Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3228. 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\ql811\Desktop\COMPPHY\Diels Alder\PARTi\qlocisbutadieneOPT 2DFT.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- cisbutadieneOPT --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4476 0. -0.5477 H 2.5176 0. -0.5477 H 0.9126 0. -1.47434 C 0.77 0. 0.62594 H 1.305 0. 1.55259 C -0.77 0. 0.62594 H -1.305 0. 1.55259 C -1.4476 0. -0.5477 H -0.9126 0. -1.47434 H -2.5176 0. -0.5477 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) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447600 0.000000 -0.547698 2 1 0 2.517600 0.000000 -0.547698 3 1 0 0.912600 0.000000 -1.474345 4 6 0 0.770000 0.000000 0.625940 5 1 0 1.305000 0.000000 1.552587 6 6 0 -0.770000 0.000000 0.625940 7 1 0 -1.305000 0.000000 1.552587 8 6 0 -1.447600 0.000000 -0.547698 9 1 0 -0.912600 0.000000 -1.474345 10 1 0 -2.517600 0.000000 -0.547698 --------------------------------------------------------------------- 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 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.462370 4.361590 3.752342 2.272510 2.610000 8 C 2.895200 3.965200 2.535590 2.509019 3.462370 9 H 2.535590 3.553160 1.825200 2.691159 3.752342 10 H 3.965200 5.035200 3.553160 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 C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.447600 -0.547698 2 1 0 0.000000 2.517600 -0.547698 3 1 0 0.000000 0.912600 -1.474345 4 6 0 0.000000 0.770000 0.625940 5 1 0 0.000000 1.305000 1.552587 6 6 0 0.000000 -0.770000 0.625940 7 1 0 0.000000 -1.305000 1.552587 8 6 0 0.000000 -1.447600 -0.547698 9 1 0 0.000000 -0.912600 -1.474345 10 1 0 0.000000 -2.517600 -0.547698 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7915165161 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.80D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.976199213 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19558 -10.19538 -10.17886 -10.17886 -0.79352 Alpha occ. eigenvalues -- -0.71973 -0.61257 -0.53153 -0.49421 -0.43162 Alpha occ. eigenvalues -- -0.41305 -0.36715 -0.34988 -0.30964 -0.22431 Alpha virt. eigenvalues -- -0.02838 0.08223 0.11490 0.11645 0.15977 Alpha virt. eigenvalues -- 0.18088 0.21120 0.22568 0.29190 0.33177 Alpha virt. eigenvalues -- 0.43269 0.46877 0.53024 0.56065 0.57383 Alpha virt. eigenvalues -- 0.60227 0.61818 0.63559 0.67148 0.67910 Alpha virt. eigenvalues -- 0.68505 0.85199 0.85538 0.89431 0.91645 Alpha virt. eigenvalues -- 0.92362 0.97259 1.00906 1.06439 1.07022 Alpha virt. eigenvalues -- 1.16787 1.25589 1.35627 1.45521 1.47568 Alpha virt. eigenvalues -- 1.50485 1.65089 1.74380 1.74895 1.89673 Alpha virt. eigenvalues -- 1.96967 2.01568 2.13638 2.15353 2.21439 Alpha virt. eigenvalues -- 2.24333 2.29078 2.46857 2.50934 2.56271 Alpha virt. eigenvalues -- 2.62987 2.83229 2.96093 4.05779 4.15067 Alpha virt. eigenvalues -- 4.20397 4.44548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041778 0.368700 0.364915 0.657341 -0.054427 -0.035080 2 H 0.368700 0.555755 -0.039690 -0.026464 -0.006836 0.004404 3 H 0.364915 -0.039690 0.565386 -0.031990 0.006152 -0.017276 4 C 0.657341 -0.026464 -0.031990 4.796980 0.366235 0.419978 5 H -0.054427 -0.006836 0.006152 0.366235 0.596370 -0.042244 6 C -0.035080 0.004404 -0.017276 0.419978 -0.042244 4.796980 7 H 0.005011 -0.000132 0.000013 -0.042244 -0.003481 0.366235 8 C -0.025500 0.000342 0.004676 -0.035080 0.005011 0.657341 9 H 0.004676 -0.000092 0.005622 -0.017276 0.000013 -0.031990 10 H 0.000342 -0.000004 -0.000092 0.004404 -0.000132 -0.026464 7 8 9 10 1 C 0.005011 -0.025500 0.004676 0.000342 2 H -0.000132 0.000342 -0.000092 -0.000004 3 H 0.000013 0.004676 0.005622 -0.000092 4 C -0.042244 -0.035080 -0.017276 0.004404 5 H -0.003481 0.005011 0.000013 -0.000132 6 C 0.366235 0.657341 -0.031990 -0.026464 7 H 0.596370 -0.054427 0.006152 -0.006836 8 C -0.054427 5.041778 0.364915 0.368700 9 H 0.006152 0.364915 