Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5664. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cis butadiene\HF\KK_ HF_buta.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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; ------------------- KK_cis_butadiene_HF ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -1.50314 -0.50979 C 0. -0.72473 0.57487 H 0. -1.10625 -1.53316 H 0. -2.59848 -0.43788 H 0. -1.18336 1.58052 C 0. 0.72473 0.57487 C 0. 1.50314 -0.50979 H 0. 1.18336 1.58052 H 0. 2.59848 -0.43788 H 0. 1.10625 -1.53316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 estimate D2E/DX2 ! ! R2 R(1,3) 1.0976 estimate D2E/DX2 ! ! R3 R(1,4) 1.0977 estimate D2E/DX2 ! ! R4 R(2,5) 1.1053 estimate D2E/DX2 ! ! R5 R(2,6) 1.4495 estimate D2E/DX2 ! ! R6 R(6,7) 1.3351 estimate D2E/DX2 ! ! R7 R(6,8) 1.1053 estimate D2E/DX2 ! ! R8 R(7,9) 1.0977 estimate D2E/DX2 ! ! R9 R(7,10) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.1366 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.909 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.9544 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.8193 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.6653 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5154 estimate D2E/DX2 ! ! A7 A(2,6,7) 125.6653 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5154 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8193 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.909 estimate D2E/DX2 ! ! A11 A(6,7,10) 123.1366 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.9544 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 179.9999 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 179.9999 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -0.0001 estimate D2E/DX2 ! ! D9 D(2,6,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,6,7,10) -0.0001 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.0001 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 180.0 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 0.000000 -1.503144 -0.509788 2 6 0 0.000000 -0.724732 0.574873 3 1 0 -0.000001 -1.106245 -1.533155 4 1 0 0.000000 -2.598476 -0.437876 5 1 0 0.000001 -1.183360 1.580524 6 6 0 0.000000 0.724732 0.574873 7 6 0 0.000000 1.503144 -0.509788 8 1 0 -0.000001 1.183360 1.580524 9 1 0 0.000000 2.598476 -0.437876 10 1 0 0.000001 1.106245 -1.533155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097638 2.142273 0.000000 4 H 1.097690 2.129924 1.851051 0.000000 5 H 2.114631 1.105293 3.114634 2.465054 0.000000 6 C 2.477886 1.449464 2.792178 3.474100 2.156884 7 C 3.006288 2.477886 2.802890 4.102250 3.403925 8 H 3.403925 2.156884 3.864879 4.286750 2.366720 9 H 4.102250 3.474100 3.863236 5.196952 4.286750 10 H 2.802890 2.792178 2.212490 3.863236 3.864879 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105293 2.114631 0.000000 9 H 2.129924 1.097690 2.465054 0.000000 10 H 2.142273 1.097638 3.114634 1.851051 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503144 -0.509788 2 6 0 0.000000 0.724732 0.574873 3 1 0 0.000001 1.106245 -1.533155 4 1 0 0.000000 2.598476 -0.437876 5 1 0 -0.000001 1.183360 1.580524 6 6 0 0.000000 -0.724732 0.574873 7 6 0 0.000000 -1.503144 -0.509788 8 1 0 0.000001 -1.183360 1.580524 9 1 0 0.000000 -2.598476 -0.437876 10 1 0 -0.000001 -1.106245 -1.533155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827886 5.8949106 4.5923256 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0840291242 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 4.63D-03 NBF= 24 24 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=1537155. 