Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadien e_opt_HF 3-21G.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.18877 2.5103 0.15405 H 0.31401 2.66118 -0.77834 H -0.93588 1.74938 0.242 C 0.12068 3.28294 1.22355 H -0.3821 3.13206 2.15594 C 1.19596 4.37809 1.09696 H 1.44028 4.98812 1.94139 C 1.83276 4.56918 -0.08395 H 1.58843 3.95914 -0.92838 H 2.57987 5.33009 -0.17191 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9999 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.0002 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.0001 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.9999 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -0.0002 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 179.9998 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 -0.188769 2.510300 0.154046 2 1 0 0.314012 2.661181 -0.778342 3 1 0 -0.935877 1.749384 0.242003 4 6 0 0.120680 3.282936 1.223551 5 1 0 -0.382103 3.132057 2.155937 6 6 0 1.195958 4.378085 1.096958 7 1 0 1.440282 4.988123 1.941387 8 6 0 1.832756 4.569178 -0.083948 9 1 0 1.588435 3.959138 -0.928376 10 1 0 2.579865 5.330093 -0.171905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 2.535590 1.825200 3.553160 2.691159 3.752342 10 H 3.965200 3.553160 5.035200 3.490808 4.361590 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 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 -0.000001 -1.447600 -0.547698 2 1 0 -0.000006 -0.912600 -1.474345 3 1 0 0.000001 -2.517600 -0.547698 4 6 0 0.000001 -0.770000 0.625940 5 1 0 0.000002 -1.305000 1.552587 6 6 0 -0.000001 0.770000 0.625940 7 1 0 -0.000002 1.305000 1.552587 8 6 0 0.000001 1.447600 -0.547698 9 1 0 0.000006 0.912600 -1.474345 10 1 0 -0.000001 2.517600 -0.547698 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204519 6.1325016 4.6432668 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 104.7915166872 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= 4.91D-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) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (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) = -154.042974592 A.U. after 10 cycles NFock= 10 Conv=0.74D-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) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18802 -11.18762 -11.16850 -11.16833 -1.07990 Alpha occ. eigenvalues -- -0.98701 -0.83193 -0.72894 -0.67945 -0.60545 Alpha occ. eigenvalues -- -0.58023 -0.52026 -0.49438 -0.43192 -0.31855 Alpha virt. eigenvalues -- 0.12035 0.26232 0.28073 0.28522 0.33890 Alpha virt. eigenvalues -- 0.36190 0.39891 0.41049 0.48610 0.55781 Alpha virt. eigenvalues -- 0.65763 0.84760 0.93279 0.95448 0.96906 Alpha virt. eigenvalues -- 1.04695 1.07754 1.09074 1.09287 1.12052 Alpha virt. eigenvalues -- 1.13877 1.30497 1.33246 1.38503 1.42059 Alpha virt. eigenvalues -- 1.43191 1.50428 1.60794 1.68151 1.71878 Alpha virt. eigenvalues -- 1.82563 1.96049 2.22680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218048 0.398282 0.394362 0.535958 -0.037192 -0.083077 2 H 0.398282 0.457249 -0.018147 -0.054248 0.001814 -0.001278 3 H 0.394362 -0.018147 0.451194 -0.048739 -0.001434 0.002352 4 C 0.535958 -0.054248 -0.048739 5.210883 0.397250 0.326056 5 H -0.037192 0.001814 -0.001434 0.397250 0.432295 -0.027913 6 C -0.083077 -0.001278 0.002352 0.326056 -0.027913 5.210883 7 H 0.001414 0.000071 -0.000027 -0.027913 0.000160 0.397250 8 C -0.014248 -0.002291 0.000072 -0.083077 0.001414 0.535958 9 H -0.002291 0.003925 -0.000010 -0.001278 0.000071 -0.054248 10 H 0.000072 -0.000010 0.000000 0.002352 -0.000027 -0.048739 7 8 9 10 1 C 0.001414 -0.014248 -0.002291 0.000072 2 H 0.000071 -0.002291 0.003925 -0.000010 3 H -0.000027 0.000072 -0.000010 0.000000 4 C -0.027913 -0.083077 -0.001278 0.002352 5 H 0.000160 0.001414 0.000071 -0.000027 6 C 0.397250 0.535958 -0.054248 -0.048739 7 H 0.432295 -0.037192 0.001814 -0.001434 8 C -0.037192 5.218048 0.398282 0.394362 9 H 0.001814 0.398282 0.457249 -0.018147 10 H -0.001434 0.394362 -0.018147 0.451194 Mulliken charges: 1 1 C -0.411328 