Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2 _dienophile_b3lyp_reopt_symbreak.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- exercise2_dienophile_b3lyp_reopt_symbreak ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14709 -0.06979 0.63049 C 0.98774 -0.6643 0.00003 C 0.98774 0.6643 0.00002 H -1.62901 -0.45512 1.54009 H 1.78166 -1.39395 0.00005 H 1.78166 1.39395 0.00005 H -1.90624 0.2744 -0.08597 O -0.30939 1.15694 -0.00003 O -0.26523 -1.21425 -0.03331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 estimate D2E/DX2 ! ! R2 R(1,7) 1.0991 estimate D2E/DX2 ! ! R3 R(1,8) 1.6137 estimate D2E/DX2 ! ! R4 R(1,9) 1.59 estimate D2E/DX2 ! ! R5 R(2,3) 1.3286 estimate D2E/DX2 ! ! R6 R(2,5) 1.0783 estimate D2E/DX2 ! ! R7 R(2,9) 1.3688 estimate D2E/DX2 ! ! R8 R(3,6) 1.0783 estimate D2E/DX2 ! ! R9 R(3,8) 1.3875 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.2665 estimate D2E/DX2 ! ! A2 A(4,1,8) 144.8302 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.6533 estimate D2E/DX2 ! ! A4 A(7,1,8) 82.2878 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.6537 estimate D2E/DX2 ! ! A6 A(8,1,9) 95.5169 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.5845 estimate D2E/DX2 ! ! A8 A(3,2,9) 113.6899 estimate D2E/DX2 ! ! A9 A(5,2,9) 113.7107 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.5845 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.7963 estimate D2E/DX2 ! ! A12 A(6,3,8) 116.6192 estimate D2E/DX2 ! ! A13 A(1,8,3) 102.4373 estimate D2E/DX2 ! ! A14 A(1,9,2) 102.0252 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 101.2081 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -144.2936 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -35.152 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -119.3882 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 119.4059 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 35.6445 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.001 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9993 estimate D2E/DX2 ! ! D9 D(9,2,3,6) -178.4781 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 1.5222 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -26.218 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 155.0065 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 23.5859 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -156.4138 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147090 -0.069788 0.630494 2 6 0 0.987742 -0.664302 0.000028 3 6 0 0.987742 0.664303 0.000021 4 1 0 -1.629010 -0.455122 1.540092 5 1 0 1.781656 -1.393947 0.000050 6 1 0 1.781655 1.393948 0.000049 7 1 0 -1.906241 0.274400 -0.085966 8 8 0 -0.309392 1.156942 -0.000027 9 8 0 -0.265234 -1.214251 -0.033308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304006 0.000000 3 C 2.343905 1.328605 0.000000 4 H 1.099136 3.043509 3.236097 0.000000 5 H 3.275425 1.078277 2.206058 3.858207 0.000000 6 H 3.334296 2.206058 1.078276 4.174138 2.787895 7 H 1.099131 3.043632 2.921396 1.803642 4.048625 8 O 1.613741 2.235953 1.387534 2.590774 3.298411 9 O 1.590000 1.368760 2.258323 2.216247 2.055033 6 7 8 9 6 H 0.000000 7 H 3.855044 0.000000 8 O 2.104436 1.826525 0.000000 9 O 3.315655 2.216249 2.371838 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.227372 -0.160362 0.243817 2 6 0 -0.863396 0.791753 0.068858 3 6 0 -1.083807 -0.518300 0.088169 4 1 0 1.946825 0.120916 1.025719 5 1 0 -1.507265 1.642369 0.225589 6 1 0 -1.969763 -1.106596 0.266125 7 1 0 1.751090 -0.610148 -0.611461 8 8 0 0.084217 -1.218355 -0.178089 9 8 0 0.428045 1.127719 -0.235791 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3384472 7.9266949 4.3283906 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 172.2401651525 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.26D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.032728582 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (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) (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 -- -19.18338 -19.17716 -10.31279 -10.22648 -10.22173 Alpha occ. eigenvalues -- -1.06784 -0.99153 -0.75006 -0.66415 -0.58570 Alpha occ. eigenvalues -- -0.52860 -0.49140 -0.43955 -0.42920 -0.38307 Alpha occ. eigenvalues -- -0.36626 -0.33503 -0.31031 -0.19866 Alpha virt. eigenvalues -- -0.01754 0.04437 0.07780 0.11554 0.13727 Alpha virt. eigenvalues -- 0.15807 0.17027 0.18240 0.32108 0.40778 Alpha virt. eigenvalues -- 0.49157 0.51323 0.52882 0.54209 0.59554 Alpha virt. eigenvalues -- 0.61527 0.62978 0.68455 0.74602 0.77304 Alpha virt. eigenvalues -- 0.81887 0.84105 0.87730 0.90191 0.93822 Alpha virt. eigenvalues -- 1.01444 1.03129 1.05600 1.08367 1.13472 Alpha virt. eigenvalues -- 1.13930 1.28760 1.38511 1.40261 1.52592 Alpha virt. eigenvalues -- 1.55087 1.61127 1.64064 1.66580 1.74915 Alpha virt. eigenvalues -- 1.78929 1.85241 1.91941 1.98022 2.00413 Alpha virt. eigenvalues -- 2.11146 2.17491 2.22614 2.29641 2.31079 Alpha virt. eigenvalues -- 2.35007 2.48092 2.51582 2.53749 2.73881 Alpha virt. eigenvalues -- 2.75071 2.81346 2.89615 3.09728 3.79195 Alpha virt. eigenvalues -- 4.03121 4.14377 4.23111 4.34271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882405 -0.066485 -0.058471 0.298028 0.006766 0.006204 2 C -0.066485 4.836120 0.609799 0.004546 0.370645 -0.044831 3 C -0.058471 0.609799 4.875492 0.003242 -0.044704 0.367737 4 H 0.298028 0.004546 0.003242 0.602576 0.000016 0.000157 5 H 0.006766 0.370645 -0.044704 0.000016 0.551018 0.001249 6 H 0.006204 -0.044831 0.367737 0.000157 0.001249 0.549766 7 H 0.362223 0.005039 0.005435 -0.052378 -0.000241 -0.000425 8 O 0.195273 -0.043417 0.220583 -0.006752 0.002834 -0.037319 9 O 0.237008 0.250903 -0.045704 -0.039038 -0.041397 0.002446 7 8 9 1 C 0.362223 0.195273 0.237008 2 C 0.005039 -0.043417 0.250903 3 C 0.005435 0.220583 -0.045704 4 H -0.052378 -0.006752 -0.039038 5 H -0.000241 0.002834 -0.041397 6 H -0.000425 -0.037319 0.002446 7 H 0.553016 -0.047395 -0.017874 8 O -0.047395 8.253597 -0.043750 9 O -0.017874 -0.043750 8.176110 Mulliken charges: 1 1 C 0.137050 2 C 0.077681 3 C 0.066592 4 H 0.189603 5 H 0.153813 6 H 0.155016 7 H 0.192601 8 O -0.493654 9 O -0.478702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.519254 2 C 0.231495 3 C 0.221608 8 O -0.493654 9 O -0.478702 Electronic spatial extent (au): = 310.3910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2880 Y= 0.0318 Z= 1.2657 Tot= 1.2985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4005 YY= -31.0089 ZZ= -29.5184 XY= -1.1477 XZ= 0.6840 YZ= 0.4955 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2421 YY= -3.3663 ZZ= -1.8758 XY= -1.1477 XZ= 0.6840 YZ= 0.4955 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4268 YYY= 2.4583 ZZZ= -1.5421 XYY= -4.9536 XXY= -2.0286 XXZ= 2.6884 XZZ= 3.4708 YZZ= -0.4109 YYZ= 0.5719 XYZ= 0.7421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.0205 YYYY= -162.7246 ZZZZ= -38.5037 XXXY= 3.2246 XXXZ= 0.7615 YYYX= -3.1294 YYYZ= 0.7605 ZZZX= 0.8911 ZZZY= 0.3848 XXYY= -50.3806 XXZZ= -36.6025 YYZZ= -33.6157 XXYZ= 1.4054 YYXZ= -0.8192 ZZXY= 0.3053 N-N= 1.722401651525D+02 E-N=-9.694645868200D+02 KE= 2.644805803832D+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 0.018475617 -0.000465861 -0.128816566 2 6 0.009393919 -0.004356695 -0.009321399 3 6 0.002136891 0.001974910 0.001210149 4 1 0.025651450 0.019203969 0.019765767 5 1 0.005360211 0.002080460 -0.002224896 6 1 0.003157151 -0.000395360 0.000576212 7 1 -0.014590161 -0.029559977 0.010007568 8 8 -0.004758089 -0.019910771 0.062943350 9 8 -0.044826990 0.031429326 0.045859815 ------------------------------------------------------------------- Cartesian Forces: Max 0.128816566 RMS 0.032927195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053607214 RMS 0.018654895 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01013 0.02355 0.02609 0.02856 0.05023 Eigenvalues --- 0.08565 0.11156 0.12403 0.15996 0.16000 Eigenvalues --- 0.21251 0.22281 0.22905 0.24017 0.33778 Eigenvalues --- 0.33778 0.36203 0.36203 0.44624 0.49144 Eigenvalues --- 0.56587 RFO step: Lambda=-6.80433572D-02 EMin= 1.01261302D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.07010042 RMS(Int)= 0.00782795 Iteration 2 RMS(Cart)= 0.00537412 RMS(Int)= 0.00488243 Iteration 3 RMS(Cart)= 0.00004735 RMS(Int)= 0.00488220 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00488220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07707 -0.00162 0.00000 -0.00261 -0.00261 2.07445 R2 2.07706 -0.00570 0.00000 -0.00918 -0.00918 2.06788 R3 3.04953 -0.03655 0.00000 -0.08208 -0.08031 2.96922 R4 3.00466 -0.05361 0.00000 -0.11125 -0.11002 2.89465 R5 2.51070 -0.00061 0.00000 -0.00027 -0.00223 2.50847 R6 2.03765 0.00254 0.00000 0.00386 0.00386 2.04150 R7 2.58658 0.01463 0.00000 0.01498 0.01447 2.60105 R8 2.03765 0.00206 0.00000 0.00312 0.00312 2.04077 R9 2.62206 0.00176 0.00000 0.00393 0.00296 2.62502 A1 1.92451 -0.00258 0.00000 0.01318 0.02361 1.94812 A2 2.52776 -0.04896 0.00000 -0.17941 -0.18026 2.34750 A3 1.91381 0.00077 0.00000 -0.01955 -0.03393 1.87988 A4 1.43619 0.03847 0.00000 0.17674 0.18184 1.61804 A5 1.91382 0.00035 0.00000 -0.00097 -0.00668 1.90714 A6 1.66708 0.02287 0.00000 0.06379 0.05735 1.72444 A7 2.31404 -0.00312 0.00000 -0.01251 -0.01158 2.30246 A8 1.98426 -0.00361 0.00000 -0.00328 -0.00623 1.97803 A9 1.98463 0.00701 0.00000 0.01687 0.01777 2.00240 A10 2.31404 0.00099 0.00000 -0.00483 -0.00328 2.31076 A11 1.93376 -0.00693 0.00000 -0.00452 -0.00763 1.92613 A12 2.03539 0.00594 0.00000 0.00934 0.01088 2.04627 A13 1.78787 0.00436 0.00000 0.01606 0.01764 1.80551 A14 1.78068 0.00418 0.00000 0.02776 0.02795 1.80863 D1 1.76642 -0.01348 0.00000 -0.11110 -0.09491 1.67151 D2 -2.51840 0.01509 0.00000 0.08813 0.07627 -2.44213 D3 -0.61352 0.01507 0.00000 0.08990 0.09088 -0.52264 D4 -2.08372 0.02485 0.00000 0.10534 0.10771 -1.97601 D5 2.08403 0.02733 0.00000 0.10204 0.10390 2.18793 D6 0.62211 -0.02157 0.00000 -0.10810 -0.10994 0.51218 D7 -0.00002 0.00218 0.00000 0.00735 0.00767 0.00765 D8 3.14158 0.00497 0.00000 0.01675 0.01576 -3.12584 D9 -3.11503 -0.01208 0.00000 -0.04793 -0.04695 3.12120 D10 0.02657 -0.00928 0.00000 -0.03853 -0.03886 -0.01229 D11 -0.45759 0.02456 0.00000 0.10864 0.10810 -0.34949 D12 2.70537 0.01322 0.00000 0.06459 0.06376 2.76913 D13 0.41165 -0.01328 0.00000 -0.05580 -0.05320 0.35846 D14 -2.72994 -0.01097 0.00000 -0.04806 -0.04648 -2.77641 Item Value Threshold Converged? Maximum Force 0.053607 0.000450 NO RMS Force 0.018655 0.000300 NO Maximum Displacement 0.216716 0.001800 NO RMS Displacement 0.070141 0.001200 NO Predicted change in Energy=-3.545550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153749 -0.054333 0.563704 2 6 0 0.974608 -0.662566 -0.014636 3 6 0 0.992564 0.664157 0.024545 4 1 0 -1.528941 -0.374205 1.544508 5 1 0 1.768589 -1.394930 -0.032622 6 1 0 1.799857 1.381218 0.043229 7 1 0 -1.971922 0.159719 -0.130710 8 8 0 -0.303021 1.164355 0.053937 9 8 0 -0.296156 -1.191233 -0.000520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287865 0.000000 3 C 2.326710 1.327423 0.000000 4 H 1.097754 2.963417 3.121934 0.000000 5 H 3.269994 1.080317 2.201209 3.795118 0.000000 6 H 3.324979 2.204867 1.079929 4.051697 2.777360 7 H 1.094275 3.061317 3.011103 1.813191 4.051910 8 O 1.571241 2.230399 1.389102 2.468167 3.293782 9 O 1.531782 1.376418 2.259181 2.138787 2.075016 6 7 8 9 6 H 0.000000 7 H 3.968455 0.000000 8 O 2.114058 1.956686 0.000000 9 O 3.318537 2.156435 2.356228 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.199562 -0.211506 0.195349 2 6 0 -0.833687 0.825793 0.039664 3 6 0 -1.109134 -0.472359 0.071023 4 1 0 1.806792 -0.016270 1.088779 5 1 0 -1.454296 1.698901 0.179703 6 1 0 -2.025740 -1.018408 0.238093 7 1 0 1.814738 -0.548809 -0.644426 8 8 0 0.042584 -1.216295 -0.151929 9 8 0 0.497173 1.095423 -0.185366 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4995970 8.0763319 4.3664136 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 173.4613232832 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.25D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.003887 0.007785 0.020637 Ang= -2.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.070989696 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0097 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 0.032632067 -0.000931369 -0.097446241 2 6 0.007874073 -0.006790644 -0.002390746 3 6 -0.002951112 -0.000314977 0.002078215 4 1 0.018339444 0.020698266 0.012586771 5 1 0.001992291 0.001616969 -0.002401852 6 1 0.000437212 -0.000535092 -0.001012921 7 1 -0.006714325 -0.015332733 0.008340488 8 8 -0.020420883 -0.023480635 0.051343633 9 8 -0.031188768 0.025070215 0.028902654 ------------------------------------------------------------------- Cartesian Forces: Max 0.097446241 RMS 0.025831620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045272845 RMS 0.014849378 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.83D-02 DEPred=-3.55D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 5.0454D-01 1.2499D+00 Trust test= 1.08D+00 RLast= 4.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00911 0.02291 0.02585 0.02852 0.04996 Eigenvalues --- 0.08195 0.10093 0.12017 0.15958 0.16007 Eigenvalues --- 0.19363 0.22173 0.23009 0.27117 0.33778 Eigenvalues --- 0.33805 0.36203 0.36295 0.44904 0.49648 Eigenvalues --- 0.56769 RFO step: Lambda=-3.11813105D-02 EMin= 9.11270306D-03 Quartic linear search produced a step of 1.51468. Iteration 1 RMS(Cart)= 0.10019749 RMS(Int)= 0.06302651 Iteration 2 RMS(Cart)= 0.07338857 RMS(Int)= 0.01635294 Iteration 3 RMS(Cart)= 0.00452450 RMS(Int)= 0.01554486 Iteration 4 RMS(Cart)= 0.00004877 RMS(Int)= 0.01554479 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.01554479 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01554479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07445 -0.00105 -0.00395 -0.00235 -0.00630 2.06815 R2 2.06788 -0.00327 -0.01390 -0.00544 -0.01934 2.04854 R3 2.96922 -0.04527 -0.12165 -0.27401 -0.38842 2.58079 R4 2.89465 -0.03931 -0.16664 -0.13826 -0.29742 2.59723 R5 2.50847 0.00042 -0.00338 0.00692 -0.00552 2.50294 R6 2.04150 0.00041 0.00584 -0.00404 0.00180 2.04330 R7 2.60105 0.00541 0.02192 -0.00312 0.01450 2.61555 R8 2.04077 -0.00005 0.00473 -0.00557 -0.00084 2.03993 R9 2.62502 -0.00002 0.00449 0.00214 0.00504 2.63006 A1 1.94812 0.00313 0.03576 -0.00672 0.05471 2.00284 A2 2.34750 -0.04092 -0.27304 -0.21965 -0.49445 1.85305 A3 1.87988 -0.00096 -0.05140 0.09514 0.02562 1.90550 A4 1.61804 0.02117 0.27543 -0.01258 0.25650 1.87454 A5 1.90714 0.00069 -0.01011 0.04444 -0.00813 1.89901 A6 1.72444 0.02292 0.08687 0.12717 0.20372 1.92816 A7 2.30246 0.00083 -0.01754 0.02441 0.01392 2.31638 A8 1.97803 -0.00723 -0.00944 -0.05257 -0.07798 1.90005 A9 2.00240 0.00622 0.02692 0.02885 0.06236 2.06476 A10 2.31076 0.00040 -0.00496 -0.00421 -0.00271 2.30805 A11 1.92613 -0.00233 -0.01155 0.02000 -0.00448 1.92166 A12 2.04627 0.00193 0.01648 -0.01571 0.00719 2.05346 A13 1.80551 -0.00113 0.02671 -0.04525 -0.01745 1.78806 A14 1.80863 -0.00147 0.04234 -0.04563 -0.00096 1.80767 D1 1.67151 0.00199 -0.14375 0.12716 0.01752 1.68903 D2 -2.44213 0.00302 0.11552 -0.05868 -0.00151 -2.44364 D3 -0.52264 0.01001 0.13765 -0.00220 0.14776 -0.37488 D4 -1.97601 0.02228 0.16314 0.14233 0.29988 -1.67613 D5 2.18793 0.01866 0.15738 0.06680 0.22128 2.40921 D6 0.51218 -0.01269 -0.16652 0.02501 -0.15674 0.35544 D7 0.00765 0.00194 0.01162 0.00451 0.01423 0.02188 D8 -3.12584 0.00318 0.02388 -0.00805 0.01341 -3.11243 D9 3.12120 -0.00661 -0.07112 0.03752 -0.02886 3.09234 D10 -0.01229 -0.00537 -0.05886 0.02496 -0.02968 -0.04197 D11 -0.34949 0.01770 0.16374 0.01002 0.16456 -0.18493 D12 2.76913 0.01065 0.09658 0.03726 0.12819 2.89733 D13 0.35846 -0.00846 -0.08058 -0.03083 -0.10761 0.25084 D14 -2.77641 -0.00742 -0.07039 -0.04129 -0.10825 -2.88467 Item Value Threshold Converged? Maximum Force 0.045273 0.000450 NO RMS Force 0.014849 0.000300 NO Maximum Displacement 0.549912 0.001800 NO RMS Displacement 0.166937 0.001200 NO Predicted change in Energy=-6.021128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083785 -0.051424 0.409869 2 6 0 0.941754 -0.686639 -0.027336 3 6 0 0.930964 0.631647 0.100365 4 1 0 -1.237940 -0.096227 1.492452 5 1 0 1.742076 -1.410901 -0.091138 6 1 0 1.724109 1.361485 0.159889 7 1 0 -1.994084 0.000384 -0.176485 8 8 0 -0.379576 1.094494 0.173031 9 8 0 -0.361688 -1.150637 0.010786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.167361 0.000000 3 C 2.149788 1.324501 0.000000 4 H 1.094420 2.722023 2.678031 0.000000 5 H 3.175638 1.081268 2.206032 3.621687 0.000000 6 H 3.153263 2.200442 1.079484 3.560109 2.783785 7 H 1.084039 3.018839 3.005169 1.834785 3.994734 8 O 1.365697 2.226768 1.391770 1.973696 3.293660 9 O 1.374395 1.384091 2.203522 2.018646 2.122251 6 7 8 9 6 H 0.000000 7 H 3.973751 0.000000 8 O 2.120601 1.981381 0.000000 9 O 3.268568 2.006150 2.251057 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.072828 0.154794 0.112203 2 6 0 -1.061180 0.518655 0.006990 3 6 0 -0.856500 -0.789767 0.028016 4 1 0 1.376200 0.157360 1.163732 5 1 0 -1.951421 1.123599 0.110198 6 1 0 -1.528170 -1.627683 0.137751 7 1 0 1.886365 0.268211 -0.595210 8 8 0 0.500399 -1.064048 -0.115569 9 8 0 0.160368 1.161101 -0.096897 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3344108 8.8137582 4.7256658 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 180.8522879802 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.14D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985586 -0.016814 0.019777 -0.167173 Ang= -19.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.103278040 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0076 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 -0.042483960 -0.000832647 0.015342720 2 6 0.005570567 -0.005400485 0.006337607 3 6 0.009837518 0.013217866 0.001054133 4 1 -0.011079966 -0.006124806 0.008639757 5 1 -0.002314974 0.001056086 -0.001920034 6 1 -0.000964840 0.000263774 -0.002550811 7 1 -0.012232271 -0.002983607 0.004047171 8 8 0.034409988 0.031874246 -0.014208414 9 8 0.019257937 -0.031070426 -0.016742131 ------------------------------------------------------------------- Cartesian Forces: Max 0.042483960 RMS 0.015939557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050180621 RMS 0.012223405 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.23D-02 DEPred=-6.02D-02 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-01 DXNew= 8.4853D-01 2.7830D+00 Trust test= 5.36D-01 RLast= 9.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00683 0.02212 0.02598 0.02851 0.08158 Eigenvalues --- 0.09704 0.10934 0.12757 0.15973 0.16063 Eigenvalues --- 0.22306 0.23184 0.24722 0.28265 0.33792 Eigenvalues --- 0.34100 0.36206 0.36286 0.45089 0.50117 Eigenvalues --- 0.56762 RFO step: Lambda=-9.92160172D-03 EMin= 6.83360678D-03 Quartic linear search produced a step of -0.22754. Iteration 1 RMS(Cart)= 0.05229390 RMS(Int)= 0.00302180 Iteration 2 RMS(Cart)= 0.00127915 RMS(Int)= 0.00262445 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00262444 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00262444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06815 0.01036 0.00143 0.02188 0.02332 2.09147 R2 2.04854 0.00794 0.00440 0.01511 0.01951 2.06804 R3 2.58079 0.05018 0.08838 0.06130 0.14881 2.72960 R4 2.59723 0.03737 0.06767 0.05517 0.12185 2.71908 R5 2.50294 0.01165 0.00126 0.01562 0.01802 2.52096 R6 2.04330 -0.00231 -0.00041 -0.00568 -0.00609 2.03721 R7 2.61555 0.01024 -0.00330 0.01384 0.01146 2.62701 R8 2.03993 -0.00067 0.00019 -0.00282 -0.00263 2.03730 R9 2.63006 0.00311 -0.00115 0.00575 0.00453 2.63460 A1 2.00284 -0.00996 -0.01245 -0.04378 -0.05903 1.94381 A2 1.85305 0.01236 0.11251 -0.10066 0.01052 1.86357 A3 1.90550 0.00198 -0.00583 -0.00265 -0.01004 1.89546 A4 1.87454 0.01080 -0.05836 0.12567 0.06968 1.94422 A5 1.89901 0.00551 0.00185 0.03954 0.05015 1.94916 A6 1.92816 -0.02179 -0.04635 -0.01986 -0.06458 1.86358 A7 2.31638 -0.00353 -0.00317 -0.00215 -0.00825 2.30813 A8 1.90005 0.00936 0.01774 0.01247 0.03048 1.93053 A9 2.06476 -0.00553 -0.01419 -0.00402 -0.02120 2.04356 A10 2.30805 0.00052 0.00062 0.00034 0.00013 