Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5672. 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 26-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutad iene_3-21G_OPT.chk Default route: MaxDisk=10GB -------------------------------------- # opt=tight hf/3-21g geom=connectivity -------------------------------------- 1/7=10,18=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; 1/7=10,18=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; 1/7=10,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.91725 4.63421 0.97293 H -0.25023 5.19279 1.59581 H -1.97049 4.81753 1.01737 C -0.42807 3.69457 0.12775 H -0.68878 3.94931 -0.87825 C 1.10492 3.63263 0.26077 H 1.5543 3.85869 -0.68361 C 1.5151 4.53594 1.184 H 2.04432 4.20862 2.05446 H 1.30975 5.57647 1.04248 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) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 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) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -120.0 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) 120.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 120.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -60.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -120.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917246 4.634213 0.972932 2 1 0 -0.250232 5.192792 1.595815 3 1 0 -1.970488 4.817534 1.017369 4 6 0 -0.428072 3.694568 0.127745 5 1 0 -0.688781 3.949314 -0.878254 6 6 0 1.104922 3.632630 0.260770 7 1 0 1.554300 3.858686 -0.683612 8 6 0 1.515103 4.535938 1.183999 9 1 0 2.044316 4.208617 2.054456 10 1 0 1.309751 5.576468 1.042479 --------------------------------------------------------------------- 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 1.987002 2.803494 2.447441 1.070000 0.000000 6 C 2.366327 2.460262 3.381506 1.540000 2.148263 7 H 3.074755 3.198743 4.029498 2.148263 2.253333 8 C 2.443467 1.928071 3.500915 2.366327 3.074755 9 H 3.181457 2.538483 4.191059 3.176344 4.017193 10 H 2.419131 1.699098 3.366984 2.719984 3.214183 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 1.987002 0.000000 9 H 2.105120 2.803494 1.070000 0.000000 10 H 2.105120 2.447441 1.070000 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 -1.207137 -0.596038 -0.011724 2 1 0 -0.493727 -1.385561 0.100525 3 1 0 -2.254178 -0.816460 -0.007350 4 6 0 -0.784579 0.683100 -0.159432 5 1 0 -1.171261 1.280947 0.639290 6 6 0 0.754670 0.721772 -0.130870 7 1 0 1.080974 1.337531 0.681082 8 6 0 1.235139 -0.534679 0.033594 9 1 0 1.875159 -0.964132 -0.708595 10 1 0 0.974473 -1.097259 0.905636 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6236594 7.7647158 5.6019315 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 108.7095438331 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= 7.28D-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=1534815. 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -153.767291973 A.U. after 23 cycles NFock= 23 Conv=0.69D-08 -V/T= 1.9990 ********************************************************************** 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 -- -11.31618 -11.18197 -11.14284 -11.09284 -1.13031 Alpha occ. eigenvalues -- -0.99716 -0.85850 -0.73866 -0.70509 -0.63122 Alpha occ. eigenvalues -- -0.58679 -0.52026 -0.48439 -0.36244 -0.23057 Alpha virt. eigenvalues -- 0.00918 0.15515 0.25662 0.30070 0.31055 Alpha virt. eigenvalues -- 0.35755 0.39329 0.41429 0.48629 0.51990 Alpha virt. eigenvalues -- 0.59572 0.86884 0.94989 0.98094 1.00179 Alpha virt. eigenvalues -- 1.03919 1.07313 1.08660 1.09883 1.13518 Alpha virt. eigenvalues -- 1.15153 1.23219 1.23779 1.29869 1.35314 Alpha virt. eigenvalues -- 1.36696 1.40273 1.45242 1.51339 1.71865 Alpha virt. eigenvalues -- 1.93436 2.04973 2.53051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.526697 0.397403 0.393108 0.435188 -0.073722 -0.159764 2 H 0.397403 0.609796 -0.026759 -0.081570 0.006124 -0.027341 3 H 0.393108 -0.026759 0.469332 -0.046527 -0.003449 0.006293 4 C 0.435188 -0.081570 -0.046527 5.260327 0.379202 0.392051 5 H -0.073722 0.006124 -0.003449 0.379202 0.482120 -0.049384 6 C -0.159764 -0.027341 0.006293 0.392051 -0.049384 5.855597 7 H 0.006289 0.001367 -0.000165 -0.032938 -0.002308 0.386698 8 C -0.040428 -0.013999 0.000325 -0.099325 0.007322 0.299219 9 H 0.002717 -0.004400 0.000049 0.002731 -0.000098 -0.055900 10 H 0.000234 0.002520 -0.000359 0.003139 -0.000311 -0.113577 7 8 9 10 1 C 0.006289 -0.040428 0.002717 0.000234 2 H 0.001367 -0.013999 -0.004400 0.002520 3 H -0.000165 0.000325 0.000049 -0.000359 4 C -0.032938 -0.099325 0.002731 0.003139 5 H -0.002308 0.007322 -0.000098 -0.000311 6 C 0.386698 0.299219 -0.055900 -0.113577 7 H 0.494335 -0.076467 0.002035 0.000282 8 C -0.076467 5.396759 0.339378 0.294223 9 H 0.002035 0.339378 0.486796 -0.053853 10 H 0.000282 0.294223 -0.053853 0.627737 Mulliken charges: 1 1 C -0.487721 2 H 0.136860 3 H 0.208152 4 C -0.212277 5 H 0.254504 6 C -0.533893 7 H 0.220872 8 C -0.107006 9 H 0.280544 10 H 0.239965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.142709 4 C 0.042227 6 C -0.313021 8 C 0.413503 Electronic spatial extent (au): = 264.4681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8885 Y= -2.7589 Z= 2.2759 Tot= 4.0445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5741 YY= -26.7140 ZZ= -28.1501 XY= -4.5103 XZ= 0.9324 YZ= 3.0453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5719 YY= -0.5679 ZZ= -2.0040 XY= -4.5103 XZ= 0.9324 YZ= 3.0453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4575 YYY= -4.4792 ZZZ= 3.8335 XYY= 0.0060 XXY= -5.8324 XXZ= 2.9150 XZZ= 2.2180 YZZ= -1.6242 YYZ= 4.6187 XYZ= 2.1569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.5213 YYYY= -119.5698 ZZZZ= -40.9342 XXXY= -8.5214 XXXZ= 0.0517 YYYX= -6.5689 YYYZ= 6.6817 ZZZX= 0.2583 ZZZY= 4.3294 XXYY= -56.2348 XXZZ= -43.4568 YYZZ= -26.3906 XXYZ= 5.9103 YYXZ= 0.5338 ZZXY= -4.6358 N-N= 1.087095438331D+02 E-N=-5.749097185746D+02 KE= 1.539144823193D+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 -0.046793202 -0.022480155 0.006941626 2 1 -0.021610419 -0.008002180 0.027458222 3 1 0.000021992 0.015024727 -0.000536345 4 6 0.086960253 0.097232028 0.000473690 5 1 -0.025539165 -0.049227501 -0.016117660 6 6 -0.050322604 -0.062966322 -0.035029781 7 1 0.013185296 -0.006053771 -0.015740314 8 6 0.029749454 0.002477008 0.011626525 9 1 0.008023984 0.012132543 0.012450032 10 1 0.006324411 0.021863622 0.008474004 ------------------------------------------------------------------- Cartesian Forces: Max 0.097232028 RMS 0.034044651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145197251 RMS 0.036339153 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 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.04448 0.04448 0.12077 0.12077 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23488 0.23488 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.39995670D-01 EMin= 2.36824116D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.22528392 RMS(Int)= 0.01740157 Iteration 2 RMS(Cart)= 0.04754756 RMS(Int)= 0.00541271 Iteration 3 RMS(Cart)= 0.00118113 RMS(Int)= 0.00537887 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00537887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00166 0.00000 -0.00195 -0.00195 2.02006 R2 2.02201 0.00253 0.00000 0.00296 0.00296 2.02497 R3 2.56096 0.03508 0.00000 0.03098 0.03098 2.59194 R4 2.02201 0.00966 0.00000 0.01131 0.01131 2.03331 R5 2.91018 0.00666 0.00000 0.00940 0.00940 2.91958 R6 2.02201 0.01815 0.00000 0.02125 0.02125 2.04326 R7 2.56096 0.05983 0.00000 0.05284 0.05284 2.61379 R8 2.02201 0.01039 0.00000 0.01216 0.01216 2.03417 R9 2.02201 0.01893 0.00000 0.02216 0.02216 2.04417 A1 2.09440 -0.02258 0.00000 -0.04516 -0.04552 2.04887 A2 2.09440 0.02460 0.00000 0.04919 0.04882 2.14322 A3 2.09440 -0.00201 0.00000 -0.00403 -0.00439 2.09000 A4 1.91063 0.00267 0.00000 0.06478 0.05094 1.96157 A5 1.91063 0.14520 0.00000 0.24911 0.23592 2.14655 A6 1.91063 -0.03105 0.00000 -0.02097 -0.04103 1.86960 A7 1.91063 -0.00855 0.00000 -0.00459 -0.00482 1.90581 A8 1.91063 0.05923 0.00000 0.09704 0.09666 2.00729 A9 1.91063 -0.01881 0.00000 -0.02696 -0.02786 1.88277 A10 2.09440 0.01153 0.00000 0.02305 0.02300 2.11740 A11 2.09440 0.00918 0.00000 0.01835 0.01830 2.11270 A12 2.09440 -0.02070 0.00000 -0.04140 -0.04144 2.05295 D1 -2.09440 -0.05004 0.00000 -0.16878 -0.17552 -2.26992 D2 0.00000 0.00248 0.00000 -0.00225 0.00451 0.00451 D3 1.04720 -0.03569 0.00000 -0.11720 -0.12395 0.92324 D4 -3.14159 0.01682 0.00000 0.04934 0.05608 -3.08552 D5 -2.09440 -0.05000 0.00000 -0.16102 -0.16071 -2.25510 D6 0.00000 -0.04201 0.00000 -0.13743 -0.13623 -0.13623 D7 0.00000 0.02316 0.00000 0.05803 0.05683 0.05683 D8 2.09440 0.03116 0.00000 0.08162 0.08130 2.17570 D9 2.09440 -0.00525 0.00000 -0.01186 -0.01169 2.08270 D10 -1.04720 -0.01033 0.00000 -0.03011 -0.02994 -1.07714 D11 -2.09440 0.00903 0.00000 0.02543 0.02526 -2.06913 D12 1.04720 0.00395 0.00000 0.00719 0.00702 1.05421 Item Value Threshold Converged? Maximum Force 0.145197 0.000015 NO RMS Force 0.036339 0.000010 NO Maximum Displacement 0.825664 0.000060 NO RMS Displacement 0.265124 0.000040 NO Predicted change in Energy=-7.214427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140789 4.657818 0.988768 2 1 0 -0.687155 5.250691 1.753889 3 1 0 -2.207923 4.699203 0.900617 4 6 0 -0.422548 3.820383 0.173842 5 1 0 -0.649825 3.967548 -0.867516 6 6 0 1.108694 3.647607 0.285162 7 1 0 1.552913 3.775923 -0.692232 8 6 0 1.734317 4.523194 1.154112 9 1 0 2.282483 4.166773 2.009208 10 1 0 1.703406 5.591621 0.987848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068969 0.000000 3 H 1.071568 1.828920 0.000000 4 C 1.371595 2.147638 2.118511 0.000000 5 H 2.040419 2.918838 2.467647 1.075983 0.000000 6 C 2.564325 2.819949 3.533354 1.544975 2.126834 7 H 3.295380 3.629925 4.187302 2.157431 2.217995 8 C 2.883002 2.598559 3.954301 2.471223 3.174879 9 H 3.605720 3.171564 4.655771 3.287210 4.112623 10 H 2.993566 2.533344 4.012794 2.884367 3.408473 6 7 8 9 10 6 C 0.000000 7 H 1.081247 0.000000 8 C 1.383160 2.000077 0.000000 9 H 2.149337 2.825387 1.076435 0.000000 10 H 2.150962 2.478321 1.081727 1.846266 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 -1.459867 -0.538861 -0.009521 2 1 0 -0.992661 -1.499349 0.033770 3 1 0 -2.531036 -0.511716 -0.020379 4 6 0 -0.748426 0.629595 -0.108693 5 1 0 -1.055127 1.359301 0.620143 6 6 0 0.794614 0.672029 -0.173289 7 1 0 1.162083 1.373536 0.562883 8 6 0 1.422611 -0.540789 0.045398 9 1 0 2.049085 -0.989975 -0.705917 10 1 0 1.314069 -1.063642 0.986130 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9000879 6.1120616 4.7820265 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 104.2916558484 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 9.97D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.009705 -0.006436 0.020098 Ang= 2.66 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=1534575. 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) = -153.812303622 A.U. after 18 cycles NFock= 18 Conv=0.84D-08 -V/T= 2.0017 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 0.003668807 -0.030853813 -0.010405767 2 1 -0.003318238 -0.011284015 0.016935036 3 1 -0.000143652 0.010541032 -0.006103499 4 6 0.054330523 0.089678899 0.003257403 5 1 -0.021376517 -0.043691358 -0.004713256 6 6 -0.045137282 -0.026314656 -0.003619506 7 1 0.004269217 -0.003346637 -0.009793912 8 6 0.000832639 -0.003212425 -0.002317516 9 1 0.006559585 0.007531933 0.006194261 10 1 0.000314917 0.010951040 0.010566756 ------------------------------------------------------------------- Cartesian Forces: Max 0.089678899 RMS 0.024694480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032660411 RMS 0.013443088 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.50D-02 DEPred=-7.21D-02 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 5.0454D-01 1.2990D+00 Trust test= 6.24D-01 RLast= 4.