2 H 0.214633 3 H 0.220378 4 C -0.257245 5 H 0.233562 6 C -0.257245 7 H 0.233562 8 C -0.411328 9 H 0.214633 10 H 0.220378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023683 4 C -0.023683 6 C -0.023683 8 C 0.023683 Electronic spatial extent (au): = 298.8997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0819 Tot= 0.0819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5659 YY= -22.9791 ZZ= -22.4862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5555 YY= 2.0313 ZZ= 2.5242 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8812 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0179 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4793 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3439 YYYY= -240.1153 ZZZZ= -98.7504 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.9944 XXZZ= -24.7680 YYZZ= -59.4717 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915166872D+02 E-N=-5.671941616824D+02 KE= 1.534661800866D+02 Symmetry A KE= 7.777200619848D+01 Symmetry B KE= 7.569417388811D+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 0.004959942 0.023451422 0.043897025 2 1 -0.006521135 -0.007521465 -0.001358866 3 1 -0.000260924 -0.001983249 -0.004121346 4 6 0.014067779 -0.002742066 -0.042922735 5 1 0.001731222 0.003030555 0.002860415 6 6 -0.001853173 -0.018957462 -0.041048299 7 1 -0.002638201 -0.001419285 0.003374743 8 6 -0.018126021 -0.000061579 0.046615047 9 1 0.007150605 0.006403198 -0.002968513 10 1 0.001489907 -0.000200068 -0.004327470 ------------------------------------------------------------------- Cartesian Forces: Max 0.046615047 RMS 0.017685391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037853354 RMS 0.015300838 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 0.01459 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=-2.51255765D-02 EMin= 2.36824222D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.20684265 RMS(Int)= 0.01310179 Iteration 2 RMS(Cart)= 0.01627530 RMS(Int)= 0.00004016 Iteration 3 RMS(Cart)= 0.00008166 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.37D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00294 0.00000 -0.00729 -0.00729 2.01472 R2 2.02201 0.00125 0.00000 0.00311 0.00311 2.02511 R3 2.56096 -0.03785 0.00000 -0.06603 -0.06603 2.49492 R4 2.02201 0.00125 0.00000 0.00310 0.00310 2.02511 R5 2.91018 -0.02002 0.00000 -0.06351 -0.06351 2.84666 R6 2.02201 0.00125 0.00000 0.00310 0.00310 2.02511 R7 2.56096 -0.03785 0.00000 -0.06603 -0.06603 2.49492 R8 2.02201 -0.00294 0.00000 -0.00729 -0.00729 2.01472 R9 2.02201 0.00125 0.00000 0.00311 0.00311 2.02511 A1 2.09440 -0.00945 0.00000 -0.05023 -0.05023 2.04416 A2 2.09440 0.00998 0.00000 0.05308 0.05308 2.14748 A3 2.09440 -0.00054 0.00000 -0.00285 -0.00285 2.09155 A4 2.09440 -0.01383 0.00000 -0.04985 -0.04985 2.04455 A5 2.09440 0.03643 0.00000 0.14632 0.14632 2.24071 A6 2.09440 -0.02260 0.00000 -0.09647 -0.09647 1.99792 A7 2.09440 -0.02260 0.00000 -0.09647 -0.09647 1.99792 A8 2.09440 0.03643 0.00000 0.14632 0.14632 2.24071 A9 2.09440 -0.01383 0.00000 -0.04985 -0.04985 2.04455 A10 2.09440 0.00998 0.00000 0.05308 0.05308 2.14748 A11 2.09440 -0.00054 0.00000 -0.00285 -0.00285 2.09155 A12 2.09440 -0.00945 0.00000 -0.05023 -0.05023 2.04416 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 -0.00001 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 0.037853 0.000450 NO RMS Force 0.015301 0.000300 NO Maximum Displacement 0.455983 0.001800 NO RMS Displacement 0.207437 0.001200 NO Predicted change in Energy=-1.369047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280586 2.428748 0.193770 2 1 0 0.097481 2.419885 -0.803050 3 1 0 -1.042743 1.714583 0.433574 4 6 0 0.147481 3.268120 1.118589 5 1 0 -0.298511 3.194070 2.090197 6 6 0 1.199291 4.339367 0.994759 7 1 0 1.373236 4.896716 1.893380 8 6 0 1.916015 4.665934 -0.064834 9 1 0 1.819824 4.174036 -1.005817 10 1 0 2.633751 5.459014 0.000741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066145 0.000000 3 H 1.071644 1.823952 0.000000 4 C 1.320256 2.101119 2.073489 0.000000 