2.135967 1.614538 -1.034486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073303 0.000000 3 H 1.072928 1.821338 0.000000 4 C 1.320643 2.103783 2.089024 0.000000 5 H 2.064594 3.040886 2.392579 1.075305 0.000000 6 C 2.502712 2.798011 3.469920 1.477994 2.159661 7 H 3.394099 3.835554 4.248657 2.159646 2.373368 8 C 3.057858 2.862260 4.127101 2.502722 3.394116 9 H 2.862323 2.302509 3.908469 2.798073 3.835616 10 H 4.127108 3.908423 5.193768 3.469924 4.248662 6 7 8 9 10 6 C 0.000000 7 H 1.075304 0.000000 8 C 1.320642 2.064593 0.000000 9 H 2.103801 3.040893 1.073292 0.000000 10 H 2.089014 2.392557 1.072938 1.821325 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 -0.524898 -1.520226 0.000000 2 1 0 0.504105 -1.825402 0.000000 3 1 0 -1.251732 -2.309458 0.000000 4 6 0 -0.892021 -0.251636 0.000000 5 1 0 -1.941757 -0.018541 0.000000 6 6 0 0.000000 0.926823 0.000000 7 1 0 -0.509354 1.873838 0.000000 8 6 0 1.320612 0.917926 0.000000 9 1 0 1.893748 0.010473 0.000000 10 1 0 1.882833 1.831766 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8680599 5.7225949 4.5356679 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4574924593 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 9.12D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000574 Ang= 0.07 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=1537395. 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(RHF) = -154.053940709 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0021 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 0.000401704 0.000000000 0.000517479 2 1 -0.000006483 0.000000000 0.000103948 3 1 0.000158100 0.000000000 0.000004430 4 6 -0.000642138 0.000000000 -0.000320865 5 1 -0.000132742 0.000000000 -0.000307846 6 6 0.000637668 0.000000000 -0.000314931 7 1 0.000136177 0.000000000 -0.000307583 8 6 -0.000387091 0.000000000 0.000523964 9 1 -0.000000751 0.000000000 0.000098738 10 1 -0.000164442 0.000000000 0.000002666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642138 RMS 0.000269124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832404 RMS 0.000254781 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.94D-05 DEPred=-9.06D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.4853D-01 7.2439D-02 Trust test= 9.87D-01 RLast= 2.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01502 0.01503 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14222 0.16000 0.16000 Eigenvalues --- 0.16000 0.16133 0.16270 0.21999 0.23373 Eigenvalues --- 0.35159 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37244 0.38045 0.53930 0.65683 RFO step: Lambda=-5.97205959D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00251432 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.60D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02825 -0.00010 0.00000 -0.00020 -0.00020 2.02805 R2 2.02754 -0.00016 0.00000 -0.00041 -0.00041 2.02713 R3 2.49565 -0.00083 0.00000 -0.00135 -0.00134 2.49431 R4 2.03203 -0.00022 0.00000 -0.00057 -0.00057 2.03146 R5 2.79300 0.00022 0.00000 0.00094 0.00095 2.79395 R6 2.03203 -0.00022 0.00000 -0.00057 -0.00057 2.03146 R7 2.49565 -0.00083 0.00000 -0.00135 -0.00134 2.49431 R8 2.02823 -0.00009 0.00000 -0.00018 -0.00018 2.02805 R9 2.02756 -0.00016 0.00000 -0.00043 -0.00043 2.02713 A1 2.02675 0.00003 0.00000 0.00000 0.00000 2.02675 A2 2.14081 -0.00003 0.00000 -0.00026 -0.00026 2.14055 A3 2.11563 -0.00001 0.00000 0.00025 0.00026 2.11589 A4 2.07100 -0.00010 0.00000 -0.00098 -0.00098 2.07002 A5 2.21197 -0.00030 0.00000 -0.00146 -0.00146 2.21051 A6 2.00022 0.00040 0.00000 0.00244 0.00244 2.00266 A7 2.00020 0.00041 0.00000 0.00246 0.00246 2.00266 A8 2.21199 -0.00030 0.00000 -0.00148 -0.00148 2.21051 A9 2.07100 -0.00010 0.00000 -0.00098 -0.00098 2.07002 A10 2.14086 -0.00004 0.00000 -0.00031 -0.00031 2.14055 A11 2.11560 0.00000 0.00000 0.00029 0.00029 2.11589 A12 2.02673 0.00004 0.00000 0.00002 0.00002 2.02675 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000832 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.006567 0.001800 NO RMS Displacement 0.002514 0.001200 NO Predicted change in Energy=-2.985964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.259870 1.614538 -1.144326 2 1 0 -5.878800 1.614538 -2.147591 3 1 0 -7.327949 1.614538 -1.044757 4 6 0 -5.473683 1.614538 -0.084076 5 1 0 -5.925265 1.614538 0.891477 6 6 0 -3.995190 1.614538 -0.081612 7 1 0 -3.546866 1.614538 0.895440 8 6 0 -3.205477 1.614538 -1.139236 9 1 0 -3.583203 1.614538 -2.143764 10 1 0 -2.137734 1.614538 -1.036114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073198 0.000000 3 H 1.072709 1.821064 0.000000 4 C 1.319932 2.102906 2.088351 0.000000 5 H 2.063118 3.039423 2.390926 1.075002 0.000000 6 C 2.501627 2.795757 3.469140 1.478495 2.161502 7 H 3.394266 3.833791 4.249818 2.161498 2.378402 8 C 3.054397 2.857173 4.123554 2.501624 3.394266 9 H 2.857170 2.295600 3.902683 2.795751 3.833789 10 H 4.123556 3.902685 5.190221 3.469139 4.249823 6 7 8 9 10 6 C 0.000000 7 H 1.075000 0.000000 8 C 1.319930 2.063118 0.000000 9 H 2.102903 3.039421 1.073197 0.000000 10 H 2.088352 2.390932 1.072711 1.821062 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 1.319885 -0.916150 0.000000 2 1 0 1.891126 -0.007614 0.000000 3 1 0 1.883823 -1.828663 0.000000 4 6 0 0.000000 -0.927317 0.000000 5 1 0 -0.506646 -1.875442 0.000000 6 6 0 -0.892613 0.251321 0.000000 7 1 0 -1.942561 0.020592 0.000000 8 6 0 -0.524150 1.518779 0.000000 9 1 0 0.505200 1.822410 0.000000 10 1 0 -1.249671 2.308923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8594617 5.7317156 4.5410247 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4965497164 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 9.09D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.797265 0.000000 0.000000 -0.603630 Ang= -74.26 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") Keep R1 ints in memory in symmetry-blocked form, NReq=1537395. 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(RHF) = -154.053943173 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0021 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 -0.000024611 0.000000000 -0.000204897 2 1 -0.000046484 0.000000000 0.000007446 3 1 -0.000010010 0.000000000 0.000010862 4 6 0.000052267 0.000000000 0.000174139 5 1 0.000047267 0.000000000 0.000012462 6 6 -0.000055677 0.000000000 0.000174836 7 1 -0.000046211 0.000000000 0.000013340 8 6 0.000028308 0.000000000 -0.000206235 9 1 0.000046052 0.000000000 0.000006893 10 1 0.000009098 0.000000000 0.000011154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206235 RMS 0.000073521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200723 RMS 0.000056279 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.46D-06 DEPred=-2.99D-06 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-03 DXNew= 8.4853D-01 1.4742D-02 Trust test= 8.25D-01 RLast= 4.91D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01500 0.01500 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14425 0.15660 0.16000 Eigenvalues --- 0.16000 0.16000 0.17572 0.21999 0.22724 Eigenvalues --- 0.35588 0.36990 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37760 0.53930 0.71348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.49481719D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85098 0.14902 Iteration 1 RMS(Cart)= 0.00038100 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.85D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 -0.00002 0.00003 -0.00010 -0.00007 2.02798 R2 2.02713 0.00001 0.00006 -0.00004 0.00002 2.02714 R3 2.49431 