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.570 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.97566. Iteration 1 RMS(Cart)= 0.28876613 RMS(Int)= 0.06693106 Iteration 2 RMS(Cart)= 0.13748775 RMS(Int)= 0.02957351 Iteration 3 RMS(Cart)= 0.03981975 RMS(Int)= 0.02559193 Iteration 4 RMS(Cart)= 0.00092106 RMS(Int)= 0.02558374 Iteration 5 RMS(Cart)= 0.00000701 RMS(Int)= 0.02558374 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.02558374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02006 0.00445 -0.00385 0.00000 -0.00385 2.01621 R2 2.02497 0.00105 0.00585 0.00000 0.00585 2.03082 R3 2.59194 -0.01915 0.06121 0.00000 0.06121 2.65315 R4 2.03331 0.00310 0.02234 0.00000 0.02234 2.05565 R5 2.91958 -0.03118 0.01857 0.00000 0.01857 2.93815 R6 2.04326 0.01021 0.04199 0.00000 0.04199 2.08525 R7 2.61379 0.02223 0.10439 0.00000 0.10439 2.71818 R8 2.03417 0.00577 0.02402 0.00000 0.02402 2.05819 R9 2.04417 0.00918 0.04378 0.00000 0.04378 2.08795 A1 2.04887 -0.00393 -0.08994 0.00000 -0.09176 1.95711 A2 2.14322 0.00208 0.09646 0.00000 0.09465 2.23787 A3 2.09000 0.00159 -0.00868 0.00000 -0.01049 2.07951 A4 1.96157 0.01390 0.10064 0.00000 0.02550 1.98708 A5 2.14655 0.01210 0.46609 0.00000 0.39002 2.53657 A6 1.86960 0.00110 -0.08106 0.00000 -0.16637 1.70323 A7 1.90581 0.00018 -0.00953 0.00000 -0.01161 1.89420 A8 2.00729 -0.00937 0.19097 0.00000 0.18842 2.19571 A9 1.88277 0.00578 -0.05504 0.00000 -0.06016 1.82261 A10 2.11740 0.00658 0.04545 0.00000 0.04521 2.16261 A11 2.11270 0.00745 0.03616 0.00000 0.03592 2.14862 A12 2.05295 -0.01397 -0.08188 0.00000 -0.08211 1.97084 D1 -2.26992 -0.03266 -0.34677 0.00000 -0.36920 -2.63912 D2 0.00451 -0.00098 0.00891 0.00000 0.03154 0.03605 D3 0.92324 -0.02632 -0.24489 0.00000 -0.26753 0.65572 D4 -3.08552 0.00536 0.11079 0.00000 0.13322 -2.95230 D5 -2.25510 -0.01833 -0.31750 0.00000 -0.30600 -2.56110 D6 -0.13623 -0.01716 -0.26915 0.00000 -0.25268 -0.38892 D7 0.05683 0.01692 0.11227 0.00000 0.09581 0.15263 D8 2.17570 0.01810 0.16063 0.00000 0.14912 2.32482 D9 2.08270 0.00222 -0.02310 0.00000 -0.02197 2.06073 D10 -1.07714 0.00633 -0.05915 0.00000 -0.05801 -1.13514 D11 -2.06913 0.00050 0.04991 0.00000 0.04877 -2.02036 D12 1.05421 0.00461 0.01386 0.00000 0.01273 1.06695 Item Value Threshold Converged? Maximum Force 0.032660 0.000015 NO RMS Force 0.013443 0.000010 NO Maximum Displacement 1.468725 0.000060 NO RMS Displacement 0.443856 0.000040 NO Predicted change in Energy=-6.917001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491230 4.697517 0.990242 2 1 0 -1.464370 5.268157 1.891347 3 1 0 -2.496356 4.512003 0.658263 4 6 0 -0.425475 4.064851 0.330641 5 1 0 -0.561875 3.980678 -0.745289 6 6 0 1.096638 3.750126 0.369876 7 1 0 1.476432 3.725414 -0.665876 8 6 0 2.090746 4.491612 1.098530 9 1 0 2.698427 4.069938 1.898004 10 1 0 2.350638 5.540464 0.867960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066931 0.000000 3 H 1.074665 1.776868 0.000000 4 C 1.403985 2.227791 2.143790 0.000000 5 H 2.095144 3.069846 2.448364 1.087804 0.000000 6 C 2.824794 3.343360 3.684187 1.554804 2.011818 7 H 3.534788 4.191392 4.260882 2.173825 2.055763 8 C 3.589522 3.724303 4.608227 2.665172 3.270645 9 H 4.332564 4.331819 5.358932 3.495055 4.198159 10 H 3.935157 3.959263 4.959341 3.189506 3.676716 6 7 8 9 10 6 C 0.000000 7 H 1.103466 0.000000 8 C 1.438398 2.019299 0.000000 9 H 2.236780 2.861023 1.089148 0.000000 10 H 2.241855 2.532053 1.104897 1.828768 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 -1.825692 -0.443475 0.012538 2 1 0 -1.812719 -1.509037 -0.039909 3 1 0 -2.824579 -0.048537 -0.021460 4 6 0 -0.737857 0.442298 -0.043983 5 1 0 -0.899124 1.372090 0.497123 6 6 0 0.803029 0.566251 -0.210486 7 1 0 1.153483 1.420323 0.393981 8 6 0 1.763544 -0.473061 0.046862 9 1 0 2.422100 -0.893272 -0.712064 10 1 0 1.942698 -0.893647 1.052749 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3325497 4.3064296 3.7730067 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 98.9228939949 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= 1.01D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.020407 -0.009168 0.009134 Ang= 2.77 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=1534022. 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) = -153.813072809 A.U. after 24 cycles NFock= 24 Conv=0.30D-08 -V/T= 2.0045 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 0.051140304 -0.034890037 -0.014406785 2 1 0.010396043 -0.007258208 0.010980998 3 1 0.003810376 0.004335279 -0.012309383 4 6 0.011266096 0.065414800 -0.024242645 5 1 -0.026459233 -0.026680305 0.011337350 6 6 -0.028208762 0.014947876 0.022963896 7 1 0.001480227 -0.016851893 0.007059659 8 6 -0.018820302 0.007019303 -0.005167648 9 1 0.008657999 -0.003963471 -0.013486773 10 1 -0.013262746 -0.002073343 0.017271331 ------------------------------------------------------------------- Cartesian Forces: Max 0.065414800 RMS 0.021682819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074036069 RMS 0.023083169 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.01919 0.02531 0.02690 0.02729 Eigenvalues --- 0.03042 0.03228 0.13817 0.14931 0.15926 Eigenvalues --- 0.16000 0.16003 0.16802 0.18430 0.23156 Eigenvalues --- 0.29017 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37485 0.52391 0.57152 RFO step: Lambda=-4.51585993D-02 EMin= 2.52914106D-03 Quartic linear search produced a step of -0.52065. Iteration 1 RMS(Cart)= 0.31351705 RMS(Int)= 0.02902211 Iteration 2 RMS(Cart)= 0.07710073 RMS(Int)= 0.00728492 Iteration 3 RMS(Cart)= 0.00189901 RMS(Int)= 0.00715758 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715758 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00715758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01621 0.00565 0.00200 0.01241 0.01442 2.03063 R2 2.03082 -0.00051 -0.00305 0.00025 -0.00280 2.02802 R3 2.65315 -0.07404 -0.03187 -0.07383 -0.10570 2.54745 R4 2.05565 -0.00583 -0.01163 -0.00345 -0.01508 2.04057 R5 2.93815 -0.04819 -0.00967 -0.11479 -0.12446 2.81369 R6 2.08525 -0.00574 -0.02186 0.00472 -0.01714 2.06811 R7 2.71818 -0.01638 -0.05435 -0.00222 -0.05657 2.66161 R8 2.05819 -0.00353 -0.01251 0.00239 -0.01012 2.04808 R9 2.08795 -0.00869 -0.02280 0.00047 -0.02232 2.06563 A1 1.95711 0.01320 0.04778 0.02315 0.07147 2.02857 A2 2.23787 -0.01132 -0.04928 -0.03055 -0.07930 2.15857 A3 2.07951 -0.00196 0.00546 0.00298 0.00897 2.08849 A4 1.98708 0.01059 -0.01328 0.07629 0.08567 2.07275 A5 2.53657 -0.05401 -0.20306 -0.09986 -0.28007 2.25651 A6 1.70323 0.04334 0.08662 0.10954 0.22015 1.92338 A7 1.89420 0.00767 0.00605 0.00784 0.01611 1.91031 A8 2.19571 -0.03946 -0.09810 -0.10246 -0.19989 1.99582 A9 1.82261 0.02049 0.03132 0.06132 0.09233 1.91494 A10 2.16261 -0.00418 -0.02354 0.00783 -0.01648 2.14613 A11 2.14862 0.00623 -0.01870 0.02827 0.00879 2.15741 A12 1.97084 -0.00190 0.04275 -0.03347 0.00851 1.97935 D1 -2.63912 -0.01818 0.19222 -0.35987 -0.16403 -2.80315 D2 0.03605 0.00060 -0.01642 0.03160 0.01151 0.04756 D3 0.65572 -0.01874 0.13929 -0.32334 -0.18038 0.47533 D4 -2.95230 0.00004 -0.06936 0.06813 -0.00484 -2.95714 D5 -2.56110 -0.00615 0.15932 -0.14261 0.01448 -2.54662 D6 -0.38892 -0.00195 0.13156 -0.13265 -0.00141 -0.39032 D7 0.15263 0.01036 -0.04988 0.22069 0.17113 0.32376 D8 2.32482 0.01456 -0.07764 0.23066 0.15524 2.48006 D9 2.06073 0.01358 0.01144 0.07311 0.08596 2.14670 D10 -1.13514 0.01714 0.03020 0.13632 0.16792 -0.96722 D11 -2.02036 0.01382 -0.02539 0.06448 0.03768 -1.98268 D12 1.06695 0.01738 -0.00663 0.12769 0.11964 1.18659 Item Value Threshold Converged? Maximum Force 0.074036 0.000015 NO RMS Force 0.023083 0.000010 NO Maximum Displacement 1.209370 0.000060 NO RMS Displacement 0.379017 0.000040 NO Predicted change in Energy=-4.207661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169590 4.700013 0.981793 2 1 0 -0.824400 5.165119 1.886890 3 1 0 -2.230663 4.704451 0.821086 4 6 0 -0.371384 4.004487 0.147317 5 1 0 -0.697802 3.842446 -0.869153 6 6 0 1.074426 3.675075 0.281752 7 1 0 1.540359 3.668566 -0.708486 8 6 0 1.789045 4.535736 1.137530 9 1 0 2.343631 4.183315 1.999415 10 1 0 1.819949 5.621553 1.015554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074561 0.000000 3 H 1.073183 1.823659 0.000000 4 C 1.348051 2.139721 2.097817 0.000000 5 H 2.093802 3.059618 2.439185 1.079822 0.000000 6 C 2.564403 2.898661 3.503443 1.488943 2.119761 7 H 3.356300 3.816770 4.199197 2.121320 2.250647 8 C 2.967282 2.790656 4.035673 2.435200 3.269837 9 H 3.693948 3.318587 4.752285 3.291437 4.194662 10 H 3.128533 2.821372 4.157686 2.858440 3.613366 6 7 8 9 10 6 C 0.000000 7 H 1.094398 0.000000 8 C 1.408464 2.054653 0.000000 9 H 2.195348 2.871052 1.083796 0.000000 10 H 2.209761 2.620046 1.093084 1.819548 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 -1.499990 -0.526768 -0.012979 2 1 0 -1.130773 -1.529391 -0.127465 3 1 0 -2.566766 -0.410118 -0.023147 4 6 0 -0.709492 0.565178 -0.010380 5 1 0 -1.090494 1.481386 0.415552 6 6 0 0.762877 0.663714 -0.208801 7 1 0 1.160132 1.476151 0.407512 8 6 0 1.466338 -0.526008 0.062261 9 1 0 2.102869 -1.013865 -0.666736 10 1 0 1.406630 -1.060864 1.013679 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5530900 5.9371611 4.6943022 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 104.1579265532 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= 1.07D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.009763 0.008819 -0.008889 Ang= -1.82 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=1534462. 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) = -153.880134422 A.U. after 17 cycles NFock= 17 Conv=0.35D-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 0.009879000 -0.022781632 -0.002994425 2 1 0.000417617 -0.010163514 0.003851785 3 1 0.000799110 0.011602052 -0.005780240 4 6 0.021299428 0.047216400 -0.027741822 5 1 -0.015989791 -0.018025729 0.009099296 6 6 -0.025780149 0.056511402 -0.001128570 7 1 0.010132145 -0.056513811 0.010722507 8 6 0.006542493 -0.002435473 0.014700815 9 1 0.031180703 -0.002346915 -0.024839689 10 1 -0.038480556 -0.003062782 0.024110345 ------------------------------------------------------------------- Cartesian Forces: Max 0.056513811 RMS 0.023259770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044050529 RMS 0.016880471 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.71D-02 DEPred=-4.21D-02 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 8.4853D-01 1.8749D+00 Trust test= 1.59D+00 RLast= 6.25D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00718 0.02247 0.02675 0.02741 Eigenvalues --- 0.03419 0.04073 0.11424 0.14733 0.15811 Eigenvalues --- 0.15999 0.16110 0.16830 0.21236 0.22974 Eigenvalues --- 0.32913 0.37218 0.37226 0.37230 0.37230 Eigenvalues --- 0.37281 0.37659 0.52409 0.61868 RFO step: Lambda=-5.82001536D-02 EMin= 2.72767719D-03 Quartic linear search produced a step of 0.33118. Iteration 1 RMS(Cart)= 0.32316996 RMS(Int)= 0.05985618 Iteration 2 RMS(Cart)= 0.05628186 RMS(Int)= 0.00257954 Iteration 3 RMS(Cart)= 0.00232268 RMS(Int)= 0.00121979 Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00121978 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 -0.00102 0.00478 0.00785 0.01263 2.04325 R2 2.02802 0.00012 -0.00093 -0.00050 -0.00143 2.02659 R3 2.54745 -0.02063 -0.03501 -0.10719 -0.14220 2.40525 R4 2.04057 -0.00103 -0.00500 -0.00884 -0.01384 2.02673 R5 2.81369 -0.01207 -0.04122 -0.11092 -0.15214 2.66155 R6 2.06811 -0.00505 -0.00568 -0.01401 -0.01969 2.04842 R7 2.66161 0.00331 -0.01873 -0.01751 -0.03625 2.62536 R8 2.04808 -0.00304 -0.00335 -0.00857 -0.01192 2.03616 R9 2.06563 -0.00682 -0.00739 -0.02117 -0.02856 2.03706 A1 2.02857 0.00070 0.02367 0.01869 0.04236 2.07094 A2 2.15857 -0.00551 -0.02626 -0.03633 -0.06259 2.09598 A3 2.08849 0.00507 0.00297 0.01815 0.02113 2.10961 A4 2.07275 0.00264 0.02837 0.03076 0.05935 2.13211 A5 2.25651 -0.01799 -0.09275 -0.14549 -0.23802 2.01849 A6 1.92338 0.01758 0.07291 0.12265 0.19579 2.11917 A7 1.91031 0.00035 0.00534 0.04515 0.05506 1.96537 A8 1.99582 -0.01684 -0.06620 -0.10074 -0.16406 1.83177 A9 1.91494 0.02915 0.03058 0.19994 0.23202 2.14696 A10 2.14613 0.00396 -0.00546 0.01391 0.00812 2.15425 A11 2.15741 -0.00571 0.00291 -0.00810 -0.00552 2.15189 A12 1.97935 0.00166 0.00282 -0.00564 -0.00315 1.97620 D1 -2.80315 -0.01558 -0.05432 -0.09380 -0.14810 -2.95125 D2 0.04756 -0.00205 0.00381 -0.03412 -0.03034 0.01722 D3 0.47533 -0.01801 -0.05974 -0.09991 -0.15962 0.31571 D4 -2.95714 -0.00448 -0.00160 -0.04023 -0.04186 -2.99900 D5 -2.54662 -0.02023 0.00480 -0.25357 -0.24952 -2.79615 D6 -0.39032 0.00617 -0.00047 -0.02852 -0.02827 -0.41859 D7 0.32376 -0.00907 0.05667 -0.20600 -0.15004 0.17372 D8 2.48006 0.01734 0.05141 0.01906 0.07121 2.55127 D9 2.14670 0.02873 0.02847 0.24380 0.27421 2.42091 D10 -0.96722 0.03315 0.05561 0.23625 0.29379 -0.67343 D11 -1.98268 0.03963 0.01248 0.38560 0.39615 -1.58653 D12 1.18659 0.04405 0.03962 0.37805 0.41573 1.60232 Item Value Threshold Converged? Maximum Force 0.044051 0.000015 NO RMS Force 0.016880 0.000010 NO Maximum Displacement 1.117602 0.000060 NO RMS Displacement 0.354378 0.000040 NO Predicted change in Energy=-8.068938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870714 4.682620 0.954012 2 1 0 -0.312849 4.945228 1.842217 3 1 0 -1.923446 4.885681 0.929126 4 6 0 -0.310199 4.024780 0.019615 5 1 0 -0.769044 3.893493 -0.940844 6 6 0 1.033003 3.667104 0.246678 7 1 0 1.560573 3.426121 -0.669077 8 6 0 1.500658 4.596350 1.167496 9 1 0 2.137053 4.340195 1.998379 10 1 0 1.228540 5.639187 1.146097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081243 0.000000 3 H 1.072426 1.852379 0.000000 4 C 1.272803 2.041840 2.042284 0.000000 5 H 2.055124 3.009932 2.411196 1.072500 0.000000 6 C 2.270624 2.447583 3.269749 1.408433 2.169985 7 H 3.181881 3.481953 4.101580 2.081461 2.391530 8 C 2.382525 1.966156 3.444564 2.218902 3.176579 9 H 3.202283 2.528333 4.234207 3.162916 4.157400 10 H 2.314905 1.828125 3.248056 2.498598 3.375369 6 7 8 9 10 6 C 0.000000 7 H 1.083979 0.000000 8 C 1.389282 2.178538 0.000000 9 H 2.177254 2.878052 1.077488 0.000000 10 H 2.176304 2.881452 1.077968 1.799767 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 -1.173649 -0.574363 -0.061373 2 1 0 -0.519535 -1.407622 -0.277939 3 1 0 -2.232405 -0.743707 -0.040031 4 6 0 -0.698582 0.602929 0.029852 5 1 0 -1.275870 1.423754 0.408325 6 6 0 0.687845 0.719580 -0.188999 7 1 0 1.099063 1.634448 0.222006 8 6 0 1.203219 -0.538099 0.098645 9 1 0 1.969016 -1.014786 -0.490682 10 1 0 0.846736 -1.152368 0.909575 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0743507 8.3991201 5.8840314 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 111.2289214565 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= 6.44D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.006995 0.018411 -0.020425 Ang= -3.25 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=1534833. 