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) = -154.049502312 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18227 -11.18172 -11.17394 -11.17383 -1.09072 Alpha occ. eigenvalues -- -0.98874 -0.84138 -0.71740 -0.66981 -0.61603 Alpha occ. eigenvalues -- -0.57492 -0.50700 -0.49010 -0.44624 -0.31939 Alpha virt. eigenvalues -- 0.11718 0.26174 0.27718 0.28266 0.32975 Alpha virt. eigenvalues -- 0.37137 0.38896 0.39423 0.50673 0.57718 Alpha virt. eigenvalues -- 0.67298 0.85304 0.90858 0.96399 0.97880 Alpha virt. eigenvalues -- 1.03983 1.08291 1.09724 1.11753 1.12846 Alpha virt. eigenvalues -- 1.12849 1.29167 1.29693 1.36092 1.37974 Alpha virt. eigenvalues -- 1.43969 1.51149 1.58752 1.66454 1.70876 Alpha virt. eigenvalues -- 1.82474 1.96375 2.22170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191976 0.543215 0.395514 0.392011 -0.034053 -0.086084 2 C 0.543215 5.228471 -0.051429 -0.046870 0.398829 0.304138 3 H 0.395514 -0.051429 0.465244 -0.022095 0.001805 -0.000952 4 H 0.392011 -0.046870 -0.022095 0.462969 -0.002254 0.002386 5 H -0.034053 0.398829 0.001805 -0.002254 0.447457 -0.040506 6 C -0.086084 0.304138 -0.000952 0.002386 -0.040506 5.228471 7 C -0.005671 -0.086084 0.000276 -0.000018 0.002012 0.543215 8 H 0.002012 -0.040506 0.000051 -0.000039 -0.000842 0.398829 9 H -0.000018 0.002386 -0.000028 0.000000 -0.000039 -0.046870 10 H 0.000276 -0.000952 0.002716 -0.000028 0.000051 -0.051429 7 8 9 10 1 C -0.005671 0.002012 -0.000018 0.000276 2 C -0.086084 -0.040506 0.002386 -0.000952 3 H 0.000276 0.000051 -0.000028 0.002716 4 H -0.000018 -0.000039 0.000000 -0.000028 5 H 0.002012 -0.000842 -0.000039 0.000051 6 C 0.543215 0.398829 -0.046870 -0.051429 7 C 5.191976 -0.034053 0.392011 0.395514 8 H -0.034053 0.447457 -0.002254 0.001805 9 H 0.392011 -0.002254 0.462969 -0.022095 10 H 0.395514 0.001805 -0.022095 0.465244 Mulliken charges: 1 1 C -0.399178 2 C -0.251198 3 H 0.208898 4 H 0.213937 5 H 0.227540 6 C -0.251198 7 C -0.399178 8 H 0.227540 9 H 0.213937 10 H 0.208898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023658 2 C -0.023658 6 C -0.023658 7 C 0.023658 Electronic spatial extent (au): = 303.4331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0096 Tot= 0.0096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5247 YY= -23.1665 ZZ= -22.4132 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4899 YY= 1.8683 ZZ= 2.6216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5191 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0347 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5807 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1934 YYYY= -251.5255 ZZZZ= -92.5901 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.3487 XXZZ= -24.1186 YYZZ= -61.5568 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.050840291242D+02 E-N=-5.677905834124D+02 KE= 1.534705010620D+02 Symmetry A KE= 7.793683147531D+01 Symmetry B KE= 7.553366958673D+01 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 -0.000000119 -0.006365173 0.001407923 2 6 0.000000159 -0.032928690 0.001239856 3 1 0.000000037 -0.004911981 0.017295694 4 1 0.000000028 0.017721278 0.000717030 5 1 -0.000000052 0.005193703 -0.020660503 6 6 -0.000000159 0.032928690 0.001239856 7 6 0.000000119 0.006365173 0.001407923 8 1 0.000000052 -0.005193702 -0.020660503 9 1 -0.000000028 -0.017721278 0.000717030 10 1 -0.000000037 0.004911981 0.017295694 ------------------------------------------------------------------- Cartesian Forces: Max 0.032928690 RMS 0.012165500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021290863 