0.565386 -0.039690 10 H -0.006836 0.368700 -0.039690 0.555755 Mulliken charges: 1 1 C -0.327755 2 H 0.144017 3 H 0.142284 4 C -0.091884 5 H 0.133338 6 C -0.091884 7 H 0.133338 8 C -0.327755 9 H 0.142284 10 H 0.144017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041454 4 C 0.041454 6 C 0.041454 8 C -0.041454 Electronic spatial extent (au): = 297.4746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1405 Tot= 0.1405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9577 YY= -22.7898 ZZ= -22.3670 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5862 YY= 1.5817 ZZ= 2.0045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0039 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1669 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7129 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.0773 YYYY= -242.8671 ZZZZ= -102.7959 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.8490 XXZZ= -24.1405 YYZZ= -60.6390 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915165161D+02 E-N=-5.700185049542D+02 KE= 1.543713552258D+02 Symmetry A1 KE= 7.596351618903D+01 Symmetry A2 KE= 2.270442151135D+00 Symmetry B1 KE= 1.943106993741D+00 Symmetry B2 KE= 7.419428989189D+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 -0.008465546 0.000000000 0.035155806 2 1 0.011095791 0.000000000 -0.003996835 3 1 0.003051608 0.000000000 -0.011225928 4 6 -0.031220909 0.000000000 -0.031977413 5 1 0.002947200 0.000000000 0.012044370 6 6 0.031220909 0.000000000 -0.031977413 7 1 -0.002947200 0.000000000 0.012044370 8 6 0.008465546 0.000000000 0.035155806 9 1 -0.003051608 0.000000000 -0.011225928 10 1 -0.011095791 0.000000000 -0.003996835 ------------------------------------------------------------------- Cartesian Forces: Max 0.035155806 RMS 0.015775665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033496593 RMS 0.012654397 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=-1.99593320D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18888471 RMS(Int)= 0.01059001 Iteration 2 RMS(Cart)= 0.01746326 RMS(Int)= 0.00009745 Iteration 3 RMS(Cart)= 0.00020525 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01110 0.00000 0.02829 0.02829 2.05029 R2 2.02201 0.00820 0.00000 0.02089 0.02089 2.04290 R3 2.56096 -0.01442 0.00000 -0.02579 -0.02579 2.53517 R4 2.02201 0.01190 0.00000 0.03035 0.03035 2.05235 R5 2.91018 -0.02259 0.00000 -0.07404 -0.07404 2.83614 R6 2.02201 0.01190 0.00000 0.03035 0.03035 2.05235 R7 2.56096 -0.01442 0.00000 -0.02579 -0.02579 2.53517 R8 2.02201 0.00820 0.00000 0.02089 0.02089 2.04290 R9 2.02201 0.01110 0.00000 0.02829 0.02829 2.05029 A1 2.09440 -0.00826 0.00000 -0.04589 -0.04589 2.04851 A2 2.09440 -0.00018 0.00000 -0.00098 -0.00098 2.09341 A3 2.09440 0.00843 0.00000 0.04687 0.04687 2.14127 A4 2.09440 -0.01324 0.00000 -0.05030 -0.05030 2.04409 A5 2.09440 0.03350 0.00000 0.13959 0.13959 2.23399 A6 2.09440 -0.02026 0.00000 -0.08929 -0.08929 2.00511 A7 2.09440 -0.02026 0.00000 -0.08929 -0.08929 2.00511 A8 2.09440 0.03350 0.00000 0.13959 0.13959 2.23399 A9 2.09440 -0.01324 0.00000 -0.05030 -0.05030 2.04409 A10 2.09440 0.00843 0.00000 0.04687 0.04687 2.14127 A11 2.09440 -0.00018 0.00000 -0.00098 -0.00098 2.09341 A12 2.09440 -0.00826 0.00000 -0.04589 -0.04589 2.04851 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033497 0.000450 NO RMS Force 0.012654 0.000300 NO Maximum Displacement 0.578486 0.001800 NO RMS Displacement 0.199534 0.001200 NO Predicted change in Energy=-1.077517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576319 0.000000 -0.524527 2 1 0 2.650585 0.000000 -0.372510 3 1 0 1.218722 0.000000 -1.544727 4 6 0 0.750411 0.000000 0.532660 5 1 0 1.207407 0.000000 1.517891 6 6 0 -0.750411 0.000000 0.532660 7 1 0 -1.207407 0.000000 1.517891 8 6 0 -1.576319 0.000000 -0.524527 9 1 0 -1.218722 0.000000 -1.544727 10 1 0 -2.650585 0.000000 -0.372510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084969 0.000000 3 H 1.081057 1.850493 0.000000 4 C 