Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2684. 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\ml4111\Desktop\phycomp\DA\cisbutadiene_opt.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; ---------------- cisbutadiene_opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23448 0.20739 -0.94573 C -1.19032 -0.62951 0.11927 H -1.66422 1.18189 -0.84291 H -0.83961 -0.10634 -1.88942 C -0.57181 -2.03206 -0.02871 H -1.58519 -0.31578 1.06296 C -0.07169 -2.42941 -1.22393 H -0.53694 -2.69283 0.81216 H 0.35806 -3.40391 -1.32675 H -0.10656 -1.76863 -2.0648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.54 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.3552 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 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(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,5,7) 120.0 estimate D2E/DX2 ! ! A8 A(2,5,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,5,8) 120.0 estimate D2E/DX2 ! ! A10 A(5,7,9) 120.0 estimate D2E/DX2 ! ! A11 A(5,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9998 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(1,2,5,7) 0.0001 estimate D2E/DX2 ! ! D6 D(1,2,5,8) 179.9999 estimate D2E/DX2 ! ! D7 D(6,2,5,7) -179.9998 estimate D2E/DX2 ! ! D8 D(6,2,5,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,5,7,9) 179.9998 estimate D2E/DX2 ! ! D10 D(2,5,7,10) -0.0001 estimate D2E/DX2 ! ! D11 D(8,5,7,9) 0.0 estimate D2E/DX2 ! ! D12 D(8,5,7,10) -179.9999 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 -1.234479 0.207390 -0.945726 2 6 0 -1.190316 -0.629506 0.119273 3 1 0 -1.664218 1.181891 -0.842907 4 1 0 -0.839609 -0.106339 -1.889417 5 6 0 -0.571809 -2.032057 -0.028709 6 1 0 -1.585186 -0.315777 1.062963 7 6 0 -0.071686 -2.429407 -1.223932 8 1 0 -0.536938 -2.692829 0.812163 9 1 0 0.358059 -3.403905 -1.326749 10 1 0 -0.106556 -1.768635 -2.064803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 C 2.509019 1.540000 3.490808 2.691159 0.000000 6 H 2.105120 1.070000 2.425200 3.052261 2.272510 7 C 2.895200 2.509019 3.965200 2.535590 1.355200 8 H 3.462370 2.272510 4.361590 3.752342 1.070000 9 H 3.965200 3.490808 5.035200 3.553160 2.105120 10 H 2.535590 2.691159 3.553160 1.825200 2.105120 6 7 8 9 10 6 H 0.000000 7 C 3.462370 0.000000 8 H 2.610000 2.105120 0.000000 9 H 4.361590 1.070000 2.425200 0.000000 10 H 3.752342 1.070000 3.052261 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447600 -0.547698 0.000000 2 6 0 0.770000 0.625940 0.000000 3 1 0 2.517600 -0.547698 0.000004 4 1 0 0.912600 -1.474345 -0.000003 5 6 0 -0.770000 0.625940 -0.000001 6 1 0 1.305000 1.552587 0.000002 7 6 0 -1.447600 -0.547698 0.000000 8 1 0 -1.305000 1.552587 0.000001 9 1 0 -2.517600 -0.547698 0.000004 10 1 0 -0.912600 -1.474345 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204516 6.1325016 4.6432668 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7915164651 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.95D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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 canonical form, NReq=1534391. 