RMS 0.010480655 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 --- 0.33103 0.33103 0.33939 0.33939 0.33945 Eigenvalues --- 0.33945 0.38315 0.58324 0.58324 RFO step: Lambda=-9.92021431D-03 EMin= 1.43444188D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06080093 RMS(Int)= 0.00068719 Iteration 2 RMS(Cart)= 0.00134325 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.80D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 -0.01954 0.00000 -0.03293 -0.03293 2.48998 R2 2.07423 -0.01790 0.00000 -0.05124 -0.05124 2.02300 R3 2.07433 -0.01764 0.00000 -0.05049 -0.05049 2.02384 R4 2.08870 -0.02095 0.00000 -0.06145 -0.06145 2.02725 R5 2.73909 0.02129 0.00000 0.05417 0.05417 2.79326 R6 2.52292 -0.01954 0.00000 -0.03293 -0.03293 2.48998 R7 2.08870 -0.02095 0.00000 -0.06145 -0.06145 2.02725 R8 2.07433 -0.01764 0.00000 -0.05049 -0.05049 2.02384 R9 2.07423 -0.01790 0.00000 -0.05124 -0.05124 2.02300 A1 2.14914 -0.00102 0.00000 -0.00599 -0.00599 2.14315 A2 2.12771 -0.00144 0.00000 -0.00846 -0.00846 2.11926 A3 2.00633 0.00246 0.00000 0.01445 0.01445 2.02078 A4 2.09124 -0.00794 0.00000 -0.04070 -0.04070 2.05055 A5 2.19327 0.00784 0.00000 0.03410 0.03410 2.22737 A6 1.99867 0.00010 0.00000 0.00660 0.00660 2.00527 A7 2.19327 0.00784 0.00000 0.03410 0.03410 2.22737 A8 1.99867 0.00010 0.00000 0.00660 0.00660 2.00527 A9 2.09124 -0.00794 0.00000 -0.04070 -0.04070 2.05055 A10 2.12771 -0.00144 0.00000 -0.00846 -0.00846 2.11926 A11 2.14914 -0.00102 0.00000 -0.00599 -0.00599 2.14315 A12 2.00633 0.00246 0.00000 0.01445 0.01445 2.02078 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021291 0.000450 NO RMS Force 0.010481 0.000300 NO Maximum Displacement 0.147831 0.001800 NO RMS Displacement 0.060062 0.001200 NO Predicted change in Energy=-5.105755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.543364 -0.498579 2 6 0 0.000000 -0.739063 0.545109 3 1 0 -0.000001 -1.184474 -1.507151 4 1 0 0.000000 -2.608083 -0.383015 5 1 0 0.000001 -1.190627 1.518214 6 6 0 0.000000 0.739063 0.545109 7 6 0 0.000000 1.543364 -0.498579 8 1 0 -0.000001 1.190627 1.518214 9 1 0 0.000000 2.608083 -0.383015 10 1 0 0.000001 1.184474 -1.507151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317643 0.000000 3 H 1.070523 2.100038 0.000000 4 H 1.070972 2.086779 1.813931 0.000000 5 H 2.047407 1.072773 3.025371 2.371466 0.000000 6 C 2.509733 1.478127 2.812786 3.473442 2.161166 7 C 3.086728 2.509733 2.908318 4.153055 3.397375 8 H 3.397375 2.161166 3.846288 4.247925 2.381253 9 H 4.153055 3.473442 3.955650 5.216166 4.247925 10 H 2.908318 2.812786 2.368947 3.955650 3.846288 6 7 8 9 10 6 C 0.000000 7 C 1.317643 0.000000 8 H 1.072773 2.047407 0.000000 9 H 2.086779 1.070972 2.371466 0.000000 10 H 2.100038 1.070523 3.025371 1.813931 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.543364 -0.492394 2 6 0 0.000000 0.739063 0.551294 3 1 0 0.000001 1.184474 -1.500966 4 1 0 0.000000 2.608083 -0.376830 5 1 0 -0.000001 1.190627 1.524399 6 6 0 0.000000 -0.739063 0.551294 7 6 0 0.000000 -1.543364 -0.492394 8 1 0 0.000001 -1.190627 1.524399 9 1 0 0.000000 -2.608083 -0.376830 10 1 0 -0.000001 -1.184474 -1.500966 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3469061 5.6358362 4.5007562 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4299503722 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 4.58D-03 NBF= 24 24 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cis butadiene\HF\KK_HF_buta.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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=1537155. 