Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan al kene\redone BLY.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82663 0.78947 0. C 0.09633 2.23729 0. C -0.97949 3.04285 -0.00029 H -2.22061 0.26378 0.90285 H 1.12937 2.5115 0.21816 H -1.00743 4.11143 -0.21785 H -2.22083 0.26221 -0.9019 O -2.23277 2.29865 0.34874 O -0.26404 0.82522 -0.34975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1166 estimate D2E/DX2 ! ! R2 R(1,7) 1.1166 estimate D2E/DX2 ! ! R3 R(1,8) 1.6013 estimate D2E/DX2 ! ! R4 R(1,9) 1.6016 estimate D2E/DX2 ! ! R5 R(2,3) 1.344 estimate D2E/DX2 ! ! R6 R(2,5) 1.0909 estimate D2E/DX2 ! ! R7 R(2,9) 1.4987 estimate D2E/DX2 ! ! R8 R(3,6) 1.0909 estimate D2E/DX2 ! ! R9 R(3,8) 1.4988 estimate D2E/DX2 ! ! A1 A(4,1,7) 107.8319 estimate D2E/DX2 ! ! A2 A(4,1,8) 100.2607 estimate D2E/DX2 ! ! A3 A(4,1,9) 122.0956 estimate D2E/DX2 ! ! A4 A(7,1,8) 122.0997 estimate D2E/DX2 ! ! A5 A(7,1,9) 100.2874 estimate D2E/DX2 ! ! A6 A(8,1,9) 105.9006 estimate D2E/DX2 ! ! A7 A(3,2,5) 127.4035 estimate D2E/DX2 ! ! A8 A(3,2,9) 111.8518 estimate D2E/DX2 ! ! A9 A(5,2,9) 120.7447 estimate D2E/DX2 ! ! A10 A(2,3,6) 127.4219 estimate D2E/DX2 ! ! A11 A(2,3,8) 111.8196 estimate D2E/DX2 ! ! A12 A(6,3,8) 120.7585 estimate D2E/DX2 ! ! A13 A(1,8,3) 101.8389 estimate D2E/DX2 ! ! A14 A(1,9,2) 101.8094 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 134.9658 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -106.289 estimate D2E/DX2 ! ! D3 D(9,1,8,3) 7.1578 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -106.1751 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 135.0602 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 7.2341 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 29.106 estimate D2E/DX2 ! ! D8 D(5,2,3,8) -150.8957 estimate D2E/DX2 ! ! D9 D(9,2,3,6) -150.8983 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 29.1 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -21.7729 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 158.223 estimate D2E/DX2 ! ! D13 D(2,3,8,1) -21.716 estimate D2E/DX2 ! ! D14 D(6,3,8,1) 158.2824 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 -1.826625 0.789474 0.000000 2 6 0 0.096328 2.237294 0.000000 3 6 0 -0.979488 3.042851 -0.000288 4 1 0 -2.220614 0.263781 0.902846 5 1 0 1.129370 2.511498 0.218158 6 1 0 -1.007426 4.111426 -0.217847 7 1 0 -2.220827 0.262215 -0.901902 8 8 0 -2.232772 2.298650 0.348743 9 8 0 -0.264038 0.825224 -0.349748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407059 0.000000 3 C 2.407353 1.343987 0.000000 4 H 1.116562 3.174603 3.174787 0.000000 5 H 3.427954 1.090852 2.185713 4.091873 0.000000 6 H 3.428398 2.185887 1.090855 4.187141 2.704768 7 H 1.116613 3.175464 3.175810 1.804749 4.187796 8 O 1.601309 2.355863 1.498792 2.108998 3.371403 9 O 1.601650 1.498709 2.356239 2.390064 2.260005 6 7 8 9 6 H 0.000000 7 H 4.093495 0.000000 8 O 2.260233 2.389838 0.000000 9 O 3.371817 2.109711 2.556324 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 1.267409 -0.000578 0.000218 2 6 0 -1.043682 0.658737 0.134720 3 6 0 -1.044513 -0.657993 -0.134581 4 1 0 1.924282 -0.181984 0.884707 5 1 0 -1.881965 1.264746 0.481120 6 1 0 -1.883517 -1.263354 -0.480379 7 1 0 1.925813 0.180014 -0.883364 8 8 0 0.302012 -1.274572 0.095807 9 8 0 0.303000 1.274520 -0.096335 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6875329 7.3856297 3.9283432 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 165.5095234728 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= 3.42D-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) = -267.039681356 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0120 ********************************************************************** 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 -- -19.18574 -19.18570 -10.31118 -10.24717 -10.24636 Alpha occ. eigenvalues -- -1.02639 -0.96377 -0.75305 -0.65891 -0.58224 Alpha occ. eigenvalues -- -0.50990 -0.46250 -0.44063 -0.42978 -0.39051 Alpha occ. eigenvalues -- -0.34986 -0.32822 -0.31595 -0.21166 Alpha virt. eigenvalues -- -0.00838 0.03781 0.06523 0.11458 0.12161 Alpha virt. eigenvalues -- 0.13372 0.13465 0.15838 0.25280 0.36660 Alpha virt. eigenvalues -- 0.48797 0.52004 0.52636 0.52874 0.59044 Alpha virt. eigenvalues -- 0.59293 0.62285 0.66878 0.70635 0.78619 Alpha virt. eigenvalues -- 0.79629 0.82124 0.87579 0.89503 0.93898 Alpha virt. eigenvalues -- 0.94129 1.00391 1.05209 1.07729 1.12119 Alpha virt. eigenvalues -- 1.19633 1.29007 1.36551 1.43636 1.51572 Alpha virt. eigenvalues -- 1.53277 1.57661 1.63245 1.69303 1.72758 Alpha virt. eigenvalues -- 1.77170 1.78033 1.80880 1.90633 1.94735 Alpha virt. eigenvalues -- 1.98133 2.06384 2.20364 2.20478 2.29634 Alpha virt. eigenvalues -- 2.29915 2.31191 2.53607 2.56649 2.62810 Alpha virt. eigenvalues -- 2.68114 2.76056 2.76869 2.99432 3.80039 Alpha virt. eigenvalues -- 3.80275 4.11076 4.23181 4.32415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.793073 -0.037578 -0.037610 0.349013 0.004429 0.004423 2 C -0.037578 4.886640 0.588560 0.000830 0.364723 -0.044110 3 C -0.037610 0.588560 4.886554 0.003602 -0.044137 0.364723 4 H 0.349013 0.000830 0.003602 0.589646 0.000004 -0.000143 5 H 0.004429 0.364723 -0.044137 0.000004 0.522433 0.001027 6 H 0.004423 -0.044110 0.364723 -0.000143 0.001027 0.522325 7 H 0.349004 0.003598 0.000827 -0.062986 -0.000143 0.000004 8 O 0.215354 -0.050643 0.222453 -0.040323 0.002220 -0.026892 9 O 0.215338 0.222489 -0.050603 -0.013832 -0.026914 0.002217 7 8 9 1 C 0.349004 0.215354 0.215338 2 C 0.003598 -0.050643 0.222489 3 C 0.000827 0.222453 -0.050603 4 H -0.062986 -0.040323 -0.013832 5 H -0.000143 0.002220 -0.026914 6 H 0.000004 -0.026892 0.002217 7 H 0.589563 -0.013833 -0.040234 8 O -0.013833 8.209057 -0.028914 9 O -0.040234 -0.028914 8.208821 Mulliken charges: 1 1 C 0.144554 2 C 0.065490 3 C 0.065631 4 H 0.174188 5 H 0.176357 6 H 0.176425 7 H 0.174201 8 O -0.488478 9 O -0.488369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.492943 2 C 0.241847 3 C 0.242056 8 O -0.488478 9 O -0.488369 Electronic spatial extent (au): = 331.6270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4735 Y= -0.0006 Z= 0.0015 Tot= 0.4735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1317 YY= -32.7324 ZZ= -29.4027 XY= -0.0031 XZ= 0.0006 YZ= 1.3123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6239 YY= -4.9768 ZZ= -1.6471 XY= -0.0031 XZ= 0.0006 YZ= 1.3123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8730 YYY= 0.0055 ZZZ= 0.0005 XYY= -5.7333 XXY= -0.0108 XXZ= -0.0033 XZZ= 2.8103 YZZ= -0.0010 YYZ= 0.0034 XYZ= -2.8985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.7568 