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) = -154.042974590 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18802 -11.18762 -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 0.535958 0.394362 0.398282 -0.083077 -0.037192 2 C 0.535958 5.210883 -0.048739 -0.054248 0.326056 0.397250 3 H 0.394362 -0.048739 0.451194 -0.018147 0.002352 -0.001434 4 H 0.398282 -0.054248 -0.018147 0.457249 -0.001278 0.001814 5 C -0.083077 0.326056 0.002352 -0.001278 5.210883 -0.027913 6 H -0.037192 0.397250 -0.001434 0.001814 -0.027913 0.432295 7 C -0.014248 -0.083077 0.000072 -0.002291 0.535958 0.001414 8 H 0.001414 -0.027913 -0.000027 0.000071 0.397250 0.000160 9 H 0.000072 0.002352 0.000000 -0.000010 -0.048739 -0.000027 10 H -0.002291 -0.001278 -0.000010 0.003925 -0.054248 0.000071 7 8 9 10 1 C -0.014248 0.001414 0.000072 -0.002291 2 C -0.083077 -0.027913 0.002352 -0.001278 3 H 0.000072 -0.000027 0.000000 -0.000010 4 H -0.002291 0.000071 -0.000010 0.003925 5 C 0.535958 0.397250 -0.048739 -0.054248 6 H 0.001414 0.000160 -0.000027 0.000071 7 C 5.218048 -0.037192 0.394362 0.398282 8 H -0.037192 0.432295 -0.001434 0.001814 9 H 0.394362 -0.001434 0.451194 -0.018147 10 H 0.398282 0.001814 -0.018147 0.457249 Mulliken charges: 1 1 C -0.411328 2 C -0.257245 3 H 0.220378 4 H 0.214633 5 C -0.257245 6 H 0.233562 7 C -0.411328 8 H 0.233562 9 H 0.220378 10 H 0.214633 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023683 2 C -0.023683 5 C -0.023683 7 C 0.023683 Electronic spatial extent (au): = 298.8997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0819 Z= 0.0000 Tot= 0.0819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9791 YY= -22.4862 ZZ= -29.5659 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0313 YY= 2.5242 ZZ= -4.5555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8812 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.4793 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.0179 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -240.1153 YYYY= -98.7504 ZZZZ= -31.3439 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.4717 XXZZ= -56.9944 YYZZ= -24.7680 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915164651D+02 E-N=-5.671941612205D+02 KE= 1.534661800697D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002529658 -0.023895644 0.043864790 2 6 0.013085649 -0.002182912 -0.043264126 3 1 0.000352249 0.001966908 -0.004122384 4 1 -0.003493661 0.009339150 -0.001232348 5 6 0.003927965 0.018584022 -0.041072970 6 1 0.000624966 -0.003458455 0.002830525 7 6 -0.015809017 0.006217045 0.047041932 8 1 -0.001888316 0.002240600 0.003431813 9 1 0.001359335 -0.000316800 -0.004363336 10 1 0.004370488 -0.008493915 -0.003113895 ------------------------------------------------------------------- Cartesian Forces: Max 0.047041932 RMS 0.017685396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037853365 RMS 0.015300839 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=-2.51255796D-02 EMin= 2.36824086D-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)= 0.20684264 RMS(Int)= 0.01310179 Iteration 2 RMS(Cart)= 0.01627531 RMS(Int)= 0.00004016 Iteration 3 RMS(Cart)= 0.00008170 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.03785 0.00000 -0.06603 -0.06603 2.49492 R2 2.02201 0.00125 0.00000 0.00311 0.00311 2.02511 R3 2.02201 -0.00294 0.00000 -0.00729 -0.00729 2.01472 R4 2.91018 -0.02002 0.00000 -0.06351 -0.06351 2.84666 R5 2.02201 0.00125 0.00000 0.00310 0.00310 2.02511 R6 2.56096 -0.03785 0.00000 -0.06603 -0.06603 2.49492 R7 2.02201 0.00125 0.00000 0.00310 0.00310 2.02511 R8 2.02201 0.00125 0.00000 0.00311 0.00311 2.02511 R9 2.02201 -0.00294 0.00000 -0.00729 -0.00729 2.01472 A1 2.09440 -0.00054 0.00000 -0.00285 -0.00285 2.09155 A2 2.09440 0.00998 0.00000 0.05308 0.05308 2.14748 A3 2.09440 -0.00945 0.00000 -0.05023 -0.05023 2.04416 A4 2.09440 0.03643 0.00000 0.14632 0.14632 2.24071 A5 2.09440 -0.01383 0.00000 -0.04985 -0.04985 2.04455 A6 2.09440 -0.02260 0.00000 -0.09647 -0.09647 1.99792 A7 2.09440 