5 H 2.045109 3.021101 2.342469 1.071641 0.000000 6 C 2.545994 2.851406 3.497304 1.506389 2.180620 7 H 3.422670 3.877239 4.253699 2.180620 2.394260 8 C 3.145940 2.982745 4.208697 2.545994 3.422670 9 H 2.982745 2.466704 4.039189 2.851406 3.877239 10 H 4.208697 4.039189 5.265426 3.497304 4.253699 6 7 8 9 10 6 C 0.000000 7 H 1.071641 0.000000 8 C 1.320256 2.045109 0.000000 9 H 2.101119 3.021101 1.066145 0.000000 10 H 2.073489 2.342469 1.071644 1.823952 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 -0.000001 -1.572970 -0.491228 2 1 0 -0.000006 -1.233352 -1.501833 3 1 0 0.000002 -2.632713 -0.331966 4 6 0 0.000001 -0.753195 0.543686 5 1 0 0.000004 -1.197130 1.519050 6 6 0 -0.000001 0.753195 0.543686 7 1 0 -0.000004 1.197130 1.519050 8 6 0 0.000001 1.572970 -0.491228 9 1 0 0.000006 1.233352 -1.501833 10 1 0 -0.000002 2.632713 -0.331966 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6648445 5.4387160 4.3861935 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 104.6728237121 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= 4.87D-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\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt_HF 3-21G.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) = -154.052720425 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0023 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 0.002151687 0.004110955 0.004386944 2 1 0.001694231 -0.000345781 -0.005206712 3 1 -0.000564603 -0.001436118 -0.002015328 4 6 0.009951213 0.009664733 -0.002308664 5 1 0.000661634 0.002157038 0.003508023 6 6 -0.009614637 -0.010262669 -0.000005178 7 1 -0.001723031 -0.000271441 0.003788705 8 6 -0.003525177 -0.001670918 0.005055308 9 1 -0.000212114 -0.002287234 -0.004982309 10 1 0.001180797 0.000341434 -0.002220788 ------------------------------------------------------------------- Cartesian Forces: Max 0.010262669 RMS 0.004415714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019898977 RMS 0.004818777 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= -9.75D-03 DEPred=-1.37D-02 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 7.12D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01487 0.01487 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15108 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16194 0.22000 0.23961 Eigenvalues --- 0.32218 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38378 0.53930 0.54242 RFO step: Lambda=-2.22239294D-03 EMin= 2.36824222D-03 Quartic linear search produced a step of -0.11392. Iteration 1 RMS(Cart)= 0.05289420 RMS(Int)= 0.00051067 Iteration 2 RMS(Cart)= 0.00071249 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.90D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01472 0.00547 0.00083 0.01155 0.01238 2.02710 R2 2.02511 0.00091 -0.00035 0.00274 0.00238 2.02750 R3 2.49492 -0.00056 0.00752 -0.01388 -0.00636 2.48856 R4 2.02511 0.00276 -0.00035 0.00711 0.00675 2.03186 R5 2.84666 -0.01990 0.00724 -0.07302 -0.06578 2.78088 R6 2.02511 0.00276 -0.00035 0.00711 0.00675 2.03186 R7 2.49492 -0.00056 0.00752 -0.01388 -0.00636 2.48856 R8 2.01472 0.00547 0.00083 0.01155 0.01238 2.02710 R9 2.02511 0.00091 -0.00035 0.00274 0.00238 2.02750 A1 2.04416 -0.00187 0.00572 -0.01846 -0.01273 2.03143 A2 2.14748 -0.00106 -0.00605 0.00292 -0.00313 2.14435 A3 2.09155 0.00293 0.00032 0.01554 0.01586 2.10741 A4 2.04455 0.00751 0.00568 0.02551 0.03119 2.07574 A5 2.24071 -0.00869 -0.01667 -0.00875 -0.02542 2.21530 A6 1.99792 0.00117 0.01099 -0.01676 -0.00577 1.99215 A7 1.99792 0.00117 0.01099 -0.01676 -0.00577 1.99215 A8 2.24071 -0.00869 -0.01667 -0.00875 -0.02542 2.21530 A9 2.04455 0.00751 0.00568 0.02551 0.03119 2.07574 A10 2.14748 -0.00106 -0.00605 0.00292 -0.00313 2.14435 A11 2.09155 0.00293 0.00032 0.01554 0.01586 2.10741 A12 2.04416 -0.00187 0.00572 -0.01846 -0.01273 2.03143 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 -0.00001 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 0.019899 0.000450 NO RMS Force 0.004819 0.000300 NO Maximum Displacement 0.105128 