1.341554 2.104755 2.129519 0.000000 5 H 2.075467 2.378314 3.062639 1.086059 0.000000 6 C 2.555644 3.519390 2.862345 1.500822 2.191742 7 H 3.452622 4.296245 3.907138 2.191742 2.414814 8 C 3.152637 4.229636 2.975409 2.555644 3.452622 9 H 2.975409 4.042973 2.437443 2.862345 3.907138 10 H 4.229636 5.301170 4.042973 3.519390 4.296245 6 7 8 9 10 6 C 0.000000 7 H 1.086059 0.000000 8 C 1.341554 2.075467 0.000000 9 H 2.129519 3.062639 1.081057 0.000000 10 H 2.104755 2.378314 1.084969 1.850493 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.576319 -0.501157 2 1 0 0.000000 2.650585 -0.349140 3 1 0 0.000000 1.218722 -1.521357 4 6 0 0.000000 0.750411 0.556030 5 1 0 0.000000 1.207407 1.541261 6 6 0 0.000000 -0.750411 0.556030 7 1 0 0.000000 -1.207407 1.541261 8 6 0 0.000000 -1.576319 -0.501157 9 1 0 0.000000 -1.218722 -1.521357 10 1 0 0.000000 -2.650585 -0.349140 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8409207 5.4200221 4.3424130 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.7497372241 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.07D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTi\qlocisbutadieneOPT2DFT.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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4448754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985158763 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0105 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 -0.003330816 0.000000000 0.006666108 2 1 0.000843915 0.000000000 -0.001773447 3 1 -0.000750207 0.000000000 -0.004185919 4 6 -0.014756995 0.000000000 -0.003571786 5 1 -0.000769506 0.000000000 0.002865043 6 6 0.014756995 0.000000000 -0.003571786 7 1 0.000769506 0.000000000 0.002865043 8 6 0.003330816 0.000000000 0.006666108 9 1 0.000750207 0.000000000 -0.004185919 10 1 -0.000843915 0.000000000 -0.001773447 ------------------------------------------------------------------- Cartesian Forces: Max 0.014756995 RMS 0.004595654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018763610 RMS 0.003844501 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= -8.96D-03 DEPred=-1.08D-02 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4700D-01 Trust test= 8.31D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01482 0.01482 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15179 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.22000 0.22138 Eigenvalues --- 0.31712 0.36474 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37879 0.53453 0.53930 RFO step: Lambda=-1.89218221D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.04162. Iteration 1 RMS(Cart)= 0.02826577 RMS(Int)= 0.00008564 Iteration 2 RMS(Cart)= 0.00008543 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.76D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05029 0.00059 0.00118 0.00338 0.00456 2.05485 R2 2.04290 0.00420 0.00087 0.01297 0.01384 2.05674 R3 2.53517 -0.00255 -0.00107 -0.00644 -0.00751 2.52766 R4 2.05235 0.00228 0.00126 0.00821 0.00947 2.06182 R5 2.83614 -0.01876 -0.00308 -0.07280 -0.07588 2.76027 R6 2.05235 0.00228 0.00126 0.00821 0.00947 2.06182 R7 2.53517 -0.00255 -0.00107 -0.00644 -0.00751 2.52766 R8 2.04290 0.00420 0.00087 0.01297 0.01384 2.05674 R9 2.05029 0.00059 0.00118 0.00338 0.00456 2.05485 A1 2.04851 -0.00174 -0.00191 -0.01451 -0.01642 2.03209 A2 2.09341 0.00210 -0.00004 0.01344 0.01340 2.10681 A3 2.14127 -0.00036 0.00195 0.00107 0.00302 2.14428 A4 2.04409 0.00391 -0.00209 0.01846 0.01637 2.06046 A5 2.23399 -0.00391 0.00581 -0.00899 -0.00318 2.23081 A6 2.00511 0.00000 -0.00372 -0.00947 -0.01319 1.99192 A7 2.00511 0.00000 -0.00372 -0.00947 -0.01319 1.99192 A8 2.23399 -0.00391 0.00581 -0.00899 -0.00318 2.23081 A9 2.04409 0.00391 -0.00209 0.01846 0.01637 2.06046 A10 2.14127 -0.00036 0.00195 0.00107 0.00302 2.14428 A11 2.09341 0.00210 -0.00004 0.01344 0.01340 2.10681 A12 2.04851 -0.00174 -0.00191 -0.01451 -0.01642 2.03209 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018764 