0.03643 0.00000 0.14632 0.14632 2.24071 A8 2.09440 -0.02260 0.00000 -0.09647 -0.09647 1.99792 A9 2.09440 -0.01383 0.00000 -0.04985 -0.04985 2.04455 A10 2.09440 -0.00054 0.00000 -0.00285 -0.00285 2.09155 A11 2.09440 0.00998 0.00000 0.05308 0.05308 2.14748 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 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 0.037853 0.000450 NO RMS Force 0.015301 0.000300 NO Maximum Displacement 0.570886 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 -1.290792 0.315824 -0.904131 2 6 0 -1.162579 -0.624579 0.013626 3 1 0 -1.747350 1.251160 -0.648943 4 1 0 -0.958084 0.195761 -1.909892 5 6 0 -0.557571 -1.996520 -0.131126 6 1 0 -1.530339 -0.402911 0.995477 7 6 0 -0.027294 -2.549333 -1.206431 8 1 0 -0.568739 -2.583478 0.765407 9 1 0 0.367392 -3.544314 -1.154909 10 1 0 0.032617 -2.050782 -2.146922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320256 0.000000 3 H 1.071644 2.073489 0.000000 4 H 1.066145 2.101119 1.823952 0.000000 5 C 2.545994 1.506389 3.497304 2.851406 0.000000 6 H 2.045109 1.071641 2.342469 3.021101 2.180620 7 C 3.145939 2.545994 4.208697 2.982744 1.320256 8 H 3.422670 2.180620 4.253699 3.877239 1.071641 9 H 4.208697 3.497304 5.265426 4.039189 2.073489 10 H 2.982744 2.851406 4.039189 2.466704 2.101119 6 7 8 9 10 6 H 0.000000 7 C 3.422670 0.000000 8 H 2.394260 2.045109 0.000000 9 H 4.253699 1.071644 2.342469 0.000000 10 H 3.877239 1.066145 3.021101 1.823952 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572970 -0.491228 0.000000 2 6 0 0.753195 0.543686 0.000000 3 1 0 2.632713 -0.331966 0.000001 4 1 0 1.233352 -1.501833 -0.000002 5 6 0 -0.753195 0.543686 0.000000 6 1 0 1.197130 1.519050 0.000001 7 6 0 -1.572970 -0.491228 0.000000 8 1 0 -1.197130 1.519050 -0.000001 9 1 0 -2.632713 -0.331966 0.000000 10 1 0 -1.233352 -1.501833 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6648443 5.4387161 4.3861935 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6728237611 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.89D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 canonical form, NReq=1534391. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676107 -0.004624512 0.004351065 2 6 0.005861584 -0.012534508 -0.002508316 3 1 -0.000072843 0.001551970 -0.002007199 4 1 0.001580495 -0.000248177 -0.005247884 5 6 -0.005392778 0.012986442 0.000184383 6 1 -0.000053356 -0.002267721 0.003500200 7 6 -0.002589297 0.002780236 0.005132332 8 1 -0.001425000 0.000842557 0.003828351 9 1 0.000931106 -0.000724589 -0.002247393 10 1 0.000483982 0.002238302 -0.004985539 ------------------------------------------------------------------- Cartesian Forces: Max 0.012986442 RMS 0.004415715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019898979 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=-2.22239365D-03 EMin= 2.36824086D-03 Quartic linear search produced a step of -0.11392. Iteration 1 RMS(Cart)= 0.05289419 RMS(Int)= 0.00051067 Iteration 2 RMS(Cart)= 0.00071249 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49492 -0.00056 0.00752 -0.01388 -0.00636 2.48856 R2 2.02511 0.00091 -0.00035 0.00274 0.00238 2.02750 R3 2.01472 0.00547 0.00083 0.01155 0.01238 2.02710 R4 2.84666 -0.01990 0.00724 -0.07302 -0.06578 2.78088 R5 2.02511 0.00276 -0.00035 0.00711 0.00675 2.03186 R6 2.49492 -0.00056 0.00752 -0.01388 -0.00636 2.48856 R7 2.02511 0.00276 -0.00035 0.00711 0.00675 2.03186 R8 2.02511 0.00091 -0.00035 0.00274 0.00238 2.02750 R9 2.01472 0.00547 0.00083 0.01155 0.01238 2.02710 A1 2.09155 0.00293 0.00032 0.01554 0.01586 