YYYY= -178.9461 ZZZZ= -37.0019 XXXY= 0.0141 XXXZ= -0.0047 YYYX= -0.0050 YYYZ= 1.5252 ZZZX= 0.0016 ZZZY= -0.3255 XXYY= -55.0625 XXZZ= -38.0752 YYZZ= -35.1635 XXYZ= 2.8921 YYXZ= -0.0011 ZZXY= -0.0025 N-N= 1.655095234728D+02 E-N=-9.556224952142D+02 KE= 2.638775581482D+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 0.026166159 0.034962534 -0.000011682 2 6 -0.026814465 -0.032634231 -0.024356835 3 6 -0.023774205 -0.035124213 0.024319712 4 1 0.023202208 0.004138837 -0.006720567 5 1 -0.002603392 -0.008716409 -0.014508878 6 1 -0.007638610 -0.004978488 0.014496530 7 1 -0.002493941 0.023455580 0.006701643 8 8 0.057023854 -0.027980885 -0.059104964 9 8 -0.043067607 0.046877276 0.059185041 ------------------------------------------------------------------- Cartesian Forces: Max 0.059185041 RMS 0.029531135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062826483 RMS 0.022489686 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 --- 0.00295 0.01755 0.02018 0.02321 0.06747 Eigenvalues --- 0.09239 0.11105 0.11322 0.16000 0.16000 Eigenvalues --- 0.21805 0.22189 0.23381 0.23782 0.31643 Eigenvalues --- 0.31910 0.31915 0.31966 0.34714 0.34714 Eigenvalues --- 0.53472 RFO step: Lambda=-6.69131042D-02 EMin= 2.94742276D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.06679637 RMS(Int)= 0.00279603 Iteration 2 RMS(Cart)= 0.00254056 RMS(Int)= 0.00112140 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00112140 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11000 -0.01557 0.00000 -0.02898 -0.02898 2.08102 R2 2.11009 -0.01561 0.00000 -0.02905 -0.02905 2.08104 R3 3.02604 -0.06277 0.00000 -0.14737 -0.14668 2.87936 R4 3.02668 -0.06283 0.00000 -0.14761 -0.14691 2.87977 R5 2.53977 -0.01763 0.00000 -0.02090 -0.02185 2.51792 R6 2.06141 -0.00756 0.00000 -0.01311 -0.01311 2.04830 R7 2.83215 -0.06037 0.00000 -0.11087 -0.11117 2.72098 R8 2.06142 -0.00757 0.00000 -0.01314 -0.01314 2.04828 R9 2.83231 -0.06034 0.00000 -0.11084 -0.11115 2.72116 A1 1.88202 0.01106 0.00000 0.04702 0.04805 1.93007 A2 1.74988 0.00756 0.00000 0.02804 0.02823 1.77811 A3 2.13097 -0.01716 0.00000 -0.06959 -0.06891 2.06206 A4 2.13104 -0.01715 0.00000 -0.06958 -0.06890 2.06214 A5 1.75034 0.00750 0.00000 0.02773 0.02792 1.77826 A6 1.84831 0.00370 0.00000 0.01832 0.01850 1.86682 A7 2.22361 0.01159 0.00000 0.03113 0.03204 2.25565 A8 1.95218 -0.00312 0.00000 0.00124 -0.00193 1.95025 A9 2.10739 -0.00847 0.00000 -0.03237 -0.03131 2.07608 A10 2.22393 0.01152 0.00000 0.03098 0.03189 2.25583 A11 1.95162 -0.00298 0.00000 0.00156 -0.00161 1.95001 A12 2.10763 -0.00854 0.00000 -0.03254 -0.03148 2.07615 A13 1.77742 0.00444 0.00000 0.02049 0.01940 1.79683 A14 1.77691 0.00454 0.00000 0.02074 0.01966 1.79657 D1 2.35560 -0.01588 0.00000 -0.08520 -0.08534 2.27025 D2 -1.85509 -0.00476 0.00000 -0.03941 -0.04013 -1.89522 D3 0.12493 -0.00190 0.00000 -0.02866 -0.02970 0.09523 D4 -1.85310 -0.00482 0.00000 -0.03976 -0.04047 -1.89358 D5 2.35725 -0.01588 0.00000 -0.08526 -0.08541 2.27183 D6 0.12626 -0.00187 0.00000 -0.02857 -0.02963 0.09663 D7 0.50800 -0.00416 0.00000 -0.02951 -0.02844 0.47956 D8 -2.63363 -0.00974 0.00000 -0.08331 -0.08242 -2.71605 D9 -2.63367 -0.00973 0.00000 -0.08323 -0.08234 -2.71601 D10 0.50789 -0.01531 0.00000 -0.13703 -0.13632 0.37157 D11 -0.38001 0.01119 0.00000 0.09938 0.09960 -0.28041 D12 2.76151 0.00604 0.00000 0.04973 0.05190 2.81341 D13 -0.37902 0.01117 0.00000 0.09932 0.09955 -0.27947 D14 2.76255 0.00602 0.00000 0.04961 0.05178 2.81433 Item Value Threshold Converged? Maximum Force 0.062826 0.000450 NO RMS Force 0.022490 0.000300 NO Maximum Displacement 0.151658 0.001800 NO RMS Displacement 0.067920 0.001200 NO Predicted change in Energy=-3.640547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795905 0.830600 0.000043 2 6 0 0.068417 2.209772 -0.012357 3 6 0 -0.998031 3.008179 0.012116 4 1 0 -2.157548 0.318773 0.905555 5 1 0 1.108826 2.449499 0.174579 6 1 0 -1.061161 4.074043 -0.174406 7 1 0 -2.185650 0.338396 -0.904701 8 8 0 -2.208982 2.272427 0.268627 9 8 0 -0.296058 0.840722 -0.269494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.319044 0.000000 3 C 2.319180 1.332427 0.000000 4 H 1.101228 3.061594 3.061963 0.000000 5 H 3.329979 1.083912 2.185718 3.967810 0.000000 6 H 3.330196 2.185798 1.083902 4.058379 2.733089 7 H 1.101239 3.062539 3.062471 1.810581 4.058962 8 O 1.523691 2.295523 1.439976 2.055502 3.323861 9 O 1.523908 1.439882 2.295635 2.262370 2.181528 6 7 8 9 6 H 0.000000 7 H 3.968988 0.000000 8 O 2.181649 2.262238 0.000000 9 O 3.323973 2.055816 2.449211 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 1.210126 -0.000115 0.000221 2 6 0 -1.011120 0.659779 0.092792 3 6 0 -1.011347 -0.659681 -0.092653 4 1 0 1.836587 -0.125668 0.897154 5 1 0 -1.826439 1.311110 0.385856 6 1 0 -1.826870 -1.310931 -0.385295 7 1 0 1.837724 0.125334 -0.895944 8 8 0 0.303280 -1.222120 0.077488 9 8 0 0.303351 1.222152 -0.077980 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2990356 7.8913617 4.2003044 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 171.1904771036 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= 2.85D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005998 0.000001 -0.000179 Ang= 0.69 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) = -267.079880897 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0105 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 0.021504781 0.028687854 -0.000020138 2 6 -0.010272352 -0.022594962 -0.014544039 3 6 -0.018818098 -0.016334793 0.014533059 4 1 0.014291725 -0.003434658 -0.002698466 5 1 -0.000172527 -0.004271507 -0.011978094 6 1 -0.004058150 -0.001375615 0.011971086 7 1 -0.007288834 0.012754961 0.002693779 8 8 0.035180697 -0.021200846 -0.041437350 9 8 -0.030367242 0.027769566 0.041480164 ------------------------------------------------------------------- Cartesian Forces: Max 0.041480164 RMS 0.019751365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039979874 RMS 0.013956611 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= -4.02D-02 DEPred=-3.64D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 5.0454D-01 1.2244D+00 Trust test= 1.10D+00 RLast= 4.