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) = -154.053734183 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.000000004 0.000912354 -0.003643110 2 6 0.000000013 0.000186464 0.002218652 3 1 -0.000000003 0.001281488 -0.002185814 4 1 0.000000000 -0.001231733 0.000895554 5 1 0.000000002 0.001048999 0.002714717 6 6 -0.000000013 -0.000186464 0.002218652 7 6 0.000000004 -0.000912354 -0.003643110 8 1 -0.000000002 -0.001048999 0.002714717 9 1 0.000000000 0.001231733 0.000895554 10 1 0.000000003 -0.001281488 -0.002185814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003643110 RMS 0.001555015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004466761 RMS 0.001993995 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= -4.23D-03 DEPred=-5.11D-03 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1407D-01 Trust test= 8.29D-01 RLast= 1.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02208 0.02208 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.15864 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16377 0.22000 0.23102 Eigenvalues --- 0.33103 0.33341 0.33856 0.33939 0.33945 Eigenvalues --- 0.35957 0.39186 0.58324 0.60131 RFO step: Lambda=-1.88623007D-04 EMin= 1.43444188D-02 Quartic linear search produced a step of -0.13429. Iteration 1 RMS(Cart)= 0.02241545 RMS(Int)= 0.00011672 Iteration 2 RMS(Cart)= 0.00020536 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48998 0.00332 0.00442 -0.00031 0.00411 2.49410 R2 2.02300 0.00249 0.00688 -0.00199 0.00489 2.02788 R3 2.02384 0.00132 0.00678 -0.00485 0.00193 2.02578 R4 2.02725 0.00202 0.00825 -0.00473 0.00352 2.03077 R5 2.79326 -0.00220 -0.00727 0.00380 -0.00348 2.78978 R6 2.48998 0.00332 0.00442 -0.00031 0.00411 2.49410 R7 2.02725 0.00202 0.00825 -0.00473 0.00352 2.03077 R8 2.02384 0.00132 0.00678 -0.00485 0.00193 2.02578 R9 2.02300 0.00249 0.00688 -0.00199 0.00489 2.02788 A1 2.14315 -0.00013 0.00080 -0.00173 -0.00093 2.14222 A2 2.11926 -0.00070 0.00114 -0.00525 -0.00412 2.11514 A3 2.02078 0.00083 -0.00194 0.00698 0.00504 2.02582 A4 2.05055 0.00436 0.00547 0.01332 0.01879 2.06933 A5 2.22737 -0.00447 -0.00458 -0.01185 -0.01643 2.21094 A6 2.00527 0.00011 -0.00089 -0.00147 -0.00235 2.00291 A7 2.22737 -0.00447 -0.00458 -0.01185 -0.01643 2.21094 A8 2.00527 0.00011 -0.00089 -0.00147 -0.00235 2.00291 A9 2.05055 0.00436 0.00547 0.01332 0.01879 2.06933 A10 2.11926 -0.00070 0.00114 -0.00525 -0.00412 2.11514 A11 2.14315 -0.00013 0.00080 -0.00173 -0.00093 2.14222 A12 2.02078 0.00083 -0.00194 0.00698 0.00504 2.02582 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004467 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.066594 0.001800 NO RMS Displacement 0.022548 0.001200 NO Predicted change in Energy=-2.049101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.526485 -0.503245 2 6 0 0.000000 -0.738143 0.555263 3 1 0 -0.000001 -1.149234 -1.507857 4 1 0 0.000000 -2.593565 -0.400704 5 1 0 0.000001 -1.188195 1.531121 6 6 0 0.000000 0.738143 0.555263 7 6 0 0.000000 1.526485 -0.503245 8 1 0 -0.000001 1.188195 1.531121 9 1 0 0.000000 2.593565 -0.400704 10 1 0 0.000001 1.149234 -1.507857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319818 0.000000 3 H 1.073110 2.103677 0.000000 4 H 1.071996 2.087214 1.819858 0.000000 5 H 2.062300 1.074638 3.039227 2.388935 0.000000 6 C 2.499796 1.476287 2.796186 3.466144 2.159416 7 C 3.052970 2.499796 2.858097 4.121326 3.392364 8 H 3.392364 2.159416 3.833922 4.246606 2.376391 9 H 4.121326 3.466144 3.903118 5.187131 4.246606 10 H 2.858097 2.796186 2.298467 3.903118 3.833922 6 7 8 9 10 6 C 0.000000 7 C 1.319818 0.000000 8 H 1.074638 2.062300 0.000000 9 H 2.087214 