2.30818 A11 1.92166 0.00027 0.00102 0.00683 0.00892 1.93058 A12 2.05346 -0.00078 -0.00164 -0.00695 -0.00939 2.04407 A13 1.78806 0.00840 0.00397 0.01515 0.01870 1.80676 A14 1.80767 0.00293 0.00022 0.00249 0.00239 1.81005 D1 1.68903 -0.00136 -0.00399 -0.02004 -0.02458 1.66445 D2 -2.44364 -0.00022 0.00034 -0.05937 -0.04935 -2.49299 D3 -0.37488 0.00066 -0.03362 0.05200 0.01422 -0.36066 D4 -1.67613 -0.00459 -0.06823 0.11277 0.04537 -1.63076 D5 2.40921 0.00284 -0.05035 0.14272 0.09296 2.50217 D6 0.35544 -0.00095 0.03566 -0.02217 0.01751 0.37294 D7 0.02188 -0.00098 -0.00324 -0.01800 -0.02063 0.00125 D8 -3.11243 -0.00320 -0.00305 -0.05549 -0.05832 3.11243 D9 3.09234 0.00429 0.00657 0.09403 0.10051 -3.09034 D10 -0.04197 0.00207 0.00675 0.05655 0.06282 0.02084 D11 -0.18493 -0.00543 -0.03744 -0.02645 -0.06225 -0.24717 D12 2.89733 -0.00105 -0.02917 0.06698 0.03867 2.93599 D13 0.25084 0.00117 0.02449 -0.06216 -0.03687 0.21398 D14 -2.88467 -0.00070 0.02463 -0.09351 -0.06824 -2.95291 Item Value Threshold Converged? Maximum Force 0.050181 0.000450 NO RMS Force 0.012223 0.000300 NO Maximum Displacement 0.168651 0.001800 NO RMS Displacement 0.052134 0.001200 NO Predicted change in Energy=-9.747430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131341 -0.051995 0.399213 2 6 0 0.965032 -0.687417 0.008834 3 6 0 0.967279 0.642900 0.108366 4 1 0 -1.288677 -0.126456 1.492198 5 1 0 1.760854 -1.408549 -0.085071 6 1 0 1.765492 1.367444 0.121625 7 1 0 -2.083330 -0.003063 -0.138329 8 8 0 -0.336516 1.132542 0.172192 9 8 0 -0.336963 -1.173225 -0.027595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.225070 0.000000 3 C 2.229726 1.334037 0.000000 4 H 1.106758 2.755767 2.756127 0.000000 5 H 3.231032 1.078046 2.208081 3.664858 0.000000 6 H 3.237824 2.208147 1.078093 3.665809 2.783682 7 H 1.094362 3.127700 3.127993 1.818053 4.093407 8 O 1.444442 2.243426 1.394168 2.057693 3.304889 9 O 1.438875 1.390153 2.240054 2.076357 2.111757 6 7 8 9 6 H 0.000000 7 H 4.093811 0.000000 8 O 2.115697 2.106508 0.000000 9 O 3.301148 2.105075 2.314406 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.142875 0.010553 0.108175 2 6 0 -0.983656 0.661783 0.039614 3 6 0 -0.978254 -0.672198 0.028553 4 1 0 1.437488 -0.004128 1.174900 5 1 0 -1.782270 1.382809 0.106843 6 1 0 -1.771073 -1.400746 0.082769 7 1 0 2.019027 0.012451 -0.547556 8 8 0 0.321307 -1.156620 -0.113510 9 8 0 0.305072 1.157718 -0.120866 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9017472 8.4610387 4.5170507 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9576007062 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.26D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997535 0.001333 -0.001791 0.070128 Ang= 8.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109621078 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0091 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 0.014696263 0.002513713 0.007568048 2 6 -0.001418258 0.004974394 -0.000257531 3 6 -0.004509272 -0.003681048 0.001419625 4 1 -0.002991943 -0.002023851 -0.002338177 5 1 0.000011248 -0.000413191 -0.000769673 6 1 -0.000136746 0.000569666 -0.000139266 7 1 0.004071517 -0.000298322 -0.002413022 8 8 -0.002787638 -0.006706440 -0.003909871 9 8 -0.006935171 0.005065079 0.000839868 ------------------------------------------------------------------- Cartesian Forces: Max 0.014696263 RMS 0.004417627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008941066 RMS 0.002908517 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.34D-03 DEPred=-9.75D-03 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 1.4270D+00 9.4465D-01 Trust test= 6.51D-01 RLast= 3.15D-01 DXMaxT set to 9.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00730 0.02250 0.02554 0.02848 0.07959 Eigenvalues --- 0.09919 0.10738 0.12611 0.15986 0.16071 Eigenvalues --- 0.22330 0.23200 0.26087 0.32287 0.33778 Eigenvalues --- 0.36145 0.36248 0.36532 0.45397 0.51022 Eigenvalues --- 0.57351 RFO step: Lambda=-1.39968264D-03 EMin= 7.30013424D-03 Quartic linear search produced a step of -0.20153. Iteration 1 RMS(Cart)= 0.03915436 RMS(Int)= 0.00164264 Iteration 2 RMS(Cart)= 0.00155750 RMS(Int)= 0.00044147 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00044146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09147 -0.00175 -0.00470 0.00031 -0.00438 2.08709 R2 2.06804 -0.00237 -0.00393 -0.00170 -0.00563 2.06241 R3 2.72960 -0.00821 -0.02999 0.01394 -0.01588 2.71372 R4 2.71908 -0.00894 -0.02456 0.00265 -0.02184 2.69724 R5 2.52096 -0.00414 -0.00363 -0.00322 -0.00700 2.51397 R6 2.03721 0.00035 0.00123 -0.00017 0.00105 2.03827 R7 2.62701 -0.00137 -0.00231 0.00055 -0.00185 2.62516 R8 2.03730 0.00028 0.00053 0.00039 0.00092 2.03822 R9 2.63460 -0.00460 -0.00091 -0.00807 -0.00900 2.62560 A1 1.94381 0.00039 0.01190 -0.00889 0.00339 1.94720 A2 1.86357 0.00405 -0.00212 0.06638 0.06377 1.92734 A3 1.89546 0.00066 0.00202 0.01592 0.01665 1.91211 A4 1.94422 -0.00335 -0.01404 -0.03022 -0.04503 1.89919 A5 1.94916 -0.00446 -0.01011 -0.03576 -0.04662 1.90254 A6 1.86358 0.00325 0.01301 -0.00187 0.01024 1.87381 A7 2.30813 0.00064 0.00166 -0.00095 0.00102 2.30915 A8 1.93053 -0.00067 -0.00614 0.00836 0.00216 1.93268 A9 2.04356 0.00001 0.00427 -0.00682 -0.00224 2.04131 A10 2.30818 0.00060 -0.00003 0.00349 0.00357 2.31175 A11 1.93058 -0.00024 -0.00180 -0.00142 -0.00339 1.92718 A12 2.04407 -0.00040 0.00189 -0.00255 -0.00055 2.04352 A13 1.80676 -0.00130 -0.00377 0.00448 0.00100 1.80775 A14 1.81005 -0.00216 -0.00048 0.00226 0.00160 1.81165 D1 1.66445 0.00118 0.00495 0.06523 0.07152 1.73597 D2 -2.49299 0.00228 0.00995 0.07924 0.08855 -2.40444 D3 -0.36066 -0.00311 -0.00287 0.01578 0.01295 -0.34771 D4 -1.63076 -0.00413 -0.00914 -0.11831 -0.12754 -1.75830 D5 2.50217 -0.00213 -0.01873 -0.09446 -0.11251 2.38965 D6 0.37294 0.00257 -0.00353 -0.03435 -0.03785 0.33510 D7 0.00125 0.00000 0.00416 0.00451 0.00875 0.01000 D8 3.11243 -0.00127 0.01175 -0.01591 -0.00424 3.10820 D9 -3.09034 0.00073 -0.02026 -0.01026 -0.03056 -3.12089 D10 0.02084 -0.00055 -0.01266 -0.03067 -0.04354 -0.02269 D11 -0.24717 -0.00076 0.01255 0.03798 0.05050 -0.19667 D12 2.93599 -0.00019 -0.00779 0.02560 0.01781 2.95380 D13 0.21398 0.00159 0.00743 0.00855 0.01615 0.23013 D14 -2.95291 0.00055 0.01375 -0.00831 0.00549 -2.94742 Item Value Threshold Converged? Maximum Force 0.008941 0.000450 NO RMS Force 0.002909 0.000300 NO Maximum Displacement 0.126482 0.001800 NO RMS Displacement 0.039225 0.001200 NO Predicted change in Energy=-8.972123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117028 -0.049017 0.431402 2 6 0 0.961250 -0.682794 -0.006847 3 6 0 0.967081 0.642898 0.104058 4 1 0 -1.355609 -0.135825 1.506264 5 1 0 1.754102 -1.405406 -0.119114 6 1 0 1.763843 1.369877 0.105225 7 1 0 -2.021376 -0.002701 -0.177795 8 8 0 -0.332241 1.128236 0.185651 9 8 0 -0.338195 -1.173085 0.022589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.216523 0.000000 3 C 2.220228 1.330335 0.000000 4 H 1.104438 2.820730 2.822672 0.000000 5 H 3.222770 1.078604 2.205619 3.731486 0.000000 6 H 3.227858 2.206847 1.078578 3.736446 2.784352 7 H 1.091381 3.063952 3.070361 1.815770 4.028059 8 O 1.436039 2.233832 1.389406 2.095030 3.296217 9 O 1.427318 1.389176 2.237896 2.076615 2.109920 6 7 8 9 6 H 0.000000 7 H 4.036329 0.000000 8 O 2.111499 2.065015 0.000000 9 O 3.300310 2.059866 2.307098 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.134827 -0.036353 0.104408 2 6 0 -0.955273 0.697168 0.024390 3 6 0 -1.002887 -0.632252 0.037359 4 1 0 1.529470 -0.042483 1.135914 5 1 0 -1.723736 1.451739 0.083325 6 1 0 -1.822105 -1.330809 0.102380 7 1 0 1.938985 -0.063745 -0.632946 8 8 0 0.272195 -1.164431 -0.108932 9 8 0 0.354977 1.141170 -0.101769 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9664383 8.5187085 4.5431576 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.5555053813 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.000619 -0.004225 0.020048 Ang= 2.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110274105 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0088 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 0.000324604 0.002534690 -0.005339617 2 6 0.001825344 -0.000890118 0.002081737 3 6 -0.000066521 -0.000386662 -0.000837170 4 1 0.000995277 0.001447515 -0.000500955 5 1 -0.000124761 -0.000063142 -0.000423931 6 1 -0.000101998 0.000018797 -0.000744265 7 1 -0.002099928 0.000226846 0.001327671 8 8 -0.002214021 -0.004064550 0.004233870 9 8 0.001462005 0.001176624 0.000202661 ------------------------------------------------------------------- Cartesian Forces: Max 0.005339617 RMS 0.001901168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004489996 RMS 0.001238716 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -6.53D-04 DEPred=-8.97D-04 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.5887D+00 7.2981D-01 Trust test= 7.28D-01 RLast= 2.43D-01 DXMaxT set to 9.