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) = -153.912201705 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.9984 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 -0.083055418 0.028272066 0.062280850 2 1 -0.029005704 -0.016343655 0.003994778 3 1 0.001185664 0.018399422 -0.002134305 4 6 0.002324875 -0.013310830 -0.076860931 5 1 -0.006906540 -0.013231992 0.003407808 6 6 0.023993830 0.067947315 -0.014443116 7 1 0.016241521 -0.043705617 0.026903078 8 6 0.063254396 -0.021515445 0.004709310 9 1 0.025656065 0.003661148 -0.016365958 10 1 -0.013688689 -0.010172412 0.008508486 ------------------------------------------------------------------- Cartesian Forces: Max 0.083055418 RMS 0.033395479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140365635 RMS 0.048301611 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.21D-02 DEPred=-8.07D-02 R= 3.97D-01 Trust test= 3.97D-01 RLast= 9.31D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.01769 0.02419 0.02544 0.02756 Eigenvalues --- 0.03141 0.05583 0.12652 0.15710 0.15938 Eigenvalues --- 0.16020 0.16079 0.17121 0.20048 0.26645 Eigenvalues --- 0.36983 0.37194 0.37225 0.37230 0.37233 Eigenvalues --- 0.37320 0.43676 0.53440 0.99027 RFO step: Lambda=-8.81977040D-02 EMin= 2.78240302D-03 Quartic linear search produced a step of -0.25480. Iteration 1 RMS(Cart)= 0.27282294 RMS(Int)= 0.01749796 Iteration 2 RMS(Cart)= 0.02014956 RMS(Int)= 0.00241438 Iteration 3 RMS(Cart)= 0.00020460 RMS(Int)= 0.00241073 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00241073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04325 -0.01565 -0.00322 -0.00738 -0.01060 2.03265 R2 2.02659 0.00237 0.00036 0.00279 0.00315 2.02974 R3 2.40525 0.11159 0.03623 -0.03593 0.00030 2.40555 R4 2.02673 0.00152 0.00353 -0.00709 -0.00357 2.02317 R5 2.66155 0.11257 0.03877 0.02142 0.06019 2.72174 R6 2.04842 -0.00511 0.00502 -0.01454 -0.00952 2.03890 R7 2.62536 0.00449 0.00924 0.00356 0.01280 2.63816 R8 2.03616 0.00166 0.00304 -0.00433 -0.00130 2.03486 R9 2.03706 -0.00655 0.00728 -0.02346 -0.01619 2.02088 A1 2.07094 -0.01698 -0.01079 -0.00712 -0.01796 2.05298 A2 2.09598 0.01882 0.01595 0.01603 0.03193 2.12792 A3 2.10961 -0.00220 -0.00538 -0.01064 -0.01607 2.09355 A4 2.13211 -0.05115 -0.01512 -0.07433 -0.09406 2.03804 A5 2.01849 0.11298 0.06065 0.09144 0.14748 2.16597 A6 2.11917 -0.05790 -0.04989 0.01449 -0.04000 2.07918 A7 1.96537 -0.03979 -0.01403 -0.00700 -0.02611 1.93926 A8 1.83177 0.14037 0.04180 0.15203 0.18882 2.02059 A9 2.14696 -0.05420 -0.05912 0.02499 -0.04089 2.10607 A10 2.15425 0.00079 -0.00207 -0.00150 -0.00389 2.15036 A11 2.15189 -0.00285 0.00141 0.01440 0.01548 2.16737 A12 1.97620 0.00245 0.00080 -0.01123 -0.01075 1.96545 D1 -2.95125 -0.03041 0.03773 -0.23921 -0.20015 3.13178 D2 0.01722 -0.01016 0.00773 -0.03475 -0.02834 -0.01112 D3 0.31571 -0.02575 0.04067 -0.22243 -0.18044 0.13527 D4 -2.99900 -0.00550 0.01067 -0.01797 -0.00863 -3.00764 D5 -2.79615 -0.04012 0.06358 -0.26524 -0.20505 -3.00119 D6 -0.41859 -0.02282 0.00720 -0.10315 -0.09516 -0.51375 D7 0.17372 -0.01948 0.03823 -0.07211 -0.03466 0.13906 D8 2.55127 -0.00218 -0.01814 0.08999 0.07523 2.62650 D9 2.42091 0.00438 -0.06987 0.16526 0.09548 2.51638 D10 -0.67343 -0.00645 -0.07486 0.11932 0.04455 -0.62888 D11 -1.58653 0.04752 -0.10094 0.34159 0.24056 -1.34596 D12 1.60232 0.03669 -0.10593 0.29565 0.18964 1.79196 Item Value Threshold Converged? Maximum Force 0.140366 0.000015 NO RMS Force 0.048302 0.000010 NO Maximum Displacement 0.775142 0.000060 NO RMS Displacement 0.271828 0.000040 NO Predicted change in Energy=-6.468929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084916 4.683823 0.921859 2 1 0 -0.723036 4.961741 1.895919 3 1 0 -2.136592 4.791363 0.731879 4 6 0 -0.341159 4.101783 0.068346 5 1 0 -0.788808 3.854242 -0.872158 6 6 0 1.041158 3.767711 0.296398 7 1 0 1.508494 3.408973 -0.607492 8 6 0 1.732688 4.608736 1.170145 9 1 0 2.487812 4.257561 1.852763 10 1 0 1.577932 5.664828 1.236040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075634 0.000000 3 H 1.074094 1.839064 0.000000 4 C 1.272962 2.055573 2.034546 0.000000 5 H 1.998595 2.982135 2.295136 1.070613 0.000000 6 C 2.398052 2.663936 3.366839 1.440281 2.172966 7 H 3.269547 3.695657 4.122083 2.087572 2.354975 8 C 2.829519 2.584945 3.898302 2.402458 3.331397 9 H 3.716540 3.287442 4.788156 3.348356 4.280665 10 H 2.855143 2.494840 3.849001 2.736700 3.650230 6 7 8 9 10 6 C 0.000000 7 H 1.078941 0.000000 8 C 1.396056 2.156314 0.000000 9 H 2.180604 2.780651 1.076802 0.000000 10 H 2.184057 2.914157 1.069403 1.785673 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 -1.384458 -0.549339 -0.052181 2 1 0 -0.912035 -1.468954 -0.349019 3 1 0 -2.456164 -0.540239 0.018827 4 6 0 -0.730722 0.536970 0.061805 5 1 0 -1.285192 1.405142 0.353445 6 6 0 0.685069 0.655974 -0.174383 7 1 0 1.046934 1.630123 0.115791 8 6 0 1.441322 -0.489521 0.080359 9 1 0 2.297185 -0.774017 -0.507912 10 1 0 1.242001 -1.176560 0.875263 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4056876 6.4514533 5.0145121 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 107.1630860030 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= 7.94D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.003311 -0.011811 -0.004987 Ang= -1.52 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=1534491. 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) = -153.969618821 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0006 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 -0.051634980 0.024144073 0.058029420 2 1 -0.004295028 -0.002249525 -0.000221573 3 1 0.000850786 0.010618492 0.001335414 4 6 0.026564800 -0.015477871 -0.062454035 5 1 0.002306012 -0.008424199 -0.005043562 6 6 0.021658306 0.077774209 0.001413062 7 1 0.012278684 -0.046349718 0.024709969 8 6 0.001333639 -0.039438482 -0.012872323 9 1 0.021598452 0.000211498 -0.023110272 10 1 -0.030660670 -0.000808478 0.018213902 ------------------------------------------------------------------- Cartesian Forces: Max 0.077774209 RMS 0.028941515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086702575 RMS 0.020853635 Search for a local minimum. Step number 6 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 5 6 DE= -5.74D-02 DEPred=-6.47D-02 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 1.4270D+00 1.6780D+00 Trust test= 8.88D-01 RLast= 5.59D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.01767 0.02363 0.02544 0.02706 Eigenvalues --- 0.02807 0.04968 0.13868 0.15812 0.15977 Eigenvalues --- 0.16004 0.16085 0.17207 0.20469 0.27484 Eigenvalues --- 0.36955 0.37191 0.37226 0.37229 0.37233 Eigenvalues --- 0.37316 0.49635 0.55606 0.79540 RFO step: Lambda=-2.58464206D-01 EMin= 2.83995976D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.20047862 RMS(Int)= 0.19148150 Iteration 2 RMS(Cart)= 0.08044819 RMS(Int)= 0.09879128 Iteration 3 RMS(Cart)= 0.05828722 RMS(Int)= 0.02945972 Iteration 4 RMS(Cart)= 0.01736864 RMS(Int)= 0.02081152 Iteration 5 RMS(Cart)= 0.00066621 RMS(Int)= 0.02080579 Iteration 6 RMS(Cart)= 0.00000658 RMS(Int)= 0.02080579 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.02080579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 -0.00223 -0.02120 0.02050 -0.00070 2.03195 R2 2.02974 -0.00001 0.00631 -0.00307 0.00324 2.03298 R3 2.40555 0.08670 0.00060 0.02207 0.02267 2.42822 R4 2.02317 0.00541 -0.00713 0.00708 -0.00005 2.02312 R5 2.72174 0.02847 0.12037 -0.11716 0.00321 2.72495 R6 2.03890 0.00003 -0.01904 -0.00119 -0.02023 2.01867 R7 2.63816 -0.03907 0.02560 -0.13231 -0.10671 2.53145 R8 2.03486 0.00043 -0.00259 -0.00457 -0.00717 2.02769 R9 2.02088 0.00476 -0.03237 0.01113 -0.02124 1.99964 A1 2.05298 -0.00589 -0.03591 0.01369 -0.02230 2.03068 A2 2.12792 0.00018 0.06387 -0.02728 0.03650 2.16442 A3 2.09355 0.00648 -0.03213 0.01668 -0.01554 2.07801 A4 2.03804 0.00394 -0.18812 0.07228 -0.15714 1.88090 A5 2.16597 0.00604 0.29496 -0.17006 0.08419 2.25016 A6 2.07918 -0.00998 -0.07999 0.09799 -0.03230 2.04688 A7 1.93926 0.00265 -0.05222 0.11503 0.01515 1.95441 A8 2.02059 0.00959 0.37764 -0.14134 0.18841 2.20900 A9 2.10607 0.00101 -0.08178 0.12021 -0.01210 2.09397 A10 2.15036 -0.00062 -0.00778 -0.01886 -0.02941 2.12095 A11 2.16737 -0.00818 0.03097 -0.00591 0.02229 2.18966 A12 1.96545 0.00880 -0.02150 0.02469 0.00040 1.96585 D1 3.13178 -0.00359 -0.40031 -0.19185 -0.57761 2.55417 D2 -0.01112 -0.00112 -0.05669 -0.00468 -0.07590 -0.08703 D3 0.13527 -0.00937 -0.36088 -0.21851 -0.56487 -0.42960 D4 -3.00764 -0.00691 -0.01727 -0.03135 -0.06316 -3.07080 D5 -3.00119 -0.01306 -0.41009 -0.21849 -0.64163 2.64036 D6 -0.51375 0.00419 -0.19031 -0.04569 -0.23217 -0.74592 D7 0.13906 -0.01054 -0.06933 -0.02722 -0.10038 0.03867 D8 2.62650 0.00672 0.15045 0.14558 0.30908 2.93558 D9 2.51638 0.01658 0.19095 0.19920 0.39306 2.90944 D10 -0.62888 0.01862 0.08910 0.17082 0.26311 -0.36577 D11 -1.34596 0.03672 0.48113 0.37354 0.85148 -0.49448 D12 1.79196 0.03876 0.37928 0.34516 0.72153 2.51349 Item Value Threshold Converged? Maximum Force 0.086703 0.000015 NO RMS Force 0.020854 0.000010 NO Maximum Displacement 0.733610 0.000060 NO RMS Displacement 0.306109 0.000040 NO Predicted change in Energy=-2.355008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238551 4.695824 0.874368 2 1 0 -1.111070 4.766542 1.939704 3 1 0 -2.238042 4.837846 0.502601 4 6 0 -0.322306 4.298934 0.065607 5 1 0 -0.799456 3.775141 -0.736968 6 6 0 1.052446 3.966706 0.346659 7 1 0 1.435422 3.239162 -0.335350 8 6 0 1.890061 4.643157 1.143723 9 1 0 2.822897 4.220981 1.464553 10 1 0 1.782173 5.656467 1.428801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075263 0.000000 3 H 1.075809 1.827680 0.000000 4 C 1.284959 2.086394 2.037507 0.000000 5 H 1.907057 2.871333 2.176099 1.070588 0.000000 6 C 2.461454 2.803272 3.407421 1.441981 2.154178 7 H 3.276494 3.740773 4.092956 2.091290 2.333077 8 C 3.140626 3.107346 4.182126 2.485034 3.394695 9 H 4.131483 3.999938 5.188351 3.443172 4.262266 10 H 3.217919 3.069828 4.205962 2.851320 3.859372 6 7 8 9 10 6 C 0.000000 7 H 1.068235 0.000000 8 C 1.339588 2.089391 0.000000 9 H 2.109228 2.475622 1.073009 0.000000 10 H 2.135141 3.012612 1.058162 1.773416 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 -1.548760 -0.481525 -0.071265 2 1 0 -1.298870 -1.374438 -0.615740 3 1 0 -2.590572 -0.335239 0.153667 4 6 0 -0.718602 0.469053 0.170309 5 1 0 -1.264361 1.390025 0.159570 6 6 0 0.692985 0.533978 -0.116946 7 1 0 1.023653 1.537816 -0.272166 8 6 0 1.588993 -0.446296 0.058353 9 1 0 2.570868 -0.392226 -0.371002 10 1 0 1.471584 -1.277198 0.702964 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9165849 5.4474493 4.5779051 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 106.0169047883 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.70D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.013515 -0.007075 0.004862 Ang= -1.83 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=1534406. 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) = -154.019222972 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0006 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 -0.037782801 0.021555058 0.049606464 2 1 0.004665221 0.016489009 -0.001538300 3 1 -0.001420939 -0.004661356 0.005430777 4 6 0.006584269 -0.040374011 -0.026550915 5 1 0.016077255 0.013992024 -0.031430782 6 6 0.020869945 0.027468873 -0.001111141 7 1 0.004123737 -0.022519012 0.015286668 8 6 0.000280157 -0.017811041 -0.013495728 9 1 0.006044694 -0.000652805 -0.012216078 10 1 -0.019441538 0.006513262 0.016019036 ------------------------------------------------------------------- Cartesian Forces: Max 0.049606464 RMS 0.019861608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068611405 RMS 0.017375085 Search for a local minimum. Step number 7 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 6 7 DE= -4.96D-02 DEPred=-2.36D-02 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 1.67D+00 DXNew= 2.4000D+00 5.0092D+00 Trust test= 2.11D+00 RLast= 1.67D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.01816 0.02052 0.02586 0.02760 Eigenvalues --- 0.03464 0.04015 0.15022 0.15742 0.15835 Eigenvalues --- 0.15998 0.16118 0.16654 0.20372 0.27387 Eigenvalues --- 0.35152 0.37134 0.37227 0.37228 0.37233 Eigenvalues --- 0.37268 0.39379 0.55300 0.62864 RFO step: Lambda=-3.61915757D-02 EMin= 2.75304388D-03 Quartic linear search produced a step of 0.00153. Iteration 1 RMS(Cart)= 0.10581734 RMS(Int)= 0.00786763 Iteration 2 RMS(Cart)= 0.00693747 RMS(Int)= 0.00260372 Iteration 3 RMS(Cart)= 0.00004386 RMS(Int)= 0.00260331 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00260331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03195 0.00011 0.00000 -0.00292 -0.00292 2.02903 R2 2.03298 -0.00117 0.00000 -0.00120 -0.00120 2.03179 R3 2.42822 0.06861 0.00003 0.12540 0.12543 2.55365 R4 2.02312 0.00955 0.00000 0.02009 0.02009 2.04321 R5 2.72495 0.01381 0.00000 0.07907 0.07907 2.80402 R6 2.01867 0.00706 -0.00003 0.01322 0.01319 2.03186 R7 2.53145 -0.02000 -0.00016 -0.04780 -0.04796 2.48349 R8 2.02769 0.00186 -0.00001 0.00541 0.00539 2.03309 R9 1.99964 0.01254 -0.00003 0.02361 0.02358 2.02321 A1 2.03068 -0.00296 -0.00003 -0.01626 -0.01782 2.01286 A2 2.16442 -0.00113 0.00006 0.01815 0.01669 2.18111 A3 2.07801 0.00535 -0.00002 0.01158 0.01004 2.08805 A4 1.88090 0.03459 -0.00024 0.13060 0.12695 2.00785 A5 2.25016 -0.02347 0.00013 0.00555 0.00122 2.25138 A6 2.04688 -0.00633 -0.00005 -0.06048 -0.06629 1.98059 A7 1.95441 0.01267 0.00002 0.03397 0.03234 1.98675 A8 2.20900 -0.01295 0.00029 0.06964 0.06805 2.27705 A9 2.09397 0.00162 -0.00002 -0.08046 -0.08264 2.01133 A10 2.12095 -0.00204 -0.00005 -0.02140 -0.02173 2.09922 A11 2.18966 -0.00687 0.00003 -0.00918 -0.00943 2.18024 A12 1.96585 0.00942 0.00000 0.03553 0.03524 2.00110 D1 2.55417 0.02083 -0.00089 0.22344 0.22662 2.78079 D2 -0.08703 0.00849 -0.00012 0.06641 0.06230 -0.02473 D3 -0.42960 0.01126 -0.00087 0.12006 0.12319 -0.30641 D4 -3.07080 -0.00108 -0.00010 -0.03697 -0.04113 -3.11192 D5 2.64036 0.00733 -0.00098 0.01830 0.01191 2.65228 D6 -0.74592 0.01433 -0.00036 0.11384 0.11193 -0.63399 D7 0.03867 -0.01479 -0.00015 -0.19758 -0.19617 -0.15750 D8 2.93558 -0.00779 0.00047 -0.10203 -0.09616 2.83942 D9 2.90944 0.00677 0.00060 0.03665 0.03904 2.94848 D10 -0.36577 0.01256 0.00040 0.08831 0.09051 -0.27526 D11 -0.49448 0.01542 0.00131 0.15555 0.15505 -0.33943 D12 2.51349 0.02121 0.00111 0.20720 0.20653 2.72001 Item Value Threshold Converged? Maximum Force 0.068611 0.000015 NO RMS Force 0.017375 0.000010 NO Maximum Displacement 0.280097 0.000060 NO RMS Displacement 0.105752 0.000040 NO Predicted change in Energy=-2.288612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318586 4.698564 0.904909 2 1 0 -1.174828 4.914763 1.946761 3 1 0 -2.326111 4.810573 0.546652 4 6 0 -0.356641 4.254380 0.066179 5 1 0 -0.718762 3.762886 -0.826198 6 6 0 1.077092 3.992648 0.344818 7 1 0 1.511043 3.236622 -0.284627 8 6 0 1.924038 4.626734 1.124408 9 1 0 2.884645 4.195770 1.345735 10 1 0 1.771684 5.607821 1.525061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073716 0.000000 3 H 1.075175 1.815658 0.000000 4 C 1.351334 2.154559 2.102146 0.000000 5 H 2.057185 3.037124 2.359224 1.081219 0.000000 6 C 2.559549 2.913359 3.505928 1.483824 2.156191 7 H 3.399863 3.874165 4.229905 2.155723 2.354205 8 C 3.250838 3.219037 4.293177 2.541651 3.396393 9 H 4.256087 4.166234 5.307400 3.485202 4.229565 10 H 3.280412 3.056157 4.287751 2.913743 3.890311 6 7 8 9 10 6 C 0.000000 7 H 1.075216 0.000000 8 C 1.314208 2.021968 0.000000 9 H 2.076136 2.337697 1.075863 0.000000 10 H 2.117596 2.994242 1.070638 1.806856 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 -1.629299 -0.473043 -0.073085 2 1 0 -1.400529 -1.439923 -0.480114 3 1 0 -2.670339 -0.292315 0.125851 4 6 0 -0.727799 0.511042 0.138994 5 1 0 -1.145274 1.505498 0.215201 6 6 0 0.737435 0.501320 -0.094949 7 1 0 1.149878 1.471234 -0.307659 8 6 0 1.618938 -0.461582 0.056421 9 1 0 2.617307 -0.348397 -0.328196 10 1 0 1.453309 -1.362519 0.610628 --------------------------------------------------------------------- Rotational constants (GHZ): 23.6841365 5.1383630 4.3171059 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 103.9799038904 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 9.01D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.004091 -0.000179 0.011234 Ang= 1.37 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=1534378. 