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.01814 0.01878 0.02342 0.06875 Eigenvalues --- 0.09659 0.10163 0.11239 0.15809 0.15985 Eigenvalues --- 0.18070 0.22115 0.23165 0.23788 0.30537 Eigenvalues --- 0.31590 0.31912 0.32560 0.34714 0.34788 Eigenvalues --- 0.54007 RFO step: Lambda=-4.73822799D-03 EMin= 2.79912126D-03 Quartic linear search produced a step of 1.23144. Iteration 1 RMS(Cart)= 0.08549360 RMS(Int)= 0.00844500 Iteration 2 RMS(Cart)= 0.00815632 RMS(Int)= 0.00401257 Iteration 3 RMS(Cart)= 0.00002032 RMS(Int)= 0.00401252 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00401252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08102 -0.00532 -0.03568 0.02529 -0.01039 2.07063 R2 2.08104 -0.00533 -0.03578 0.02532 -0.01045 2.07059 R3 2.87936 -0.03991 -0.18062 -0.03145 -0.20931 2.67005 R4 2.87977 -0.03998 -0.18091 -0.03176 -0.20991 2.66986 R5 2.51792 -0.00436 -0.02690 0.02454 -0.00594 2.51198 R6 2.04830 -0.00318 -0.01615 0.00735 -0.00880 2.03950 R7 2.72098 -0.03396 -0.13689 0.00886 -0.12913 2.59185 R8 2.04828 -0.00318 -0.01618 0.00740 -0.00878 2.03950 R9 2.72116 -0.03398 -0.13687 0.00864 -0.12934 2.59182 A1 1.93007 0.00410 0.05917 -0.07301 -0.00982 1.92025 A2 1.77811 0.00843 0.03477 0.06438 0.10009 1.87820 A3 2.06206 -0.01266 -0.08486 -0.02916 -0.11172 1.95034 A4 2.06214 -0.01266 -0.08485 -0.02914 -0.11168 1.95046 A5 1.77826 0.00839 0.03438 0.06463 0.09995 1.87821 A6 1.86682 0.00203 0.02278 -0.00373 0.02019 1.88701 A7 2.25565 0.00828 0.03946 0.00468 0.04785 2.30351 A8 1.95025 -0.00479 -0.00237 -0.01399 -0.02655 1.92371 A9 2.07608 -0.00367 -0.03856 0.01036 -0.02366 2.05242 A10 2.25583 0.00826 0.03928 0.00479 0.04779 2.30361 A11 1.95001 -0.00473 -0.00199 -0.01413 -0.02631 1.92369 A12 2.07615 -0.00371 -0.03877 0.01040 -0.02382 2.05233 A13 1.79683 0.00563 0.02389 0.02178 0.04127 1.83810 A14 1.79657 0.00568 0.02421 0.02163 0.04148 1.83805 D1 2.27025 -0.01101 -0.10509 -0.00937 -0.11433 2.15593 D2 -1.89522 -0.00668 -0.04942 -0.07020 -0.12205 -2.01727 D3 0.09523 -0.00180 -0.03658 -0.00746 -0.04861 0.04661 D4 -1.89358 -0.00671 -0.04984 -0.06871 -0.12096 -2.01454 D5 2.27183 -0.01101 -0.10518 -0.00805 -0.11310 2.15873 D6 0.09663 -0.00179 -0.03649 -0.00630 -0.04737 0.04925 D7 0.47956 -0.00417 -0.03502 -0.08740 -0.11998 0.35958 D8 -2.71605 -0.00834 -0.10150 -0.06318 -0.16085 -2.87690 D9 -2.71601 -0.00834 -0.10139 -0.06340 -0.16097 -2.87698 D10 0.37157 -0.01251 -0.16787 -0.03917 -0.20184 0.16973 D11 -0.28041 0.00860 0.12265 0.02386 0.14785 -0.13256 D12 2.81341 0.00533 0.06391 0.04500 0.11601 2.92942 D13 -0.27947 0.00859 0.12259 0.02462 0.14857 -0.13090 D14 2.81433 0.00532 0.06376 0.04596 0.11682 2.93115 Item Value Threshold Converged? Maximum Force 0.039980 0.000450 NO RMS Force 0.013957 0.000300 NO Maximum Displacement 0.247318 0.001800 NO RMS Displacement 0.089555 0.001200 NO Predicted change in Energy=-3.105061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752709 0.888274 -0.000031 2 6 0 0.044542 2.180676 -0.017307 3 6 0 -1.019239 2.977032 0.017063 4 1 0 -2.078273 0.348188 0.896037 5 1 0 1.098235 2.377809 0.107859 6 1 0 -1.126936 4.043682 -0.107258 7 1 0 -2.179974 0.422221 -0.894913 8 8 0 -2.164888 2.232703 0.137752 9 8 0 -0.346852 0.871824 -0.139239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.213755 0.000000 3 C 2.213861 1.329284 0.000000 4 H 1.095729 2.949331 2.967317 0.000000 5 H 3.218421 1.079257 2.202501 3.851076 0.000000 6 H 3.218647 2.202554 1.079258 3.945671 2.787974 7 H 1.095707 2.968304 2.950604 1.795362 3.946711 8 O 1.412927 2.215476 1.371533 2.033198 3.266485 9 O 1.412828 1.371550 2.215499 2.084181 2.101743 6 7 8 9 6 H 0.000000 7 H 3.852826 0.000000 8 O 2.101671 2.084338 0.000000 9 O 3.266533 2.033107 2.287787 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 1.135639 -0.000539 0.000390 2 6 0 -0.975664 0.664181 0.035916 3 6 0 -0.976420 -0.663171 -0.035717 4 1 0 1.763019 -0.009465 0.898687 5 1 0 -1.764545 1.377732 0.218418 6 1 0 -1.766163 -1.375947 -0.217521 7 1 0 1.764868 0.007869 -0.896590 8 8 0 0.305730 -1.143092 0.047163 9 8 0 0.306957 1.142715 -0.047979 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0712198 8.7132047 4.5910129 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 178.9726666569 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= 2.28D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.010026 0.000024 0.000229 Ang= 1.15 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) = -267.104651402 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0082 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 -0.008262228 -0.011034732 0.000012199 2 6 0.006745102 0.011533517 -0.003244601 3 6 0.009142296 0.009673691 0.003280765 4 1 0.001287613 -0.003971715 0.002040373 5 1 0.000422148 -0.000146369 -0.007519456 6 1 -0.000257718 0.000354755 0.007507661 7 1 -0.004181283 0.000134733 -0.002021223 8 8 -0.014346445 0.005624276 -0.011965071 9 8 0.009450514 -0.012168157 0.011909353 ------------------------------------------------------------------- Cartesian Forces: Max 0.014346445 RMS 0.007411970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013659746 RMS 0.005280637 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= -2.48D-02 DEPred=-3.11D-02 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-01 DXNew= 8.4853D-01 1.9341D+00 Trust test= 7.98D-01 RLast= 6.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.01602 0.01886 0.02355 0.06792 Eigenvalues --- 0.09734 0.10970 0.11505 0.15895 0.15952 Eigenvalues --- 0.22414 0.22501 0.23800 0.24683 0.31493 Eigenvalues --- 0.31825 0.31912 0.34714 0.34735 0.36070 Eigenvalues --- 0.54121 RFO step: Lambda=-1.20673331D-02 EMin= 2.65469005D-03 Quartic linear search produced a step of -0.00427. Iteration 1 RMS(Cart)= 0.07383643 RMS(Int)= 0.01445883 Iteration 2 RMS(Cart)= 0.01228161 RMS(Int)= 0.00362814 Iteration 3 RMS(Cart)= 0.00014739 RMS(Int)= 0.00362515 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00362515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07063 0.00324 0.00004 0.01029 0.01034 2.08097 R2 2.07059 0.00322 0.00004 0.01024 0.01029 2.08088 R3 2.67005 0.01262 0.00089 0.05017 0.05331 2.72336 R4 2.66986 0.01265 0.00090 0.05037 0.05351 2.72337 R5 2.51198 0.00446 0.00003 0.01054 0.00786 2.51984 R6 2.03950 -0.00049 0.00004 -0.00067 -0.00063 2.03887 R7 2.59185 0.01366 0.00055 0.04472 0.04425 2.63610 R8 2.03950 -0.00049 0.00004 -0.00067 -0.00064 2.03887 R9 2.59182 0.01366 0.00055 0.04470 0.04422 2.63604 A1 1.92025 -0.00065 0.00004 -0.00220 -0.00217 1.91808 A2 1.87820 0.00297 -0.00043 0.01968 0.02034 1.89854 A3 1.95034 -0.00084 0.00048 -0.01181 -0.01105 1.93929 A4 1.95046 -0.00087 0.00048 -0.01203 -0.01126 1.93920 A5 1.87821 0.00298 -0.00043 0.01970 0.02036 1.89857 A6 1.88701 -0.00372 -0.00009 -0.01430 -0.01706 1.86995 A7 2.30351 0.00079 -0.00020 -0.00748 -0.00461 2.29890 A8 1.92371 0.00045 0.00011 0.01757 0.00601 1.92971 A9 2.05242 -0.00139 0.00010 -0.01870 -0.01519 2.03724 A10 2.30361 0.00076 -0.00020 -0.00757 -0.00471 2.29890 A11 1.92369 0.00048 0.00011 0.01765 0.00607 1.92976 A12 2.05233 -0.00140 0.00010 -0.01870 -0.01520 2.03713 A13 1.83810 0.00199 -0.00018 0.01419 0.00583 1.84393 A14 1.83805 0.00200 -0.00018 0.01429 0.00594 1.84400 D1 2.15593 -0.00352 0.00049 -0.09465 -0.09393 2.06200 D2 -2.01727 -0.00291 0.00052 -0.09180 -0.09026 -2.10753 D3 0.04661 -0.00211 0.00021 -0.08369 -0.08248 -0.03586 D4 -2.01454 -0.00290 0.00052 -0.09147 -0.08994 -2.10448 D5 2.15873 -0.00353 0.00048 -0.09447 -0.09376 2.06497 D6 0.04925 -0.00210 0.00020 -0.08326 -0.08207 -0.03281 D7 0.35958 -0.00305 0.00051 -0.06250 -0.06123 0.29834 D8 -2.87690 -0.00516 0.00069 -0.17845 -0.17712 -3.05402 D9 -2.87698 -0.00514 0.00069 -0.17805 -0.17672 -3.05371 D10 0.16973 -0.00724 0.00086 -0.29401 -0.29262 -0.12289 D11 -0.13256 0.00538 -0.00063 0.22744 0.22729 0.09473 D12 2.92942 0.00374 -0.00050 0.13088 0.13142 3.06083 D13 -0.13090 0.00539 -0.00063 0.22771 0.22757 0.09667 D14 2.93115 0.00374 -0.00050 0.13084 0.13137 3.06252 Item Value Threshold Converged? Maximum Force 0.013660 0.000450 NO RMS Force 0.005281 0.000300 NO Maximum Displacement 0.220253 0.001800 NO RMS Displacement 0.083004 0.001200 NO Predicted change in Energy=-8.238365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769356 0.866062 -0.000014 2 6 0 0.056132 2.197019 -0.061773 3 6 0 -1.006846 2.992575 0.061646 4 1 0 -2.151862 0.363472 0.902058 5 1 0 1.114541 2.399573 -0.008694 6 1 0 -1.110806 4.065199 0.009278 7 1 0 -2.144832 0.356109 -0.900847 8 8 0 -2.184551 2.245843 0.026364 9 8 0 -0.328514 0.856558 -0.028056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260015 0.000000 3 C 2.259929 1.333441 0.000000 4 H 1.101201 3.027557 2.988233 0.000000 5 H 3.266281 1.078923 2.203834 3.955321 0.000000 6 H 3.266228 2.203835 1.078921 3.947611 2.779713 7 H 1.101152 2.989522 3.028591 1.802934 3.949075 8 O 1.441138 2.242947 1.394934 2.076350 3.302858 9 O 1.441146 1.394965 2.242934 2.105432 2.112742 6 7 8 9 6 H 0.000000 7 H 3.956625 0.000000 8 O 2.112646 2.105326 0.000000 9 O 3.302840 2.076349 2.319041 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 1.164534 0.000129 0.000455 2 6 0 -0.994968 0.665517 -0.037955 3 6 0 -0.994740 -0.665744 0.038254 4 1 0 1.796003 -0.036867 0.901855 5 1 0 -1.791461 1.389034 0.040766 6 1 0 -1.791058 -1.389507 -0.039947 7 1 0 1.797891 0.037168 -0.899557 8 8 0 0.308863 -1.159389 -0.014435 9 8 0 0.308596 1.159483 0.013479 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7538869 8.5353734 4.4494346 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 176.4566194365 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= 2.48D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001636 0.000000 -0.000321 Ang= -0.19 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) = -267.108496815 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.005346824 0.007155534 -0.000010138 2 6 -0.006199073 -0.002666371 0.013337853 3 6 -0.000795973 -0.006658301 -0.013332426 4 1 0.003878461 -0.000203463 -0.000601360 5 1 -0.000004558 -0.000920550 -0.002750634 6 1 -0.000875304 -0.000262361 0.002746344 7 1 -0.001278064 0.003655549 0.000602125 8 8 0.003199119 -0.002482673 0.001571975 9 8 -0.003271432 0.002382637 -0.001563740 ------------------------------------------------------------------- Cartesian Forces: Max 0.013337853 RMS 0.004757979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006804885 RMS 0.003155697 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= -3.85D-03 DEPred=-8.24D-03 R= 4.67D-01 Trust test= 4.67D-01 RLast= 5.91D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.01961 0.02144 0.03391 0.06891 Eigenvalues --- 0.09795 0.10957 0.11387 0.15572 0.15776 Eigenvalues --- 0.22220 0.22458 0.23799 0.25674 0.31522 Eigenvalues --- 0.31878 0.31912 0.34714 0.34726 0.37534 Eigenvalues --- 0.54761 RFO step: Lambda=-1.50703805D-03 EMin= 2.64261196D-03 Quartic linear search produced a step of -0.26003. Iteration 1 RMS(Cart)= 0.02475770 RMS(Int)= 0.00140764 Iteration 2 RMS(Cart)= 0.00084615 RMS(Int)= 0.00113950 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00113950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08097 -0.00175 -0.00269 0.00005 -0.00264 2.07833 R2 2.08088 -0.00175 -0.00268 0.00001 -0.00266 2.07821 R3 2.72336 -0.00680 -0.01386 -0.00331 -0.01799 2.70537 R4 2.72337 -0.00680 -0.01391 -0.00330 -0.01803 2.70534 R5 2.51984 -0.00404 -0.00204 -0.00294 -0.00398 2.51585 R6 2.03887 -0.00031 0.00016 -0.00169 -0.00152 2.03735 R7 2.63610 -0.00640 -0.01151 -0.00098 -0.01212 2.62398 R8 2.03887 -0.00031 0.00017 -0.00168 -0.00152 2.03735 R9 2.63604 -0.00638 -0.01150 -0.00095 -0.01209 2.62396 A1 1.91808 0.00148 0.00056 0.00511 0.00583 1.92391 A2 1.89854 0.00187 -0.00529 0.02652 0.02127 1.91980 A3 1.93929 -0.00480 0.00287 -0.03344 -0.03050 1.90878 A4 1.93920 -0.00479 0.00293 -0.03345 -0.03046 1.90874 A5 1.89857 0.00186 -0.00530 0.02649 0.02123 1.91980 A6 1.86995 0.00430 0.00444 0.00784 0.01240 1.88235 A7 2.29890 0.00120 0.00120 0.01676 0.01517 2.31406 A8 1.92971 0.00109 -0.00156 0.00301 0.00274 1.93245 A9 2.03724 -0.00154 0.00395 -0.00477 -0.00375 2.03349 A10 2.29890 0.00120 0.00123 0.01668 0.01512 2.31402 A11 1.92976 0.00107 -0.00158 0.00301 0.00274 1.93250 A12 2.03713 -0.00152 0.00395 -0.00473 -0.00370 2.03343 A13 1.84393 -0.00295 -0.00152 -0.00557 -0.00536 1.83857 A14 1.84400 -0.00296 -0.00154 -0.00555 -0.00538 1.83861 D1 2.06200 -0.00092 0.02442 -0.01465 0.00981 2.07181 D2 -2.10753 -0.00087 0.02347 -0.01198 0.01141 -2.09612 D3 -0.03586 0.00131 0.02145 0.00604 0.02720 -0.00867 D4 -2.10448 -0.00087 0.02339 -0.01121 0.01210 -2.09238 D5 2.06497 -0.00090 0.02438 -0.01387 0.01055 2.07552 D6 -0.03281 0.00131 0.02134 0.00685 0.02790 -0.00491 D7 0.29834 -0.00413 0.01592 -0.15518 -0.14002 0.15833 D8 -3.05402 0.00017 0.04606 -0.06656 -0.02086 -3.07488 D9 -3.05371 0.00017 0.04595 -0.06620 -0.02060 -3.07431 D10 -0.12289 0.00446 0.07609 0.02241 0.09856 -0.02433 D11 0.09473 -0.00368 -0.05910 -0.01807 -0.07704 0.01769 D12 3.06083 0.00021 -0.03417 0.05886 0.02357 3.08441 D13 0.09667 -0.00368 -0.05917 -0.01756 -0.07661 0.02006 D14 3.06252 0.00021 -0.03416 0.05905 0.02378 3.08630 Item Value Threshold Converged? Maximum Force 0.006805 0.000450 NO RMS Force 0.003156 0.000300 NO Maximum Displacement 0.073797 0.001800 NO RMS Displacement 0.025142 0.001200 NO Predicted change in Energy=-1.298025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762690 0.874967 -0.000060 2 6 0 0.053089 2.190951 -0.028008 3 6 0 -1.011818 2.987998 0.027981 4 1 0 -2.112810 0.352630 0.902242 5 1 0 1.112909 2.386060 0.004421 6 1 0 -1.123262 4.059874 -0.003666 7 1 0 -2.166367 0.390205 -0.900884 8 8 0 -2.183544 2.242959 0.031839 9 8 0 -0.331600 0.856767 -0.033903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.242688 