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00674 0.02372 0.02561 0.02849 0.09325 Eigenvalues --- 0.10293 0.11647 0.12576 0.15993 0.16064 Eigenvalues --- 0.22410 0.24609 0.26802 0.32235 0.34060 Eigenvalues --- 0.35926 0.36240 0.36329 0.45533 0.50717 Eigenvalues --- 0.57017 RFO step: Lambda=-1.92315301D-04 EMin= 6.73642319D-03 Quartic linear search produced a step of -0.25651. Iteration 1 RMS(Cart)= 0.00918047 RMS(Int)= 0.00014128 Iteration 2 RMS(Cart)= 0.00009760 RMS(Int)= 0.00010621 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08709 -0.00082 0.00112 -0.00216 -0.00104 2.08605 R2 2.06241 0.00101 0.00145 0.00063 0.00208 2.06449 R3 2.71372 -0.00449 0.00407 -0.01660 -0.01260 2.70112 R4 2.69724 0.00097 0.00560 -0.00440 0.00120 2.69844 R5 2.51397 -0.00054 0.00179 -0.00229 -0.00045 2.51352 R6 2.03827 -0.00001 -0.00027 0.00017 -0.00011 2.03816 R7 2.62516 0.00005 0.00047 0.00013 0.00065 2.62581 R8 2.03822 -0.00006 -0.00024 0.00013 -0.00010 2.03811 R9 2.62560 0.00087 0.00231 -0.00110 0.00120 2.62679 A1 1.94720 -0.00071 -0.00087 -0.00722 -0.00815 1.93904 A2 1.92734 -0.00206 -0.01636 0.00037 -0.01580 1.91154 A3 1.91211 0.00009 -0.00427 0.00253 -0.00143 1.91068 A4 1.89919 0.00127 0.01155 0.00283 0.01448 1.91367 A5 1.90254 0.00211 0.01196 -0.00002 0.01204 1.91458 A6 1.87381 -0.00065 -0.00263 0.00185 -0.00068 1.87314 A7 2.30915 0.00094 -0.00026 0.00329 0.00286 2.31200 A8 1.93268 -0.00159 -0.00055 -0.00459 -0.00521 1.92747 A9 2.04131 0.00065 0.00058 0.00106 0.00146 2.04278 A10 2.31175 -0.00003 -0.00092 0.00076 -0.00015 2.31160 A11 1.92718 0.00012 0.00087 0.00020 0.00108 1.92827 A12 2.04352 -0.00007 0.00014 -0.00111 -0.00098 2.04254 A13 1.80775 0.00145 -0.00026 0.00579 0.00540 1.81315 A14 1.81165 0.00126 -0.00041 0.00271 0.00233 1.81398 D1 1.73597 0.00020 -0.01835 0.02215 0.00353 1.73950 D2 -2.40444 -0.00117 -0.02271 0.01526 -0.00735 -2.41179 D3 -0.34771 0.00165 -0.00332 0.01777 0.01449 -0.33322 D4 -1.75830 0.00179 0.03272 -0.01078 0.02202 -1.73628 D5 2.38965 0.00126 0.02886 -0.00345 0.02532 2.41497 D6 0.33510 -0.00102 0.00971 -0.00781 0.00189 0.33699 D7 0.01000 -0.00014 -0.00224 -0.00568 -0.00796 0.00203 D8 3.10820 0.00022 0.00109 -0.01028 -0.00922 3.09898 D9 -3.12089 0.00052 0.00784 0.02263 0.03040 -3.09050 D10 -0.02269 0.00087 0.01117 0.01804 0.02914 0.00645 D11 -0.19667 0.00034 -0.01295 -0.00504 -0.01797 -0.21464 D12 2.95380 0.00088 -0.00457 0.01843 0.01378 2.96758 D13 0.23013 -0.00119 -0.00414 -0.02145 -0.02573 0.20440 D14 -2.94742 -0.00090 -0.00141 -0.02521 -0.02675 -2.97417 Item Value Threshold Converged? Maximum Force 0.004490 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.023456 0.001800 NO RMS Displacement 0.009174 0.001200 NO Predicted change in Energy=-1.864368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118675 -0.048314 0.423762 2 6 0 0.965816 -0.684924 0.005458 3 6 0 0.967719 0.641294 0.106935 4 1 0 -1.351395 -0.134995 1.499354 5 1 0 1.757556 -1.407044 -0.116839 6 1 0 1.761679 1.371141 0.094097 7 1 0 -2.032098 0.001333 -0.173486 8 8 0 -0.332630 1.123992 0.198064 9 8 0 -0.336142 -1.170301 0.014088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219314 0.000000 3 C 2.220131 1.330096 0.000000 4 H 1.103888 2.811337 2.814204 0.000000 5 H 3.226625 1.078548 2.206718 3.727702 0.000000 6 H 3.227998 2.206503 1.078524 3.732883 2.786184 7 H 1.092479 3.080659 3.080112 1.811169 4.043293 8 O 1.429373 2.235003 1.390039 2.077567 3.297603 9 O 1.427952 1.389519 2.233954 2.075719 2.111105 6 7 8 9 6 H 0.000000 7 H 4.042366 0.000000 8 O 2.111403 2.070412 0.000000 9 O 3.296389 2.069825 2.301661 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.135985 -0.000458 0.099778 2 6 0 -0.979828 0.666170 0.034195 3 6 0 -0.981581 -0.663921 0.031151 4 1 0 1.520327 0.001369 1.134596 5 1 0 -1.773074 1.395319 0.082846 6 1 0 -1.777116 -1.390851 0.074872 7 1 0 1.954526 -0.002510 -0.623753 8 8 0 0.313216 -1.151708 -0.102167 9 8 0 0.315269 1.149949 -0.105247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9537559 8.5543610 4.5466891 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6562680127 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.000206 0.000603 -0.016632 Ang= -1.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110467847 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0088 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 0.000807398 0.000364550 -0.001005549 2 6 0.000133429 0.000024331 -0.000290457 3 6 -0.000116285 0.000247816 0.000471105 4 1 0.000059777 0.000170979 0.000044731 5 1 -0.000178225 -0.000031646 -0.000214244 6 1 -0.000172642 0.000096266 0.000029562 7 1 -0.000471310 -0.000046139 0.000039549 8 8 0.000101829 -0.000769573 0.000218977 9 8 -0.000163970 -0.000056585 0.000706327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005549 RMS 0.000372894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665138 RMS 0.000225019 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.94D-04 DEPred=-1.86D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.5887D+00 2.3494D-01 Trust test= 1.04D+00 RLast= 7.83D-02 DXMaxT set to 9.45D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00650 0.02353 0.02804 0.02919 0.08787 Eigenvalues --- 0.10214 0.11432 0.12603 0.15977 0.15993 Eigenvalues --- 0.22284 0.24024 0.26780 0.31168 0.33757 Eigenvalues --- 0.35360 0.36213 0.36316 0.45681 0.50524 Eigenvalues --- 0.57214 RFO step: Lambda=-2.11661067D-05 EMin= 6.49857074D-03 Quartic linear search produced a step of 0.04295. Iteration 1 RMS(Cart)= 0.00386199 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08605 0.00002 -0.00004 0.00029 0.00025 2.08629 R2 2.06449 0.00037 0.00009 0.00137 0.00146 2.06594 R3 2.70112 -0.00067 -0.00054 -0.00278 -0.00332 2.69780 R4 2.69844 -0.00026 0.00005 -0.00005 0.00000 2.69844 R5 2.51352 0.00015 -0.00002 0.00034 0.00032 2.51384 R6 2.03816 -0.00009 0.00000 -0.00034 -0.00034 2.03782 R7 2.62581 0.00006 0.00003 0.00040 0.00043 2.62624 R8 2.03811 -0.00006 0.00000 -0.00023 -0.00024 2.03788 R9 2.62679 -0.00042 0.00005 -0.00113 -0.00108 2.62572 A1 1.93904 -0.00011 -0.00035 -0.00262 -0.00297 1.93607 A2 1.91154 -0.00039 -0.00068 -0.00227 -0.00295 1.90859 A3 1.91068 0.00000 -0.00006 0.00015 0.00009 1.91076 A4 1.91367 0.00025 0.00062 0.00206 0.00268 1.91635 A5 1.91458 0.00008 0.00052 0.00161 0.00212 1.91670 A6 1.87314 0.00018 -0.00003 0.00120 0.00116 1.87430 A7 2.31200 0.00019 0.00012 0.00103 0.00116 2.31316 A8 1.92747 -0.00006 -0.00022 0.00038 0.00014 1.92761 A9 2.04278 -0.00012 0.00006 -0.00133 -0.00127 2.04150 A10 2.31160 0.00026 -0.00001 0.00154 0.00153 2.31313 A11 1.92827 -0.00013 0.00005 -0.00052 -0.00050 1.92777 A12 2.04254 -0.00013 -0.00004 -0.00136 -0.00141 2.04113 A13 1.81315 0.00022 0.00023 0.00106 0.00129 1.81444 A14 1.81398 -0.00010 0.00010 0.00043 0.00051 1.81449 D1 1.73950 0.00000 0.00015 0.00240 0.00256 1.74205 D2 -2.41179 -0.00023 -0.00032 -0.00099 -0.00131 -2.41310 D3 -0.33322 0.00011 0.00062 0.00278 0.00341 -0.32981 D4 -1.73628 0.00005 0.00095 -0.00707 -0.00612 -1.74241 D5 2.41497 0.00013 0.00109 -0.00494 -0.00385 2.41112 D6 0.33699 -0.00032 0.00008 -0.00901 -0.00894 0.32805 D7 0.00203 0.00003 -0.00034 0.00127 0.00093 0.00296 D8 3.09898 -0.00014 -0.00040 -0.00872 -0.00912 3.08986 D9 -3.09050 -0.00010 0.00131 -0.00085 0.00046 -3.09004 D10 0.00645 -0.00027 0.00125 -0.01084 -0.00959 -0.00314 D11 -0.21464 0.00040 -0.00077 0.01229 0.01152 -0.20312 D12 2.96758 0.00028 0.00059 0.01047 0.01106 2.97864 D13 0.20440 0.00006 -0.00111 0.00473 0.00362 0.20802 D14 -2.97417 -0.00006 -0.00115 -0.00347 -0.00461 -2.97878 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.013276 0.001800 NO RMS Displacement 0.003860 0.001200 NO Predicted change in Energy=-1.092529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118206 -0.048096 0.422726 2 6 0 0.966870 -0.685389 0.005078 3 6 0 0.968404 0.640684 0.110620 4 1 0 -1.354128 -0.130010 1.498127 5 1 0 1.757447 -1.407355 -0.123864 6 1 0 1.760493 1.372323 0.095013 7 1 0 -2.032286 -0.000183 -0.175067 8 8 0 -0.331970 1.122251 0.198648 9 8 0 -0.334795 -1.172040 0.020151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219935 0.000000 3 C 2.219407 1.330267 0.000000 4 H 1.104019 2.815080 2.813058 0.000000 5 H 3.227340 1.078366 2.207269 3.734215 0.000000 6 H 3.226746 2.207284 1.078399 3.731835 2.788284 7 H 1.093249 3.081704 3.081633 1.810064 4.042874 8 O 1.427617 2.234282 1.389470 2.074032 3.296753 9 O 1.427952 1.389745 2.234386 2.075881 2.110353 6 7 8 9 6 H 0.000000 7 H 4.042509 0.000000 8 O 2.109899 2.071375 0.000000 9 O 3.296911 2.071916 2.301226 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.135793 0.001824 0.097207 2 6 0 -0.982246 0.663460 0.031943 3 6 0 -0.979545 -0.666803 0.033587 4 1 0 1.523180 0.000494 1.131028 5 1 0 -1.777212 1.390909 0.073426 6 1 0 -1.771720 -1.397370 0.074523 7 1 0 1.954961 0.003311 -0.626780 8 8 0 0.316132 -1.149875 -0.102380 9 8 0 0.312215 1.151347 -0.101198 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9562581 8.5589294 4.5466364 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6837040039 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000243 -0.000085 -0.001351 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110476468 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0088 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 -0.000078045 0.000070186 0.000033035 2 6 -0.000136867 0.000075629 0.000176974 3 6 0.000056004 -0.000028584 -0.000357221 4 1 -0.000019634 -0.000207221 0.000021418 5 1 -0.000021231 -0.000066198 0.000022395 6 1 -0.000000684 0.000019798 0.000029483 7 1 0.000079873 -0.000035390 -0.000071045 8 8 0.000068670 0.000048742 0.000113433 9 8 0.000051914 0.000123037 0.000031528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357221 RMS 0.000105635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209757 RMS 0.000081248 Search for a local minimum. Step number 7 out of a maximum of 47 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 3 4 5 6 7 DE= -8.62D-06 DEPred=-1.09D-05 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 1.5887D+00 7.7787D-02 Trust test= 7.89D-01 RLast= 2.59D-02 DXMaxT set to 9.