0.001800 NO RMS Displacement 0.053323 0.001200 NO Predicted change in Energy=-1.259864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248425 2.461375 0.189674 2 1 0 0.150718 2.475516 -0.805898 3 1 0 -1.009318 1.731451 0.388116 4 6 0 0.157196 3.284828 1.133916 5 1 0 -0.286691 3.215186 2.110749 6 6 0 1.184701 4.331320 1.012948 7 1 0 1.354920 4.887139 1.917480 8 6 0 1.883946 4.633144 -0.061369 9 1 0 1.765576 4.120203 -0.996012 10 1 0 2.612616 5.420311 -0.038293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072696 0.000000 3 H 1.072905 1.823454 0.000000 4 C 1.316890 2.101882 2.080854 0.000000 5 H 2.064031 3.040603 2.385607 1.075215 0.000000 6 C 2.495662 2.796664 3.458822 1.471579 2.148468 7 H 3.382361 3.831816 4.229295 2.148468 2.351099 8 C 3.053950 2.865966 4.122236 2.495662 3.382361 9 H 2.865966 2.312770 3.914330 2.796664 3.831816 10 H 4.122236 3.914330 5.187284 3.458822 4.229295 6 7 8 9 10 6 C 0.000000 7 H 1.075215 0.000000 8 C 1.316890 2.064031 0.000000 9 H 2.101882 3.040603 1.072696 0.000000 10 H 2.080854 2.385607 1.072905 1.823454 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 -0.000001 -1.526975 -0.497274 2 1 0 -0.000004 -1.156385 -1.503922 3 1 0 0.000001 -2.593642 -0.381747 4 6 0 0.000001 -0.735790 0.555449 5 1 0 0.000003 -1.175549 1.536620 6 6 0 -0.000001 0.735790 0.555449 7 1 0 -0.000003 1.175549 1.536620 8 6 0 0.000001 1.526975 -0.497274 9 1 0 0.000004 1.156385 -1.503922 10 1 0 -0.000001 2.593642 -0.381747 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0280850 5.7433994 4.5556114 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 105.6970208559 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= 4.48D-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\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt_HF 3-21G.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) = -154.053839832 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 -0.002239435 -0.002917241 -0.001274979 2 1 0.000074999 -0.000023382 -0.000250028 3 1 0.000073011 -0.000336169 -0.001001064 4 6 -0.000678051 0.000692634 0.003423958 5 1 -0.000797943 -0.001049224 -0.000477885 6 6 -0.000311783 0.001065829 0.003380797 7 1 0.000967200 0.000748536 -0.000685695 8 6 0.002694856 0.002108175 -0.001855879 9 1 -0.000003606 -0.000103449 -0.000240771 10 1 0.000220753 -0.000185708 -0.001018454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003423958 RMS 0.001436872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005109242 RMS 0.001573090 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= -1.12D-03 DEPred=-1.26D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 8.4853D-01 2.8411D-01 Trust test= 8.89D-01 RLast= 9.47D-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 0.14957 0.16000 0.16000 Eigenvalues --- 0.16000 0.16146 0.16927 0.22000 0.25799 Eigenvalues --- 0.35138 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37887 0.53930 0.57109 RFO step: Lambda=-1.52715528D-04 EMin= 2.36824222D-03 Quartic linear search produced a step of -0.12229. Iteration 1 RMS(Cart)= 0.00853668 RMS(Int)= 0.00003572 Iteration 2 RMS(Cart)= 0.00004021 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.64D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02710 0.00026 -0.00151 0.00263 0.00112 2.02822 R2 2.02750 -0.00001 -0.00029 0.00036 0.00007 2.02757 R3 2.48856 0.00450 0.00078 0.00622 0.00699 2.49556 R4 2.03186 -0.00004 -0.00083 0.00102 0.00019 2.03205 R5 2.78088 0.00511 0.00804 0.00386 0.01190 2.79279 R6 2.03186 -0.00004 -0.00083 0.00102 0.00019 2.03205 R7 2.48856 0.00450 0.00078 0.00622 0.00699 2.49556 R8 2.02710 0.00026 -0.00151 0.00263 0.00112 2.02822 R9 2.02750 -0.00001 -0.00029 0.00036 0.00007 2.02757 A1 2.03143 -0.00074 0.00156 -0.00629 -0.00474 2.02669 A2 2.14435 -0.00067 0.00038 -0.00372 -0.00334 2.14101 A3 2.10741 0.00141 -0.00194 0.01002 0.00808 2.11549 A4 2.07574 -0.00117 -0.00381 -0.00088 -0.00469 2.07105 A5 2.21530 -0.00051 0.00311 -0.00613 -0.00302 2.21227 A6 1.99215 0.00168 0.00071 0.00701 0.00772 1.99987 A7 1.99215 0.00168 0.00071 0.00701 