0.000450 NO RMS Force 0.003845 0.000300 NO Maximum Displacement 0.058699 0.001800 NO RMS Displacement 0.028309 0.001200 NO Predicted change in Energy=-9.355435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550444 0.000000 -0.521545 2 1 0 2.629476 0.000000 -0.387056 3 1 0 1.190261 0.000000 -1.548600 4 6 0 0.730335 0.000000 0.535121 5 1 0 1.176345 0.000000 1.530867 6 6 0 -0.730335 0.000000 0.535121 7 1 0 -1.176345 0.000000 1.530867 8 6 0 -1.550444 0.000000 -0.521545 9 1 0 -1.190261 0.000000 -1.548600 10 1 0 -2.629476 0.000000 -0.387056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087381 0.000000 3 H 1.088382 1.849466 0.000000 4 C 1.337580 2.111196 2.133876 0.000000 5 H 2.086227 2.406245 3.079498 1.091070 0.000000 6 C 2.513661 3.484070 2.833828 1.460670 2.151032 7 H 3.412883 4.261772 3.883804 2.151032 2.352690 8 C 3.100887 4.182083 2.926825 2.513661 3.412883 9 H 2.926825 3.992439 2.380521 2.833828 3.883804 10 H 4.182083 5.258952 3.992439 3.484070 4.261772 6 7 8 9 10 6 C 0.000000 7 H 1.091070 0.000000 8 C 1.337580 2.086227 0.000000 9 H 2.133876 3.079498 1.088382 0.000000 10 H 2.111196 2.406245 1.087381 1.849466 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.550444 -0.499989 2 1 0 0.000000 2.629476 -0.365501 3 1 0 0.000000 1.190261 -1.527045 4 6 0 0.000000 0.730335 0.556677 5 1 0 0.000000 1.176345 1.552422 6 6 0 0.000000 -0.730335 0.556677 7 1 0 0.000000 -1.176345 1.552422 8 6 0 0.000000 -1.550444 -0.499989 9 1 0 0.000000 -1.190261 -1.527045 10 1 0 0.000000 -2.629476 -0.365501 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7312299 5.6106035 4.4592955 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6037761967 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.86D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTi\qlocisbutadieneOPT2DFT.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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4448754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985802910 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0102 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 0.003200423 0.000000000 -0.002088234 2 1 -0.000883737 0.000000000 -0.000810313 3 1 0.000011046 0.000000000 0.000861969 4 6 0.004012089 0.000000000 0.003252591 5 1 0.000914214 0.000000000 -0.001216014 6 6 -0.004012089 0.000000000 0.003252591 7 1 -0.000914214 0.000000000 -0.001216014 8 6 -0.003200423 0.000000000 -0.002088234 9 1 -0.000011046 0.000000000 0.000861969 10 1 0.000883737 0.000000000 -0.000810313 ------------------------------------------------------------------- Cartesian Forces: Max 0.004012089 RMS 0.001746899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007254034 RMS 0.001668076 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= -6.44D-04 DEPred=-9.36D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 8.4853D-01 2.7322D-01 Trust test= 6.89D-01 RLast= 9.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01500 0.01500 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16144 0.16546 0.22000 0.26048 Eigenvalues --- 0.35228 0.36364 0.37230 0.37230 0.37230 Eigenvalues --- 0.37292 0.37744 0.53930 0.55605 RFO step: Lambda=-9.22711331D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.24725. Iteration 1 RMS(Cart)= 0.01078291 RMS(Int)= 0.00004868 Iteration 2 RMS(Cart)= 0.00005735 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.86D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05485 -0.00098 -0.00113 -0.00120 -0.00232 2.05253 R2 2.05674 -0.00082 -0.00342 0.00138 -0.00204 2.05470 R3 2.52766 0.00304 0.00186 0.00265 0.00451 2.53217 R4 2.06182 -0.00074 -0.00234 0.00039 -0.00196 2.05987 R5 2.76027 0.00725 0.01876 0.00108 0.01984 2.78010 R6 2.06182 -0.00074 -0.00234 0.00039 -0.00196 2.05987 R7 2.52766 0.00304 0.00186 0.00265 0.00451 2.53217 R8 2.05674 -0.00082 -0.00342 0.00138 -0.00204 2.05470 R9 2.05485 -0.00098 -0.00113 -0.00120 -0.00232 2.05253 A1 2.03209 -0.00029 0.00406 -0.00484 -0.00078 2.03131 