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) = -154.039134896 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0027 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 0.025145245 -0.007425399 -0.017671812 2 1 0.007229345 0.007063229 -0.002947346 3 1 0.000439821 -0.004932951 0.000995730 4 6 -0.021774230 -0.008962797 0.023579481 5 1 0.004640259 0.015595864 -0.007132898 6 6 -0.008188848 0.002145704 -0.015025581 7 1 -0.006811071 -0.014484049 0.008576489 8 6 0.007526697 0.010020442 0.007207230 9 1 0.002595970 0.004147640 -0.008718871 10 1 -0.010803188 -0.003167682 0.011137578 ------------------------------------------------------------------- Cartesian Forces: Max 0.025145245 RMS 0.011178955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037279017 RMS 0.010889476 Search for a local minimum. Step number 8 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 7 8 DE= -1.99D-02 DEPred=-2.29D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 4.0363D+00 1.5585D+00 Trust test= 8.70D-01 RLast= 5.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.01679 0.02039 0.02507 0.02711 Eigenvalues --- 0.03455 0.03640 0.15087 0.15720 0.15902 Eigenvalues --- 0.16002 0.16566 0.16821 0.19667 0.26606 Eigenvalues --- 0.36880 0.37146 0.37202 0.37228 0.37231 Eigenvalues --- 0.37366 0.44318 0.59156 0.71166 RFO step: Lambda=-1.91390003D-02 EMin= 2.72036727D-03 Quartic linear search produced a step of 0.16670. Iteration 1 RMS(Cart)= 0.08433046 RMS(Int)= 0.01900343 Iteration 2 RMS(Cart)= 0.01597342 RMS(Int)= 0.00204622 Iteration 3 RMS(Cart)= 0.00033160 RMS(Int)= 0.00202635 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00202635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02903 -0.00047 -0.00049 -0.00314 -0.00363 2.02540 R2 2.03179 -0.00126 -0.00020 -0.00261 -0.00281 2.02897 R3 2.55365 -0.03728 0.02091 -0.08556 -0.06465 2.48900 R4 2.04321 -0.00276 0.00335 -0.00963 -0.00628 2.03693 R5 2.80402 -0.01432 0.01318 -0.02992 -0.01674 2.78728 R6 2.03186 0.00241 0.00220 0.00374 0.00594 2.03780 R7 2.48349 0.01058 -0.00800 0.01742 0.00943 2.49292 R8 2.03309 -0.00114 0.00090 -0.00297 -0.00207 2.03102 R9 2.02321 0.00280 0.00393 0.00111 0.00504 2.02826 A1 2.01286 0.00421 -0.00297 0.01840 0.01502 2.02788 A2 2.18111 -0.00666 0.00278 -0.02268 -0.02031 2.16080 A3 2.08805 0.00258 0.00167 0.00505 0.00632 2.09436 A4 2.00785 0.01287 0.02116 0.05389 0.07055 2.07839 A5 2.25138 -0.01872 0.00020 -0.03641 -0.04102 2.21036 A6 1.98059 0.00757 -0.01105 0.02104 0.00488 1.98547 A7 1.98675 0.00469 0.00539 -0.01257 -0.01044 1.97631 A8 2.27705 -0.02007 0.01134 -0.01372 -0.00564 2.27140 A9 2.01133 0.01578 -0.01377 0.04116 0.02412 2.03545 A10 2.09922 0.00149 -0.00362 0.00305 -0.00063 2.09860 A11 2.18024 -0.00494 -0.00157 -0.01520 -0.01683 2.16340 A12 2.00110 0.00367 0.00588 0.01119 0.01701 2.01811 D1 2.78079 0.01184 0.03778 0.17761 0.21751 2.99829 D2 -0.02473 0.00303 0.01039 0.02611 0.03438 0.00966 D3 -0.30641 0.00876 0.02054 0.15901 0.18165 -0.12476 D4 -3.11192 -0.00005 -0.00686 0.00750 -0.00147 -3.11339 D5 2.65228 0.00221 0.00199 -0.14298 -0.14258 2.50970 D6 -0.63399 0.00752 0.01866 -0.00665 0.00975 -0.62424 D7 -0.15750 -0.00742 -0.03270 -0.29794 -0.32840 -0.48589 D8 2.83942 -0.00212 -0.01603 -0.16162 -0.17606 2.66335 D9 2.94848 0.00650 0.00651 0.06242 0.06861 3.01709 D10 -0.27526 0.01003 0.01509 0.04804 0.06282 -0.21244 D11 -0.33943 0.01107 0.02585 0.19664 0.22280 -0.11663 D12 2.72001 0.01461 0.03443 0.18226 0.21701 2.93702 Item Value Threshold Converged? Maximum Force 0.037279 0.000015 NO RMS Force 0.010889 0.000010 NO Maximum Displacement 0.221764 0.000060 NO RMS Displacement 0.094425 0.000040 NO Predicted change in Energy=-1.221261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275643 4.671921 0.903401 2 1 0 -1.066195 4.917755 1.925381 3 1 0 -2.295299 4.787573 0.587603 4 6 0 -0.369641 4.230534 0.055372 5 1 0 -0.685733 3.880239 -0.913770 6 6 0 1.056882 3.985900 0.339459 7 1 0 1.453567 3.129149 -0.181570 8 6 0 1.892461 4.640426 1.122838 9 1 0 2.879536 4.255373 1.303232 10 1 0 1.683640 5.601891 1.551752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071796 0.000000 3 H 1.073687 1.821344 0.000000 4 C 1.317123 2.110544 2.074059 0.000000 5 H 2.068059 3.046633 2.380773 1.077895 0.000000 6 C 2.495861 2.809085 3.455629 1.474964 2.149059 7 H 3.317513 3.739995 4.170851 2.143194 2.382616 8 C 3.175850 3.078089 4.224390 2.534680 3.372350 9 H 4.195103 4.049027 5.251122 3.480650 4.215088 10 H 3.169000 2.858187 4.174285 2.887168 3.828423 6 7 8 9 10 6 C 0.000000 7 H 1.078357 0.000000 8 C 1.319197 2.044033 0.000000 9 H 2.079313 2.346573 1.074768 0.000000 10 H 2.115162 3.028498 1.073308 1.817978 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 -1.575474 -0.482241 -0.085469 2 1 0 -1.272117 -1.441455 -0.455102 3 1 0 -2.626450 -0.353833 0.092763 4 6 0 -0.743895 0.515744 0.132049 5 1 0 -1.143183 1.486722 0.376239 6 6 0 0.713704 0.512203 -0.093590 7 1 0 1.091231 1.457186 -0.450429 8 6 0 1.596646 -0.454875 0.065947 9 1 0 2.612962 -0.318460 -0.255951 10 1 0 1.391671 -1.375145 0.578858 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3709986 5.3488573 4.4616698 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 104.9771201401 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.30D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001165 0.001726 -0.005718 Ang= -0.70 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=1534405. 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) = -154.051448304 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -0.004002794 0.003393334 -0.000967573 2 1 0.003556209 0.001645497 -0.000217607 3 1 -0.000771107 -0.000944911 0.001773338 4 6 0.006167135 -0.004659969 -0.001120877 5 1 -0.000439052 0.006272048 -0.000738559 6 6 0.002738477 -0.008836591 -0.001981950 7 1 -0.002269437 -0.003221972 0.003524553 8 6 0.000607027 0.007248564 -0.002690350 9 1 0.000336853 0.002233773 -0.002956233 10 1 -0.005923312 -0.003129771 0.005375258 ------------------------------------------------------------------- Cartesian Forces: Max 0.008836591 RMS 0.003718517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016801215 RMS 0.004769892 Search for a local minimum. Step number 9 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 8 9 DE= -1.23D-02 DEPred=-1.22D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 4.0363D+00 1.7987D+00 Trust test= 1.01D+00 RLast= 6.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.01760 0.02043 0.02644 0.02706 Eigenvalues --- 0.03364 0.03536 0.14416 0.15709 0.15999 Eigenvalues --- 0.16218 0.16464 0.16978 0.19599 0.25387 Eigenvalues --- 0.36168 0.36914 0.37203 0.37228 0.37233 Eigenvalues --- 0.37358 0.37956 0.58297 0.74344 RFO step: Lambda=-3.26702283D-03 EMin= 3.21321612D-03 Quartic linear search produced a step of 0.40553. Iteration 1 RMS(Cart)= 0.09241852 RMS(Int)= 0.00934478 Iteration 2 RMS(Cart)= 0.01176543 RMS(Int)= 0.00121480 Iteration 3 RMS(Cart)= 0.00009746 RMS(Int)= 0.00121135 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00121135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02540 0.00086 -0.00147 0.00188 0.00041 2.02581 R2 2.02897 0.00011 -0.00114 0.00116 0.00002 2.02900 R3 2.48900 0.00259 -0.02622 0.01921 -0.00701 2.48199 R4 2.03693 -0.00125 -0.00255 -0.00480 -0.00735 2.02957 R5 2.78728 -0.00317 -0.00679 0.01345 0.00666 2.79394 R6 2.03780 0.00002 0.00241 -0.00300 -0.00059 2.03721 R7 2.49292 -0.00016 0.00382 -0.00508 -0.00125 2.49167 R8 2.03102 -0.00099 -0.00084 -0.00325 -0.00409 2.02693 R9 2.02826 0.00050 0.00205 -0.00277 -0.00073 2.02753 A1 2.02788 0.00103 0.00609 0.00470 0.01068 2.03855 A2 2.16080 -0.00510 -0.00824 -0.03048 -0.03884 2.12197 A3 2.09436 0.00408 0.00256 0.02528 0.02772 2.12208 A4 2.07839 0.00201 0.02861 -0.01134 0.01374 2.09214 A5 2.21036 -0.00720 -0.01663 -0.01322 -0.03340 2.17696 A6 1.98547 0.00559 0.00198 0.02983 0.02825 2.01372 A7 1.97631 0.00734 -0.00423 0.03031 0.02460 2.00091 A8 2.27140 -0.01680 -0.00229 -0.05020 -0.05396 2.21744 A9 2.03545 0.00946 0.00978 0.02052 0.02885 2.06429 A10 2.09860 0.00212 -0.00025 0.01296 0.01183 2.11042 A11 2.16340 -0.00387 -0.00683 -0.01944 -0.02715 2.13626 A12 2.01811 0.00198 0.00690 0.01236 0.01838 2.03649 D1 2.99829 0.00392 0.08821 0.00786 0.09652 3.09481 D2 0.00966 0.00001 0.01394 -0.03937 -0.02589 -0.01623 D3 -0.12476 0.00331 0.07367 0.04156 0.11569 -0.00907 D4 -3.11339 -0.00060 -0.00060 -0.00566 -0.00672 -3.12012 D5 2.50970 0.00202 -0.05782 -0.03149 -0.08954 2.42016 D6 -0.62424 0.00205 0.00396 -0.13659 -0.13327 -0.75751 D7 -0.48589 -0.00151 -0.13318 -0.07368 -0.20622 -0.69212 D8 2.66335 -0.00148 -0.07140 -0.17879 -0.24995 2.41340 D9 3.01709 0.00320 0.02782 0.05299 0.08060 3.09769 D10 -0.21244 0.00670 0.02547 0.13758 0.16285 -0.04960 D11 -0.11663 0.00324 0.09035 -0.05507 0.03550 -0.08113 D12 2.93702 0.00674 0.08800 0.02952 0.11774 3.05476 Item Value Threshold Converged? Maximum Force 0.016801 0.000015 NO RMS Force 0.004770 0.000010 NO Maximum Displacement 0.250137 0.000060 NO RMS Displacement 0.096200 0.000040 NO Predicted change in Energy=-3.029397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248039 4.661305 0.904529 2 1 0 -0.994419 4.832925 1.931871 3 1 0 -2.268567 4.838416 0.621715 4 6 0 -0.362713 4.215846 0.042660 5 1 0 -0.657237 4.012605 -0.969978 6 6 0 1.050971 3.923720 0.362179 7 1 0 1.436740 3.023261 -0.087860 8 6 0 1.868838 4.657758 1.090747 9 1 0 2.869957 4.330675 1.293858 10 1 0 1.578042 5.604248 1.503977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072011 0.000000 3 H 1.073699 1.827564 0.000000 4 C 1.313414 2.085416 2.086906 0.000000 5 H 2.069695 3.034360 2.410775 1.074005 0.000000 6 C 2.474595 2.733900 3.453021 1.478490 2.168067 7 H 3.297888 3.642078 4.186596 2.162713 2.478240 8 C 3.122437 2.989384 4.167822 2.504714 3.323231 9 H 4.149552 3.948762 5.207111 3.468262 4.203239 10 H 3.038949 2.719483 4.020110 2.798149 3.694624 6 7 8 9 10 6 C 0.000000 7 H 1.078044 0.000000 8 C 1.318533 2.060923 0.000000 9 H 2.083831 2.381720 1.072603 0.000000 10 H 2.098971 3.035689 1.072923 1.826248 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 -1.550387 -0.476404 -0.097172 2 1 0 -1.202460 -1.387443 -0.542326 3 1 0 -2.601655 -0.409828 0.110752 4 6 0 -0.736625 0.525987 0.143780 5 1 0 -1.122188 1.442008 0.550882 6 6 0 0.714565 0.519522 -0.138955 7 1 0 1.095541 1.438112 -0.555163 8 6 0 1.565860 -0.458954 0.098554 9 1 0 2.596968 -0.373149 -0.184167 10 1 0 1.273314 -1.370606 0.582775 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8344798 5.4869339 4.5850337 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 105.4392978136 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.49D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001980 0.001997 0.001933 Ang= -0.39 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=1534419. 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) = -154.054603155 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0020 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 -0.005327114 0.001163893 0.004029323 2 1 -0.000069450 0.000524809 0.001164974 3 1 0.000637375 0.001181793 0.000174539 4 6 0.007875708 0.000399835 -0.002176969 5 1 -0.000837119 -0.000792304 -0.001182838 6 6 0.002246223 -0.003868071 -0.005097433 7 1 -0.001076454 -0.000626884 0.001525764 8 6 -0.003149326 0.000993105 0.001433226 9 1 0.000930570 0.001207149 -0.000993385 10 1 -0.001230415 -0.000183324 0.001122800 ------------------------------------------------------------------- Cartesian Forces: Max 0.007875708 RMS 0.002503599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008280192 RMS 0.002396138 Search for a local minimum. Step number 10 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 9 10 DE= -3.15D-03 DEPred=-3.03D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 4.0363D+00 1.3831D+00 Trust test= 1.04D+00 RLast= 4.