0.000000 3 C 2.242654 1.331332 0.000000 4 H 1.099804 2.989299 2.986918 0.000000 5 H 3.248460 1.078117 2.208472 3.917421 0.000000 6 H 3.248463 2.208453 1.078118 3.942528 2.793238 7 H 1.099742 2.988409 2.990702 1.804312 3.944194 8 O 1.431620 2.238038 1.388539 2.082294 3.299671 9 O 1.431606 1.388549 2.238006 2.074423 2.103999 6 7 8 9 6 H 0.000000 7 H 3.919124 0.000000 8 O 2.103958 2.074358 0.000000 9 O 3.299627 2.082236 2.314205 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 1.152497 0.000103 0.000551 2 6 0 -0.989178 0.665505 -0.010325 3 6 0 -0.989033 -0.665661 0.010710 4 1 0 1.780299 0.009153 0.903519 5 1 0 -1.780530 1.395881 0.041157 6 1 0 -1.780295 -1.396169 -0.040288 7 1 0 1.782653 -0.008860 -0.900702 8 8 0 0.309608 -1.157081 0.001901 9 8 0 0.309410 1.157119 -0.003063 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8793857 8.5602958 4.4858367 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 177.2054854615 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002580 0.000014 0.000018 Ang= 0.30 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) = -267.109964379 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000046556 0.000070017 -0.000004019 2 6 -0.002776211 0.000706774 0.004053762 3 6 0.001465957 -0.002436226 -0.004047560 4 1 -0.000303670 0.000719535 -0.000234234 5 1 0.000121510 0.000250286 -0.001993268 6 1 0.000206174 0.000186508 0.001993556 7 1 0.000776285 -0.000092168 0.000240139 8 8 0.000748655 -0.000089548 0.000355499 9 8 -0.000285255 0.000684821 -0.000363875 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053762 RMS 0.001489808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002792818 RMS 0.000699040 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.47D-03 DEPred=-1.30D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.4270D+00 6.6806D-01 Trust test= 1.13D+00 RLast= 2.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.01582 0.01904 0.03174 0.06829 Eigenvalues --- 0.09780 0.11471 0.12883 0.15911 0.15957 Eigenvalues --- 0.22375 0.22470 0.23798 0.25874 0.31524 Eigenvalues --- 0.31897 0.31913 0.34705 0.34714 0.37001 Eigenvalues --- 0.54158 RFO step: Lambda=-2.90287032D-04 EMin= 2.62061148D-03 Quartic linear search produced a step of 0.16211. Iteration 1 RMS(Cart)= 0.01117477 RMS(Int)= 0.00042903 Iteration 2 RMS(Cart)= 0.00024711 RMS(Int)= 0.00035186 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00035186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07833 -0.00044 -0.00043 -0.00081 -0.00124 2.07709 R2 2.07821 -0.00044 -0.00043 -0.00082 -0.00126 2.07696 R3 2.70537 -0.00075 -0.00292 0.00026 -0.00281 2.70256 R4 2.70534 -0.00075 -0.00292 0.00027 -0.00282 2.70253 R5 2.51585 -0.00279 -0.00065 -0.00570 -0.00614 2.50971 R6 2.03735 0.00010 -0.00025 0.00035 0.00011 2.03745 R7 2.62398 -0.00077 -0.00197 -0.00037 -0.00226 2.62172 R8 2.03735 0.00011 -0.00025 0.00036 0.00011 2.03746 R9 2.62396 -0.00077 -0.00196 -0.00037 -0.00225 2.62170 A1 1.92391 0.00017 0.00095 0.00096 0.00193 1.92584 A2 1.91980 -0.00054 0.00345 -0.00576 -0.00224 1.91756 A3 1.90878 0.00056 -0.00495 0.00591 0.00102 1.90981 A4 1.90874 0.00056 -0.00494 0.00596 0.00107 1.90982 A5 1.91980 -0.00054 0.00344 -0.00573 -0.00222 1.91758 A6 1.88235 -0.00021 0.00201 -0.00144 0.00038 1.88273 A7 2.31406 -0.00024 0.00246 0.00066 0.00213 2.31619 A8 1.93245 0.00037 0.00044 0.00088 0.00089 1.93334 A9 2.03349 -0.00006 -0.00061 0.00146 -0.00015 2.03334 A10 2.31402 -0.00023 0.00245 0.00069 0.00215 2.31618 A11 1.93250 0.00036 0.00044 0.00080 0.00081 1.93332 A12 2.03343 -0.00005 -0.00060 0.00152 -0.00008 2.03336 A13 1.83857 -0.00025 -0.00087 -0.00009 -0.00089 1.83768 A14 1.83861 -0.00026 -0.00087 -0.00013 -0.00094 1.83768 D1 2.07181 0.00029 0.00159 0.00231 0.00389 2.07570 D2 -2.09612 0.00051 0.00185 0.00367 0.00555 -2.09057 D3 -0.00867 0.00005 0.00441 -0.00068 0.00372 -0.00495 D4 -2.09238 0.00052 0.00196 0.00566 0.00765 -2.08473 D5 2.07552 0.00030 0.00171 0.00431 0.00601 2.08154 D6 -0.00491 0.00006 0.00452 0.00125 0.00576 0.00085 D7 0.15833 -0.00173 -0.02270 -0.08444 -0.10727 0.05106 D8 -3.07488 -0.00078 -0.00338 -0.04180 -0.04524 -3.12013 D9 -3.07431 -0.00077 -0.00334 -0.04166 -0.04506 -3.11937 D10 -0.02433 0.00018 0.01598 0.00098 0.01697 -0.00737 D11 0.01769 -0.00014 -0.01249 -0.00137 -0.01380 0.00388 D12 3.08441 0.00063 0.00382 0.03377 0.03739 3.12180 D13 0.02006 -0.00014 -0.01242 -0.00015 -0.01252 0.00754 D14 3.08630 0.00063 0.00386 0.03488 0.03853 3.12483 Item Value Threshold Converged? Maximum Force 0.002793 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.035774 0.001800 NO RMS Displacement 0.011192 0.001200 NO Predicted change in Energy=-1.788637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762127 0.875722 -0.000184 2 6 0 0.051113 2.190402 -0.016507 3 6 0 -1.011782 2.985989 0.016563 4 1 0 -2.118368 0.360200 0.902844 5 1 0 1.111382 2.386057 -0.013788 6 1 0 -1.122809 4.058433 0.015265 7 1 0 -2.158171 0.386137 -0.900976 8 8 0 -2.182973 2.242344 0.022381 9 8 0 -0.332358 0.857130 -0.025639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239751 0.000000 3 C 2.239760 1.328080 0.000000 4 H 1.099150 2.983537 2.984090 0.000000 5 H 3.246282 1.078174 2.206505 3.921173 0.000000 6 H 3.246323 2.206500 1.078176 3.931394 2.790931 7 H 1.099077 2.986401 2.985853 1.804446 3.934051 8 O 1.430131 2.235027 1.387346 2.078907 3.297686 9 O 1.430116 1.387353 2.235048 2.073368 2.102889 6 7 8 9 6 H 0.000000 7 H 3.923930 0.000000 8 O 2.102897 2.073333 0.000000 9 O 3.297700 2.078856 2.312120 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 1.151199 -0.000081 0.000854 2 6 0 -0.987804 0.664102 -0.003088 3 6 0 -0.987908 -0.663961 0.003660 4 1 0 1.777055 0.005690 0.904403 5 1 0 -1.779742 1.395544 0.013842 6 1 0 -1.779996 -1.395264 -0.012426 7 1 0 1.780799 -0.005954 -0.900001 8 8 0 0.309217 -1.156083 0.000198 9 8 0 0.309404 1.156036 -0.001994 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8991204 8.5799527 4.4958788 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 177.3999285608 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000174 0.000036 0.000081 Ang= -0.02 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) = -267.110187776 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 -0.000388752 -0.000510921 -0.000006591 2 6 0.000661557 -0.000375681 0.001200492 3 6 -0.000540384 0.000526588 -0.001183414 4 1 -0.000452958 0.000216479 -0.000003442 5 1 0.000002453 0.000275178 -0.000659059 6 1 0.000261248 0.000076727 0.000655781 7 1 0.000340008 -0.000366579 0.000023024 8 8 -0.000217246 0.000280686 0.000277017 9 8 0.000334074 -0.000122476 -0.000303809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200492 RMS 0.000484593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556656 RMS 0.000282282 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.23D-04 DEPred=-1.79D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.4270D+00 4.1769D-01 Trust test= 1.25D+00 RLast= 1.