A2 2.10681 0.00114 -0.00331 0.00849 0.00517 2.11199 A3 2.14428 -0.00085 -0.00075 -0.00365 -0.00440 2.13989 A4 2.06046 -0.00075 -0.00405 0.00071 -0.00333 2.05712 A5 2.23081 -0.00125 0.00079 -0.00669 -0.00591 2.22490 A6 1.99192 0.00200 0.00326 0.00598 0.00924 2.00116 A7 1.99192 0.00200 0.00326 0.00598 0.00924 2.00116 A8 2.23081 -0.00125 0.00079 -0.00669 -0.00591 2.22490 A9 2.06046 -0.00075 -0.00405 0.00071 -0.00333 2.05712 A10 2.14428 -0.00085 -0.00075 -0.00365 -0.00440 2.13989 A11 2.10681 0.00114 -0.00331 0.00849 0.00517 2.11199 A12 2.03209 -0.00029 0.00406 -0.00484 -0.00078 2.03131 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007254 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.026459 0.001800 NO RMS Displacement 0.010773 0.001200 NO Predicted change in Energy=-1.338861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550887 0.000000 -0.521747 2 1 0 2.630122 0.000000 -0.399363 3 1 0 1.180508 0.000000 -1.544022 4 6 0 0.735584 0.000000 0.541640 5 1 0 1.190347 0.000000 1.532280 6 6 0 -0.735584 0.000000 0.541640 7 1 0 -1.190347 0.000000 1.532280 8 6 0 -1.550887 0.000000 -0.521747 9 1 0 -1.180508 0.000000 -1.544022 10 1 0 -2.630122 0.000000 -0.399363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086152 0.000000 3 H 1.087302 1.847059 0.000000 4 C 1.339967 2.115363 2.132591 0.000000 5 H 2.085430 2.409191 3.076318 1.090035 0.000000 6 C 2.521655 3.494777 2.832207 1.471168 2.165774 7 H 3.425404 4.281031 3.883888 2.165774 2.380693 8 C 3.101775 4.182800 2.916430 2.521655 3.425404 9 H 2.916430 3.978837 2.361016 2.832207 3.883888 10 H 4.182800 5.260244 3.978837 3.494777 4.281031 6 7 8 9 10 6 C 0.000000 7 H 1.090035 0.000000 8 C 1.339967 2.085430 0.000000 9 H 2.132591 3.076318 1.087302 0.000000 10 H 2.115363 2.409191 1.086152 1.847059 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.550887 -0.502297 2 1 0 0.000000 2.630122 -0.379913 3 1 0 0.000000 1.180508 -1.524572 4 6 0 0.000000 0.735584 0.561090 5 1 0 0.000000 1.190347 1.551730 6 6 0 0.000000 -0.735584 0.561090 7 1 0 0.000000 -1.190347 1.551730 8 6 0 0.000000 -1.550887 -0.502297 9 1 0 0.000000 -1.180508 -1.524572 10 1 0 0.000000 -2.630122 -0.379913 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5685596 5.5954009 4.4428256 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4009043049 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.89D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTi\qlocisbutadieneOPT2DFT.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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=4448754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985943512 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077721 0.000000000 0.000160378 2 1 -0.000175845 0.000000000 -0.000229557 3 1 -0.000041520 0.000000000 0.000069543 4 6 0.000037742 0.000000000 0.000286237 5 1 0.000096218 0.000000000 -0.000286601 6 6 -0.000037742 0.000000000 0.000286237 7 1 -0.000096218 0.000000000 -0.000286601 8 6 -0.000077721 0.000000000 0.000160378 9 1 0.000041520 0.000000000 0.000069543 10 1 0.000175845 0.000000000 -0.000229557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286601 RMS 0.000140640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699770 RMS 0.000257467 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= -1.41D-04 DEPred=-1.34D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 8.4853D-01 8.5765D-02 Trust test= 1.05D+00 RLast= 2.