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00560 0.02512 0.02831 0.03343 0.08769 Eigenvalues --- 0.10018 0.12142 0.12726 0.15713 0.16005 Eigenvalues --- 0.22161 0.23883 0.27127 0.31390 0.33870 Eigenvalues --- 0.35583 0.36213 0.36333 0.45703 0.50409 Eigenvalues --- 0.57371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.74956669D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82688 0.17312 Iteration 1 RMS(Cart)= 0.00252799 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08629 0.00004 -0.00004 0.00015 0.00011 2.08640 R2 2.06594 -0.00003 -0.00025 0.00042 0.00017 2.06611 R3 2.69780 0.00011 0.00057 -0.00058 -0.00001 2.69779 R4 2.69844 -0.00015 0.00000 -0.00024 -0.00024 2.69820 R5 2.51384 -0.00003 -0.00006 -0.00002 -0.00007 2.51377 R6 2.03782 0.00003 0.00006 -0.00006 0.00000 2.03782 R7 2.62624 -0.00012 -0.00007 -0.00018 -0.00026 2.62598 R8 2.03788 0.00001 0.00004 -0.00006 -0.00001 2.03786 R9 2.62572 0.00003 0.00019 -0.00030 -0.00011 2.62560 A1 1.93607 0.00004 0.00051 -0.00064 -0.00013 1.93595 A2 1.90859 0.00021 0.00051 0.00098 0.00149 1.91008 A3 1.91076 -0.00018 -0.00001 -0.00092 -0.00093 1.90983 A4 1.91635 0.00000 -0.00046 0.00004 -0.00042 1.91593 A5 1.91670 -0.00004 -0.00037 -0.00008 -0.00045 1.91626 A6 1.87430 -0.00003 -0.00020 0.00067 0.00046 1.87476 A7 2.31316 0.00004 -0.00020 0.00063 0.00043 2.31359 A8 1.92761 0.00004 -0.00002 0.00024 0.00022 1.92783 A9 2.04150 -0.00009 0.00022 -0.00092 -0.00070 2.04080 A10 2.31313 0.00005 -0.00026 0.00065 0.00039 2.31352 A11 1.92777 -0.00005 0.00009 0.00000 0.00008 1.92785 A12 2.04113 0.00001 0.00024 -0.00056 -0.00031 2.04082 A13 1.81444 0.00000 -0.00022 0.00114 0.00091 1.81534 A14 1.81449 0.00006 -0.00009 0.00066 0.00057 1.81506 D1 1.74205 -0.00006 -0.00044 0.00689 0.00645 1.74850 D2 -2.41310 0.00013 0.00023 0.00675 0.00698 -2.40612 D3 -0.32981 0.00006 -0.00059 0.00706 0.00647 -0.32333 D4 -1.74241 -0.00011 0.00106 -0.00723 -0.00617 -1.74858 D5 2.41112 -0.00003 0.00067 -0.00579 -0.00512 2.40600 D6 0.32805 0.00002 0.00155 -0.00618 -0.00463 0.32342 D7 0.00296 -0.00006 -0.00016 -0.00159 -0.00175 0.00121 D8 3.08986 0.00006 0.00158 0.00044 0.00202 3.09189 D9 -3.09004 0.00001 -0.00008 -0.00033 -0.00041 -3.09045 D10 -0.00314 0.00013 0.00166 0.00171 0.00336 0.00023 D11 -0.20312 -0.00010 -0.00199 0.00284 0.00084 -0.20228 D12 2.97864 -0.00005 -0.00191 0.00384 0.00192 2.98056 D13 0.20802 -0.00012 -0.00063 -0.00542 -0.00605 0.20197 D14 -2.97878 -0.00002 0.00080 -0.00370 -0.00291 -2.98169 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.007415 0.001800 NO RMS Displacement 0.002528 0.001200 NO Predicted change in Energy=-1.829401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118172 -0.047950 0.423589 2 6 0 0.967121 -0.685192 0.005405 3 6 0 0.968824 0.640980 0.109186 4 1 0 -1.358042 -0.131964 1.498014 5 1 0 1.757104 -1.407613 -0.124629 6 1 0 1.760657 1.372848 0.091990 7 1 0 -2.030209 0.000656 -0.177420 8 8 0 -0.331150 1.122443 0.202572 9 8 0 -0.334304 -1.172025 0.022726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220225 0.000000 3 C 2.220140 1.330228 0.000000 4 H 1.104077 2.817858 2.817905 0.000000 5 H 3.227450 1.078366 2.207440 3.736895 0.000000 6 H 3.227427 2.207426 1.078391 3.737331 2.788889 7 H 1.093337 3.080227 3.079992 1.810103 4.041008 8 O 1.427611 2.234262 1.389409 2.075142 3.296824 9 O 1.427824 1.389609 2.234414 2.075148 2.109788 6 7 8 9 6 H 0.000000 7 H 4.040564 0.000000 8 O 2.109642 2.071136 0.000000 9 O 3.296975 2.071552 2.301508 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.136160 -0.000066 0.095551 2 6 0 -0.981140 0.665087 0.032222 3 6 0 -0.981075 -0.665141 0.032164 4 1 0 1.528526 0.000149 1.127556 5 1 0 -1.774410 1.394398 0.073485 6 1 0 -1.774395 -1.394491 0.072406 7 1 0 1.952001 -0.000395 -0.632314 8 8 0 0.314013 -1.150688 -0.099939 9 8 0 0.314063 1.150820 -0.100156 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9555497 8.5597243 4.5452926 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6804749097 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 -0.000234 0.000858 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110478581 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0088 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 -0.000249443 -0.000077268 0.000067590 2 6 -0.000055840 0.000032050 -0.000045938 3 6 0.000040467 -0.000074273 -0.000067069 4 1 0.000000811 0.000013457 -0.000024251 5 1 0.000018705 -0.000014893 -0.000006315 6 1 0.000011007 0.000002306 0.000039189 7 1 0.000031407 -0.000027381 -0.000010884 8 8 0.000080646 0.000081318 0.000003974 9 8 0.000122240 0.000064684 0.000043704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249443 RMS 0.000069318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130864 RMS 0.000040761 Search for a local minimum. Step number 8 out of a maximum of 47 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 3 4 5 6 7 8 DE= -2.11D-06 DEPred=-1.83D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.5887D+00 5.1274D-02 Trust test= 1.16D+00 RLast= 1.71D-02 DXMaxT set to 9.45D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00364 0.02547 0.02794 0.03590 0.08988 Eigenvalues --- 0.10412 0.12220 0.13530 0.15753 0.16022 Eigenvalues --- 0.22314 0.23733 0.27171 0.32621 0.33883 Eigenvalues --- 0.35198 0.36207 0.36310 0.45891 0.50447 Eigenvalues --- 0.57312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.47642917D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23719 -0.20394 -0.03325 Iteration 1 RMS(Cart)= 0.00184688 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08640 -0.00002 0.00003 -0.00011 -0.00008 2.08632 R2 2.06611 -0.00002 0.00009 -0.00002 0.00007 2.06618 R3 2.69779 0.00013 -0.00011 0.00043 0.00032 2.69811 R4 2.69820 0.00003 -0.00006 0.00040 0.00035 2.69854 R5 2.51377 -0.00006 -0.00001 -0.00017 -0.00018 2.51359 R6 2.03782 0.00002 -0.00001 0.00006 0.00005 2.03787 R7 2.62598 -0.00005 -0.00005 -0.00017 -0.00022 2.62576 R8 2.03786 0.00001 -0.00001 0.00001 0.00000 2.03786 R9 2.62560 0.00005 -0.00006 0.00009 0.00003 2.62563 A1 1.93595 0.00001 -0.00013 0.00001 -0.00012 1.93583 A2 1.91008 0.00001 0.00026 0.00012 0.00037 1.91046 A3 1.90983 0.00003 -0.00022 0.00049 0.00028 1.91011 A4 1.91593 0.00005 -0.00001 -0.00015 -0.00016 1.91577 A5 1.91626 0.00000 -0.00004 -0.00020 -0.00023 1.91602 A6 1.87476 -0.00011 0.00015 -0.00028 -0.00014 1.87462 A7 2.31359 0.00000 0.00014 0.00007 0.00022 2.31381 A8 1.92783 0.00000 0.00006 0.00000 0.00005 1.92788 A9 2.04080 0.00000 -0.00021 -0.00003 -0.00024 2.04056 A10 2.31352 0.00000 0.00014 -0.00002 0.00013 2.31364 A11 1.92785 0.00000 0.00000 0.00017 0.00017 1.92802 A12 2.04082 0.00000 -0.00012 -0.00012 -0.00024 2.04058 A13 1.81534 0.00002 0.00026 0.00048 0.00074 1.81608 A14 1.81506 0.00009 0.00015 0.00076 0.00090 1.81597 D1 1.74850 0.00000 0.00161 0.00324 0.00485 1.75335 D2 -2.40612 0.00005 0.00161 0.00323 0.00485 -2.40128 D3 -0.32333 0.00003 0.00165 0.00275 0.00439 -0.31894 D4 -1.74858 0.00001 -0.00167 -0.00324 -0.00491 -1.75348 D5 2.40600 -0.00003 -0.00134 -0.00345 -0.00479 2.40121 D6 0.32342 -0.00003 -0.00140 -0.00299 -0.00439 0.31903 D7 0.00121 -0.00001 -0.00038 -0.00051 -0.00089 0.00032 D8 3.09189 0.00000 0.00018 0.00049 0.00066 3.09255 D9 -3.09045 -0.00003 -0.00008 -0.00152 -0.00161 -3.09205 D10 0.00023 -0.00002 0.00048 -0.00053 -0.00005 0.00018 D11 -0.20228 0.00001 0.00058 0.00211 0.00269 -0.19958 D12 2.98056 -0.00001 0.00082 0.00127 0.00209 2.98266 D13 0.20197 0.00001 -0.00131 -0.00130 -0.00262 0.19935 D14 -2.98169 0.00002 -0.00084 -0.00048 -0.00133 -2.98302 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006318 0.001800 NO RMS Displacement 0.001846 0.001200 NO Predicted change in Energy=-4.077085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118452 -0.047962 0.424350 2 6 0 0.967512 -0.685125 0.004934 3 6 0 0.969172 0.640962 0.108583 4 1 0 -1.361385 -0.131858 1.498052 5 1 0 1.757259 -1.407622 -0.126328 6 1 0 1.760835 1.373001 0.090746 7 1 0 -2.028866 0.000666 -0.179177 8 8 0 -0.330614 1.122386 0.204926 9 8 0 -0.333631 -1.172265 0.025346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221065 0.000000 3 C 2.220923 1.330133 0.000000 4 H 1.104035 2.821218 2.821236 0.000000 5 H 3.228255 1.078393 2.207478 3.740605 0.000000 6 H 3.228114 2.207398 1.078392 3.740772 2.789085 7 H 1.093373 3.079365 3.079126 1.810026 4.039902 8 O 1.427778 2.234329 1.389423 2.075522 3.296951 9 O 1.428007 1.389495 2.234283 2.075473 2.109554 6 7 8 9 6 H 0.000000 7 H 4.039554 0.000000 8 O 2.109503 2.071196 0.000000 9 O 3.296884 2.071574 2.301670 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.136790 0.000629 0.094277 2 6 0 -0.981830 0.664460 0.031773 3 6 0 -0.980903 -0.665672 0.031703 4 1 0 1.533060 0.001128 1.124744 5 1 0 -1.775463 1.393447 0.072484 6 1 0 -1.773651 -1.395637 0.072089 7 1 0 1.949972 0.000921 -0.636613 8 8 0 0.314606 -1.150607 -0.098640 9 8 0 0.313112 1.151062 -0.098762 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9524025 8.5608930 4.5437440 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6682359962 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000196 -0.000316 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479074 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0088 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 -0.000061662 -0.000077361 -0.000012362 2 6 -0.000074588 -0.000001689 -0.000021012 3 6 0.000022213 0.000004030 -0.000009192 4 1 0.000024053 0.000018572 -0.000032562 5 1 0.000010818 0.000010999 -0.000001422 6 1 0.000009178 -0.000002394 0.000013535 7 1 0.000000432 -0.000024617 0.000003900 8 8 0.000053938 0.000060861 0.000020173 9 8 0.000015618 0.000011600 0.000038942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077361 RMS 0.000032532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079419 RMS 0.000021279 Search for a local minimum. Step number 9 out of a maximum of 47 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 3 4 5 6 7 8 9 DE= -4.92D-07 DEPred=-4.08D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.26D-02 DXMaxT set to 9.45D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00293 0.02528 0.02778 0.03526 0.09123 Eigenvalues --- 0.10388 0.12018 0.13687 0.15994 0.16412 Eigenvalues --- 0.22331 0.24240 0.27420 0.31170 0.33937 Eigenvalues --- 0.35390 0.36220 0.36332 0.46115 0.50329 Eigenvalues --- 0.57678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.90560456D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23787 -0.21563 -0.00513 -0.01711 Iteration 1 RMS(Cart)= 0.00061730 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08632 -0.00004 -0.00001 -0.00012 -0.00013 2.08619 R2 2.06618 0.00000 0.00004 -0.00001 0.00003 2.06621 R3 2.69811 0.00008 0.00002 0.00033 0.00035 2.69846 R4 2.69854 -0.00003 0.00008 -0.00012 -0.00004 2.69850 R5 2.51359 0.00000 -0.00004 0.00000 -0.00003 2.51355 R6 2.03787 0.00000 0.00001 -0.00001 0.00000 2.03787 R7 2.62576 -0.00003 -0.00005 -0.00008 -0.00013 2.62564 R8 2.03786 0.00000 0.00000 0.00001 0.00001 2.03787 R9 2.62563 0.00000 -0.00001 -0.00001 -0.00002 2.62561 A1 1.93583 0.00001 -0.00008 0.00004 -0.00004 1.93579 A2 1.91046 -0.00003 0.00007 -0.00026 -0.00019 1.91027 A3 1.91011 0.00000 0.00005 -0.00002 0.00003 1.91014 A4 1.91577 0.00003 0.00000 0.00019 