1.071996 2.388935 0.000000 10 H 2.103677 1.073110 3.039227 1.819858 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.526485 -0.498889 2 6 0 0.000000 0.738143 0.559618 3 1 0 0.000001 1.149234 -1.503501 4 1 0 0.000000 2.593565 -0.396348 5 1 0 -0.000001 1.188195 1.535476 6 6 0 0.000000 -0.738143 0.559618 7 6 0 0.000000 -1.526485 -0.498889 8 1 0 0.000001 -1.188195 1.535476 9 1 0 0.000000 -2.593565 -0.396348 10 1 0 -0.000001 -1.149234 -1.503501 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8729915 5.7386009 4.5459301 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.5466624054 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 4.54D-03 NBF= 24 24 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cis butadiene\HF\KK_HF_buta.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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=1537155. 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) = -154.053938909 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0020 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 0.000000009 0.000048901 -0.000357099 2 6 -0.000000021 -0.000858313 0.000017157 3 1 -0.000000004 0.000153810 0.000015014 4 1 -0.000000001 -0.000582412 0.000055918 5 1 0.000000009 -0.000098959 0.000269010 6 6 0.000000021 0.000858313 0.000017157 7 6 -0.000000009 -0.000048901 -0.000357099 8 1 -0.000000009 0.000098959 0.000269010 9 1 0.000000001 0.000582412 0.000055918 10 1 0.000000004 -0.000153810 0.000015014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858313 RMS 0.000296117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001336973 RMS 0.000310584 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= -2.05D-04 DEPred=-2.05D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 8.4853D-01 1.1500D-01 Trust test= 9.99D-01 RLast= 3.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02216 0.02216 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.15510 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16484 0.22000 0.23189 Eigenvalues --- 0.33103 0.33263 0.33910 0.33939 0.33945 Eigenvalues --- 0.34722 0.42344 0.58324 0.59000 RFO step: Lambda=-8.72743482D-06 EMin= 1.43444188D-02 Quartic linear search produced a step of 0.00869. Iteration 1 RMS(Cart)= 0.00135301 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.49D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49410 0.00046 0.00004 0.00081 0.00084 2.49494 R2 2.02788 0.00004 0.00004 0.00013 0.00017 2.02805 R3 2.02578 0.00059 0.00002 0.00171 0.00173 2.02750 R4 2.03077 0.00029 0.00003 0.00085 0.00088 2.03165 R5 2.78978 0.00134 -0.00003 0.00351 0.00348 2.79326 R6 2.49410 0.00046 0.00004 0.00081 0.00084 2.49494 R7 2.03077 0.00029 0.00003 0.00085 0.00088 2.03165 R8 2.02578 0.00059 0.00002 0.00171 0.00173 2.02750 R9 2.02788 0.00004 0.00004 0.00013 0.00017 2.02805 A1 2.14222 -0.00020 -0.00001 -0.00128 -0.00129 2.14093 A2 2.11514 0.00010 -0.00004 0.00058 0.00054 2.11568 A3 2.02582 0.00010 0.00004 0.00070 0.00075 2.02657 A4 2.06933 0.00001 0.00016 0.00023 0.00039 2.06972 A5 2.21094 0.00004 -0.00014 0.00001 -0.00013 2.21081 A6 2.00291 -0.00004 -0.00002 -0.00024 -0.00026 2.00265 A7 2.21094 0.00004 -0.00014 0.00001 -0.00013 2.21081 A8 2.00291 -0.00004 -0.00002 -0.00024 -0.00026 2.00265 A9 2.06933 0.00001 0.00016 0.00023 0.00039 2.06972 A10 2.11514 0.00010 -0.00004 0.00058 0.00054 2.11568 A11 2.14222 -0.00020 -0.00001 -0.00128 -0.00129 2.14093 A12 2.02582 0.00010 0.00004 0.00070 0.00075 2.02657 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.003833 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-4.380643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.527536 -0.503501 2 6 0 0.000000 -0.739065 0.555465 3 1 0 -0.000001 -1.148826 -1.507661 4 1 0 0.000000 -2.595594 -0.401591 5 1 0 0.000001 -1.189055 1.531865 6 6 0 0.000000 0.739065 0.555465 7 6 0 0.000000 1.527536 -0.503501 8 1 0 -0.000001 1.189055 1.531865 9 1 0 0.000000 2.595594 -0.401591 10 1 0 0.000001 1.148826 -1.507660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 H 1.073200 2.103424 0.000000 4 H 1.072909 2.088697 1.821134 0.000000 5 H 2.063319 1.075104 3.039792 2.390942 0.000000 6 C 2.501777 1.478130 2.796537 3.469280 2.161251 7 C 3.055072 2.501777 2.858539 4.124389 3.394493 8 H 3.394493 2.161251 3.834632 4.249920 2.378110 9 H 4.124389 3.469280 3.904365 5.191188 4.249920 10 H 2.858539 2.796537 2.297651 3.904365 3.834632 6 7 8 9 10 6 C 0.000000 7 C 1.320264 0.000000 8 H 1.075104 2.063319 0.000000 9 H 2.088697 1.072909 2.390942 0.000000 10 H 2.103424 1.073200 3.039792 1.821134 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.527536 -0.499128 2 6 0 0.000000 0.739065 0.559838 3 1 0 0.000001 1.148826 -1.503287 4 1 0 0.000000 2.595594 -0.397217 5 1 0 -0.000001 1.189055 1.536239 6 6 0 0.000000 -0.739065 0.559838 7 6 0 0.000000 -1.527536 -0.499128 8 1 0 0.000001 -1.189055 1.536239 9 1 0 0.000000 -2.595594 -0.397217 10 1 0 -0.000001 -1.148826 -1.503287 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8574314 5.7299383 4.5398214 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4846236210 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 4.55D-03 NBF= 24 24 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cis butadiene\HF\KK_HF_buta.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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1537155. 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) = -154.053943045 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 -0.000000009 0.000047259 0.000124782 2 6 0.000000010 -0.000393041 -0.000103754 3 1 0.000000000 -0.000001473 0.000030043 4 1 0.000000001 0.000137587 0.000006135 5 1 0.000000002 0.000074379 -0.000057206 6 6 -0.000000010 0.000393041 -0.000103754 7 6 0.000000009 -0.000047259 0.000124782 8 1 -0.000000002 -0.000074379 -0.000057206 9 1 -0.000000001 -0.000137587 0.000006135 10 1 0.000000000 0.000001473 0.000030043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393041 RMS 0.000118807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238615 RMS 0.000077737 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= -4.14D-06 DEPred=-4.38D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-03 DXNew= 8.4853D-01 1.5484D-02 Trust test= 9.44D-01 RLast= 5.16D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01434 0.02217 0.02217 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.14545 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16576 0.22000 0.22354 Eigenvalues --- 0.33103 0.33320 0.33939 0.33945 0.33980 Eigenvalues --- 0.37056 0.39689 0.58324 0.66025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.91943516D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94837 0.05163 Iteration 1 RMS(Cart)= 0.00034358 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49494 -0.00024 -0.00004 -0.00030 -0.00035 2.49459 R2 2.02805 -0.00003 -0.00001 -0.00007 -0.00008 2.02797 R3 2.02750 -0.00014 -0.00009 -0.00022 -0.00031 2.02720 R4 2.03165 -0.00008 -0.00005 -0.00017 -0.00021 2.03144 R5 2.79326 0.00014 -0.00018 0.00073 0.00055 2.79381 R6 2.49494 -0.00024 -0.00004 -0.00030 -0.00035 2.49459 R7 2.03165 -0.00008 -0.00005 -0.00017 -0.00021 2.03144 R8 2.02750 -0.00014 -0.00009 -0.00022 -0.00031 2.02720 R9 