0.00772 1.99987 A8 2.21530 -0.00051 0.00311 -0.00613 -0.00302 2.21227 A9 2.07574 -0.00117 -0.00381 -0.00088 -0.00469 2.07105 A10 2.14435 -0.00067 0.00038 -0.00372 -0.00334 2.14101 A11 2.10741 0.00141 -0.00194 0.01002 0.00808 2.11549 A12 2.03143 -0.00074 0.00156 -0.00629 -0.00474 2.02669 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 -0.00001 -0.00001 3.14158 D6 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 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 0.005109 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.021037 0.001800 NO RMS Displacement 0.008536 0.001200 NO Predicted change in Energy=-1.004008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250020 2.459958 0.190359 2 1 0 0.153481 2.479254 -0.804006 3 1 0 -1.010135 1.726207 0.377548 4 6 0 0.154177 3.284045 1.139815 5 1 0 -0.294550 3.208171 2.114080 6 6 0 1.186079 4.335018 1.018329 7 1 0 1.362067 4.895418 1.919042 8 6 0 1.885393 4.634823 -0.061041 9 1 0 1.762156 4.117632 -0.993389 10 1 0 2.616589 5.419948 -0.049425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073288 0.000000 3 H 1.072942 1.821305 0.000000 4 C 1.320591 2.103837 2.088907 0.000000 5 H 2.064583 3.040934 2.392450 1.075316 0.000000 6 C 2.502751 2.798397 3.469848 1.477879 2.159332 7 H 3.393911 3.835821 4.248228 2.159332 2.372598 8 C 3.058304 2.863214 4.127527 2.502751 3.393911 9 H 2.863214 2.303906 3.909473 2.798397 3.835821 10 H 4.127527 3.909473 5.194146 3.469848 4.248228 6 7 8 9 10 6 C 0.000000 7 H 1.075316 0.000000 8 C 1.320591 2.064583 0.000000 9 H 2.103837 3.040934 1.073288 0.000000 10 H 2.088907 2.392450 1.072942 1.821305 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 -0.000002 -1.529152 -0.498882 2 1 0 -0.000008 -1.151953 -1.503705 3 1 0 0.000001 -2.597073 -0.395201 4 6 0 0.000002 -0.738939 0.559194 5 1 0 0.000007 -1.186299 1.537035 6 6 0 -0.000002 0.738939 0.559194 7 1 0 -0.000007 1.186299 1.537035 8 6 0 0.000002 1.529152 -0.498882 9 1 0 0.000008 1.151953 -1.503705 10 1 0 -0.000001 2.597073 -0.395201 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8752453 5.7214479 4.5352563 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 105.4578804130 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= 4.56D-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\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt_HF 3-21G.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) = -154.053940273 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 0.000169500 0.000359627 0.000432139 2 1 -0.000001139 0.000037407 0.000093208 3 1 0.000114968 0.000115279 -0.000017850 4 6 -0.000416373 -0.000521707 -0.000186982 5 1 -0.000067590 -0.000194923 -0.000296901 6 6 0.000486229 0.000397606 -0.000293253 7 1 0.000157825 0.000034619 -0.000323429 8 6 -0.000303316 -0.000121901 0.000487797 9 1 -0.000026414 0.000011543 0.000096215 10 1 -0.000113689 -0.000117552 0.000009057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521707 RMS 0.000257286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771289 RMS 0.000257501 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= -1.00D-04 DEPred=-1.00D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 8.4853D-01 7.4776D-02 Trust test= 1.00D+00 RLast= 2.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01503 0.01503 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14267 0.16000 0.16000 Eigenvalues --- 0.16000 0.16153 0.16284 0.22000 0.23694 Eigenvalues --- 0.35068 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37251 0.37952 0.53930 0.66023 RFO step: Lambda=-6.87539708D-06 EMin= 2.36824220D-03 Quartic linear search produced a step of 0.01601. Iteration 1 RMS(Cart)= 0.00294481 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.40D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 -0.00009 0.00002 -0.00019 -0.00017 2.02805 R2 2.02757 -0.00016 0.00000 -0.00043 -0.00043 2.02713 R3 2.49556 -0.00077 0.00011 -0.00137 -0.00126 2.49429 R4 2.03205 -0.00023 0.00000 -0.00059 -0.00059 2.03146 R5 2.79279 0.00029 0.00019 0.00099 0.00118 2.79396 R6 