0.00019 1.91596 A5 1.91602 -0.00001 -0.00003 -0.00007 -0.00009 1.91593 A6 1.87462 0.00000 0.00000 0.00012 0.00012 1.87473 A7 2.31381 -0.00003 0.00008 -0.00019 -0.00011 2.31370 A8 1.92788 0.00004 0.00002 0.00019 0.00020 1.92809 A9 2.04056 0.00000 -0.00010 0.00002 -0.00008 2.04048 A10 2.31364 0.00000 0.00006 -0.00003 0.00004 2.31368 A11 1.92802 -0.00001 0.00003 -0.00002 0.00001 1.92803 A12 2.04058 0.00001 -0.00009 0.00007 -0.00002 2.04056 A13 1.81608 -0.00001 0.00022 -0.00007 0.00015 1.81623 A14 1.81597 0.00000 0.00024 -0.00004 0.00020 1.81616 D1 1.75335 0.00000 0.00134 0.00034 0.00169 1.75504 D2 -2.40128 0.00001 0.00129 0.00035 0.00163 -2.39964 D3 -0.31894 0.00001 0.00125 0.00045 0.00169 -0.31725 D4 -1.75348 0.00001 -0.00141 -0.00020 -0.00161 -1.75510 D5 2.40121 0.00001 -0.00132 -0.00020 -0.00152 2.39968 D6 0.31903 -0.00002 -0.00130 -0.00046 -0.00176 0.31727 D7 0.00032 0.00000 -0.00024 -0.00011 -0.00035 -0.00003 D8 3.09255 0.00000 0.00005 0.00022 0.00027 3.09282 D9 -3.09205 -0.00002 -0.00038 -0.00035 -0.00073 -3.09278 D10 0.00018 -0.00002 -0.00010 -0.00001 -0.00011 0.00006 D11 -0.19958 0.00002 0.00086 0.00028 0.00114 -0.19845 D12 2.98266 0.00000 0.00073 0.00010 0.00082 2.98348 D13 0.19935 0.00000 -0.00070 -0.00030 -0.00099 0.19835 D14 -2.98302 0.00000 -0.00046 -0.00002 -0.00048 -2.98350 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001843 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-7.166499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118528 -0.048017 0.424511 2 6 0 0.967507 -0.685071 0.004748 3 6 0 0.969300 0.640997 0.108398 4 1 0 -1.362350 -0.131712 1.497957 5 1 0 1.757221 -1.407525 -0.126937 6 1 0 1.760998 1.372999 0.090420 7 1 0 -2.028472 0.000451 -0.179769 8 8 0 -0.330376 1.122477 0.205782 9 8 0 -0.333470 -1.172416 0.026322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221166 0.000000 3 C 2.221192 1.330115 0.000000 4 H 1.103965 2.822075 2.822152 0.000000 5 H 3.228357 1.078392 2.207407 3.741617 0.000000 6 H 3.228401 2.207401 1.078395 3.741739 2.789009 7 H 1.093390 3.078941 3.078957 1.809958 4.039389 8 O 1.427964 2.234311 1.389412 2.075494 3.296920 9 O 1.427986 1.389428 2.234371 2.075420 2.109444 6 7 8 9 6 H 0.000000 7 H 4.039428 0.000000 8 O 2.109482 2.071503 0.000000 9 O 3.296975 2.071502 2.301902 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.136952 -0.000229 0.093767 2 6 0 -0.981271 0.665233 0.031556 3 6 0 -0.981552 -0.664881 0.031524 4 1 0 1.534374 -0.000217 1.123716 5 1 0 -1.774331 1.394853 0.072072 6 1 0 -1.774932 -1.394156 0.072031 7 1 0 1.949339 -0.000387 -0.638031 8 8 0 0.313567 -1.151003 -0.098166 9 8 0 0.314030 1.150899 -0.098193 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520636 8.5604887 4.5431139 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6635735326 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000058 0.000411 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479147 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0088 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 -0.000017236 -0.000016304 0.000007482 2 6 -0.000008091 -0.000019768 -0.000007410 3 6 -0.000011570 -0.000005787 0.000005188 4 1 0.000005825 0.000010482 -0.000008269 5 1 0.000011872 0.000007907 -0.000000622 6 1 0.000005990 -0.000005542 -0.000000219 7 1 0.000002729 0.000002647 -0.000000124 8 8 -0.000003599 0.000004327 0.000001094 9 8 0.000014080 0.000022037 0.000002881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022037 RMS 0.000009711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018871 RMS 0.000006541 Search for a local minimum. Step number 10 out of a maximum of 47 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 3 4 5 6 7 8 9 10 DE= -7.28D-08 DEPred=-7.17D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.55D-03 DXMaxT set to 9.45D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00280 0.02499 0.02780 0.03522 0.09094 Eigenvalues --- 0.10379 0.12001 0.13060 0.15769 0.16012 Eigenvalues --- 0.22328 0.24060 0.29401 0.31087 0.33892 Eigenvalues --- 0.35789 0.36235 0.36378 0.46336 0.50490 Eigenvalues --- 0.57962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02759 0.01889 -0.08709 0.03513 0.00548 Iteration 1 RMS(Cart)= 0.00005051 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08619 -0.00001 -0.00001 -0.00002 -0.00003 2.08616 R2 2.06621 0.00000 -0.00001 0.00000 -0.00001 2.06620 R3 2.69846 0.00000 0.00004 -0.00001 0.00003 2.69849 R4 2.69850 0.00000 0.00002 -0.00002 0.00000 2.69850 R5 2.51355 -0.00001 -0.00001 0.00000 -0.00001 2.51354 R6 2.03787 0.00000 0.00000 0.00000 0.00001 2.03787 R7 2.62564 -0.00001 -0.00001 -0.00002 -0.00003 2.62561 R8 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62561 0.00000 0.00001 0.00000 0.00001 2.62562 A1 1.93579 0.00000 0.00001 0.00002 0.00004 1.93583 A2 1.91027 -0.00001 -0.00003 -0.00004 -0.00007 1.91020 A3 1.91014 0.00001 0.00005 -0.00001 0.00004 1.91018 A4 1.91596 0.00000 0.00000 -0.00001 -0.00001 1.91594 A5 1.91593 0.00000 -0.00001 0.00002 0.00001 1.91594 A6 1.87473 -0.00001 -0.00003 0.00001 -0.00001 1.87472 A7 2.31370 -0.00001 -0.00002 -0.00006 -0.00007 2.31362 A8 1.92809 -0.00001 0.00000 -0.00003 -0.00003 1.92806 A9 2.04048 0.00002 0.00002 0.00008 0.00010 2.04058 A10 2.31368 -0.00001 -0.00002 -0.00005 -0.00007 2.31361 A11 1.92803 0.00001 0.00001 0.00003 0.00004 1.92806 A12 2.04056 0.00000 0.00001 0.00003 0.00003 2.04059 A13 1.81623 0.00000 -0.00001 -0.00001 -0.00002 1.81621 A14 1.81616 0.00001 0.00002 0.00003 0.00005 1.81621 D1 1.75504 0.00000 0.00000 0.00006 0.00006 1.75509 D2 -2.39964 0.00000 -0.00001 0.00006 0.00005 -2.39959 D3 -0.31725 0.00000 -0.00003 0.00008 0.00005 -0.31720 D4 -1.75510 0.00001 0.00001 -0.00002 -0.00001 -1.75511 D5 2.39968 0.00000 -0.00004 -0.00006 -0.00009 2.39959 D6 0.31727 0.00000 -0.00002 -0.00006 -0.00008 0.31720 D7 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 D8 3.09282 0.00000 0.00001 0.00000 0.00000 3.09282 D9 -3.09278 0.00000 -0.00008 0.00002 -0.00006 -3.09284 D10 0.00006 0.00000 -0.00009 0.00002 -0.00007 0.00000 D11 -0.19845 0.00000 0.00006 0.00003 0.00008 -0.19836 D12 2.98348 0.00000 -0.00002 0.00005 0.00003 2.98351 D13 0.19835 0.00000 0.00008 -0.00006 0.00001 0.19837 D14 -2.98350 0.00000 0.00007 -0.00006 0.00001 -2.98349 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-4.015415D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9126 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4501 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4427 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7762 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7746 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4143 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.565 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4713 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9108 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5641 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4679 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9154 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0623 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0586 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.5562 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4894 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.1769 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5596 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4918 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1783 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0017 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2054 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2034 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0037 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3701 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9408 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3648 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9419 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118528 -0.048017 0.424511 2 6 0 0.967507 -0.685071 0.004748 3 6 0 0.969300 0.640997 0.108398 4 1 0 -1.362350 -0.131712 1.497957 5 1 0 1.757221 -1.407525 -0.126937 6 1 0 1.760998 1.372999 0.090420 7 1 0 -2.028472 0.000451 -0.179769 8 8 0 -0.330376 1.122477 0.205782 9 8 0 -0.333470 -1.172416 0.026322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221166 0.000000 3 C 2.221192 1.330115 0.000000 4 H 1.103965 2.822075 2.822152 0.000000 5 H 3.228357 1.078392 2.207407 3.741617 0.000000 6 H 3.228401 2.207401 1.078395 3.741739 2.789009 7 H 1.093390 3.078941 3.078957 1.809958 4.039389 8 O 1.427964 2.234311 1.389412 2.075494 3.296920 9 O 1.427986 1.389428 2.234371 2.075420 2.109444 6 7 8 9 6 H 0.000000 7 H 4.039428 0.000000 8 O 2.109482 2.071503 0.000000 9 O 3.296975 2.071502 2.301902 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.136952 -0.000229 0.093767 2 6 0 -0.981271 0.665233 0.031556 3 6 0 -0.981552 -0.664881 0.031524 4 1 0 1.534374 -0.000217 1.123716 5 1 0 -1.774331 1.394853 0.072072 6 1 0 -1.774932 -1.394156 0.072031 7 1 0 1.949339 -0.000387 -0.638031 8 8 0 0.313567 -1.151003 -0.098166 9 8 0 0.314030 1.150899 -0.098193 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520636 8.5604887 4.5431139 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (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) (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 -- -19.17677 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10932 -1.01365 -0.76948 -0.65007 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44142 -0.38873 Alpha occ. eigenvalues -- -0.36714 -0.35246 -0.33770 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11563 0.11924 0.13056 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19471 0.32418 0.39147 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53322 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60431 0.62294 0.66866 0.72949 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83253 0.86842 0.89891 0.96008 Alpha virt. eigenvalues -- 1.00701 1.03437 1.05747 1.05959 