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01493 0.01493 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13983 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16169 0.22000 0.23076 Eigenvalues --- 0.36270 0.36785 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.38645 0.53930 0.57974 RFO step: Lambda=-8.65885431D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.10702. Iteration 1 RMS(Cart)= 0.00554519 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.83D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05253 -0.00020 -0.00025 -0.00035 -0.00060 2.05193 R2 2.05470 -0.00005 -0.00022 0.00005 -0.00017 2.05453 R3 2.53217 -0.00009 0.00048 -0.00056 -0.00007 2.53210 R4 2.05987 -0.00022 -0.00021 -0.00043 -0.00064 2.05923 R5 2.78010 -0.00001 0.00212 -0.00156 0.00057 2.78067 R6 2.05987 -0.00022 -0.00021 -0.00043 -0.00064 2.05923 R7 2.53217 -0.00009 0.00048 -0.00056 -0.00007 2.53210 R8 2.05470 -0.00005 -0.00022 0.00005 -0.00017 2.05453 R9 2.05253 -0.00020 -0.00025 -0.00035 -0.00060 2.05193 A1 2.03131 -0.00010 -0.00008 -0.00097 -0.00105 2.03026 A2 2.11199 0.00033 0.00055 0.00205 0.00260 2.11459 A3 2.13989 -0.00023 -0.00047 -0.00108 -0.00155 2.13834 A4 2.05712 0.00014 -0.00036 0.00025 -0.00011 2.05702 A5 2.22490 -0.00070 -0.00063 -0.00252 -0.00315 2.22175 A6 2.00116 0.00056 0.00099 0.00227 0.00326 2.00442 A7 2.00116 0.00056 0.00099 0.00227 0.00326 2.00442 A8 2.22490 -0.00070 -0.00063 -0.00252 -0.00315 2.22175 A9 2.05712 0.00014 -0.00036 0.00025 -0.00011 2.05702 A10 2.13989 -0.00023 -0.00047 -0.00108 -0.00155 2.13834 A11 2.11199 0.00033 0.00055 0.00205 0.00260 2.11459 A12 2.03131 -0.00010 -0.00008 -0.00097 -0.00105 2.03026 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.015118 0.001800 NO RMS Displacement 0.005547 0.001200 NO Predicted change in Energy=-5.554264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547657 0.000000 -0.521521 2 1 0 2.627264 0.000000 -0.405382 3 1 0 1.172508 0.000000 -1.541959 4 6 0 0.735734 0.000000 0.544401 5 1 0 1.193582 0.000000 1.533248 6 6 0 -0.735734 0.000000 0.544401 7 1 0 -1.193582 0.000000 1.533248 8 6 0 -1.547657 0.000000 -0.521521 9 1 0 -1.172508 0.000000 -1.541959 10 1 0 -2.627264 0.000000 -0.405382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085836 0.000000 3 H 1.087213 1.846111 0.000000 4 C 1.339928 2.116595 2.131589 0.000000 5 H 2.085052 2.411168 3.075280 1.089699 0.000000 6 C 2.519933 3.494544 2.827416 1.471467 2.167966 7 H 3.425852 4.284524 3.880113 2.167966 2.387163 8 C 3.095313 4.176536 2.905269 2.519933 3.425852 9 H 2.905269 3.966116 2.345015 2.827416 3.880113 10 H 4.176536 5.254528 3.966116 3.494544 4.284524 6 7 8 9 10 6 C 0.000000 7 H 1.089699 0.000000 8 C 1.339928 2.085052 0.000000 9 H 2.131589 3.075280 1.087213 0.000000 10 H 2.116595 2.411168 1.085836 1.846111 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547657 -0.503067 2 1 0 0.000000 2.627264 -0.386928 3 1 0 0.000000 1.172508 -1.523505 4 6 0 0.000000 0.735734 0.562855 5 1 0 0.000000 1.193582 1.551702 6 6 0 0.000000 -0.735734 0.562855 7 1 0 0.000000 -1.193582 1.551702 8 6 0 0.000000 -1.547657 -0.503067 9 1 0 0.000000 -1.172508 -1.523505 10 1 0 0.000000 -2.627264 -0.386928 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5043409 5.6132780 4.4513438 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4397868473 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.88D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTi\qlocisbutadieneOPT2DFT.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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4448754. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.985949555 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068303 0.000000000 -0.000004898 2 1 0.000005276 0.000000000 -0.000004482 3 1 0.000000828 0.000000000 -0.000018809 4 6 0.000005058 0.000000000 0.000044496 5 1 -0.000021873 0.000000000 -0.000016307 6 6 -0.000005058 0.000000000 0.000044496 7 1 0.000021873 0.000000000 -0.000016307 8 6 0.000068303 0.000000000 -0.000004898 9 1 -0.000000828 0.000000000 -0.000018809 10 1 -0.000005276 0.000000000 -0.000004482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068303 RMS 0.000022864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100353 RMS 0.000034672 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= -6.04D-06 DEPred=-5.55D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.98D-03 DXNew= 8.4853D-01 2.3926D-02 Trust test= 1.09D+00 RLast= 7.