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00262 0.01127 0.01892 0.03154 0.06832 Eigenvalues --- 0.09783 0.11471 0.12833 0.15987 0.15996 Eigenvalues --- 0.22450 0.22469 0.23798 0.26406 0.31522 Eigenvalues --- 0.31912 0.31920 0.34714 0.34730 0.38536 Eigenvalues --- 0.57201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.01478954D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38126 -0.38126 Iteration 1 RMS(Cart)= 0.00581182 RMS(Int)= 0.00015052 Iteration 2 RMS(Cart)= 0.00005569 RMS(Int)= 0.00013918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07709 0.00004 -0.00047 0.00027 -0.00020 2.07690 R2 2.07696 0.00002 -0.00048 0.00019 -0.00029 2.07667 R3 2.70256 0.00055 -0.00107 0.00304 0.00189 2.70445 R4 2.70253 0.00056 -0.00107 0.00309 0.00194 2.70447 R5 2.50971 0.00054 -0.00234 0.00280 0.00056 2.51027 R6 2.03745 0.00005 0.00004 0.00005 0.00009 2.03755 R7 2.62172 0.00028 -0.00086 0.00135 0.00052 2.62224 R8 2.03746 0.00005 0.00004 0.00004 0.00008 2.03754 R9 2.62170 0.00029 -0.00086 0.00137 0.00055 2.62225 A1 1.92584 -0.00009 0.00074 -0.00043 0.00031 1.92615 A2 1.91756 -0.00037 -0.00086 -0.00252 -0.00336 1.91420 A3 1.90981 0.00049 0.00039 0.00297 0.00337 1.91318 A4 1.90982 0.00049 0.00041 0.00292 0.00334 1.91316 A5 1.91758 -0.00037 -0.00085 -0.00255 -0.00338 1.91420 A6 1.88273 -0.00015 0.00015 -0.00039 -0.00030 1.88243 A7 2.31619 -0.00024 0.00081 -0.00164 -0.00123 2.31496 A8 1.93334 -0.00002 0.00034 0.00009 0.00033 1.93367 A9 2.03334 0.00027 -0.00006 0.00168 0.00122 2.03456 A10 2.31618 -0.00024 0.00082 -0.00165 -0.00124 2.31494 A11 1.93332 -0.00002 0.00031 0.00015 0.00037 1.93368 A12 2.03336 0.00026 -0.00003 0.00164 0.00121 2.03456 A13 1.83768 0.00010 -0.00034 0.00007 -0.00019 1.83749 A14 1.83768 0.00010 -0.00036 0.00010 -0.00019 1.83749 D1 2.07570 0.00028 0.00148 0.00097 0.00245 2.07815 D2 -2.09057 0.00024 0.00212 0.00070 0.00283 -2.08774 D3 -0.00495 -0.00002 0.00142 -0.00093 0.00048 -0.00448 D4 -2.08473 0.00025 0.00292 0.00383 0.00676 -2.07797 D5 2.08154 0.00028 0.00229 0.00409 0.00637 2.08791 D6 0.00085 -0.00001 0.00220 0.00226 0.00445 0.00530 D7 0.05106 -0.00053 -0.04090 -0.00973 -0.05062 0.00044 D8 -3.12013 -0.00029 -0.01725 -0.00390 -0.02114 -3.14127 D9 -3.11937 -0.00028 -0.01718 -0.00345 -0.02062 -3.13999 D10 -0.00737 -0.00004 0.00647 0.00238 0.00886 0.00149 D11 0.00388 0.00003 -0.00526 -0.00285 -0.00812 -0.00423 D12 3.12180 0.00022 0.01426 0.00225 0.01652 3.13832 D13 0.00754 0.00003 -0.00477 -0.00084 -0.00561 0.00192 D14 3.12483 0.00022 0.01469 0.00389 0.01859 -3.13976 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.018887 0.001800 NO RMS Displacement 0.005813 0.001200 NO Predicted change in Energy=-2.990669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762660 0.875033 -0.000390 2 6 0 0.051327 2.190241 -0.011323 3 6 0 -1.011977 2.986132 0.011581 4 1 0 -2.123587 0.364478 0.903472 5 1 0 1.111263 2.387662 -0.022483 6 1 0 -1.121230 4.058716 0.025260 7 1 0 -2.153751 0.380814 -0.900631 8 8 0 -2.183654 2.242718 0.018149 9 8 0 -0.331824 0.856616 -0.023674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240633 0.000000 3 C 2.240626 1.328375 0.000000 4 H 1.099046 2.983373 2.983994 0.000000 5 H 3.247763 1.078223 2.206235 3.926184 0.000000 6 H 3.247757 2.206225 1.078221 3.927260 2.789037 7 H 1.098926 2.987852 2.987216 1.804429 3.931780 8 O 1.431133 2.235791 1.387637 2.077304 3.298354 9 O 1.431144 1.387628 2.235775 2.076588 2.103950 6 7 8 9 6 H 0.000000 7 H 3.930691 0.000000 8 O 2.103959 2.076473 0.000000 9 O 3.298333 2.077223 2.313505 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 1.151917 0.000083 0.001443 2 6 0 -0.988059 0.664117 0.000823 3 6 0 -0.987955 -0.664258 0.000142 4 1 0 1.776310 0.001075 0.905896 5 1 0 -1.781318 1.394393 0.002083 6 1 0 -1.781112 -1.394643 0.000305 7 1 0 1.782553 -0.000824 -0.898521 8 8 0 0.309351 -1.156731 -0.001140 9 8 0 0.309167 1.156774 -0.001886 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8930454 8.5725819 4.4922645 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 177.3344188654 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000274 0.000063 -0.000076 Ang= -0.03 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) = -267.110218723 A.U. after 9 cycles NFock= 9 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 0.000091069 0.000119495 -0.000022246 2 6 0.000170796 -0.000243984 -0.000083964 3 6 -0.000283886 0.000099007 0.000111828 4 1 -0.000104144 -0.000012391 0.000028856 5 1 -0.000006725 0.000122273 -0.000029495 6 1 0.000117397 0.000028987 0.000023699 7 1 0.000026295 -0.000097405 0.000006384 8 8 0.000119406 -0.000093602 -0.000046529 9 8 -0.000130208 0.000077620 0.000011468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283886 RMS 0.000109394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143587 RMS 0.000063186 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 4 5 6 7 DE= -3.09D-05 DEPred=-2.99D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 1.4270D+00 1.9921D-01 Trust test= 1.03D+00 RLast= 6.64D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00261 0.01118 0.01888 0.03231 0.06835 Eigenvalues --- 0.09788 0.11468 0.12022 0.15845 0.16000 Eigenvalues --- 0.22465 0.22569 0.23798 0.25938 0.31524 Eigenvalues --- 0.31909 0.31924 0.34714 0.34719 0.37410 Eigenvalues --- 0.56746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.92646403D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05571 -0.06915 0.01344 Iteration 1 RMS(Cart)= 0.00124038 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07690 0.00006 0.00001 0.00018 0.00019 2.07708 R2 2.07667 0.00003 0.00000 0.00007 0.00007 2.07674 R3 2.70445 -0.00005 0.00014 -0.00051 -0.00037 2.70408 R4 2.70447 -0.00005 0.00015 -0.00055 -0.00040 2.70407 R5 2.51027 0.00011 0.00011 0.00011 0.00022 2.51049 R6 2.03755 0.00002 0.00000 0.00005 0.00005 2.03760 R7 2.62224 -0.00003 0.00006 -0.00024 -0.00018 2.62205 R8 2.03754 0.00002 0.00000 0.00005 0.00005 2.03760 R9 2.62225 -0.00004 0.00006 -0.00027 -0.00021 2.62205 A1 1.92615 -0.00005 -0.00001 -0.00051 -0.00052 1.92563 A2 1.91420 -0.00006 -0.00016 -0.00028 -0.00043 1.91376 A3 1.91318 0.00009 0.00017 0.00048 0.00066 1.91383 A4 1.91316 0.00010 0.00017 0.00053 0.00070 1.91386 A5 1.91420 -0.00006 -0.00016 -0.00027 -0.00043 1.91377 A6 1.88243 -0.00002 -0.00002 0.00006 0.00004 1.88247 A7 2.31496 -0.00010 -0.00010 -0.00065 -0.00074 2.31421 A8 1.93367 -0.00004 0.00001 -0.00012 -0.00012 1.93355 A9 2.03456 0.00014 0.00007 0.00078 0.00086 2.03542 A10 2.31494 -0.00010 -0.00010 -0.00063 -0.00072 2.31422 A11 1.93368 -0.00004 0.00001 -0.00015 -0.00014 1.93354 A12 2.03456 0.00014 0.00007 0.00078 0.00086 2.03543 A13 1.83749 0.00005 0.00000 0.00011 0.00011 1.83759 A14 1.83749 0.00005 0.00000 0.00009 0.00009 1.83759 D1 2.07815 0.00004 0.00008 -0.00249 -0.00241 2.07575 D2 -2.08774 0.00000 0.00008 -0.00296 -0.00288 -2.09062 D3 -0.00448 -0.00003 -0.00002 -0.00295 -0.00297 -0.00745 D4 -2.07797 0.00001 0.00027 0.00193 0.00220 -2.07577 D5 2.08791 0.00005 0.00027 0.00243 0.00270 2.09061 D6 0.00530 -0.00002 0.00017 0.00191 0.00208 0.00738 D7 0.00044 0.00001 -0.00138 0.00048 -0.00090 -0.00046 D8 -3.14127 -0.00004 -0.00057 -0.00101 -0.00158 3.14034 D9 -3.13999 -0.00003 -0.00054 -0.00039 -0.00093 -3.14092 D10 0.00149 -0.00008 0.00027 -0.00187 -0.00161 -0.00012 D11 -0.00423 0.00006 -0.00027 -0.00008 -0.00034 -0.00458 D12 3.13832 0.00002 0.00042 -0.00079 -0.00037 3.13795 D13 0.00192 0.00007 -0.00014 0.00298 0.00284 0.00476 D14 -3.13976 0.00002 0.00052 0.00176 0.00228 -3.13748 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003719 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-6.255905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762633 0.875079 -0.000676 2 6 0 0.051285 2.190098 -0.011500 3 6 0 -1.012095 2.986064 0.012017 4 1 0 -2.123841 0.365962 0.904006 5 1 0 1.111103 2.388298 -0.022629 6 1 0 -1.120551 4.058740 0.027092 7 1 0 -2.153727 0.378957 -0.899916 8 8 0 -2.183613 2.242587 0.016181 9 8 0 -0.332020 0.856626 -0.024613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240467 0.000000 3 C 2.240475 1.328493 0.000000 4 H 1.099145 2.982750 2.982710 0.000000 5 H 3.247872 1.078249 2.206014 3.925986 0.000000 6 H 3.247882 2.206017 1.078250 3.925835 2.788033 7 H 1.098965 2.988577 2.988637 1.804216 3.932709 8 O 1.430939 2.235686 1.387527 2.076903 3.298166 9 O 1.430932 1.387531 2.235699 2.076947 2.104431 6 7 8 9 6 H 0.000000 7 H 3.932887 0.000000 8 O 2.104432 2.076834 0.000000 9 O 3.298179 2.076762 2.313212 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 1.151801 -0.000065 0.002186 2 6 0 -0.987897 0.664301 0.000714 3 6 0 -0.987980 -0.664192 0.000746 4 1 0 1.774824 -0.000185 0.907705 5 1 0 -1.781615 1.394118 0.001599 6 1 0 -1.781784 -1.393915 0.002034 7 1 0 1.784344 -0.000005 -0.896486 8 8 0 0.309222 -1.156623 -0.002344 9 8 0 0.309364 1.156589 -0.002247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8932703 8.5743322 4.4927826 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 177.3439153044 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000083 0.000066 Ang= -0.01 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) = -267.110219470 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 -0.000020837 -0.000025791 -0.000027462 2 6 0.000055605 -0.000043741 0.000020943 3 6 -0.000054956 0.000035560 0.000022653 4 1 -0.000015163 -0.000030125 0.000036933 5 1 -0.000010103 0.000035174 0.000004150 6 1 0.000036487 -0.000000145 -0.000013930 7 1 -0.000014298 -0.000006457 0.000015787 8 8 -0.000001800 0.000023044 -0.000023948 9 8 0.000025064 0.000012482 -0.000035125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055605 RMS 0.000027955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049320 RMS 0.000020783 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 4 5 6 7 8 DE= -7.47D-07 DEPred=-6.26D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.02D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00192 0.01151 0.01871 0.03522 0.06831 Eigenvalues --- 0.09765 0.11469 0.12864 0.14506 0.16000 Eigenvalues --- 0.22460 0.23060 0.23804 0.26577 0.31527 Eigenvalues --- 0.31737 0.32053 0.34714 0.34805 0.38118 Eigenvalues --- 0.56559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.85184341D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17113 -0.13254 -0.05584 0.01725 Iteration 1 RMS(Cart)= 0.00194526 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07708 0.00005 0.00005 0.00017 0.00022 2.07730 R2 2.07674 0.00000 0.00002 -0.00004 -0.00002 2.07673 R3 2.70408 0.00004 0.00006 -0.00001 0.00005 2.70413 R4 2.70407 0.00005 0.00006 0.00001 0.00006 2.70413 R5 2.51049 0.00003 0.00017 -0.00006 0.00010 2.51059 R6 2.03760 0.00000 0.00001 -0.00001 0.00000 2.03760 R7 2.62205 0.00001 0.00003 -0.00008 -0.00006 2.62200 R8 2.03760 0.00000 0.00001 -0.00001 0.00000 2.03760 R9 2.62205 0.00002 0.00002 -0.00007 -0.00005 2.62200 A1 1.92563 -0.00001 -0.00011 -0.00013 -0.00024 1.92539 A2 1.91376 0.00002 -0.00017 0.00009 -0.00007 1.91369 A3 1.91383 0.00001 0.00022 0.00003 0.00025 1.91409 A4 1.91386 0.00000 0.00023 0.00000 0.00023 1.91409 A5 1.91377 0.00002 -0.00017 0.00011 -0.00006 1.91371 A6 1.88247 -0.00002 -0.00001 -0.00010 -0.00012 1.88236 A7 2.31421 -0.00004 -0.00021 -0.00032 -0.00052 2.31370 A8 1.93355 0.00000 -0.00002 -0.00002 -0.00004 1.93351 A9 2.03542 0.00004 0.00020 0.00034 0.00056 2.03597 A10 2.31422 -0.00004 -0.00021 -0.00033 -0.00052 2.31370 A11 1.93354 0.00000 -0.00002 0.00000 -0.00002 1.93352 A12 2.03543 0.00004 0.00020 0.00033 0.00054 2.03597 A13 1.83759 0.00001 0.00003 0.00004 0.00006 1.83765 A14 1.83759 0.00001 0.00002 0.00005 0.00006 1.83765 D1 2.07575 -0.00001 -0.00038 -0.00455 -0.00493 2.07081 D2 -2.09062 -0.00001 -0.00048 -0.00465 -0.00513 -2.09575 D3 -0.00745 -0.00001 -0.00055 -0.00458 -0.00513 -0.01258 D4 -2.07577 0.00001 0.00051 0.00451 0.00502 -2.07075 D5 2.09061 0.00001 0.00060 0.00459 0.00519 2.09580 D6 0.00738 0.00001 0.00043 0.00458 0.00501 0.01239 D7 -0.00046 0.00000 -0.00026 -0.00005 -0.00031 -0.00077 D8 3.14034 0.00000 -0.00031 -0.00062 -0.00092 3.13942 D9 -3.14092 0.00001 -0.00018 0.00057 0.00040 -3.14052 D10 -0.00012 0.00001 -0.00023 0.00001 -0.00022 -0.00034 D11 -0.00458 -0.00001 -0.00013 -0.00289 -0.00302 -0.00760 D12 3.13795 -0.00001 -0.00007 -0.00238 -0.00244 3.13550 D13 0.00476 0.00000 0.00048 0.00288 0.00336 0.00813 D14 -3.13748 0.00000 0.00044 0.00241 0.00286 -3.13463 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005628 0.001800 NO RMS Displacement 0.001945 0.001200 NO Predicted change in Energy=-2.377675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762695 0.875012 -0.001230 2 6 0 0.051290 2.190044 -0.011281 3 6 0 -1.012139 2.986035 0.012316 4 1 0 -2.122681 0.367915 0.905214 5 1 0 1.111021 2.388783 -0.021152 6 1 0 -1.120024 4.058746 0.028965 7 1 0 -2.155130 0.376636 -0.898627 8 8 0 -2.183649 2.242582 0.013203 9 8 0 -0.332087 0.856657 -0.027446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240525 0.000000 3 C 2.240522 1.328547 0.000000 4 H 1.099262 