0.00020 0.00020 0.00007 0.00027 2.49458 R4 2.03146 -0.00001 0.00009 -0.00012 -0.00003 2.03143 R5 2.79395 -0.00002 -0.00014 0.00009 -0.00005 2.79390 R6 2.03146 -0.00001 0.00009 -0.00012 -0.00003 2.03143 R7 2.49431 0.00020 0.00020 0.00008 0.00028 2.49458 R8 2.02805 -0.00002 0.00003 -0.00010 -0.00007 2.02798 R9 2.02713 0.00001 0.00006 -0.00005 0.00002 2.02714 A1 2.02675 -0.00002 0.00000 -0.00006 -0.00006 2.02668 A2 2.14055 0.00006 0.00004 0.00030 0.00034 2.14089 A3 2.11589 -0.00004 -0.00004 -0.00024 -0.00028 2.11561 A4 2.07002 0.00004 0.00015 0.00007 0.00021 2.07023 A5 2.21051 0.00002 0.00022 -0.00013 0.00009 2.21060 A6 2.00266 -0.00006 -0.00036 0.00006 -0.00030 2.00236 A7 2.00266 -0.00006 -0.00037 0.00007 -0.00030 2.00236 A8 2.21051 0.00003 0.00022 -0.00013 0.00009 2.21060 A9 2.07002 0.00004 0.00015 0.00006 0.00021 2.07023 A10 2.14055 0.00006 0.00005 0.00029 0.00034 2.14089 A11 2.11589 -0.00004 -0.00004 -0.00024 -0.00028 2.11561 A12 2.02675 -0.00002 0.00000 -0.00006 -0.00006 2.02668 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000201 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001156 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.189990D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0727 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3199 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.075 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4785 -DE/DX = 0.0 ! ! R6 R(6,7) 1.075 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3199 -DE/DX = 0.0002 ! ! R8 R(8,9) 1.0732 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1241 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6444 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.2315 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.6033 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.6528 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.7439 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 114.7437 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 126.6527 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.6036 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.6444 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 121.2317 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.124 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 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 -6.259870 1.614538 -1.144326 2 1 0 -5.878800 1.614538 -2.147591 3 1 0 -7.327949 1.614538 -1.044757 4 6 0 -5.473683 1.614538 -0.084076 5 1 0 -5.925265 1.614538 0.891477 6 6 0 -3.995190 1.614538 -0.081612 7 1 0 -3.546866 1.614538 0.895440 8 6 0 -3.205477 1.614538 -1.139236 9 1 0 -3.583203 1.614538 -2.143764 10 1 0 -2.137734 1.614538 -1.036114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073198 0.000000 3 H 1.072709 1.821064 0.000000 4 C 1.319932 2.102906 2.088351 0.000000 5 H 2.063118 3.039423 2.390926 1.075002 0.000000 6 C 2.501627 2.795757 3.469140 1.478495 2.161502 7 H 3.394266 3.833791 4.249818 2.161498 2.378402 8 C 3.054397 2.857173 4.123554 2.501624 3.394266 9 H 2.857170 2.295600 3.902683 2.795751 3.833789 10 H 4.123556 3.902685 5.190221 3.469139 4.249823 6 7 8 9 10 6 C 0.000000 7 H 1.075000 0.000000 8 C 1.319930 2.063118 0.000000 9 H 2.102903 3.039421 1.073197 0.000000 10 H 2.088352 2.390932 1.072711 1.821062 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 1.319885 -0.916150 0.000000 2 1 0 1.891126 -0.007614 0.000000 3 1 0 1.883823 -1.828663 0.000000 4 6 0 0.000000 -0.927317 0.000000 5 1 0 -0.506646 -1.875442 0.000000 6 6 0 -0.892613 0.251321 0.000000 7 1 0 -1.942561 0.020592 0.000000 8 6 0 -0.524150 1.518779 0.000000 9 1 0 0.505200 1.822410 0.000000 10 1 0 -1.249671 2.308923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8594617 5.7317156 