2.10741 A2 2.14748 -0.00106 -0.00605 0.00292 -0.00313 2.14435 A3 2.04416 -0.00187 0.00572 -0.01846 -0.01273 2.03143 A4 2.24071 -0.00869 -0.01667 -0.00875 -0.02542 2.21530 A5 2.04455 0.00751 0.00568 0.02551 0.03119 2.07574 A6 1.99792 0.00117 0.01099 -0.01676 -0.00577 1.99215 A7 2.24071 -0.00869 -0.01667 -0.00875 -0.02542 2.21530 A8 1.99792 0.00117 0.01099 -0.01676 -0.00577 1.99215 A9 2.04455 0.00751 0.00568 0.02551 0.03119 2.07574 A10 2.09155 0.00293 0.00032 0.01554 0.01586 2.10741 A11 2.14748 -0.00106 -0.00605 0.00292 -0.00313 2.14435 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 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 0.019899 0.000450 NO RMS Force 0.004819 0.000300 NO Maximum Displacement 0.133748 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 -1.272255 0.273996 -0.908868 2 6 0 -1.158984 -0.643704 0.028785 3 1 0 -1.723099 1.223828 -0.695128 4 1 0 -0.927876 0.124984 -1.913794 5 6 0 -0.567957 -1.983942 -0.112622 6 1 0 -1.526195 -0.426926 1.015826 7 6 0 -0.045703 -2.507381 -1.202329 8 1 0 -0.581930 -2.568184 0.789904 9 1 0 0.360260 -3.500479 -1.193585 10 1 0 0.001000 -1.981364 -2.136032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316890 0.000000 3 H 1.072905 2.080854 0.000000 4 H 1.072696 2.101882 1.823454 0.000000 5 C 2.495662 1.471579 3.458822 2.796664 0.000000 6 H 2.064031 1.075215 2.385607 3.040603 2.148468 7 C 3.053950 2.495662 4.122236 2.865966 1.316890 8 H 3.382361 2.148468 4.229295 3.831816 1.075215 9 H 4.122236 3.458822 5.187284 3.914330 2.080854 10 H 2.865966 2.796664 3.914330 2.312770 2.101882 6 7 8 9 10 6 H 0.000000 7 C 3.382361 0.000000 8 H 2.351099 2.064031 0.000000 9 H 4.229295 1.072905 2.385607 0.000000 10 H 3.831816 1.072696 3.040603 1.823454 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526975 -0.497274 0.000000 2 6 0 0.735790 0.555449 0.000000 3 1 0 2.593642 -0.381747 0.000001 4 1 0 1.156385 -1.503922 -0.000001 5 6 0 -0.735790 0.555449 0.000000 6 1 0 1.175549 1.536620 0.000002 7 6 0 -1.526975 -0.497274 0.000000 8 1 0 -1.175549 1.536620 -0.000001 9 1 0 -2.593642 -0.381747 0.000001 10 1 0 -1.156385 -1.503922 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0280850 5.7433995 4.5556114 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6970210059 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.33D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 canonical form, NReq=1534391. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001101907 0.003523801 -0.001232717 2 6 -0.000794681 -0.000425601 0.003442434 3 1 0.000162074 0.000293564 -0.001004002 4 1 0.000072310 -0.000003345 -0.000251883 5 6 -0.000583968 -0.000903461 0.003392011 6 1 -0.000389808 0.001264816 -0.000462872 7 6 0.001736315 -0.002912262 -0.001911778 8 1 0.000625511 -0.001037569 -0.000705795 9 1 0.000247055 0.000100863 -0.001024333 10 1 0.000027099 0.000099193 -0.000241063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523801 RMS 0.001436873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005109246 RMS 0.001573091 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=-1.52715587D-04 EMin= 2.36824086D-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 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48856 0.00450 0.00078 0.00622 0.00699 2.49556 R2 2.02750 -0.00001 -0.00029 0.00036 0.00007 2.02757 R3 2.02710 0.00026 -0.00151 0.00263 0.00112 2.02822 R4 2.78088 0.00511 0.00804 0.00386 0.01190 2.79279 R5 2.03186 -0.00004 -0.00083 0.00102 0.00019 2.03205 R6 2.48856 0.00450 0.00078 0.00622 0.00699 2.49556 R7 2.03186 -0.00004 -0.00083 0.00102 