2.02805 -0.00003 -0.00001 -0.00007 -0.00008 2.02797 A1 2.14093 0.00000 0.00007 -0.00014 -0.00008 2.14085 A2 2.11568 -0.00002 -0.00003 -0.00008 -0.00011 2.11557 A3 2.02657 0.00002 -0.00004 0.00023 0.00019 2.02676 A4 2.06972 0.00007 -0.00002 0.00046 0.00044 2.07016 A5 2.21081 -0.00004 0.00001 -0.00025 -0.00024 2.21057 A6 2.00265 -0.00002 0.00001 -0.00021 -0.00020 2.00245 A7 2.21081 -0.00004 0.00001 -0.00025 -0.00024 2.21057 A8 2.00265 -0.00002 0.00001 -0.00021 -0.00020 2.00245 A9 2.06972 0.00007 -0.00002 0.00046 0.00044 2.07016 A10 2.11568 -0.00002 -0.00003 -0.00008 -0.00011 2.11557 A11 2.14093 0.00000 0.00007 -0.00014 -0.00008 2.14085 A12 2.02657 0.00002 -0.00004 0.00023 0.00019 2.02676 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-2.306882D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3203 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0732 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0729 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.0751 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.4781 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.3203 -DE/DX = -0.0002 ! ! R7 R(6,8) 1.0751 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.0729 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.6663 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2197 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.114 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.5864 -DE/DX = 0.0001 ! ! A5 A(1,2,6) 126.6702 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.7434 -DE/DX = 0.0 ! ! A7 A(2,6,7) 126.6702 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.7434 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5864 -DE/DX = 0.0001 ! ! A10 A(6,7,9) 121.2197 -DE/DX = 0.0 ! ! A11 A(6,7,10) 122.6663 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.114 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -0.0001 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 179.9999 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 179.9999 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -0.0001 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.527536 -0.503501 2 6 0 0.000000 -0.739065 0.555465 3 1 0 -0.000001 -1.148826 -1.507661 4 1 0 0.000000 -2.595594 -0.401591 5 1 0 0.000001 -1.189055 1.531865 6 6 0 0.000000 0.739065 0.555465 7 6 0 0.000000 1.527536 -0.503501 8 1 0 -0.000001 1.189055 1.531865 9 1 0 0.000000 2.595594 -0.401591 10 1 0 0.000001 1.148826 -1.507660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 H 1.073200 2.103424 0.000000 4 H 1.072909 2.088697 1.821134 0.000000 5 H 2.063319 1.075104 3.039792 2.390942 0.000000 6 C 2.501777 1.478130 2.796537 3.469280 2.161251 7 C 3.055072 2.501777 2.858539 4.124389 3.394493 8 H 3.394493 2.161251 3.834632 4.249920 2.378110 9 H 4.124389 3.469280 3.904365 5.191188 4.249920 10 H 2.858539 2.796537 2.297651 3.904365 3.834632 6 7 8 9 10 6 C 0.000000 7 C 1.320264 0.000000 8 H 1.075104 2.063319 0.000000 9 H 2.088697 1.072909 2.390942 0.000000 10 H 2.103424 1.073200 3.039792 1.821134 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.527536 -0.499128 2 6 0 0.000000 0.739065 0.559838 3 1 0 0.000001 1.148826 -1.503287 4 1 0 0.000000 2.595594 -0.397217 5 1 0 -0.000001 1.189055 1.536239 6 6 0 0.000000 -0.739065 0.559838 7 6 0 0.000000 -1.527536 -0.499128 8 1 0 0.000001 -1.189055 1.536239 9 1 0 0.000000 -2.595594 -0.397217 10 1 0 -0.000001 -1.148826 -1.503287 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8574314 5.7299383 4.5398214 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17786 -11.17734 -11.16577 -11.16569 -1.09055 Alpha occ. eigenvalues -- -1.00011 -0.84109 -0.72717 -0.67650 -0.61702 Alpha occ. eigenvalues -- -0.58712 -0.51509 -0.48961 -0.44450 -0.32529 Alpha virt. eigenvalues -- 0.12353 0.27041 0.28341 0.28714 0.33423 Alpha virt. eigenvalues -- 0.38224 0.38742 0.40185 0.51428 0.57174 Alpha virt. eigenvalues -- 0.66832 0.83509 0.90949 0.96426 0.97100 Alpha virt. eigenvalues -- 1.03804 1.08821 1.10712 1.12648 1.13212 Alpha virt. eigenvalues -- 1.14084 1.31368 1.32303 1.38034 1.40594 Alpha virt. eigenvalues -- 1.44606 1.49699 1.60655 1.68676 1.69146 Alpha virt. eigenvalues -- 1.83645 1.97911 2.22940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193059 0.541607 0.398266 0.396503 -0.040401 -0.080296 2 C 0.541607 5.209104 -0.052806 -0.050319 0.401719 0.319294 3 H 0.398266 -0.052806 0.460365 -0.021441 0.002143 -0.001495 4 H 0.396503 -0.050319 -0.021441 0.457782 -0.002513 0.002444 5 H -0.040401 0.401719 0.002143 -0.002513 0.447007 -0.038503 6 C -0.080296 0.319294 -0.001495 0.002444 -0.038503 5.209104 7 C -0.003569 -0.080296 0.000689 -0.000039 0.001917 0.541607 8 H 0.001917 -0.038503 0.000058 -0.000040 -0.000479 0.401719 9 H -0.000039 0.002444 -0.000031 0.000000 -0.000040 -0.050319 10 H 0.000689 -0.001495 0.002512 -0.000031 0.000058 -0.052806 7 8 9 10 1 C -0.003569 0.001917 -0.000039 0.000689 2 C -0.080296 -0.038503 0.002444 -0.001495 3 H 0.000689 0.000058 -0.000031 0.002512 4 H -0.000039 -0.000040 0.000000 -0.000031 5 H 0.001917 -0.000479 -0.000040 0.000058 6 C 0.541607 0.401719 -0.050319 -0.052806 7 C 5.193059 -0.040401 0.396503 0.398266 8 H -0.040401 0.447007 -0.002513 0.002143 9 H 0.396503 -0.002513 0.457782 -0.021441 10 H 0.398266 0.002143 -0.021441 0.460365 Mulliken charges: 1 1 C -0.407736 2 C -0.250750 3 H 0.211739 4 H 0.217655 5 H 0.229092 6 C -0.250750 7 C -0.407736 8 H 0.229092 9 H 0.217655 10 H 0.211739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021659 2 C -0.021659 6 C -0.021659 7 C 0.021659 Electronic spatial extent (au): = 304.8174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0338 Tot= 0.0338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2835 YY= -22.9045 ZZ= -22.5263 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3787 YY= 2.0002 ZZ= 2.3785 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2866 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0269 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2975 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8493 YYYY= -256.2878 ZZZZ= -89.2250 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.8920 XXZZ= -23.0602 YYZZ= -61.6255 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054846236210D+02 E-N=-5.688062133156D+02 KE= 1.537304822637D+02 Symmetry A KE= 7.805343838622D+01 Symmetry B KE= 7.567704387745D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RHF|3-21G|C4H6|KK2311|02-Dec-201 3|0||# opt hf/3-21g geom=connectivity||KK_cis_butadiene_HF||0,1|C,-0.0 000003229,-1.5275360162,-0.5035010922|C,0.000000268,-0.7390647767,0.55 54649701|H,-0.000001463,-1.1488255543,-1.5076605028|H,0.000000216,-2.5 955937786,-0.4015908175|H,0.0000012155,-1.1890551773,1.5318654422|C,-0 .000000268,0.7390647734,0.5554649745|C,0.0000003229,1.5275360192,-0.50 35010832|H,-0.0000012155,1.1890551682,1.5318654493|H,-0.000000216,2.59 5593781,-0.4015908022|H,0.000001463,1.1488255632,-1.507660496||Version =EM64W-G09RevD.01|State=1-A|HF=-154.053943|RMSD=5.278e-009|RMSF=1.188e -004|Dipole=0.,0.,0.013312|Quadrupole=-3.2554869,1.4871225,1.7683645,- 0.0000017,0.,0.|PG=C02 [X(C4H6)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 20:45:49 2013.