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.01858 0.02009 0.02635 0.02873 Eigenvalues --- 0.03115 0.03610 0.14228 0.15673 0.15991 Eigenvalues --- 0.16234 0.16435 0.17046 0.19735 0.21698 Eigenvalues --- 0.33729 0.36898 0.37202 0.37232 0.37240 Eigenvalues --- 0.37291 0.37547 0.58224 0.74232 RFO step: Lambda=-7.26779986D-04 EMin= 3.83578887D-03 Quartic linear search produced a step of 0.15701. Iteration 1 RMS(Cart)= 0.03936670 RMS(Int)= 0.00095716 Iteration 2 RMS(Cart)= 0.00114935 RMS(Int)= 0.00016918 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00016917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02581 0.00118 0.00006 0.00234 0.00240 2.02821 R2 2.02900 -0.00046 0.00000 -0.00143 -0.00143 2.02757 R3 2.48199 0.00770 -0.00110 0.00872 0.00762 2.48961 R4 2.02957 0.00149 -0.00115 0.00352 0.00236 2.03194 R5 2.79394 -0.00212 0.00105 -0.00214 -0.00109 2.79285 R6 2.03721 -0.00050 -0.00009 -0.00050 -0.00060 2.03661 R7 2.49167 -0.00015 -0.00020 0.00646 0.00626 2.49793 R8 2.02693 0.00031 -0.00064 0.00122 0.00058 2.02751 R9 2.02753 0.00060 -0.00011 0.00211 0.00199 2.02952 A1 2.03855 -0.00054 0.00168 -0.00389 -0.00238 2.03617 A2 2.12197 0.00034 -0.00610 0.00590 -0.00036 2.12161 A3 2.12208 0.00024 0.00435 -0.00088 0.00331 2.12540 A4 2.09214 0.00019 0.00216 -0.00400 -0.00226 2.08988 A5 2.17696 -0.00097 -0.00524 0.01067 0.00501 2.18196 A6 2.01372 0.00079 0.00444 -0.00639 -0.00238 2.01134 A7 2.00091 0.00367 0.00386 0.01098 0.01460 2.01551 A8 2.21744 -0.00828 -0.00847 -0.02329 -0.03200 2.18544 A9 2.06429 0.00463 0.00453 0.01365 0.01794 2.08223 A10 2.11042 0.00131 0.00186 0.00911 0.01075 2.12117 A11 2.13626 -0.00134 -0.00426 -0.00777 -0.01225 2.12401 A12 2.03649 0.00003 0.00289 -0.00150 0.00117 2.03766 D1 3.09481 0.00038 0.01515 0.01219 0.02732 3.12213 D2 -0.01623 0.00001 -0.00406 0.00016 -0.00388 -0.02011 D3 -0.00907 -0.00087 0.01816 -0.02453 -0.00639 -0.01546 D4 -3.12012 -0.00124 -0.00106 -0.03656 -0.03759 3.12548 D5 2.42016 0.00029 -0.01406 0.03676 0.02275 2.44291 D6 -0.75751 0.00107 -0.02092 0.08225 0.06133 -0.69617 D7 -0.69212 -0.00006 -0.03238 0.02519 -0.00719 -0.69931 D8 2.41340 0.00072 -0.03924 0.07069 0.03139 2.44480 D9 3.09769 0.00107 0.01265 0.00842 0.02105 3.11874 D10 -0.04960 0.00082 0.02557 -0.02789 -0.00234 -0.05194 D11 -0.08113 0.00185 0.00557 0.05529 0.06088 -0.02025 D12 3.05476 0.00159 0.01849 0.01898 0.03749 3.09226 Item Value Threshold Converged? Maximum Force 0.008280 0.000015 NO RMS Force 0.002396 0.000010 NO Maximum Displacement 0.129652 0.000060 NO RMS Displacement 0.039683 0.000040 NO Predicted change in Energy=-4.276573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231621 4.666481 0.909127 2 1 0 -0.962469 4.857681 1.930370 3 1 0 -2.247349 4.873246 0.632085 4 6 0 -0.357807 4.197152 0.042039 5 1 0 -0.663730 3.999253 -0.969604 6 6 0 1.060156 3.905979 0.340067 7 1 0 1.453543 3.008731 -0.109035 8 6 0 1.847859 4.648926 1.098244 9 1 0 2.865560 4.370146 1.292416 10 1 0 1.509433 5.573164 1.527990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 H 1.072943 1.826664 0.000000 4 C 1.317445 2.089906 2.091799 0.000000 5 H 2.072998 3.039078 2.416013 1.075255 0.000000 6 C 2.480813 2.743321 3.458391 1.477911 2.166961 7 H 3.315854 3.662636 4.209783 2.171671 2.490895 8 C 3.085331 2.938359 4.127753 2.486892 3.317552 9 H 4.125725 3.911327 5.179863 3.461714 4.208347 10 H 2.952701 2.604635 3.925040 2.754641 3.665762 6 7 8 9 10 6 C 0.000000 7 H 1.077729 0.000000 8 C 1.321846 2.074427 0.000000 9 H 2.093300 2.410665 1.072910 0.000000 10 H 2.095833 3.042908 1.073978 1.828066 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 -1.538349 -0.477404 -0.098022 2 1 0 -1.180764 -1.395562 -0.523530 3 1 0 -2.586348 -0.426687 0.126328 4 6 0 -0.729685 0.536843 0.132251 5 1 0 -1.122487 1.449663 0.542910 6 6 0 0.724715 0.538436 -0.130314 7 1 0 1.121002 1.453390 -0.539355 8 6 0 1.540978 -0.476708 0.094357 9 1 0 2.586753 -0.417941 -0.138102 10 1 0 1.195893 -1.389866 0.542114 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2291354 5.5974657 4.6210870 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 105.5147529735 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.24D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001343 0.001613 0.002930 Ang= -0.41 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=1534419. 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) = -154.055028791 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000244540 0.001438571 0.001597066 2 1 -0.000476745 -0.000798728 0.000563876 3 1 0.000116846 0.000063382 -0.000225439 4 6 0.002982400 0.001398597 -0.002588608 5 1 -0.001240410 -0.001347783 -0.000088869 6 6 0.002029589 -0.000994971 0.003427707 7 1 -0.000207936 0.001309584 -0.000133666 8 6 -0.002924252 -0.000527123 -0.003051923 9 1 -0.000074561 -0.000025428 0.000138678 10 1 0.000039609 -0.000516101 0.000361179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427707 RMS 0.001461141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003827860 RMS 0.001015219 Search for a local minimum. Step number 11 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 9 10 11 DE= -4.26D-04 DEPred=-4.28D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.0363D+00 3.6849D-01 Trust test= 9.95D-01 RLast= 1.23D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.01837 0.02061 0.02656 0.02948 Eigenvalues --- 0.03167 0.04424 0.13913 0.15227 0.15799 Eigenvalues --- 0.16271 0.16420 0.16976 0.18287 0.20366 Eigenvalues --- 0.32487 0.37027 0.37193 0.37214 0.37248 Eigenvalues --- 0.37328 0.37458 0.59488 0.71311 RFO step: Lambda=-1.83491915D-04 EMin= 3.86442915D-03 Quartic linear search produced a step of -0.00018. Iteration 1 RMS(Cart)= 0.01781027 RMS(Int)= 0.00024705 Iteration 2 RMS(Cart)= 0.00033807 RMS(Int)= 0.00002383 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00027 0.00000 0.00109 0.00109 2.02931 R2 2.02757 -0.00004 0.00000 -0.00051 -0.00051 2.02706 R3 2.48961 0.00193 0.00000 0.00443 0.00443 2.49404 R4 2.03194 0.00068 0.00000 0.00205 0.00205 2.03399 R5 2.79285 -0.00079 0.00000 -0.00142 -0.00142 2.79142 R6 2.03661 -0.00111 0.00000 -0.00354 -0.00354 2.03308 R7 2.49793 -0.00383 0.00000 -0.00674 -0.00674 2.49118 R8 2.02751 -0.00004 0.00000 -0.00018 -0.00018 2.02732 R9 2.02952 -0.00031 0.00000 -0.00100 -0.00100 2.02852 A1 2.03617 -0.00006 0.00000 0.00088 0.00083 2.03701 A2 2.12161 0.00056 0.00000 0.00260 0.00255 2.12416 A3 2.12540 -0.00050 0.00000 -0.00353 -0.00358 2.12182 A4 2.08988 -0.00006 0.00000 0.00024 0.00020 2.09008 A5 2.18196 -0.00135 0.00000 -0.01031 -0.01035 2.17162 A6 2.01134 0.00140 0.00000 0.01008 0.01005 2.02139 A7 2.01551 0.00090 0.00000 0.00669 0.00665 2.02216 A8 2.18544 -0.00182 0.00001 -0.01288 -0.01291 2.17254 A9 2.08223 0.00092 0.00000 0.00622 0.00618 2.08841 A10 2.12117 -0.00001 0.00000 0.00061 0.00058 2.12176 A11 2.12401 0.00014 0.00000 -0.00094 -0.00096 2.12304 A12 2.03766 -0.00011 0.00000 0.00066 0.00063 2.03829 D1 3.12213 -0.00120 0.00000 -0.03142 -0.03140 3.09073 D2 -0.02011 -0.00054 0.00000 -0.01534 -0.01536 -0.03547 D3 -0.01546 -0.00045 0.00000 -0.01313 -0.01311 -0.02857 D4 3.12548 0.00020 0.00001 0.00294 0.00293 3.12841 D5 2.44291 0.00022 0.00000 -0.01946 -0.01948 2.42343 D6 -0.69617 -0.00036 -0.00001 -0.03578 -0.03580 -0.73198 D7 -0.69931 0.00085 0.00000 -0.00403 -0.00401 -0.70332 D8 2.44480 0.00027 -0.00001 -0.02035 -0.02033 2.42446 D9 3.11874 0.00017 0.00000 0.00902 0.00902 3.12776 D10 -0.05194 0.00077 0.00000 0.02303 0.02303 -0.02891 D11 -0.02025 -0.00043 -0.00001 -0.00787 -0.00788 -0.02813 D12 3.09226 0.00016 -0.00001 0.00613 0.00613 3.09838 Item Value Threshold Converged? Maximum Force 0.003828 0.000015 NO RMS Force 0.001015 0.000010 NO Maximum Displacement 0.055308 0.000060 NO RMS Displacement 0.017781 0.000040 NO Predicted change in Energy=-9.222567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223088 4.668767 0.911596 2 1 0 -0.959134 4.828414 1.940198 3 1 0 -2.236054 4.886994 0.634280 4 6 0 -0.351924 4.203536 0.036111 5 1 0 -0.662865 4.010979 -0.976187 6 6 0 1.059768 3.897185 0.344771 7 1 0 1.451012 2.995841 -0.093379 8 6 0 1.841517 4.652618 1.090454 9 1 0 2.858325 4.378472 1.295081 10 1 0 1.496018 5.577955 1.510775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073862 0.000000 3 H 1.072672 1.827396 0.000000 4 C 1.319788 2.093973 2.091618 0.000000 5 H 2.076116 3.043234 2.415767 1.076341 0.000000 6 C 2.475492 2.736520 3.453401 1.477158 2.173785 7 H 3.310509 3.647268 4.207184 2.173907 2.505660 8 C 3.069863 2.931999 4.109697 2.474773 3.309779 9 H 4.109655 3.897643 5.162165 3.452725 4.206245 10 H 2.929023 2.602689 3.895385 2.734694 3.647077 6 7 8 9 10 6 C 0.000000 7 H 1.075857 0.000000 8 C 1.318277 2.073370 0.000000 9 H 2.090344 2.412472 1.072813 0.000000 10 H 2.091619 3.040173 1.073447 1.827886 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 -1.531902 -0.477272 -0.100034 2 1 0 -1.178658 -1.382982 -0.556203 3 1 0 -2.577944 -0.430892 0.132927 4 6 0 -0.724799 0.538989 0.140049 5 1 0 -1.121244 1.449399 0.555374 6 6 0 0.725539 0.537820 -0.140157 7 1 0 1.123528 1.445887 -0.557873 8 6 0 1.531368 -0.477223 0.101047 9 1 0 2.577371 -0.431820 -0.132928 10 1 0 1.175711 -1.383474 0.553272 --------------------------------------------------------------------- Rotational constants (GHZ): 22.1085135 5.6377614 4.6569409 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 105.6557362932 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.32D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000304 0.000860 Ang= 0.11 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=1534419. 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) = -154.055092399 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 0.000451334 -0.000671890 -0.000600035 2 1 -0.000061586 0.000084039 -0.000354283 3 1 -0.000209724 0.000335541 -0.000023062 4 6 -0.000369661 0.000321566 0.000674705 5 1 -0.000257996 -0.000231674 0.000422696 6 6 -0.000688407 -0.000519601 -0.000435080 7 1 0.000228233 0.000205900 -0.000534097 8 6 0.000498114 0.000270542 0.000632899 9 1 0.000115911 0.000055557 0.000304851 10 1 0.000293781 0.000150020 -0.000088593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688407 RMS 0.000390032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291500 RMS 0.000374513 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -6.36D-05 DEPred=-9.22D-05 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 4.0363D+00 2.0720D-01 Trust test= 6.90D-01 RLast= 6.91D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.01778 0.02060 0.02641 0.03103 Eigenvalues --- 0.03215 0.04163 0.13942 0.14554 0.15748 Eigenvalues --- 0.16278 0.16398 0.16844 0.18514 0.20385 Eigenvalues --- 0.32864 0.37020 0.37194 0.37237 0.37277 Eigenvalues --- 0.37358 0.37652 0.62130 0.73548 RFO step: Lambda=-6.04016342D-05 EMin= 4.81486090D-03 Quartic linear search produced a step of -0.23549. Iteration 1 RMS(Cart)= 0.02833029 RMS(Int)= 0.00036319 Iteration 2 RMS(Cart)= 0.00052476 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02931 -0.00034 -0.00026 -0.00066 -0.00092 2.02839 R2 2.02706 0.00027 0.00012 0.00040 0.00052 2.02758 R3 2.49404 -0.00086 -0.00104 0.00083 -0.00022 2.49382 R4 2.03399 -0.00028 -0.00048 0.00054 0.00005 2.03404 R5 2.79142 0.00037 0.00034 0.00218 0.00252 2.79394 R6 2.03308 0.00013 0.00083 -0.00050 0.00033 2.03341 R7 2.49118 0.00129 0.00159 0.00264 0.00423 2.49541 R8 2.02732 0.00015 0.00004 0.00062 0.00066 2.02798 R9 2.02852 0.00000 0.00024 0.00047 0.00071 2.02923 A1 2.03701 -0.00009 -0.00020 -0.00207 -0.00225 2.03475 A2 2.12416 -0.00005 -0.00060 0.00270 0.00211 2.12627 A3 2.12182 0.00015 0.00084 -0.00068 0.00017 2.12199 A4 2.09008 -0.00057 -0.00005 -0.00473 -0.00477 2.08531 A5 2.17162 0.00062 0.00244 0.00680 0.00925 2.18087 A6 2.02139 -0.00005 -0.00237 -0.00212 -0.00448 2.01692 A7 2.02216 -0.00022 -0.00157 0.00014 -0.00142 2.02074 A8 2.17254 0.00046 0.00304 -0.00069 0.00235 2.17489 A9 2.08841 -0.00024 -0.00145 0.00047 -0.00098 2.08743 A10 2.12176 0.00014 -0.00014 0.00260 0.00247 2.12422 A11 2.12304 0.00018 0.00023 -0.00022 0.00001 2.12306 A12 2.03829 -0.00032 -0.00015 -0.00228 -0.00243 2.03586 D1 3.09073 0.00010 0.00740 -0.00790 -0.00051 3.09022 D2 -0.03547 0.00014 0.00362 -0.00400 -0.00038 -0.03585 D3 -0.02857 -0.00025 0.00309 -0.00510 -0.00201 -0.03058 D4 3.12841 -0.00021 -0.00069 -0.00120 -0.00189 3.12653 D5 2.42343 0.00029 0.00459 0.04971 0.05430 2.47773 D6 -0.73198 0.00019 0.00843 0.04240 0.05083 -0.68114 D7 -0.70332 0.00033 0.00094 0.05349 0.05443 -0.64889 D8 2.42446 0.00023 0.00479 0.04618 0.05096 2.47543 D9 3.12776 -0.00011 -0.00212 0.00241 0.00028 3.12805 D10 -0.02891 -0.00015 -0.00542 0.01056 0.00513 -0.02378 D11 -0.02813 -0.00021 0.00186 -0.00517 -0.00331 -0.03144 D12 3.09838 -0.00025 -0.00144 0.00298 0.00154 3.09992 Item Value Threshold Converged? Maximum Force 0.001291 0.000015 NO RMS Force 0.000375 0.000010 NO Maximum Displacement 0.075230 0.000060 NO RMS Displacement 0.028359 0.000040 NO Predicted change in Energy=-3.756808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223055 4.678948 0.908410 2 1 0 -0.956351 4.868223 1.930753 3 1 0 -2.238594 4.886038 0.630898 4 6 0 -0.354567 4.194583 0.040852 5 1 0 -0.675097 3.974388 -0.962814 6 6 0 1.063634 3.899532 0.336802 7 1 0 1.464519 3.015543 -0.127637 8 6 0 1.842193 4.646672 1.097976 9 1 0 2.863825 4.381453 1.291896 10 1 0 1.487067 5.555379 1.546562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073378 0.000000 3 H 1.072949 1.825949 0.000000 4 C 1.319674 2.094674 2.091847 0.000000 5 H 2.073196 3.041508 2.411544 1.076369 0.000000 6 C 2.482573 2.749433 3.458959 1.478491 2.172048 7 H 3.326163 3.678315 4.217484 2.174304 2.488948 8 C 3.071273 2.928216 4.114399 2.479445 3.321983 9 H 4.115598 3.903694 5.169739 3.458045 4.215849 10 H 2.918926 2.567115 3.894485 2.740538 3.670348 6 7 8 9 10 6 C 0.000000 7 H 1.076034 0.000000 8 C 1.320514 2.074933 0.000000 9 H 2.094072 2.416369 1.073162 0.000000 10 H 2.093954 3.042074 1.073821 1.827134 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 -1.533373 -0.479404 -0.093568 2 1 0 -1.179639 -1.397549 -0.522546 3 1 0 -2.581782 -0.425613 0.128165 4 6 0 -0.726588 0.540862 0.129350 5 1 0 -1.130112 1.460422 0.516841 6 6 0 0.728895 0.542337 -0.130468 7 1 0 1.134587 1.461527 -0.515632 8 6 0 1.532107 -0.481276 0.094973 9 1 0 2.581862 -0.433157 -0.122688 10 1 0 1.168838 -1.400746 0.514143 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0572871 5.6389942 4.6328985 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 105.5622504532 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.14D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000387 0.000326 0.000309 Ang= -0.07 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=1534419. 