0.00019 2.03205 R8 2.02750 -0.00001 -0.00029 0.00036 0.00007 2.02757 R9 2.02710 0.00026 -0.00151 0.00263 0.00112 2.02822 A1 2.10741 0.00141 -0.00194 0.01002 0.00808 2.11549 A2 2.14435 -0.00067 0.00038 -0.00372 -0.00334 2.14101 A3 2.03143 -0.00074 0.00156 -0.00629 -0.00474 2.02669 A4 2.21530 -0.00051 0.00311 -0.00613 -0.00302 2.21227 A5 2.07574 -0.00117 -0.00381 -0.00088 -0.00469 2.07105 A6 1.99215 0.00168 0.00071 0.00701 0.00772 1.99987 A7 2.21530 -0.00051 0.00311 -0.00613 -0.00302 2.21227 A8 1.99215 0.00168 0.00071 0.00701 0.00772 1.99987 A9 2.07574 -0.00117 -0.00381 -0.00088 -0.00469 2.07105 A10 2.10741 0.00141 -0.00194 0.01002 0.00808 2.11549 A11 2.14435 -0.00067 0.00038 -0.00372 -0.00334 2.14101 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 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 0.005109 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.021217 0.001800 NO RMS Displacement 0.008536 0.001200 NO Predicted change in Energy=-1.004009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273232 0.275880 -0.908150 2 6 0 -1.161391 -0.641937 0.034752 3 1 0 -1.722279 1.229071 -0.705696 4 1 0 -0.926554 0.120507 -1.911953 5 6 0 -0.567834 -1.987912 -0.107260 6 1 0 -1.531007 -0.417613 1.019316 7 6 0 -0.044931 -2.509463 -1.202028 8 1 0 -0.578109 -2.578453 0.791327 9 1 0 0.363835 -3.501485 -1.204812 10 1 0 -0.001236 -1.977769 -2.133339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320591 0.000000 3 H 1.072942 2.088907 0.000000 4 H 1.073288 2.103837 1.821305 0.000000 5 C 2.502751 1.477879 3.469848 2.798397 0.000000 6 H 2.064583 1.075316 2.392450 3.040934 2.159332 7 C 3.058304 2.502751 4.127527 2.863214 1.320591 8 H 3.393911 2.159332 4.248228 3.835821 1.075316 9 H 4.127527 3.469848 5.194146 3.909473 2.088907 10 H 2.863214 2.798397 3.909473 2.303906 2.103837 6 7 8 9 10 6 H 0.000000 7 C 3.393911 0.000000 8 H 2.372598 2.064583 0.000000 9 H 4.248228 1.072942 2.392450 0.000000 10 H 3.835821 1.073288 3.040934 1.821305 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529152 -0.498882 0.000000 2 6 0 0.738939 0.559194 0.000001 3 1 0 2.597073 -0.395201 0.000000 4 1 0 1.151953 -1.503705 -0.000002 5 6 0 -0.738939 0.559194 0.000000 6 1 0 1.186299 1.537035 0.000002 7 6 0 -1.529152 -0.498882 0.000000 8 1 0 -1.186299 1.537035 -0.000003 9 1 0 -2.597073 -0.395201 -0.000001 10 1 0 -1.151953 -1.503705 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8752454 5.7214479 4.5352563 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4578803871 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.45D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 canonical form, NReq=1534391. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042761 -0.000398203 0.000429432 2 6 -0.000210966 0.000635561 -0.000179060 3 1 0.000066669 -0.000148240 -0.000020141 4 1 -0.000011898 -0.000035022 0.000093382 5 6 0.000308188 -0.000541795 -0.000303291 6 1 -0.000001961 0.000207588 -0.000296002 7 6 -0.000229188 0.000218507 0.000494503 8 1 0.000127699 -0.000086405 -0.000327018 9 1 -0.000064850 0.000149973 0.000011321 10 1 -0.000026454 -0.000001965 0.000096874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635561 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=-6.87540279D-06 EMin= 2.36824086D-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 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49556 -0.00077 0.00011 -0.00137 -0.00126 2.49429 R2 2.02757 -0.00016 0.00000 -0.00043 -0.00043 2.02713 R3 2.02822 -0.00009 0.00002 -0.00019 -0.00017 2.02805 R4 2.79279 0.00029 0.00019 0.00099 0.00118 