2.03205 -0.00023 0.00000 -0.00059 -0.00059 2.03146 R7 2.49556 -0.00077 0.00011 -0.00137 -0.00126 2.49429 R8 2.02822 -0.00009 0.00002 -0.00019 -0.00017 2.02805 R9 2.02757 -0.00016 0.00000 -0.00043 -0.00043 2.02713 A1 2.02669 0.00004 -0.00008 0.00010 0.00002 2.02671 A2 2.14101 -0.00006 -0.00005 -0.00040 -0.00045 2.14055 A3 2.11549 0.00002 0.00013 0.00030 0.00043 2.11592 A4 2.07105 -0.00010 -0.00008 -0.00098 -0.00106 2.06999 A5 2.21227 -0.00037 -0.00005 -0.00169 -0.00174 2.21053 A6 1.99987 0.00047 0.00012 0.00267 0.00280 2.00266 A7 1.99987 0.00047 0.00012 0.00267 0.00280 2.00266 A8 2.21227 -0.00037 -0.00005 -0.00169 -0.00174 2.21053 A9 2.07105 -0.00010 -0.00008 -0.00098 -0.00106 2.06999 A10 2.14101 -0.00006 -0.00005 -0.00040 -0.00045 2.14055 A11 2.11549 0.00002 0.00013 0.00030 0.00043 2.11592 A12 2.02669 0.00004 -0.00008 0.00010 0.00002 2.02671 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 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D6 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D8 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 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 0.000771 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.006074 0.001800 NO RMS Displacement 0.002945 0.001200 NO Predicted change in Energy=-3.458481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248710 2.461396 0.190448 2 1 0 0.156175 2.482468 -0.803224 3 1 0 -1.008492 1.727067 0.375392 4 6 0 0.153808 3.284094 1.140892 5 1 0 -0.296517 3.205984 2.113898 6 6 0 1.186142 4.335513 1.019354 7 1 0 1.364158 4.897386 1.918376 8 6 0 1.884011 4.633513 -0.060634 9 1 0 1.759136 4.114998 -0.991927 10 1 0 2.615528 5.418056 -0.051264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.072713 1.821047 0.000000 4 C 1.319923 2.102902 2.088364 0.000000 5 H 2.063094 3.039408 2.390921 1.075003 0.000000 6 C 2.501639 2.795782 3.469164 1.478502 2.161513 7 H 3.394278 3.833818 4.249846 2.161513 2.378426 8 C 3.054444 2.857245 4.123605 2.501639 3.394278 9 H 2.857245 2.295702 3.902760 2.795782 3.833818 10 H 4.123605 3.902760 5.190275 3.469164 4.249846 6 7 8 9 10 6 C 0.000000 7 H 1.075003 0.000000 8 C 1.319923 2.063094 0.000000 9 H 2.102902 3.039408 1.073200 0.000000 10 H 2.088364 2.390921 1.072713 1.821047 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 -0.000004 -1.527222 -0.499075 2 1 0 -0.000018 -1.147851 -1.502985 3 1 0 0.000003 -2.595138 -0.397736 4 6 0 0.000004 -0.739251 0.559839 5 1 0 0.000016 -1.189213 1.536141 6 6 0 -0.000004 0.739251 0.559839 7 1 0 -0.000016 1.189213 1.536141 8 6 0 0.000004 1.527222 -0.499075 9 1 0 0.000018 1.147851 -1.502985 10 1 0 -0.000003 2.595138 -0.397736 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601411 5.7315590 4.5409558 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 105.4963138054 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\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt_HF 3-21G.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) = -154.053943164 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 0.000009766 -0.000076634 -0.000210631 2 1 -0.000032120 -0.000029483 0.000011428 3 1 -0.000006951 -0.000001266 0.000014985 4 6 0.000014357 0.000086888 0.000173111 5 1 0.000033538 0.000039452 0.000008912 6 6 -0.000066095 0.000005024 0.000182563 7 1 -0.000037343 -0.000032692 0.000017245 8 6 0.000052234 -0.000033510 -0.000215597 9 1 0.000029852 0.000033512 0.000004164 10 1 0.000002761 0.000008710 0.000013820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215597 RMS 0.000078792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208519 RMS 0.000058618 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= -2.89D-06 DEPred=-3.46D-06 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 5.52D-03 DXNew= 8.4853D-01 1.6546D-02 Trust test= 8.36D-01 RLast= 5.52D-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 0.14509 0.15743 0.16000 Eigenvalues --- 0.16000 0.16000 0.17579 0.22000 0.22667 Eigenvalues --- 0.35568 0.37026 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.37786 0.53930 