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) = -154.055125586 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000542662 -0.000578929 -0.000127344 2 1 0.000134850 0.000064075 0.000056182 3 1 0.000059163 0.000155197 -0.000135122 4 6 0.000286520 -0.000169375 -0.000312565 5 1 -0.000093846 -0.000074054 0.000323833 6 6 0.000109235 0.001282775 0.001222673 7 1 0.000032554 0.000343000 -0.000237500 8 6 -0.001212797 -0.000940975 -0.000314040 9 1 -0.000216329 -0.000129353 -0.000068946 10 1 0.000357989 0.000047638 -0.000407171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282775 RMS 0.000489616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001665626 RMS 0.000433040 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -3.32D-05 DEPred=-3.76D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 4.0363D+00 3.1927D-01 Trust test= 8.83D-01 RLast= 1.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00449 0.01837 0.02053 0.02469 0.03179 Eigenvalues --- 0.03580 0.04283 0.14105 0.14552 0.15725 Eigenvalues --- 0.16333 0.16395 0.16792 0.18505 0.21406 Eigenvalues --- 0.33268 0.36980 0.37194 0.37232 0.37280 Eigenvalues --- 0.37615 0.37780 0.68931 0.74884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-9.79662680D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91417 0.08583 Iteration 1 RMS(Cart)= 0.00526553 RMS(Int)= 0.00001490 Iteration 2 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00010 0.00008 -0.00008 0.00000 2.02839 R2 2.02758 0.00001 -0.00004 0.00023 0.00019 2.02777 R3 2.49382 -0.00075 0.00002 -0.00048 -0.00046 2.49336 R4 2.03404 -0.00026 0.00000 -0.00051 -0.00052 2.03353 R5 2.79394 -0.00097 -0.00022 -0.00162 -0.00183 2.79211 R6 2.03341 -0.00017 -0.00003 -0.00050 -0.00053 2.03288 R7 2.49541 -0.00167 -0.00036 -0.00142 -0.00178 2.49363 R8 2.02798 -0.00019 -0.00006 -0.00019 -0.00024 2.02774 R9 2.02923 -0.00025 -0.00006 -0.00050 -0.00057 2.02866 A1 2.03475 0.00012 0.00019 0.00005 0.00023 2.03498 A2 2.12627 -0.00007 -0.00018 0.00018 -0.00001 2.12626 A3 2.12199 -0.00005 -0.00001 -0.00009 -0.00012 2.12187 A4 2.08531 0.00022 0.00041 -0.00070 -0.00029 2.08501 A5 2.18087 -0.00072 -0.00079 -0.00137 -0.00217 2.17870 A6 2.01692 0.00050 0.00038 0.00202 0.00240 2.01932 A7 2.02074 -0.00020 0.00012 -0.00088 -0.00076 2.01998 A8 2.17489 0.00038 -0.00020 0.00106 0.00086 2.17575 A9 2.08743 -0.00018 0.00008 -0.00018 -0.00010 2.08733 A10 2.12422 -0.00033 -0.00021 -0.00085 -0.00107 2.12316 A11 2.12306 0.00032 0.00000 0.00163 0.00162 2.12468 A12 2.03586 0.00001 0.00021 -0.00084 -0.00064 2.03523 D1 3.09022 0.00004 0.00004 -0.00180 -0.00176 3.08847 D2 -0.03585 0.00010 0.00003 0.00217 0.00220 -0.03365 D3 -0.03058 -0.00019 0.00017 -0.00973 -0.00956 -0.04014 D4 3.12653 -0.00014 0.00016 -0.00576 -0.00560 3.12093 D5 2.47773 0.00006 -0.00466 0.01308 0.00842 2.48615 D6 -0.68114 0.00002 -0.00436 0.01283 0.00847 -0.67268 D7 -0.64889 0.00011 -0.00467 0.01694 0.01227 -0.63662 D8 2.47543 0.00007 -0.00437 0.01669 0.01231 2.48774 D9 3.12805 -0.00004 -0.00002 -0.00270 -0.00273 3.12532 D10 -0.02378 -0.00037 -0.00044 -0.00936 -0.00980 -0.03358 D11 -0.03144 -0.00009 0.00028 -0.00297 -0.00269 -0.03413 D12 3.09992 -0.00042 -0.00013 -0.00963 -0.00976 3.09016 Item Value Threshold Converged? Maximum Force 0.001666 0.000015 NO RMS Force 0.000433 0.000010 NO Maximum Displacement 0.013853 0.000060 NO RMS Displacement 0.005265 0.000040 NO Predicted change in Energy=-1.174840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221039 4.678163 0.908443 2 1 0 -0.951300 4.871706 1.929190 3 1 0 -2.236249 4.888377 0.631690 4 6 0 -0.354489 4.192966 0.039786 5 1 0 -0.678499 3.967057 -0.961195 6 6 0 1.063430 3.901164 0.335461 7 1 0 1.466891 3.021135 -0.133592 8 6 0 1.839011 4.645420 1.100856 9 1 0 2.860255 4.379555 1.295216 10 1 0 1.485564 5.555217 1.547842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.073048 1.826165 0.000000 4 C 1.319428 2.094449 2.091643 0.000000 5 H 2.072576 3.040910 2.410955 1.076095 0.000000 6 C 2.480088 2.746099 3.456910 1.477520 2.172550 7 H 3.325139 3.677952 4.217286 2.172711 2.486442 8 C 3.066268 2.919448 4.109366 2.478311 3.324167 9 H 4.110441 3.895136 5.164641 3.456226 4.217146 10 H 2.916120 2.559476 3.890489 2.741487 3.674328 6 7 8 9 10 6 C 0.000000 7 H 1.075752 0.000000 8 C 1.319573 2.073798 0.000000 9 H 2.092502 2.414179 1.073033 0.000000 10 H 2.093789 3.041239 1.073522 1.826410 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 -1.530663 -0.480473 -0.093831 2 1 0 -1.173315 -1.399883 -0.517067 3 1 0 -2.578998 -0.429876 0.129475 4 6 0 -0.726876 0.542035 0.128195 5 1 0 -1.134244 1.462755 0.508073 6 6 0 0.728214 0.542820 -0.128280 7 1 0 1.135108 1.463407 -0.508015 8 6 0 1.529884 -0.481610 0.093398 9 1 0 2.579385 -0.432741 -0.124681 10 1 0 1.168709 -1.400292 0.515329 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0334841 5.6550317 4.6397705 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 105.6205666019 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.08D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 0.000138 -0.000273 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=1534419. 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) = -154.055137968 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 0.000162090 0.000268335 -0.000162241 2 1 0.000072501 -0.000009810 0.000065815 3 1 0.000006020 -0.000203946 0.000027828 4 6 0.000031792 -0.000328473 -0.000127837 5 1 0.000068531 0.000105810 0.000068223 6 6 -0.000363060 0.000403928 0.000407622 7 1 0.000128311 0.000002097 -0.000057349 8 6 -0.000087493 -0.000129208 -0.000193849 9 1 -0.000074771 -0.000087936 -0.000030716 10 1 0.000056079 -0.000020797 0.000002504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407622 RMS 0.000171575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334719 RMS 0.000138374 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -1.24D-05 DEPred=-1.17D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 4.0363D+00 8.5132D-02 Trust test= 1.05D+00 RLast= 2.84D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00363 0.01880 0.02054 0.02776 0.03155 Eigenvalues --- 0.04169 0.04636 0.14399 0.15197 0.15693 Eigenvalues --- 0.16333 0.16545 0.16770 0.18770 0.20717 Eigenvalues --- 0.32966 0.37044 0.37195 0.37259 0.37361 Eigenvalues --- 0.37582 0.37676 0.64440 0.73602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.36378462D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06384 -0.03940 -0.02444 Iteration 1 RMS(Cart)= 0.00419334 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00008 -0.00002 0.00016 0.00014 2.02853 R2 2.02777 -0.00005 0.00002 -0.00012 -0.00010 2.02767 R3 2.49336 -0.00018 -0.00003 -0.00008 -0.00012 2.49324 R4 2.03353 -0.00011 -0.00003 -0.00030 -0.00033 2.03319 R5 2.79211 -0.00033 -0.00006 -0.00093 -0.00099 2.79112 R6 2.03288 0.00007 -0.00003 0.00024 0.00022 2.03309 R7 2.49363 -0.00033 -0.00001 -0.00039 -0.00040 2.49323 R8 2.02774 -0.00005 0.00000 -0.00012 -0.00011 2.02762 R9 2.02866 -0.00004 -0.00002 -0.00005 -0.00006 2.02860 A1 2.03498 0.00006 -0.00004 0.00017 0.00012 2.03511 A2 2.12626 -0.00005 0.00005 -0.00018 -0.00013 2.12613 A3 2.12187 -0.00001 0.00000 -0.00005 -0.00006 2.12181 A4 2.08501 0.00013 -0.00014 0.00043 0.00029 2.08531 A5 2.17870 -0.00022 0.00009 -0.00031 -0.00023 2.17847 A6 2.01932 0.00009 0.00004 -0.00012 -0.00008 2.01924 A7 2.01998 -0.00006 -0.00008 -0.00046 -0.00054 2.01944 A8 2.17575 0.00031 0.00011 0.00192 0.00203 2.17778 A9 2.08733 -0.00025 -0.00003 -0.00145 -0.00148 2.08585 A10 2.12316 -0.00016 -0.00001 -0.00093 -0.00094 2.12222 A11 2.12468 0.00013 0.00010 0.00087 0.00097 2.12565 A12 2.03523 0.00003 -0.00010 0.00007 -0.00003 2.03519 D1 3.08847 0.00001 -0.00012 -0.00111 -0.00124 3.08723 D2 -0.03365 -0.00002 0.00013 -0.00057 -0.00044 -0.03408 D3 -0.04014 0.00018 -0.00066 0.00468 0.00402 -0.03612 D4 3.12093 0.00016 -0.00040 0.00522 0.00482 3.12575 D5 2.48615 0.00005 0.00186 0.00519 0.00705 2.49320 D6 -0.67268 0.00002 0.00178 0.00578 0.00757 -0.66511 D7 -0.63662 0.00003 0.00211 0.00571 0.00782 -0.62880 D8 2.48774 0.00000 0.00203 0.00630 0.00834 2.49608 D9 3.12532 -0.00002 -0.00017 -0.00132 -0.00148 3.12384 D10 -0.03358 0.00001 -0.00050 -0.00106 -0.00156 -0.03514 D11 -0.03413 -0.00005 -0.00025 -0.00069 -0.00094 -0.03507 D12 3.09016 -0.00002 -0.00059 -0.00043 -0.00101 3.08915 Item Value Threshold Converged? Maximum Force 0.000335 0.000015 NO RMS Force 0.000138 0.000010 NO Maximum Displacement 0.011239 0.000060 NO RMS Displacement 0.004194 0.000040 NO Predicted change in Energy=-2.150054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220555 4.680443 0.907404 2 1 0 -0.949543 4.877653 1.927188 3 1 0 -2.237367 4.884773 0.632328 4 6 0 -0.354867 4.192571 0.039478 5 1 0 -0.679887 3.961876 -0.959895 6 6 0 1.063104 3.903091 0.334570 7 1 0 1.468123 3.025112 -0.137236 8 6 0 1.838634 4.644696 1.102224 9 1 0 2.859639 4.377215 1.295283 10 1 0 1.486293 5.553329 1.552356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073452 0.000000 3 H 1.072997 1.826254 0.000000 4 C 1.319367 2.094379 2.091511 0.000000 5 H 2.072550 3.040824 2.410945 1.075920 0.000000 6 C 2.479418 2.745351 3.456221 1.476997 2.171891 7 H 3.325715 3.679519 4.216778 2.171976 2.483594 8 C 3.065595 2.916978 4.110015 2.478970 3.325887 9 H 4.109791 3.893534 5.164938 3.456036 4.217413 10 H 2.916320 2.555452 3.893464 2.744145 3.679193 6 7 8 9 10 6 C 0.000000 7 H 1.075866 0.000000 8 C 1.319363 2.072823 0.000000 9 H 2.091722 2.411765 1.072972 0.000000 10 H 2.094130 3.040877 1.073488 1.826310 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 -1.530046 -0.481421 -0.092382 2 1 0 -1.171196 -1.402201 -0.511534 3 1 0 -2.579576 -0.429041 0.124569 4 6 0 -0.727385 0.542455 0.127034 5 1 0 -1.135844 1.464679 0.501560 6 6 0 0.727676 0.542802 -0.126571 7 1 0 1.135535 1.464466 -0.502969 8 6 0 1.529978 -0.481459 0.092333 9 1 0 2.579289 -0.430249 -0.125823 10 1 0 1.170451 -1.401916 0.511708 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0382226 5.6582000 4.6390056 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 105.6321422033 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.05D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000028 -0.000181 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=1534419. 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) = -154.055139948 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 -0.000037158 -0.000093618 0.000030785 2 1 0.000047353 0.000063707 -0.000008084 3 1 0.000029964 0.000027300 -0.000016480 4 6 0.000017086 -0.000139820 -0.000070331 5 1 0.000002808 0.000085698 -0.000016707 6 6 -0.000123158 0.000032201 0.000146199 7 1 0.000034104 0.000002276 -0.000016019 8 6 0.000037868 0.000069894 -0.000064578 9 1 -0.000008815 -0.000024510 -0.000014745 10 1 -0.000000052 -0.000023128 0.000029959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146199 RMS 0.000058769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092902 RMS 0.000038945 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -1.98D-06 DEPred=-2.15D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 4.0363D+00 5.1542D-02 Trust test= 9.21D-01 RLast= 1.72D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00398 0.01947 0.02055 0.02823 0.03303 Eigenvalues --- 0.04073 0.05060 0.13982 0.14727 0.15426 Eigenvalues --- 0.16035 0.16486 0.16711 0.18536 0.19632 Eigenvalues --- 0.32208 0.37041 0.37195 0.37252 0.37302 Eigenvalues --- 0.37415 0.37745 0.63363 0.74065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.75283748D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93053 0.09499 -0.03367 0.00814 Iteration 1 RMS(Cart)= 0.00057458 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00002 0.00000 0.00006 0.00006 2.02859 R2 2.02767 -0.00002 0.00001 -0.00007 -0.00007 2.02761 R3 2.49324 -0.00002 0.00000 -0.00006 -0.00006 2.49318 R4 2.03319 0.00000 0.00001 -0.00006 -0.00006 2.03314 R5 2.79112 -0.00005 0.00000 -0.00025 -0.00025 2.79087 R6 2.03309 0.00002 -0.00003 0.00010 0.00007 2.03316 R7 2.49323 0.00000 -0.00005 0.00003 -0.00002 2.49322 R8 2.02762 0.00000 0.00000 -0.00002 -0.00002 2.02760 R9 2.02860 -0.00001 -0.00002 -0.00001 -0.00003 2.02857 A1 2.03511 0.00003 0.00002 0.00015 0.00016 2.03527 A2 2.12613 -0.00003 -0.00001 -0.00015 -0.00015 2.12597 A3 2.12181 0.00000 0.00000 0.00002 0.00002 2.12183 A4 2.08531 0.00002 0.00001 0.00007 0.00008 2.08539 A5 2.17847 -0.00009 -0.00011 -0.00022 -0.00034 2.17813 A6 2.01924 0.00007 0.00010 0.00018 0.00028 2.01953 A7 2.01944 -0.00001 0.00003 -0.00013 -0.00010 2.01933 A8 2.17778 0.00006 -0.00014 0.00063 0.00049 2.17827 A9 2.08585 -0.00006 0.00011 -0.00052 -0.00041 2.08543 A10 2.12222 -0.00005 0.00002 -0.00034 -0.00032 2.12190 A11 2.12565 0.00003 -0.00003 0.00030 0.00027 2.12592 A12 2.03519 0.00001 0.00001 0.00005 0.00006 2.03525 D1 3.08723 0.00009 0.00005 0.00189 0.00194 3.08917 D2 -0.03408 0.00003 0.00009 0.00042 0.00051 -0.03357 D3 -0.03612 