2.79396 R5 2.03205 -0.00023 0.00000 -0.00059 -0.00059 2.03146 R6 2.49556 -0.00077 0.00011 -0.00137 -0.00126 2.49429 R7 2.03205 -0.00023 0.00000 -0.00059 -0.00059 2.03146 R8 2.02757 -0.00016 0.00000 -0.00043 -0.00043 2.02713 R9 2.02822 -0.00009 0.00002 -0.00019 -0.00017 2.02805 A1 2.11549 0.00002 0.00013 0.00030 0.00043 2.11592 A2 2.14101 -0.00006 -0.00005 -0.00040 -0.00045 2.14055 A3 2.02669 0.00004 -0.00008 0.00010 0.00002 2.02671 A4 2.21227 -0.00037 -0.00005 -0.00169 -0.00174 2.21053 A5 2.07105 -0.00010 -0.00008 -0.00098 -0.00106 2.06999 A6 1.99987 0.00047 0.00012 0.00267 0.00280 2.00266 A7 2.21227 -0.00037 -0.00005 -0.00169 -0.00174 2.21053 A8 1.99987 0.00047 0.00012 0.00267 0.00280 2.00266 A9 2.07105 -0.00010 -0.00008 -0.00098 -0.00106 2.06999 A10 2.11549 0.00002 0.00013 0.00030 0.00043 2.11592 A11 2.14101 -0.00006 -0.00005 -0.00040 -0.00045 2.14055 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.000771 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.007477 0.001800 NO RMS Displacement 0.002945 0.001200 NO Predicted change in Energy=-3.458484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272508 0.274073 -0.908087 2 6 0 -1.161729 -0.641858 0.035838 3 1 0 -1.721096 1.227699 -0.707888 4 1 0 -0.925137 0.116550 -1.911221 5 6 0 -0.567923 -1.988401 -0.106235 6 1 0 -1.532089 -0.414875 1.019171 7 6 0 -0.045756 -2.507753 -1.201594 8 1 0 -0.576855 -2.581025 0.790621 9 1 0 0.363463 -3.499332 -1.206632 10 1 0 -0.003108 -1.974251 -2.131817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319923 0.000000 3 H 1.072713 2.088364 0.000000 4 H 1.073200 2.102902 1.821047 0.000000 5 C 2.501639 1.478502 3.469164 2.795782 0.000000 6 H 2.063094 1.075003 2.390921 3.039408 2.161513 7 C 3.054444 2.501639 4.123605 2.857245 1.319923 8 H 3.394278 2.161513 4.249846 3.833818 1.075003 9 H 4.123605 3.469164 5.190275 3.902760 2.088364 10 H 2.857245 2.795782 3.902760 2.295702 2.102902 6 7 8 9 10 6 H 0.000000 7 C 3.394278 0.000000 8 H 2.378426 2.063094 0.000000 9 H 4.249846 1.072713 2.390921 0.000000 10 H 3.833818 1.073200 3.039408 1.821047 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527222 -0.499075 -0.000001 2 6 0 0.739251 0.559839 0.000001 3 1 0 2.595138 -0.397736 0.000002 4 1 0 1.147851 -1.502985 -0.000006 5 6 0 -0.739251 0.559839 -0.000002 6 1 0 1.189213 1.536141 0.000006 7 6 0 -1.527222 -0.499075 0.000001 8 1 0 -1.189213 1.536141 -0.000005 9 1 0 -2.595138 -0.397736 -0.000001 10 1 0 -1.147851 -1.502985 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601412 5.7315590 4.5409558 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4963138042 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.43D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cisbutadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1534391. 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=0.91D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031000 0.000069285 -0.000211121 2 6 -0.000012861 -0.000087161 0.000173091 3 1 -0.000005730 0.000003547 0.000015135 4 1 -0.000019421 0.000038839 0.000012080 5 6 -0.000059102 0.000017733 0.000184162 6 1 0.000017700 -0.000048778 0.000008252 7 6 0.000055408 0.000013985 -0.000216951 8 1 -0.000023073 0.000043639 0.000017999 9 1 -0.000000137 -0.000009186 0.000013787 10 1 0.000016217 -0.000041903 0.000003567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216951 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 1.6545D-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=-1.62928318D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85845 0.14155 