0.70700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.62928342D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85845 0.14155 Iteration 1 RMS(Cart)= 0.00035599 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.18D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 -0.00002 0.00002 -0.00010 -0.00007 2.02798 R2 2.02713 0.00001 0.00006 -0.00005 0.00001 2.02714 R3 2.49429 0.00021 0.00018 0.00012 0.00029 2.49459 R4 2.03146 -0.00001 0.00008 -0.00012 -0.00004 2.03143 R5 2.79396 -0.00003 -0.00017 0.00010 -0.00006 2.79390 R6 2.03146 -0.00001 0.00008 -0.00012 -0.00004 2.03143 R7 2.49429 0.00021 0.00018 0.00012 0.00029 2.49459 R8 2.02805 -0.00002 0.00002 -0.00010 -0.00007 2.02798 R9 2.02713 0.00001 0.00006 -0.00005 0.00001 2.02714 A1 2.02671 -0.00002 0.00000 -0.00003 -0.00004 2.02668 A2 2.14055 0.00006 0.00006 0.00028 0.00034 2.14089 A3 2.11592 -0.00005 -0.00006 -0.00024 -0.00030 2.11562 A4 2.06999 0.00004 0.00015 0.00009 0.00024 2.07023 A5 2.21053 0.00002 0.00025 -0.00019 0.00006 2.21059 A6 2.00266 -0.00006 -0.00040 0.00009 -0.00030 2.00236 A7 2.00266 -0.00006 -0.00040 0.00009 -0.00030 2.00236 A8 2.21053 0.00002 0.00025 -0.00019 0.00006 2.21059 A9 2.06999 0.00004 0.00015 0.00009 0.00024 2.07023 A10 2.14055 0.00006 0.00006 0.00028 0.00034 2.14089 A11 2.11592 -0.00005 -0.00006 -0.00024 -0.00030 2.11562 A12 2.02671 -0.00002 0.00000 -0.00003 -0.00004 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 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D6 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D7 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D8 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 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 0.000209 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.299980D-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) 116.1221 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6447 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.2333 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.6017 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.6541 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.7442 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 114.7442 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 126.6541 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.6017 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.6447 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 121.2333 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.1221 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9999 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9988 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0013 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0012 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 179.9988 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.0001 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.9999 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248710 2.461396 0.190448 2 1 0 0.156175 2.482468 -0.803224 3 1 0 -1.008492 1.727067 0.375392 4 6 0 0.153808 3.284094 1.140892 5 1 0 -0.296517 3.205984 2.113898 6 6 0 1.186142 4.335513 1.019354 7 1 0 1.364158 4.897386 1.918376 8 6 0 1.884011 4.633513 -0.060634 9 1 0 1.759136 4.114998 -0.991927 10 1 0 2.615528 5.418056 -0.051264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.072713 1.821047 0.000000 4 C 1.319923 2.102902 2.088364 0.000000 5 H 2.063094 3.039408 2.390921 1.075003 0.000000 6 C 2.501639 2.795782 3.469164 1.478502 2.161513 7 H 3.394278 3.833818 4.249846 2.161513 2.378426 8 C 3.054444 2.857245 4.123605 2.501639 3.394278 9 H 2.857245 2.295702 3.902760 2.795782 3.833818 10 H 4.123605 3.902760 5.190275 3.469164 4.249846 6 7 8 9 10 6 C 0.000000 7 H 1.075003 0.000000 8 C 1.319923 2.063094 0.000000 9 H 2.102902 3.039408 1.073200 0.000000 10 H 2.088364 2.390921 1.072713 1.821047 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 -0.000004 -1.527222 -0.499075 2 1 0 -0.000018 -1.147851 -1.502985 3 1 0 0.000003 -2.595138 -0.397736 4 