0.00000 -0.00051 0.00039 -0.00012 -0.03624 D4 3.12575 -0.00006 -0.00046 -0.00109 -0.00155 3.12420 D5 2.49320 0.00004 -0.00072 0.00168 0.00096 2.49416 D6 -0.66511 0.00001 -0.00072 -0.00011 -0.00083 -0.66594 D7 -0.62880 -0.00001 -0.00067 0.00025 -0.00042 -0.62922 D8 2.49608 -0.00005 -0.00068 -0.00154 -0.00222 2.49386 D9 3.12384 0.00002 0.00003 0.00068 0.00071 3.12455 D10 -0.03514 0.00005 -0.00018 0.00189 0.00171 -0.03343 D11 -0.03507 -0.00002 0.00002 -0.00116 -0.00114 -0.03621 D12 3.08915 0.00001 -0.00019 0.00004 -0.00015 3.08900 Item Value Threshold Converged? Maximum Force 0.000093 0.000015 NO RMS Force 0.000039 0.000010 NO Maximum Displacement 0.001411 0.000060 NO RMS Displacement 0.000574 0.000040 NO Predicted change in Energy=-3.649574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220777 4.679857 0.907464 2 1 0 -0.949488 4.877670 1.927090 3 1 0 -2.237220 4.885333 0.632017 4 6 0 -0.355065 4.191939 0.039639 5 1 0 -0.679671 3.962247 -0.960068 6 6 0 1.062749 3.902863 0.335212 7 1 0 1.468269 3.025306 -0.137033 8 6 0 1.838624 4.644911 1.102073 9 1 0 2.859701 4.377322 1.294536 10 1 0 1.486452 5.553312 1.552768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.072963 1.826343 0.000000 4 C 1.319333 2.094286 2.091462 0.000000 5 H 2.072542 3.040802 2.410971 1.075891 0.000000 6 C 2.479049 2.744707 3.455885 1.476864 2.171936 7 H 3.325579 3.679320 4.216846 2.171818 2.483725 8 C 3.065784 2.916915 4.109898 2.479157 3.325698 9 H 4.109946 3.893635 5.164844 3.455988 4.216952 10 H 2.916922 2.555467 3.893548 2.744828 3.679392 6 7 8 9 10 6 C 0.000000 7 H 1.075903 0.000000 8 C 1.319353 2.072600 0.000000 9 H 2.091518 2.411104 1.072961 0.000000 10 H 2.094266 3.040818 1.073472 1.826321 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 -1.530065 -0.481341 -0.092562 2 1 0 -1.170917 -1.402214 -0.511337 3 1 0 -2.579314 -0.429525 0.125705 4 6 0 -0.727481 0.542549 0.126860 5 1 0 -1.135702 1.464325 0.502660 6 6 0 0.727417 0.542513 -0.126910 7 1 0 1.135530 1.464426 -0.502526 8 6 0 1.530124 -0.481298 0.092555 9 1 0 2.579420 -0.429357 -0.125448 10 1 0 1.171014 -1.402190 0.511292 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0425024 5.6579172 4.6391388 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 105.6344388442 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.05D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000008 -0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1534419. 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) = -154.055140253 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000018943 0.000052957 0.000024774 2 1 0.000003251 -0.000004600 -0.000006825 3 1 -0.000012071 -0.000017244 0.000005936 4 6 -0.000004328 -0.000021116 0.000010916 5 1 0.000004870 0.000012931 -0.000015834 6 6 0.000032447 -0.000011111 -0.000066823 7 1 0.000011436 -0.000015988 0.000025541 8 6 -0.000018807 0.000004991 0.000031543 9 1 0.000007123 -0.000002097 -0.000010132 10 1 -0.000004977 0.000001277 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066823 RMS 0.000021290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045436 RMS 0.000015544 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -3.05D-07 DEPred=-3.65D-07 R= 8.36D-01 Trust test= 8.36D-01 RLast= 4.34D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00407 0.02015 0.02085 0.03060 0.03428 Eigenvalues --- 0.03848 0.05250 0.13723 0.14420 0.15287 Eigenvalues --- 0.15978 0.16519 0.16724 0.19057 0.20063 Eigenvalues --- 0.32223 0.37038 0.37182 0.37267 0.37301 Eigenvalues --- 0.37557 0.37790 0.63538 0.75177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.96071555D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87435 0.12957 -0.02774 0.01424 0.00958 Iteration 1 RMS(Cart)= 0.00030114 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 -0.00001 0.00000 -0.00002 -0.00002 2.02857 R2 2.02761 0.00001 0.00000 0.00001 0.00001 2.02762 R3 2.49318 0.00005 0.00002 0.00002 0.00004 2.49322 R4 2.03314 0.00001 0.00002 0.00001 0.00002 2.03316 R5 2.79087 0.00003 0.00005 0.00006 0.00011 2.79098 R6 2.03316 0.00001 0.00000 0.00001 0.00001 2.03317 R7 2.49322 0.00001 0.00000 0.00001 0.00001 2.49323 R8 2.02760 0.00001 0.00000 0.00001 0.00001 2.02761 R9 2.02857 0.00000 0.00001 -0.00001 0.00000 2.02857 A1 2.03527 0.00000 0.00000 0.00005 0.00004 2.03531 A2 2.12597 -0.00001 0.00000 -0.00010 -0.00010 2.12588 A3 2.12183 0.00001 0.00000 0.00005 0.00005 2.12188 A4 2.08539 0.00001 0.00004 0.00001 0.00005 2.08544 A5 2.17813 0.00000 0.00000 -0.00009 -0.00008 2.17805 A6 2.01953 0.00000 -0.00005 0.00009 0.00003 2.01956 A7 2.01933 0.00004 0.00004 0.00016 0.00021 2.01954 A8 2.17827 -0.00004 -0.00010 -0.00010 -0.00020 2.17807 A9 2.08543 0.00000 0.00006 -0.00006 0.00000 2.08544 A10 2.12190 -0.00001 0.00004 -0.00007 -0.00003 2.12187 A11 2.12592 0.00000 -0.00007 0.00004 -0.00003 2.12589 A12 2.03525 0.00001 0.00003 0.00003 0.00006 2.03531 D1 3.08917 0.00000 -0.00020 0.00035 0.00015 3.08932 D2 -0.03357 -0.00001 -0.00011 -0.00002 -0.00014 -0.03371 D3 -0.03624 0.00002 0.00028 0.00026 0.00054 -0.03570 D4 3.12420 0.00001 0.00036 -0.00011 0.00026 3.12446 D5 2.49416 -0.00001 -0.00081 0.00021 -0.00060 2.49356 D6 -0.66594 0.00001 -0.00055 0.00057 0.00001 -0.66593 D7 -0.62922 -0.00001 -0.00073 -0.00014 -0.00087 -0.63010 D8 2.49386 0.00000 -0.00047 0.00021 -0.00026 2.49360 D9 3.12455 0.00000 -0.00003 -0.00014 -0.00017 3.12438 D10 -0.03343 -0.00001 -0.00004 -0.00026 -0.00030 -0.03373 D11 -0.03621 0.00002 0.00024 0.00023 0.00047 -0.03574 D12 3.08900 0.00001 0.00023 0.00010 0.00034 3.08934 Item Value Threshold Converged? Maximum Force 0.000045 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.000731 0.000060 NO RMS Displacement 0.000301 0.000040 NO Predicted change in Energy=-3.355500D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220682 4.679898 0.907482 2 1 0 -0.949231 4.877453 1.927105 3 1 0 -2.237213 4.885268 0.632250 4 6 0 -0.355063 4.191989 0.039526 5 1 0 -0.679663 3.962634 -0.960274 6 6 0 1.062798 3.902816 0.335076 7 1 0 1.468310 3.024987 -0.136681 8 6 0 1.838515 4.644938 1.102034 9 1 0 2.859561 4.377351 1.294698 10 1 0 1.486244 5.553425 1.552483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073473 0.000000 3 H 1.072970 1.826365 0.000000 4 C 1.319355 2.094242 2.091517 0.000000 5 H 2.072602 3.040808 2.411088 1.075903 0.000000 6 C 2.479069 2.744583 3.455950 1.476923 2.172022 7 H 3.325610 3.679042 4.216965 2.172011 2.484205 8 C 3.065577 2.916562 4.109746 2.479087 3.325639 9 H 4.109727 3.893191 5.164680 3.455955 4.216989 10 H 2.916595 2.555156 3.893250 2.744624 3.679092 6 7 8 9 10 6 C 0.000000 7 H 1.075908 0.000000 8 C 1.319359 2.072610 0.000000 9 H 2.091511 2.411082 1.072966 0.000000 10 H 2.094254 3.040822 1.073475 1.826363 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 -1.529983 -0.481369 -0.092587 2 1 0 -1.170675 -1.402094 -0.511522 3 1 0 -2.579294 -0.429632 0.125437 4 6 0 -0.727483 0.542602 0.126905 5 1 0 -1.135710 1.464268 0.503003 6 6 0 0.727470 0.542602 -0.126894 7 1 0 1.135671 1.464271 -0.503029 8 6 0 1.529996 -0.481354 0.092590 9 1 0 2.579286 -0.429607 -0.125514 10 1 0 1.170726 -1.402089 0.511543 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0393046 5.6583619 4.6394217 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 105.6343686894 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.05D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000009 0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1534419. 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) = -154.055140286 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 -0.000004960 0.000003254 0.000008149 2 1 -0.000002897 0.000000787 0.000000632 3 1 0.000000520 -0.000000559 -0.000000127 4 6 0.000009006 0.000000049 -0.000006659 5 1 0.000000804 -0.000000927 -0.000001285 6 6 -0.000005056 -0.000009113 -0.000004655 7 1 -0.000000215 0.000002172 0.000000803 8 6 -0.000002404 0.000003093 0.000005816 9 1 0.000002752 0.000001475 -0.000002204 10 1 0.000002450 -0.000000231 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009113 RMS 0.000003855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011794 RMS 0.000002936 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= -3.30D-08 DEPred=-3.36D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.47D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00407 0.01997 0.02218 0.03027 0.03399 Eigenvalues --- 0.03904 0.05232 0.13937 0.14790 0.15513 Eigenvalues --- 0.16052 0.16558 0.16730 0.18947 0.19919 Eigenvalues --- 0.32403 0.37061 0.37196 0.37279 0.37359 Eigenvalues --- 0.37566 0.37838 0.63703 0.73665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.93397 0.05715 0.00638 -0.00094 0.00344 Iteration 1 RMS(Cart)= 0.00007111 RMS(Int)= 0.00000001 Iteration 2 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 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R2 2.02762 0.00000 0.00000 0.00000 0.00000 2.02762 R3 2.49322 0.00001 0.00000 0.00002 0.00002 2.49324 R4 2.03316 0.00000 0.00000 0.00000 0.00000 2.03317 R5 2.79098 0.00000 0.00000 -0.00001 -0.00001 2.79097 R6 2.03317 0.00000 0.00000 0.00000 0.00000 2.03317 R7 2.49323 0.00001 0.00001 0.00000 0.00001 2.49324 R8 2.02761 0.00000 0.00000 0.00000 0.00000 2.02762 R9 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.03531 0.00000 -0.00001 -0.00001 -0.00001 2.03530 A2 2.12588 0.00000 0.00001 0.00002 0.00003 2.12590 A3 2.12188 0.00000 0.00000 -0.00001 -0.00001 2.12187 A4 2.08544 0.00000 0.00000 0.00000 0.00000 2.08543 A5 2.17805 0.00000 0.00002 0.00001 0.00002 2.17807 A6 2.01956 0.00000 -0.00001 -0.00001 -0.00002 2.01954 A7 2.01954 0.00000 -0.00001 0.00001 0.00000 2.01954 A8 2.17807 0.00000 0.00000 -0.00001 0.00000 2.17807 A9 2.08544 0.00000 0.00001 -0.00001 0.00000 2.08543 A10 2.12187 0.00000 0.00001 -0.00002 -0.00001 2.12186 A11 2.12589 0.00000 -0.00001 0.00002 0.00001 2.12590 A12 2.03531 0.00000 0.00000 -0.00001 -0.00001 2.03531 D1 3.08932 0.00000 -0.00002 0.00002 0.00000 3.08932 D2 -0.03371 0.00000 0.00000 0.00001 0.00001 -0.03370 D3 -0.03570 0.00000 -0.00001 0.00003 0.00002 -0.03568 D4 3.12446 0.00000 0.00000 0.00003 0.00003 3.12449 D5 2.49356 0.00000 -0.00002 -0.00001 -0.00003 2.49353 D6 -0.66593 0.00000 -0.00004 -0.00007 -0.00012 -0.66605 D7 -0.63010 0.00000 0.00000 -0.00001 -0.00001 -0.63011 D8 2.49360 0.00000 -0.00003 -0.00008 -0.00010 2.49350 D9 3.12438 0.00000 0.00002 0.00016 0.00018 3.12455 D10 -0.03373 0.00000 0.00004 -0.00002 0.00002 -0.03371 D11 -0.03574 0.00000 -0.00001 0.00009 0.00008 -0.03566 D12 3.08934 0.00000 0.00002 -0.00008 -0.00007 3.08927 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000197 0.000060 NO RMS Displacement 0.000071 0.000040 NO Predicted change in Energy=-1.008079D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220715 4.679894 0.907488 2 1 0 -0.949336 4.877415 1.927137 3 1 0 -2.237232 4.885261 0.632207 4 6 0 -0.355054 4.192006 0.039548 5 1 0 -0.679613 3.962694 -0.960277 6 6 0 1.062787 3.902785 0.335124 7 1 0 1.468288 3.024960 -0.136644 8 6 0 1.838533 4.644923 1.102048 9 1 0 2.859613 4.377380 1.294606 10 1 0 1.486304 5.553441 1.552463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073473 0.000000 3 H 1.072969 1.826357 0.000000 4 C 1.319364 2.094265 2.091516 0.000000 5 H 2.072610 3.040825 2.411081 1.075905 0.000000 6 C 2.479088 2.744640 3.455958 1.476918 2.172006 7 H 3.325621 3.679088 4.216958 2.172008 2.484189 8 C 3.065627 2.916682 4.109790 2.479085 3.325609 9 H 4.109799 3.893356 5.164741 3.455954 4.216940 10 H 2.916681 2.555334 3.893335 2.744634 3.679067 6 7 8 9 10 6 C 0.000000 7 H 1.075906 0.000000 8 C 1.319364 2.072612 0.000000 9 H 2.091514 2.411079 1.072969 0.000000 10 H 2.094266 3.040827 1.073473 1.826359 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 -1.530017 -0.481351 -0.092587 2 1 0 -1.170783 -1.402080 -0.511578 3 1 0 -2.579319 -0.429566 0.125465 4 6 0 -0.727467 0.542588 0.126924 5 1 0 -1.135652 1.464251 0.503080 6 6 0 0.727471 0.542586 -0.126931 7 1 0 1.135667 1.464259 -0.503052 8 6 0 1.530013 -0.481359 0.092582 9 1 0 2.579324 -0.429560 -0.125419 10 1 0 1.170772 -1.402083 0.511580 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0397274 5.6582029 4.6393624 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 105.6339336719 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.05D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000003 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1534419. 