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28710 1.39390 1.44129 1.45436 Alpha virt. eigenvalues -- 1.51823 1.57129 1.68536 1.71644 1.86116 Alpha virt. eigenvalues -- 1.91132 1.93714 1.97945 1.99317 2.06406 Alpha virt. eigenvalues -- 2.14243 2.18732 2.24271 2.26747 2.37797 Alpha virt. eigenvalues -- 2.42048 2.52264 2.55133 2.68954 2.71580 Alpha virt. eigenvalues -- 2.72857 2.86865 2.90448 3.10263 3.91134 Alpha virt. eigenvalues -- 4.02920 4.14597 4.29393 4.33730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655108 -0.060694 -0.060699 0.352127 0.006379 0.006379 2 C -0.060694 4.824608 0.629358 0.007490 0.372556 -0.041796 3 C -0.060699 0.629358 4.824594 0.007491 -0.041797 0.372556 4 H 0.352127 0.007490 0.007491 0.673694 -0.000051 -0.000051 5 H 0.006379 0.372556 -0.041797 -0.000051 0.529480 0.000924 6 H 0.006379 -0.041796 0.372556 -0.000051 0.000924 0.529469 7 H 0.370647 0.004577 0.004576 -0.067032 -0.000197 -0.000197 8 O 0.264426 -0.046102 0.249818 -0.054127 0.002674 -0.034820 9 O 0.264404 0.249821 -0.046097 -0.054134 -0.034823 0.002674 7 8 9 1 C 0.370647 0.264426 0.264404 2 C 0.004577 -0.046102 0.249821 3 C 0.004576 0.249818 -0.046097 4 H -0.067032 -0.054127 -0.054134 5 H -0.000197 0.002674 -0.034823 6 H -0.000197 -0.034820 0.002674 7 H 0.593402 -0.032265 -0.032264 8 O -0.032265 8.165769 -0.042687 9 O -0.032264 -0.042687 8.165798 Mulliken charges: 1 1 C 0.201925 2 C 0.060182 3 C 0.060201 4 H 0.134595 5 H 0.164856 6 H 0.164865 7 H 0.158754 8 O -0.472685 9 O -0.472692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495273 2 C 0.225038 3 C 0.225066 8 O -0.472685 9 O -0.472692 Electronic spatial extent (au): = 296.4320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3874 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0488 YY= -30.8546 ZZ= -29.5572 XY= -0.0013 XZ= -0.1001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7714 YY= -3.0344 ZZ= -1.7370 XY= -0.0013 XZ= -0.1001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1013 YYY= 0.0034 ZZZ= -0.8349 XYY= -6.3074 XXY= -0.0032 XXZ= -0.3976 XZZ= 3.2715 YZZ= -0.0006 YYZ= 0.3638 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6590 YYYY= -155.0375 ZZZZ= -35.1747 XXXY= 0.0046 XXXZ= -3.0408 YYYX= -0.0039 YYYZ= 0.0002 ZZZX= 0.1108 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6562 YYZZ= -32.2961 XXYZ= 0.0008 YYXZ= -0.0872 ZZXY= 0.0005 N-N= 1.776635735326D+02 E-N=-9.803327672156D+02 KE= 2.647883318935D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C3H4O2|EJR15|12-De c-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine||exercise2_dienophile_b3lyp_reopt_symbreak||0,1|C,-1.1 185279503,-0.0480166055,0.4245113313|C,0.9675065083,-0.6850714112,0.00 47483585|C,0.9692998757,0.6409973155,0.1083980761|H,-1.3623497314,-0.1 317116959,1.4979565088|H,1.7572212915,-1.407525093,-0.1269366161|H,1.7 609979566,1.3729985643,0.0904202138|H,-2.0284723711,0.0004505133,-0.17 97686449|O,-0.3303764003,1.1224774492,0.2057822147|O,-0.333470379,-1.1 724161168,0.0263215578||Version=EM64W-G09RevD.01|State=1-A|HF=-267.110 4791|RMSD=9.806e-009|RMSF=9.711e-006|Dipole=0.2536534,-0.0094043,0.116 4982|Quadrupole=3.4669919,-2.2497511,-1.2172407,0.0410846,-0.6218371,- 0.0805333|PG=C01 [X(C3H4O2)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 5 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:55:28 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" ----------------------------------------- exercise2_dienophile_b3lyp_reopt_symbreak ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1185279503,-0.0480166055,0.4245113313 C,0,0.9675065083,-0.6850714112,0.0047483585 C,0,0.9692998757,0.6409973155,0.1083980761 H,0,-1.3623497314,-0.1317116959,1.4979565088 H,0,1.7572212915,-1.407525093,-0.1269366161 H,0,1.7609979566,1.3729985643,0.0904202138 H,0,-2.0284723711,0.0004505133,-0.1797686449 O,0,-0.3303764003,1.1224774492,0.2057822147 O,0,-0.333470379,-1.1724161168,0.0263215578 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9126 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4501 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4427 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7762 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7746 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4143 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.565 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4713 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9108 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5641 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4679 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9154 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0623 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0586 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.5562 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.4894 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.1769 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.5596 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.4918 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.1783 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0017 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 177.2054 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -177.2034 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0037 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -11.3701 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 170.9408 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 11.3648 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -170.9419 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118528 -0.048017 0.424511 2 6 0 0.967507 -0.685071 0.004748 3 6 0 0.969300 0.640997 0.108398 4 1 0 -1.362350 -0.131712 1.497957 5 1 0 1.757221 -1.407525 -0.126937 6 1 0 1.760998 1.372999 0.090420 7 1 0 -2.028472 0.000451 -0.179769 8 8 0 -0.330376 1.122477 0.205782 9 8 0 -0.333470 -1.172416 0.026322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221166 0.000000 3 C 2.221192 1.330115 0.000000 4 H 1.103965 2.822075 2.822152 0.000000 5 H 3.228357 1.078392 2.207407 3.741617 0.000000 6 H 3.228401 2.207401 1.078395 3.741739 2.789009 7 H 1.093390 3.078941 3.078957 1.809958 4.039389 8 O 1.427964 2.234311 1.389412 2.075494 3.296920 9 O 1.427986 1.389428 2.234371 2.075420 2.109444 6 7 8 9 6 H 0.000000 7 H 4.039428 0.000000 8 O 2.109482 2.071503 0.000000 9 O 3.296975 2.071502 2.301902 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.136952 -0.000229 0.093767 2 6 0 -0.981271 0.665233 0.031556 3 6 0 -0.981552 -0.664881 0.031524 4 1 0 1.534374 -0.000217 1.123716 5 1 0 -1.774331 1.394853 0.072072 6 1 0 -1.774932 -1.394156 0.072031 7 1 0 1.949339 -0.000387 -0.638031 8 8 0 0.313567 -1.151003 -0.098166 9 8 0 0.314030 1.150899 -0.098193 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9520636 8.5604887 4.5431139 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6635735326 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_dienophile_b3lyp_reopt_symbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110479147 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.91D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (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) (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 -- -19.17677 -19.17676 -10.29283 -10.23518 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50517 -0.45207 -0.44142 -0.38873 Alpha occ. eigenvalues -- -0.36714 -0.35246 -0.33770 -0.19593 Alpha virt. eigenvalues -- 0.03795 0.11563 0.11924 0.13056 0.14114 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19471 0.32418 0.39147 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53322 0.54519 0.58045 Alpha virt. eigenvalues -- 0.60431 0.62294 0.66866 0.72949 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83253 0.86842 0.89891 0.96008 Alpha virt. eigenvalues -- 1.00701 1.03437 1.05747 1.05959 1.15365 Alpha virt. eigenvalues -- 1.21344 1.28710 1.39390 1.44129 1.45436 Alpha virt. eigenvalues -- 1.51823 1.57129 1.68536 1.71644 1.86115 Alpha virt. eigenvalues -- 1.91132 1.93714 1.97945 1.99317 2.06406 Alpha virt. eigenvalues -- 2.14243 2.18732 2.24271 2.26747 2.37797 Alpha virt. eigenvalues -- 2.42048 2.52264 2.55133 2.68954 2.71580 Alpha virt. eigenvalues -- 2.72857 2.86865 2.90448 3.10263 3.91134 Alpha virt. eigenvalues -- 4.02920 4.14597 4.29393 4.33730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655108 -0.060694 -0.060699 0.352127 0.006379 0.006379 2 C -0.060694 4.824608 0.629358 0.007490 0.372556 -0.041796 3 C -0.060699 0.629358 4.824593 0.007491 -0.041797 0.372556 4 H 0.352127 0.007490 0.007491 0.673693 -0.000051 -0.000051 5 H 0.006379 0.372556 -0.041797 -0.000051 0.529480 0.000924 6 H 0.006379 -0.041796 0.372556 -0.000051 0.000924 0.529469 7 H 0.370647 0.004577 0.004576 -0.067031 -0.000197 -0.000197 8 O 0.264425 -0.046102 0.249818 -0.054127 0.002674 -0.034820 9 O 0.264404 0.249821 -0.046096 -0.054134 -0.034823 0.002674 7 8 9 1 C 0.370647 0.264425 0.264404 2 C 0.004577 -0.046102 0.249821 3 C 0.004576 0.249818 -0.046096 4 H -0.067031 -0.054127 -0.054134 5 H -0.000197 0.002674 -0.034823 6 H -0.000197 -0.034820 0.002674 7 H 0.593401 -0.032265 -0.032264 8 O -0.032265 8.165770 -0.042687 9 O -0.032264 -0.042687 8.165798 Mulliken charges: 1 1 C 0.201924 2 C 0.060182 3 C 0.060202 4 H 0.134595 5 H 0.164856 6 H 0.164865 7 H 0.158754 8 O -0.472686 9 O -0.472692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495273 2 C 0.225038 3 C 0.225067 8 O -0.472686 9 O -0.472692 APT charges: 1 1 C 0.770051 2 C 0.237578 3 C 0.237568 4 H -0.097182 5 H 0.082461 6 H 0.082475 7 H -0.046139 8 O -0.633414 9 O -0.633398 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626729 2 C 0.320039 3 C 0.320043 8 O -0.633414 9 O -0.633398 Electronic spatial extent (au): = 296.4320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3874 Tot= 0.7099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0488 YY= -30.8546 ZZ= -29.5572 XY= -0.0013 XZ= -0.1001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7714 YY= -3.0344 ZZ= -1.7370 XY= -0.0013 