6 0 0.000004 -0.739251 0.559839 5 1 0 0.000016 -1.189213 1.536141 6 6 0 -0.000004 0.739251 0.559839 7 1 0 -0.000016 1.189213 1.536141 8 6 0 0.000004 1.527222 -0.499075 9 1 0 0.000018 1.147851 -1.502985 10 1 0 -0.000003 2.595138 -0.397736 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601411 5.7315590 4.5409558 ********************************************************************** 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 -- -11.17782 -11.17730 -11.16569 -11.16561 -1.09061 Alpha occ. eigenvalues -- -1.00023 -0.84102 -0.72718 -0.67657 -0.61703 Alpha occ. eigenvalues -- -0.58723 -0.51511 -0.48955 -0.44453 -0.32539 Alpha virt. eigenvalues -- 0.12366 0.27050 0.28343 0.28714 0.33426 Alpha virt. eigenvalues -- 0.38229 0.38744 0.40188 0.51442 0.57174 Alpha virt. eigenvalues -- 0.66835 0.83495 0.90954 0.96421 0.97087 Alpha virt. eigenvalues -- 1.03803 1.08827 1.10735 1.12663 1.13214 Alpha virt. eigenvalues -- 1.14097 1.31379 1.32315 1.38038 1.40612 Alpha virt. eigenvalues -- 1.44636 1.49708 1.60663 1.68695 1.69142 Alpha virt. eigenvalues -- 1.83644 1.97944 2.22964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193131 0.398308 0.396542 0.541574 -0.040418 -0.080331 2 H 0.398308 0.460398 -0.021427 -0.052875 0.002146 -0.001508 3 H 0.396542 -0.021427 0.457690 -0.050329 -0.002513 0.002445 4 C 0.541574 -0.052875 -0.050329 5.209025 0.401719 0.319470 5 H -0.040418 0.002146 -0.002513 0.401719 0.446984 -0.038469 6 C -0.080331 -0.001508 0.002445 0.319470 -0.038469 5.209025 7 H 0.001917 0.000058 -0.000040 -0.038469 -0.000475 0.401719 8 C -0.003583 0.000689 -0.000039 -0.080331 0.001917 0.541574 9 H 0.000689 0.002524 -0.000031 -0.001508 0.000058 -0.052875 10 H -0.000039 -0.000031 0.000000 0.002445 -0.000040 -0.050329 7 8 9 10 1 C 0.001917 -0.003583 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 -0.038469 -0.080331 -0.001508 0.002445 5 H -0.000475 0.001917 0.000058 -0.000040 6 C 0.401719 0.541574 -0.052875 -0.050329 7 H 0.446984 -0.040418 0.002146 -0.002513 8 C -0.040418 5.193131 0.398308 0.396542 9 H 0.002146 0.398308 0.460398 -0.021427 10 H -0.002513 0.396542 -0.021427 0.457690 Mulliken charges: 1 1 C -0.407790 2 H 0.211717 3 H 0.217702 4 C -0.250721 5 H 0.229091 6 C -0.250721 7 H 0.229091 8 C -0.407790 9 H 0.211717 10 H 0.217702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021630 4 C -0.021630 6 C -0.021630 8 C 0.021630 Electronic spatial extent (au): = 304.7486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0341 Tot= 0.0341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2812 YY= -22.9041 ZZ= -22.5273 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3770 YY= 2.0001 ZZ= 2.3769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2903 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0269 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2965 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8452 YYYY= -256.1983 ZZZZ= -89.2252 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.8702 XXZZ= -23.0571 YYZZ= -61.6105 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054963138054D+02 E-N=-5.688317048062D+02 KE= 1.537329125859D+02 Symmetry A KE= 7.805400093447D+01 Symmetry B KE= 7.567891165147D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RHF|3-21G|C4H6|SDS111|17-Mar-2014| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.248 7096726,2.4613960893,0.1904476081|H,0.1561746994,2.4824677839,-0.80322 35627|H,-1.0084918295,1.7270666394,0.3753920483|C,0.1538079312,3.28409 37205,1.1408924795|H,-0.2965166761,3.2059835772,2.1138975352|C,1.18614 20663,4.3355129544,1.019353583|H,1.3641575851,4.8973864518,1.918375792 2|C,1.8840106902,4.6335127101,-0.0606338228|H,1.7591357027,4.114997908 2,-0.9919266899|H,2.6155275045,5.4180561906,-0.0512641759||Version=EM6 4W-G09RevD.01|State=1-A|HF=-154.0539432|RMSD=9.201e-009|RMSF=7.879e-00 5|Dipole=-0.0018734,0.0033281,0.0128787|Quadrupole=-0.8450731,-0.54826 33,1.3933364,2.1806944,-0.9435116,0.9155572|PG=C02 [X(C4H6)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 14:03:43 2014.