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) = -154.055140286 A.U. after 6 cycles NFock= 6 Conv=0.79D-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 0.000000890 -0.000001943 -0.000000305 2 1 0.000000142 -0.000000147 0.000000154 3 1 0.000000502 0.000001169 -0.000000741 4 6 -0.000001756 -0.000000523 0.000002225 5 1 -0.000000253 -0.000000531 0.000000235 6 6 0.000001224 0.000002934 -0.000000838 7 1 -0.000000133 0.000000053 0.000001000 8 6 0.000000663 0.000002251 -0.000006116 9 1 -0.000000817 -0.000001948 0.000003040 10 1 -0.000000463 -0.000001315 0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006116 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003992 RMS 0.000001140 Search for a local minimum. Step number 18 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 9 10 11 12 13 14 15 16 17 18 DE= -3.17D-10 DEPred=-1.01D-09 R= 3.14D-01 Trust test= 3.14D-01 RLast= 2.69D-04 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00399 0.02025 0.02917 0.03286 0.03591 Eigenvalues --- 0.04950 0.05262 0.13687 0.14581 0.15469 Eigenvalues --- 0.15913 0.16210 0.16710 0.18933 0.19817 Eigenvalues --- 0.32351 0.36902 0.37173 0.37239 0.37308 Eigenvalues --- 0.37569 0.37857 0.63501 0.71804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.58013 0.40740 0.01044 0.00017 0.00186 Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 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 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R2 2.02762 0.00000 0.00000 0.00000 0.00000 2.02762 R3 2.49324 0.00000 -0.00001 0.00001 0.00000 2.49324 R4 2.03317 0.00000 0.00000 0.00000 0.00000 2.03317 R5 2.79097 0.00000 0.00000 -0.00001 0.00000 2.79097 R6 2.03317 0.00000 0.00000 0.00000 0.00000 2.03317 R7 2.49324 0.00000 0.00000 0.00000 0.00000 2.49324 R8 2.02762 0.00000 0.00000 0.00000 0.00000 2.02762 R9 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 A2 2.12590 0.00000 -0.00001 0.00001 0.00000 2.12591 A3 2.12187 0.00000 0.00001 -0.00001 0.00000 2.12186 A4 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A5 2.17807 0.00000 -0.00001 0.00001 0.00000 2.17807 A6 2.01954 0.00000 0.00001 -0.00001 0.00000 2.01954 A7 2.01954 0.00000 0.00000 0.00000 0.00000 2.01955 A8 2.17807 0.00000 0.00000 0.00000 0.00000 2.17807 A9 2.08543 0.00000 0.00000 -0.00001 0.00000 2.08543 A10 2.12186 0.00000 0.00001 -0.00001 0.00000 2.12186 A11 2.12590 0.00000 -0.00001 0.00001 0.00000 2.12591 A12 2.03531 0.00000 0.00000 0.00000 0.00000 2.03530 D1 3.08932 0.00000 0.00000 0.00000 -0.00001 3.08931 D2 -0.03370 0.00000 0.00000 0.00000 0.00000 -0.03370 D3 -0.03568 0.00000 -0.00002 0.00000 -0.00003 -0.03570 D4 3.12449 0.00000 -0.00002 0.00000 -0.00002 3.12447 D5 2.49353 0.00000 0.00000 -0.00002 -0.00002 2.49352 D6 -0.66605 0.00000 0.00004 -0.00001 0.00003 -0.66602 D7 -0.63011 0.00000 0.00000 -0.00002 -0.00002 -0.63012 D8 2.49350 0.00000 0.00004 -0.00001 0.00003 2.49352 D9 3.12455 0.00000 -0.00007 -0.00002 -0.00009 3.12446 D10 -0.03371 0.00000 -0.00001 0.00001 0.00000 -0.03370 D11 -0.03566 0.00000 -0.00004 -0.00001 -0.00004 -0.03570 D12 3.08927 0.00000 0.00003 0.00002 0.00005 3.08932 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000063 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-3.623118D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220707 4.679890 0.907491 2 1 0 -0.949319 4.877420 1.927135 3 1 0 -2.237225 4.885264 0.632213 4 6 0 -0.355055 4.192003 0.039543 5 1 0 -0.679628 3.962677 -0.960274 6 6 0 1.062791 3.902800 0.335102 7 1 0 1.468292 3.024966 -0.136648 8 6 0 1.838533 4.644936 1.102030 9 1 0 2.859596 4.377363 1.294639 10 1 0 1.486296 5.553440 1.552467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073473 0.000000 3 H 1.072969 1.826359 0.000000 4 C 1.319364 2.094266 2.091514 0.000000 5 H 2.072609 3.040826 2.411077 1.075905 0.000000 6 C 2.479085 2.744638 3.455953 1.476917 2.172006 7 H 3.325615 3.679080 4.216955 2.172007 2.484194 8 C 3.065619 2.916670 4.109779 2.479084 3.325614 9 H 4.109779 3.893319 5.164721 3.455952 4.216954 10 H 2.916668 2.555308 3.893319 2.744636 3.679080 6 7 8 9 10 6 C 0.000000 7 H 1.075905 0.000000 8 C 1.319363 2.072608 0.000000 9 H 2.091513 2.411076 1.072969 0.000000 10 H 2.094265 3.040825 1.073473 1.826358 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 -1.530011 -0.481355 -0.092590 2 1 0 -1.170769 -1.402087 -0.511569 3 1 0 -2.579311 -0.429577 0.125470 4 6 0 -0.727469 0.542590 0.126919 5 1 0 -1.135665 1.464256 0.503058 6 6 0 0.727470 0.542591 -0.126918 7 1 0 1.135666 1.464254 -0.503061 8 6 0 1.530010 -0.481356 0.092590 9 1 0 2.579310 -0.429579 -0.125472 10 1 0 1.170767 -1.402087 0.511567 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0396234 5.6582341 4.6393741 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 105.6340209628 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.05D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\cisbutadiene_3-21G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1534419. 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) = -154.055140286 A.U. after 5 cycles NFock= 5 Conv=0.77D-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 0.000000719 -0.000000259 -0.000000585 2 1 0.000000115 -0.000000076 -0.000000159 3 1 -0.000000102 -0.000000007 -0.000000027 4 6 -0.000000962 0.000000356 0.000000401 5 1 -0.000000293 0.000000051 -0.000000078 6 6 0.000000330 0.000000310 0.000000943 7 1 0.000000224 0.000000001 -0.000000290 8 6 0.000000041 -0.000000696 0.000000098 9 1 0.000000066 0.000000102 -0.000000072 10 1 -0.000000137 0.000000219 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000962 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001114 RMS 0.000000279 Search for a local minimum. Step number 19 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 9 10 11 12 13 14 15 16 17 18 19 DE= -3.41D-10 DEPred=-3.62D-10 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.24D-04 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00410 0.02027 0.02983 0.03282 0.03575 Eigenvalues --- 0.05232 0.05358 0.13426 0.14617 0.15673 Eigenvalues --- 0.16086 0.16159 0.16721 0.18960 0.19955 Eigenvalues --- 0.32691 0.36838 0.37173 0.37231 0.37306 Eigenvalues --- 0.37632 0.37934 0.64037 0.72416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.80268 0.11504 0.07865 0.00353 0.00010 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 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 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R2 2.02762 0.00000 0.00000 0.00000 0.00000 2.02762 R3 2.49324 0.00000 0.00000 0.00000 0.00000 2.49323 R4 2.03317 0.00000 0.00000 0.00000 0.00000 2.03317 R5 2.79097 0.00000 0.00000 0.00000 0.00000 2.79097 R6 2.03317 0.00000 0.00000 0.00000 0.00000 2.03317 R7 2.49324 0.00000 0.00000 0.00000 0.00000 2.49323 R8 2.02762 0.00000 0.00000 0.00000 0.00000 2.02762 R9 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.03530 0.00000 0.00000 0.00000 0.00000 2.03531 A2 2.12591 0.00000 0.00000 0.00000 0.00000 2.12590 A3 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A4 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A5 2.17807 0.00000 0.00000 0.00000 0.00000 2.17807 A6 2.01954 0.00000 0.00000 0.00000 0.00000 2.01955 A7 2.01955 0.00000 0.00000 0.00000 0.00000 2.01955 A8 2.17807 0.00000 0.00000 0.00000 0.00000 2.17807 A9 2.08543 0.00000 0.00000 0.00000 0.00000 2.08543 A10 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A11 2.12591 0.00000 0.00000 0.00000 0.00000 2.12590 A12 2.03530 0.00000 0.00000 0.00000 0.00000 2.03531 D1 3.08931 0.00000 0.00000 0.00000 0.00000 3.08931 D2 -0.03370 0.00000 0.00000 0.00000 0.00000 -0.03370 D3 -0.03570 0.00000 0.00000 0.00000 0.00000 -0.03570 D4 3.12447 0.00000 0.00000 0.00000 0.00000 3.12447 D5 2.49352 0.00000 0.00001 0.00000 0.00001 2.49353 D6 -0.66602 0.00000 0.00000 0.00000 0.00001 -0.66601 D7 -0.63012 0.00000 0.00001 0.00000 0.00001 -0.63012 D8 2.49352 0.00000 0.00000 0.00000 0.00000 2.49353 D9 3.12446 0.00000 0.00000 0.00000 0.00000 3.12447 D10 -0.03370 0.00000 0.00000 0.00000 0.00000 -0.03370 D11 -0.03570 0.00000 0.00000 0.00000 0.00000 -0.03570 D12 3.08932 0.00000 -0.00001 0.00000 -0.00001 3.08931 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-5.683047D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3194 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4769 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3194 -DE/DX = 0.0 ! ! R8 R(8,9) 1.073 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8054 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.5738 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.4864 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7944 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7113 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.7114 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.7943 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.4864 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.5738 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8055 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.6144 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.0044 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.9311 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -2.0457 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.0188 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 142.868 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -38.1601 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -36.1035 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 142.8683 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.0187 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -1.931 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -2.0456 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 177.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220707 4.679890 0.907491 2 1 0 -0.949319 4.877420 1.927135 3 1 0 -2.237225 4.885264 0.632213 4 6 0 -0.355055 4.192003 0.039543 5 1 0 -0.679628 3.962677 -0.960274 6 6 0 1.062791 3.902800 0.335102 7 1 0 1.468292 3.024966 -0.136648 8 6 0 1.838533 4.644936 1.102030 9 1 0 2.859596 4.377363 1.294639 10 1 0 1.486296 5.553440 1.552467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073473 0.000000 3 H 1.072969 1.826359 0.000000 4 C 1.319364 2.094266 2.091514 0.000000 5 H 2.072609 3.040826 2.411077 1.075905 0.000000 6 C 2.479085 2.744638 3.455953 1.476917 2.172006 7 H 3.325615 3.679080 4.216955 2.172007 2.484194 8 C 3.065619 2.916670 4.109779 2.479084 3.325614 9 H 4.109779 3.893319 5.164721 3.455952 4.216954 10 H 2.916668 2.555308 3.893319 2.744636 3.679080 6 7 8 9 10 6 C 0.000000 7 H 1.075905 0.000000 8 C 1.319363 2.072608 0.000000 9 H 2.091513 2.411076 1.072969 0.000000 10 H 2.094265 3.040825 1.073473 1.826358 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 -1.530011 -0.481355 -0.092590 2 1 0 -1.170769 -1.402087 -0.511569 3 1 0 -2.579311 -0.429577 0.125470 4 6 0 -0.727469 0.542590 0.126919 5 1 0 -1.135665 1.464256 0.503058 6 6 0 0.727470 0.542591 -0.126918 7 1 0 1.135666 1.464254 -0.503061 8 6 0 1.530010 -0.481356 0.092590 9 1 0 2.579310 -0.429579 -0.125472 10 1 0 1.170767 -1.402087 0.511567 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0396234 5.6582341 4.6393741 ********************************************************************** 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 -- -11.17752 -11.17719 -11.16476 -11.16475 -1.09226 Alpha occ. eigenvalues -- -0.99938 -0.83682 -0.72884 -0.67339 -0.61042 Alpha occ. eigenvalues -- -0.59697 -0.52534 -0.48615 -0.42506 -0.33418 Alpha virt. eigenvalues -- 0.13836 0.24787 0.28832 0.30833 0.32973 Alpha virt. eigenvalues -- 0.35291 0.37528 0.40650 0.53430 0.56685 Alpha virt. eigenvalues -- 0.63078 0.85975 0.91165 0.96348 0.96962 Alpha virt. eigenvalues -- 1.03345 1.09703 1.10494 1.12013 1.12961 Alpha virt. eigenvalues -- 1.13607 1.30475 1.32843 1.36676 1.40199 Alpha virt. eigenvalues -- 1.40505 1.44323 1.61966 1.63299 1.72002 Alpha virt. eigenvalues -- 1.78402 2.03601 2.08945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197846 0.398365 0.393827 0.543490 -0.038847 -0.090978 2 H 0.398365 0.456169 -0.020511 -0.053924 0.002202 -0.001262 3 H 0.393827 -0.020511 0.462371 -0.050895 -0.001959 0.002749 4 C 0.543490 -0.053924 -0.050895 5.221677 0.397567 0.322509 5 H -0.038847 0.002202 -0.001959 0.397567 0.446363 -0.037919 6 C -0.090978 -0.001262 0.002749 0.322509 -0.037919 5.221678 7 H 0.001652 0.000094 -0.000040 -0.037919 0.000050 0.397567 8 C 0.000879 0.001898 -0.000018 -0.090978 0.001652 0.543489 9 H -0.000018 -0.000023 0.000001 0.002749 -0.000040 -0.050895 10 H 0.001898 0.001199 -0.000023 -0.001262 0.000094 -0.053924 7 8 9 10 1 C 0.001652 0.000879 -0.000018 0.001898 2 H 0.000094 0.001898 -0.000023 0.001199 3 H -0.000040 -0.000018 0.000001 -0.000023 4 C -0.037919 -0.090978 0.002749 -0.001262 5 H 0.000050 0.001652 -0.000040 0.000094 6 C 0.397567 0.543489 -0.050895 -0.053924 7 H 0.446362 -0.038847 -0.001959 0.002202 8 C -0.038847 5.197846 0.393827 0.398365 9 H -0.001959 0.393827 0.462371 -0.020511 10 H 0.002202 0.398365 -0.020511 0.456169 Mulliken charges: 1 1 C -0.408114 2 H 0.215794 3 H 0.214498 4 C -0.253014 5 H 0.230836 6 C -0.253014 7 H 0.230836 8 C -0.408114 9 H 0.214498 10 H 0.215794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022177 4 C -0.022177 6 C -0.022178 8 C 0.022178 Electronic spatial extent (au): = 303.2116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0660 Z= 0.0000 Tot= 0.0660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2701 YY= -23.1860 ZZ= -28.3790 XY= 0.0000 XZ= -0.8908 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6750 YY= 1.7590 ZZ= -3.4340 XY= 0.0000 XZ= -0.8908 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6125 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.1880 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0126 YYZ= 0.0000 XYZ= -2.4116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.5138 YYYY= -86.5290 ZZZZ= -36.3374 XXXY= 0.0000 XXXZ= -6.9552 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.7541 ZZZY= 0.0000 XXYY= -61.4033 XXZZ= -58.9816 YYZZ= -21.0241 XXYZ= 0.0000 YYXZ= -0.5828 ZZXY= 0.0000 N-N= 1.056340209628D+02 E-N=-5.691274778820D+02 KE= 1.537352082876D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RHF|3-21G|C4H6|KR411|26-Oct-2013 |0||# opt=tight hf/3-21g geom=connectivity||Title Card Required||0,1|C ,-1.2207074797,4.6798901472,0.9074907152|H,-0.9493186193,4.8774201942, 1.9271350963|H,-2.2372245979,4.8852636509,0.6322132242|C,-0.3550553879 ,4.1920032186,0.0395428636|H,-0.6796278043,3.9626768025,-0.9602741933| C,1.0627912445,3.9028001896,0.3351022279|H,1.4682919616,3.0249663233,- 0.1366482994|C,1.8385326548,4.6449361522,1.1020304185|H,2.8595956486,4 .3773626636,1.2946391658|H,1.4862964095,5.5534404179,1.552467441||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-154.0551403|RMSD=7.679e-009|RMSF=3. 721e-007|Dipole=0.0011404,-0.0156101,-0.0207435|Quadrupole=1.0602857,- 1.0837152,0.0234296,-0.847138,0.6237455,1.7527051|PG=C01 [X(C4H6)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 3 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 26 16:17:53 2013.