4.5410247 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17782 -11.17730 -11.16569 -11.16561 -1.09061 Alpha occ. eigenvalues -- -1.00022 -0.84103 -0.72718 -0.67657 -0.61703 Alpha occ. eigenvalues -- -0.58722 -0.51511 -0.48955 -0.44453 -0.32539 Alpha virt. eigenvalues -- 0.12365 0.27050 0.28343 0.28713 0.33427 Alpha virt. eigenvalues -- 0.38229 0.38745 0.40188 0.51442 0.57173 Alpha virt. eigenvalues -- 0.66834 0.83496 0.90954 0.96421 0.97087 Alpha virt. eigenvalues -- 1.03803 1.08827 1.10734 1.12663 1.13214 Alpha virt. eigenvalues -- 1.14097 1.31379 1.32315 1.38039 1.40612 Alpha virt. eigenvalues -- 1.44638 1.49709 1.60663 1.68695 1.69143 Alpha virt. eigenvalues -- 1.83644 1.97943 2.22964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193134 0.398309 0.396542 0.541573 -0.040414 -0.080334 2 H 0.398309 0.460392 -0.021424 -0.052874 0.002146 -0.001508 3 H 0.396542 -0.021424 0.457689 -0.050331 -0.002513 0.002446 4 C 0.541573 -0.052874 -0.050331 5.209040 0.401720 0.319462 5 H -0.040414 0.002146 -0.002513 0.401720 0.446980 -0.038471 6 C -0.080334 -0.001508 0.002446 0.319462 -0.038471 5.209040 7 H 0.001917 0.000058 -0.000040 -0.038471 -0.000475 0.401720 8 C -0.003584 0.000689 -0.000039 -0.080335 0.001917 0.541573 9 H 0.000689 0.002524 -0.000031 -0.001508 0.000058 -0.052874 10 H -0.000039 -0.000031 0.000000 0.002446 -0.000040 -0.050331 7 8 9 10 1 C 0.001917 -0.003584 0.000689 -0.000039 2 H 0.000058 0.000689 0.002524 -0.000031 3 H -0.000040 -0.000039 -0.000031 0.000000 4 C -0.038471 -0.080335 -0.001508 0.002446 5 H -0.000475 0.001917 0.000058 -0.000040 6 C 0.401720 0.541573 -0.052874 -0.050331 7 H 0.446979 -0.040413 0.002146 -0.002513 8 C -0.040413 5.193133 0.398310 0.396542 9 H 0.002146 0.398310 0.460392 -0.021425 10 H -0.002513 0.396542 -0.021425 0.457689 Mulliken charges: 1 1 C -0.407793 2 H 0.211720 3 H 0.217703 4 C -0.250721 5 H 0.229092 6 C -0.250722 7 H 0.229092 8 C -0.407792 9 H 0.211720 10 H 0.217703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021629 4 C -0.021630 6 C -0.021630 8 C 0.021630 Electronic spatial extent (au): = 304.7449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0272 Y= -0.0206 Z= 0.0000 Tot= 0.0342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6646 YY= -22.7669 ZZ= -29.2812 XY= 0.1815 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2396 YY= 2.1374 ZZ= -4.3770 XY= 0.1815 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1110 YYY= 0.2770 ZZZ= 0.0000 XYY= -0.1065 XXY= -0.2736 XXZ= 0.0000 XZZ= -0.0215 YZZ= -0.0162 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.6994 YYYY= -200.9501 ZZZZ= -30.8453 XXXY= 41.7604 XXXZ= 0.0000 YYYX= 38.5985 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.9950 XXZZ= -36.4749 YYZZ= -46.4514 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.7169 N-N= 1.054965497164D+02 E-N=-5.688321820117D+02 KE= 1.537329077391D+02 Symmetry A' KE= 1.497813593704D+02 Symmetry A" KE= 3.951548368692D+00 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RHF|3-21G|C4H6|DL2613|29-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||cisbutadi ene_opt||0,1|C,-6.259870052,1.61453773,-1.1443259677|H,-5.8788000623,1 .61453773,-2.1475907386|H,-7.3279485737,1.61453773,-1.0447572864|C,-5. 4736825148,1.61453773,-0.084075939|H,-5.9252645099,1.61453773,0.891477 0505|C,-3.9951897884,1.61453773,-0.0816121544|H,-3.5468655383,1.614537 73,0.8954400946|C,-3.2054768346,1.61453773,-1.1392363842|H,-3.58320319 59,1.61453773,-2.1437637049|H,-2.13773433,1.61453773,-1.0361143799||Ve rsion=EM64W-G09RevD.01|State=1-A'|HF=-154.0539432|RMSD=8.531e-009|RMSF =7.352e-005|Dipole=-0.0000216,0.,0.0134426|Quadrupole=1.4868711,-3.254 1814,1.7673102,0.,-0.0004732,0.|PG=CS [SG(C4H6)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 16:15:39 2015.