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13615 0.16000 0.16000 Eigenvalues --- 0.16000 0.16134 0.16195 0.20985 0.22000 Eigenvalues --- 0.36466 0.36834 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.37900 0.53930 0.58040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.57894672D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08121 -0.08121 Iteration 1 RMS(Cart)= 0.00062985 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.07D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05193 0.00000 -0.00005 0.00006 0.00001 2.05194 R2 2.05453 0.00002 -0.00001 0.00005 0.00004 2.05457 R3 2.53210 -0.00002 -0.00001 0.00001 0.00000 2.53210 R4 2.05923 -0.00002 -0.00005 -0.00002 -0.00007 2.05916 R5 2.78067 -0.00008 0.00005 -0.00016 -0.00012 2.78055 R6 2.05923 -0.00002 -0.00005 -0.00002 -0.00007 2.05916 R7 2.53210 -0.00002 -0.00001 0.00001 0.00000 2.53210 R8 2.05453 0.00002 -0.00001 0.00005 0.00004 2.05457 R9 2.05193 0.00000 -0.00005 0.00006 0.00001 2.05194 A1 2.03026 -0.00001 -0.00009 -0.00003 -0.00012 2.03014 A2 2.11459 0.00000 0.00021 -0.00013 0.00008 2.11467 A3 2.13834 0.00001 -0.00013 0.00016 0.00003 2.13837 A4 2.05702 0.00006 -0.00001 0.00025 0.00024 2.05726 A5 2.22175 -0.00010 -0.00026 -0.00018 -0.00044 2.22131 A6 2.00442 0.00004 0.00026 -0.00007 0.00020 2.00462 A7 2.00442 0.00004 0.00026 -0.00007 0.00020 2.00462 A8 2.22175 -0.00010 -0.00026 -0.00018 -0.00044 2.22131 A9 2.05702 0.00006 -0.00001 0.00025 0.00024 2.05726 A10 2.13834 0.00001 -0.00013 0.00016 0.00003 2.13837 A11 2.11459 0.00000 0.00021 -0.00013 0.00008 2.11467 A12 2.03026 -0.00001 -0.00009 -0.00003 -0.00012 2.03014 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001747 0.001800 YES RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-7.540875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0858 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3399 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4715 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3399 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3252 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1569 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.5179 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8584 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 127.2969 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 114.8447 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.8447 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2969 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 117.8584 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 122.5179 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1569 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3252 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547657 0.000000 -0.521521 2 1 0 2.627264 0.000000 -0.405382 3 1 0 1.172508 0.000000 -1.541959 4 6 0 0.735734 0.000000 0.544401 5 1 0 1.193582 0.000000 1.533248 6 6 0 -0.735734 0.000000 0.544401 7 1 0 -1.193582 0.000000 1.533248 8 6 0 -1.547657 0.000000 -0.521521 9 1 0 -1.172508 0.000000 -1.541959 10 1 0 -2.627264 0.000000 -0.405382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085836 0.000000 3 H 1.087213 1.846111 0.000000 4 C 1.339928 2.116595 2.131589 0.000000 5 H 2.085052 2.411168 3.075280 1.089699 0.000000 6 C 2.519933 3.494544 2.827416 1.471467 2.167966 7 H 3.425852 4.284524 3.880113 2.167966 2.387163 8 C 3.095313 4.176536 2.905269 2.519933 3.425852 9 H 2.905269 3.966116 2.345015 2.827416 3.880113 10 H 4.176536 5.254528 3.966116 3.494544 4.284524 6 7 8 9 10 6 C 0.000000 7 H 1.089699 0.000000 8 C 1.339928 2.085052 0.000000 9 H 2.131589 3.075280 1.087213 0.000000 10 H 2.116595 2.411168 1.085836 1.846111 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547657 -0.503067 2 1 0 0.000000 2.627264 -0.386928 3 1 0 0.000000 1.172508 -1.523505 4 6 0 0.000000 0.735734 0.562855 5 1 0 0.000000 1.193582 1.551702 6 6 0 0.000000 -0.735734 0.562855 7 1 0 0.000000 -1.193582 1.551702 8 6 0 0.000000 -1.547657 -0.503067 9 1 0 0.000000 -1.172508 -1.523505 10 1 0 0.000000 -2.627264 -0.386928 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5043409 5.6132780 4.4513438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19203 -10.19172 -10.18283 -10.18283 -0.79821 Alpha occ. eigenvalues -- -0.72476 -0.61822 -0.52662 -0.48753 -0.43654 Alpha occ. eigenvalues -- -0.41622 -0.35977 -0.34785 -0.31706 -0.22736 Alpha virt. eigenvalues -- -0.03015 0.09642 0.10078 0.11477 0.15312 Alpha virt. eigenvalues -- 0.19205 0.20156 0.21006 0.30623 0.34054 Alpha virt. eigenvalues -- 0.43240 0.46725 0.52745 0.53211 0.58677 Alpha virt. eigenvalues -- 0.59537 0.62698 0.64105 0.67721 0.68958 Alpha virt. eigenvalues -- 0.69328 0.83378 0.86038 0.88103 0.89352 Alpha virt. eigenvalues -- 0.93003 0.95607 0.98675 1.05491 1.07759 Alpha virt. eigenvalues -- 1.18334 1.23866 1.34032 1.45814 1.48271 Alpha virt. eigenvalues -- 1.52122 1.65583 1.75243 1.77700 1.87976 Alpha virt. eigenvalues -- 1.96076 2.00778 2.10512 2.16291 2.21991 Alpha virt. eigenvalues -- 2.25181 2.27866 2.54153 2.55011 2.55363 Alpha virt. eigenvalues -- 2.62099 2.86552 3.07924 4.06605 4.14858 Alpha virt. eigenvalues -- 4.20075 4.48279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057203 0.364742 0.364848 0.653683 -0.057746 -0.038776 2 H 0.364742 0.558522 -0.043074 -0.020400 -0.008391 0.004446 3 H 0.364848 -0.043074 0.566504 -0.030991 0.006021 -0.012428 4 C 0.653683 -0.020400 -0.030991 4.753026 0.364285 0.448125 5 H -0.057746 -0.008391 0.006021 0.364285 0.612936 -0.043419 6 C -0.038776 0.004446 -0.012428 0.448125 -0.043419 4.753026 7 H 0.006461 -0.000167 0.000017 -0.043419 -0.006893 0.364285 8 C -0.021229 0.000080 0.005182 -0.038776 0.006461 0.653683 9 H 0.005182 -0.000102 0.003266 -0.012428 0.000017 -0.030991 10 H 0.000080 0.000001 -0.000102 0.004446 -0.000167 -0.020400 7 8 9 10 1 C 0.006461 -0.021229 0.005182 0.000080 2 H -0.000167 0.000080 -0.000102 0.000001 3 H 0.000017 0.005182 0.003266 -0.000102 4 C -0.043419 -0.038776 -0.012428 0.004446 5 H -0.006893 0.006461 0.000017 -0.000167 6 C 0.364285 0.653683 -0.030991 -0.020400 7 H 0.612936 -0.057746 0.006021 -0.008391 8 C -0.057746 5.057203 0.364848 0.364742 9 H 0.006021 0.364848 0.566504 -0.043074 10 H -0.008391 0.364742 -0.043074 0.558522 Mulliken charges: 1 1 C -0.334448 2 H 0.144344 3 H 0.140756 4 C -0.077550 5 H 0.126896 6 C -0.077550 7 H 0.126896 8 C -0.334448 9 H 0.140756 10 H 0.144344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049347 4 C 0.049347 6 C 0.049347 8 C -0.049347 Electronic spatial extent (au): = 308.7421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9025 YY= -22.7327 ZZ= -22.4624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5366 YY= 1.6332 ZZ= 1.9034 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2899 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1161 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9122 YYYY= -264.3450 ZZZZ= -95.1991 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1562 XXZZ= -22.9959 YYZZ= -64.1398 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044397868473D+02 E-N=-5.693292045055D+02 KE= 1.543937753022D+02 Symmetry A1 KE= 7.614312070192D+01 Symmetry A2 KE= 2.260546440086D+00 Symmetry B1 KE= 1.970370777591D+00 Symmetry B2 KE= 7.401973738256D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C4H6|QL811|17-Mar- 2014|0||# opt b3lyp/6-31g(d) geom=connectivity||cisbutadieneOPT||0,1|C ,1.5476566928,0.,-0.5215205434|H,2.6272640436,0.,-0.405381904|H,1.1725 076108,0.,-1.5419591954|C,0.7357336512,0.,0.5444009485|H,1.1935815574, 0.,1.5332481544|C,-0.7357336512,0.,0.5444009485|H,-1.1935815574,0.,1.5 332481544|C,-1.5476566928,0.,-0.5215205434|H,-1.1725076108,0.,-1.54195 91954|H,-2.6272640436,0.,-0.405381904||Version=EM64W-G09RevD.01|State= 1-A1|HF=-155.9859496|RMSD=1.045e-009|RMSF=2.286e-005|Dipole=0.,0.,0.03 35012|Quadrupole=1.2142177,-2.629371,1.4151533,0.,0.,0.|PG=C02V [SGV(C 4H6)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 15:53:22 2014.