Iteration 1 RMS(Cart)= 0.00035582 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49429 0.00021 0.00018 0.00012 0.00029 2.49459 R2 2.02713 0.00001 0.00006 -0.00005 0.00001 2.02714 R3 2.02805 -0.00002 0.00002 -0.00010 -0.00007 2.02798 R4 2.79396 -0.00003 -0.00017 0.00010 -0.00006 2.79390 R5 2.03146 -0.00001 0.00008 -0.00012 -0.00004 2.03143 R6 2.49429 0.00021 0.00018 0.00012 0.00029 2.49459 R7 2.03146 -0.00001 0.00008 -0.00012 -0.00004 2.03143 R8 2.02713 0.00001 0.00006 -0.00005 0.00001 2.02714 R9 2.02805 -0.00002 0.00002 -0.00010 -0.00007 2.02798 A1 2.11592 -0.00005 -0.00006 -0.00024 -0.00030 2.11562 A2 2.14055 0.00006 0.00006 0.00028 0.00034 2.14089 A3 2.02671 -0.00002 0.00000 -0.00003 -0.00004 2.02668 A4 2.21053 0.00002 0.00025 -0.00019 0.00006 2.21059 A5 2.06999 0.00004 0.00015 0.00009 0.00024 2.07023 A6 2.00266 -0.00006 -0.00040 0.00009 -0.00030 2.00236 A7 2.21053 0.00002 0.00025 -0.00019 0.00006 2.21059 A8 2.00266 -0.00006 -0.00040 0.00009 -0.00030 2.00236 A9 2.06999 0.00004 0.00015 0.00009 0.00024 2.07023 A10 2.11592 -0.00005 -0.00006 -0.00024 -0.00030 2.11562 A11 2.14055 0.00006 0.00006 0.00028 0.00034 2.14089 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.000209 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.299961D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3199 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0727 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4785 -DE/DX = 0.0 ! ! R5 R(2,6) 1.075 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3199 -DE/DX = 0.0002 ! ! R7 R(5,8) 1.075 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0727 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.2333 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6447 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 116.1221 -DE/DX = 0.0 ! ! A4 A(1,2,5) 126.6541 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.6017 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.7442 -DE/DX = -0.0001 ! ! A7 A(2,5,7) 126.6541 -DE/DX = 0.0 ! ! A8 A(2,5,8) 114.7442 -DE/DX = -0.0001 ! ! A9 A(7,5,8) 118.6017 -DE/DX = 0.0 ! ! A10 A(5,7,9) 121.2333 -DE/DX = 0.0 ! ! A11 A(5,7,10) 122.6447 -DE/DX = 0.0001 ! ! A12 A(9,7,10) 116.1221 -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(1,2,5,7) 0.0004 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -179.9997 -DE/DX = 0.0 ! ! D7 D(6,2,5,7) -179.9996 -DE/DX = 0.0 ! ! D8 D(6,2,5,8) 0.0004 -DE/DX = 0.0 ! ! D9 D(2,5,7,9) -180.0 -DE/DX = 0.0 ! ! D10 D(2,5,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,5,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,5,7,10) -179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272508 0.274073 -0.908087 2 6 0 -1.161729 -0.641858 0.035838 3 1 0 -1.721096 1.227699 -0.707888 4 1 0 -0.925137 0.116550 -1.911221 5 6 0 -0.567923 -1.988401 -0.106235 6 1 0 -1.532089 -0.414875 1.019171 7 6 0 -0.045756 -2.507753 -1.201594 8 1 0 -0.576855 -2.581025 0.790621 9 1 0 0.363463 -3.499332 -1.206632 10 1 0 -0.003108 -1.974251 -2.131817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319923 0.000000 3 H 1.072713 2.088364 0.000000 4 H 1.073200 2.102902 1.821047 0.000000 5 C 2.501639 1.478502 3.469164 2.795782 0.000000 6 H 2.063094 1.075003 2.390921 3.039408 2.161513 7 C 3.054444 2.501639 4.123605 2.857245 1.319923 8 H 3.394278 2.161513 4.249846 3.833818 1.075003 9 H 4.123605 3.469164 5.190275 3.902760 2.088364 10 H 2.857245 2.795782 3.902760 2.295702 2.102902 6 7 8 9 10 6 H 0.000000 7 C 3.394278 0.000000 8 H 2.378426 2.063094 0.000000 9 H 4.249846 1.072713 2.390921 