XZ= -0.1001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1013 YYY= 0.0034 ZZZ= -0.8349 XYY= -6.3074 XXY= -0.0032 XXZ= -0.3976 XZZ= 3.2715 YZZ= -0.0006 YYZ= 0.3638 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6590 YYYY= -155.0375 ZZZZ= -35.1747 XXXY= 0.0046 XXXZ= -3.0408 YYYX= -0.0039 YYYZ= 0.0002 ZZZX= 0.1108 ZZZY= 0.0000 XXYY= -46.7615 XXZZ= -36.6562 YYZZ= -32.2961 XXYZ= 0.0008 YYXZ= -0.0872 ZZXY= 0.0005 N-N= 1.776635735326D+02 E-N=-9.803327766581D+02 KE= 2.647883357830D+02 Exact polarizability: 40.131 0.000 37.496 0.077 0.001 22.090 Approx polarizability: 51.837 0.004 68.279 -0.488 0.001 30.556 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0005 0.0006 3.4031 5.7137 6.4835 Low frequencies --- 152.5426 509.6767 715.5040 Diagonal vibrational polarizability: 4.9488958 3.8899974 16.5903589 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.5425 509.6767 715.5039 Red. masses -- 2.6202 4.5512 1.4448 Frc consts -- 0.0359 0.6966 0.4358 IR Inten -- 11.3018 0.1348 44.1918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.07 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 8 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 9 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7290 780.2618 885.4470 Red. masses -- 3.6385 1.2719 8.1835 Frc consts -- 1.1260 0.4562 3.7802 IR Inten -- 13.0698 0.2013 15.9026 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 -0.11 -0.01 -0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 -0.11 0.01 -0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 0.13 0.22 0.53 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 0.13 -0.22 0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 7 1 0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.25 0.00 8 8 0.01 0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 9 8 0.01 -0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 943.9909 1008.9075 1023.8467 Red. masses -- 3.4668 4.6346 5.4018 Frc consts -- 1.8202 2.7795 3.3362 IR Inten -- 90.8667 15.8017 15.8494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 5 1 0.33 0.32 -0.10 0.50 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 8 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 9 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 10 11 12 A A A Frequencies -- 1121.0333 1167.2179 1205.5292 Red. masses -- 1.7691 1.5617 2.3224 Frc consts -- 1.3099 1.2536 1.9886 IR Inten -- 34.2032 14.4653 171.1682 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.10 0.00 0.02 8 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 9 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1220.6506 1315.5572 1466.7476 Red. masses -- 1.0788 1.2805 1.3627 Frc consts -- 0.9470 1.3057 1.7273 IR Inten -- 0.7427 2.4726 8.3104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 9 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4587 1702.6403 2973.6248 Red. masses -- 1.1056 5.8148 1.0725 Frc consts -- 1.6004 9.9319 5.5874 IR Inten -- 7.2767 29.6288 125.8671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.2060 3300.8826 3326.2486 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2760 6.9879 7.2553 IR Inten -- 50.3145 1.4534 1.6048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.60058 210.82222 397.24762 X 0.00057 0.99999 0.00425 Y 1.00000 -0.00057 0.00000 Z 0.00000 -0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42963 0.41084 0.21803 Rotational constants (GHZ): 8.95206 8.56049 4.54311 Zero-point vibrational energy 180801.8 (Joules/Mol) 43.21267 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.47 733.31 1029.45 1042.72 1122.62 (Kelvin) 1273.96 1358.19 1451.59 1473.09 1612.91 1679.36 1734.49 1756.24 1892.79 2110.32 2255.22 2449.72 4278.38 4482.08 4749.23 4785.72 Zero-point correction= 0.068864 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041835 Sum of electronic and zero-point Energies= -267.041615 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.280 4.741 Vibration 1 0.619 1.900 2.640 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.571769D-19 -19.242779 -44.308136 Total V=0 0.270577D+13 12.432290 28.626407 Vib (Bot) 0.511676D-31 -31.291005 -72.050202 Vib (Bot) 1 0.132828D+01 0.123289 0.283885 Vib (Bot) 2 0.319686D+00 -0.495277 -1.140417 Vib (V=0) 0.242139D+01 0.384064 0.884340 Vib (V=0) 1 0.191927D+01 0.283136 0.651945 Vib (V=0) 2 0.109346D+01 0.038804 0.089350 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465137D+05 4.667581 10.747503 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017326 -0.000016325 0.000007546 2 6 -0.000008027 -0.000019663 -0.000007407 3 6 -0.000011502 -0.000005858 0.000005175 4 1 0.000005832 0.000010485 -0.000008268 5 1 0.000011841 0.000007916 -0.000000622 6 1 0.000005945 -0.000005563 -0.000000219 7 1 0.000002709 0.000002651 -0.000000155 8 8 -0.000003556 0.000004394 0.000001087 9 8 0.000014084 0.000021964 0.000002863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021964 RMS 0.000009702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018845 RMS 0.000006539 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00280 0.01130 0.02190 0.03492 0.08372 Eigenvalues --- 0.09254 0.10351 0.10680 0.11507 0.12083 Eigenvalues --- 0.20763 0.26509 0.26676 0.29227 0.32172 Eigenvalues --- 0.34979 0.37903 0.38483 0.38966 0.42464 Eigenvalues --- 0.58839 Angle between quadratic step and forces= 33.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005758 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 2.08619 -0.00001 0.00000 -0.00004 -0.00004 2.08616 R2 2.06621 0.00000 0.00000 -0.00001 -0.00001 2.06620 R3 2.69846 0.00000 0.00000 0.00003 0.00003 2.69850 R4 2.69850 0.00000 0.00000 -0.00001 -0.00001 2.69850 R5 2.51355 -0.00001 0.00000 0.00000 0.00000 2.51355 R6 2.03787 0.00000 0.00000 0.00001 0.00001 2.03787 R7 2.62564 -0.00001 0.00000 -0.00004 -0.00004 2.62560 R8 2.03787 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62561 0.00000 0.00000 -0.00001 -0.00001 2.62560 A1 1.93579 0.00000 0.00000 0.00004 0.00004 1.93583 A2 1.91027 -0.00001 0.00000 -0.00008 -0.00008 1.91019 A3 1.91014 0.00001 0.00000 0.00005 0.00005 1.91019 A4 1.91596 0.00000 0.00000 -0.00001 -0.00001 1.91594 A5 1.91593 0.00000 0.00000 0.00001 0.00001 1.91594 A6 1.87473 -0.00001 0.00000 -0.00001 -0.00001 1.87472 A7 2.31370 -0.00001 0.00000 -0.00011 -0.00011 2.31358 A8 1.92809 -0.00001 0.00000 -0.00003 -0.00003 1.92806 A9 2.04048 0.00002 0.00000 0.00014 0.00014 2.04062 A10 2.31368 -0.00001 0.00000 -0.00010 -0.00010 2.31358 A11 1.92803 0.00001 0.00000 0.00003 0.00003 1.92806 A12 2.04056 0.00000 0.00000 0.00006 0.00006 2.04062 A13 1.81623 0.00000 0.00000 -0.00002 -0.00002 1.81621 A14 1.81616 0.00001 0.00000 0.00004 0.00004 1.81621 D1 1.75504 0.00000 0.00000 0.00003 0.00003 1.75507 D2 -2.39964 0.00000 0.00000 0.00002 0.00002 -2.39962 D3 -0.31725 0.00000 0.00000 0.00002 0.00002 -0.31723 D4 -1.75510 0.00001 0.00000 0.00003 0.00003 -1.75507 D5 2.39968 0.00000 0.00000 -0.00006 -0.00006 2.39962 D6 0.31727 0.00000 0.00000 -0.00005 -0.00005 0.31723 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 3.09282 0.00000 0.00000 -0.00001 -0.00001 3.09281 D9 -3.09278 0.00000 0.00000 -0.00003 -0.00003 -3.09281 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 -0.19845 0.00000 0.00000 0.00006 0.00006 -0.19838 D12 2.98348 0.00000 0.00000 0.00003 0.00003 2.98351 D13 0.19835 0.00000 0.00000 0.00003 0.00003 0.19838 D14 -2.98350 0.00000 0.00000 -0.00001 -0.00001 -2.98351 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.881595D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.428 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9126 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4501 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4427 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7762 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7746 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4143 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.565 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4713 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9108 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5641 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4679 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9154 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0623 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0586 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.5562 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4894 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.1769 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5596 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4918 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1783 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0017 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2054 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2034 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0037 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3701 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9408 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3648 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9419 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C3H4O2|EJR15|12-De c-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||exercise2_dienophile_b3lyp_reopt_symbreak||0,1|C,-1.11852795 03,-0.0480166055,0.4245113313|C,0.9675065083,-0.6850714112,0.004748358 5|C,0.9692998757,0.6409973155,0.1083980761|H,-1.3623497314,-0.13171169 59,1.4979565088|H,1.7572212915,-1.407525093,-0.1269366161|H,1.76099795 66,1.3729985643,0.0904202138|H,-2.0284723711,0.0004505133,-0.179768644 9|O,-0.3303764003,1.1224774492,0.2057822147|O,-0.333470379,-1.17241611 68,0.0263215578||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RM SD=7.247e-009|RMSF=9.702e-006|ZeroPoint=0.0688638|Thermal=0.073114|Dip ole=0.2536549,-0.0094042,0.1164985|DipoleDeriv=0.9871261,0.013429,-0.1 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EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:56:39 2017.