0.000000 10 H 3.833818 1.073200 3.039408 1.821047 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527222 -0.499075 -0.000001 2 6 0 0.739251 0.559839 0.000001 3 1 0 2.595138 -0.397736 0.000002 4 1 0 1.147851 -1.502985 -0.000006 5 6 0 -0.739251 0.559839 -0.000002 6 1 0 1.189213 1.536141 0.000006 7 6 0 -1.527222 -0.499075 0.000001 8 1 0 -1.189213 1.536141 -0.000005 9 1 0 -2.595138 -0.397736 -0.000001 10 1 0 -1.147851 -1.502985 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601412 5.7315590 4.5409558 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17782 -11.17730 -11.16569 -11.16561 -1.09061 Alpha occ. eigenvalues -- -1.00023 -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 0.541574 0.396542 0.398308 -0.080331 -0.040418 2 C 0.541574 5.209025 -0.050329 -0.052875 0.319470 0.401719 3 H 0.396542 -0.050329 0.457690 -0.021427 0.002445 -0.002513 4 H 0.398308 -0.052875 -0.021427 0.460398 -0.001508 0.002146 5 C -0.080331 0.319470 0.002445 -0.001508 5.209025 -0.038469 6 H -0.040418 0.401719 -0.002513 0.002146 -0.038469 0.446984 7 C -0.003583 -0.080331 -0.000039 0.000689 0.541574 0.001917 8 H 0.001917 -0.038469 -0.000040 0.000058 0.401719 -0.000475 9 H -0.000039 0.002445 0.000000 -0.000031 -0.050329 -0.000040 10 H 0.000689 -0.001508 -0.000031 0.002524 -0.052875 0.000058 7 8 9 10 1 C -0.003583 0.001917 -0.000039 0.000689 2 C -0.080331 -0.038469 0.002445 -0.001508 3 H -0.000039 -0.000040 0.000000 -0.000031 4 H 0.000689 0.000058 -0.000031 0.002524 5 C 0.541574 0.401719 -0.050329 -0.052875 6 H 0.001917 -0.000475 -0.000040 0.000058 7 C 5.193131 -0.040418 0.396542 0.398308 8 H -0.040418 0.446984 -0.002513 0.002146 9 H 0.396542 -0.002513 0.457690 -0.021427 10 H 0.398308 0.002146 -0.021427 0.460398 Mulliken charges: 1 1 C -0.407790 2 C -0.250721 3 H 0.217702 4 H 0.211717 5 C -0.250721 6 H 0.229091 7 C -0.407790 8 H 0.229091 9 H 0.217702 10 H 0.211717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021630 2 C -0.021630 5 C -0.021630 7 C 0.021630 Electronic spatial extent (au): = 304.7486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0341 Z= 0.0000 Tot= 0.0341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9041 YY= -22.5273 ZZ= -29.2812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0001 YY= 2.3769 ZZ= -4.3770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2903 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.2965 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.1983 YYYY= -89.2252 ZZZZ= -30.8452 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.6105 XXZZ= -59.8702 YYZZ= -23.0571 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054963138042D+02 E-N=-5.688317048037D+02 KE= 1.537329125861D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C4H6|ML4111|17-Mar-2014| 0||# opt hf/3-21g geom=connectivity||cisbutadiene_opt||0,1|C,-1.272508 4418,0.274073289,-0.9080870996|C,-1.1617289296,-0.6418583932,0.0358378 55|H,-1.7210958426,1.2276993268,-0.7078876071|H,-0.9251369769,0.116550 2028,-1.9112208442|C,-0.5679232221,-1.9884013596,-0.106235003|H,-1.532 0888156,-0.414874807,1.0191711105|C,-0.0457556265,-2.5077534082,-1.201 5941765|H,-0.5768551075,-2.5810245562,0.7906207563|H,0.3634628427,-3.4 99331936,-1.2066320982|H,-0.0031082902,-1.9742506183,-2.1318165932||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-154.0539432|RMSD=9.112e-009|RMSF= 7.879e-005|Dipole=-0.0026085,-0.0025151,0.0129351|Quadrupole=-2.299945 5,0.8545367,1.4454088,-1.5515925,-1.1222037,-0.4904857|PG=C01 [X(C4H6) ]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 12:00:31 2014.