2.980984 2.980792 0.000000 5 H 3.248099 1.078251 2.205819 3.924142 0.000000 6 H 3.248092 2.205820 1.078251 3.923693 2.787265 7 H 1.098956 2.990672 2.990854 1.804154 3.935282 8 O 1.430964 2.235690 1.387501 2.076963 3.298091 9 O 1.430966 1.387502 2.235688 2.077246 2.104759 6 7 8 9 6 H 0.000000 7 H 3.935709 0.000000 8 O 2.104757 2.077017 0.000000 9 O 3.298090 2.076743 2.313162 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 1.151857 0.000013 0.003682 2 6 0 -0.987937 0.664262 0.001173 3 6 0 -0.987918 -0.664285 0.001285 4 1 0 1.771761 -0.000327 0.911479 5 1 0 -1.782088 1.393609 0.002638 6 1 0 -1.782046 -1.393656 0.003482 7 1 0 1.787764 0.000363 -0.892603 8 8 0 0.309302 -1.156577 -0.003986 9 8 0 0.309273 1.156586 -0.003743 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8924401 8.5747334 4.4927100 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 177.3418417011 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000165 -0.000035 Ang= -0.02 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) = -267.110219962 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 -0.000011116 -0.000013260 -0.000048654 2 6 -0.000037517 0.000040936 0.000049346 3 6 0.000050860 -0.000023557 0.000024337 4 1 0.000024653 -0.000016507 0.000042830 5 1 -0.000000187 -0.000021912 0.000007761 6 1 -0.000020721 -0.000006074 -0.000024569 7 1 -0.000002095 0.000042488 0.000045544 8 8 -0.000040582 0.000027979 -0.000043235 9 8 0.000036705 -0.000030093 -0.000053361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053361 RMS 0.000033069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055686 RMS 0.000021854 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 4 5 6 7 8 9 DE= -4.92D-07 DEPred=-2.38D-07 R= 2.07D+00 Trust test= 2.07D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 0 1 1 0 Eigenvalues --- -0.27646 0.00025 0.01129 0.01831 0.03474 Eigenvalues --- 0.06823 0.09916 0.11476 0.13269 0.16000 Eigenvalues --- 0.20929 0.22492 0.23802 0.25260 0.30925 Eigenvalues --- 0.31475 0.31558 0.34714 0.34775 0.36046 Eigenvalues --- 0.55369 Use linear search instead of GDIIS. RFO step: Lambda=-2.76456180D-01 EMin=-2.76456151D-01 I= 1 Eig= -2.76D-01 Dot1= -5.26D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.26D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.88D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13344519 RMS(Int)= 0.01360535 Iteration 2 RMS(Cart)= 0.01556848 RMS(Int)= 0.00215037 Iteration 3 RMS(Cart)= 0.00031331 RMS(Int)= 0.00212835 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00212835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07730 0.00003 0.00000 -0.04990 -0.04990 2.02740 R2 2.07673 -0.00006 0.00000 -0.12225 -0.12225 1.95448 R3 2.70413 0.00001 0.00000 -0.09250 -0.09113 2.61300 R4 2.70413 0.00001 0.00000 -0.11904 -0.11775 2.58639 R5 2.51059 -0.00002 0.00000 -0.07211 -0.07370 2.43689 R6 2.03760 0.00000 0.00000 0.00247 0.00247 2.04007 R7 2.62200 0.00000 0.00000 -0.00689 -0.00752 2.61448 R8 2.03760 0.00000 0.00000 0.00399 0.00399 2.04159 R9 2.62200 0.00000 0.00000 -0.01996 -0.02051 2.60149 A1 1.92539 0.00001 0.00000 0.09711 0.09696 2.02235 A2 1.91369 0.00002 0.00000 0.00984 0.01367 1.92736 A3 1.91409 -0.00003 0.00000 -0.13296 -0.13354 1.78055 A4 1.91409 -0.00004 0.00000 -0.11948 -0.11934 1.79475 A5 1.91371 0.00002 0.00000 -0.00641 -0.00301 1.91069 A6 1.88236 0.00002 0.00000 0.15226 0.15592 2.03828 A7 2.31370 0.00001 0.00000 0.20595 0.20689 2.52059 A8 1.93351 0.00002 0.00000 0.04230 0.03973 1.97324 A9 2.03597 -0.00003 0.00000 -0.24831 -0.24717 1.78881 A10 2.31370 0.00001 0.00000 0.21562 0.21683 2.53053 A11 1.93352 0.00001 0.00000 0.02016 0.01774 1.95126 A12 2.03597 -0.00003 0.00000 -0.23578 -0.23458 1.80140 A13 1.83765 -0.00003 0.00000 -0.10191 -0.10170 1.73595 A14 1.83765 -0.00003 0.00000 -0.11325 -0.11345 1.72420 D1 2.07081 -0.00003 0.00000 -0.08334 -0.08027 1.99055 D2 -2.09575 -0.00002 0.00000 -0.03280 -0.02879 -2.12453 D3 -0.01258 -0.00001 0.00000 -0.01867 -0.01985 -0.03243 D4 -2.07075 0.00001 0.00000 0.01658 0.02162 -2.04913 D5 2.09580 0.00000 0.00000 -0.01509 -0.01311 2.08269 D6 0.01239 0.00003 0.00000 0.04261 0.04124 0.05363 D7 -0.00077 0.00000 0.00000 0.00135 0.00067 -0.00010 D8 3.13942 0.00000 0.00000 0.00143 -0.00066 3.13876 D9 -3.14052 0.00003 0.00000 0.04313 0.04359 -3.09693 D10 -0.00034 0.00002 0.00000 0.04321 0.04227 0.04193 D11 -0.00760 -0.00003 0.00000 -0.05210 -0.04790 -0.05551 D12 3.13550 -0.00001 0.00000 -0.01814 -0.02275 3.11276 D13 0.00813 -0.00001 0.00000 -0.01497 -0.01445 -0.00633 D14 -3.13463 -0.00001 0.00000 -0.01453 -0.01490 3.13366 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.466199 0.001800 NO RMS Displacement 0.144236 0.001200 NO Predicted change in Energy=-4.975396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693633 0.965058 -0.010361 2 6 0 0.009279 2.175706 0.011752 3 6 0 -1.015581 2.958328 0.001721 4 1 0 -1.943802 0.463188 0.904273 5 1 0 1.088285 2.142081 0.019532 6 1 0 -1.342630 3.987982 -0.004160 7 1 0 -2.098952 0.561464 -0.872066 8 8 0 -2.197588 2.252689 -0.007810 9 8 0 -0.331470 0.835915 -0.042919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.089513 0.000000 3 C 2.105475 1.289548 0.000000 4 H 1.072853 2.746604 2.811035 0.000000 5 H 3.020818 1.079558 2.256729 3.577010 0.000000 6 H 3.043241 2.261030 1.080363 3.689286 3.052418 7 H 1.034266 2.798490 2.771669 1.785808 3.667666 8 O 1.382741 2.208295 1.376647 2.024504 3.287847 9 O 1.368658 1.383524 2.230389 1.906754 1.930201 6 7 8 9 6 H 0.000000 7 H 3.614735 0.000000 8 O 1.934479 1.901817 0.000000 9 O 3.310509 1.971497 2.343262 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 0.142041 -1.032517 0.008341 2 6 0 0.509480 1.024428 0.013708 3 6 0 -0.770111 0.865095 -0.000235 4 1 0 0.311178 -1.557793 0.928390 5 1 0 1.303140 1.756227 0.018289 6 1 0 -1.724674 1.370848 -0.014584 7 1 0 0.139002 -1.612102 -0.848268 8 8 0 -1.119509 -0.466474 0.000611 9 8 0 1.204871 -0.170928 -0.027450 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1213407 8.3901565 4.7253871 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 182.0853245690 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= 1.58D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.752030 0.004219 -0.002623 0.659110 Ang= 82.47 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) = -267.071972502 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0061 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 -0.045730686 -0.055154415 0.023910922 2 6 0.081718685 -0.031329141 -0.003163756 3 6 -0.049814485 0.061116557 0.002854205 4 1 -0.024023561 -0.011870441 0.012203980 5 1 0.001981566 0.029317653 0.000561060 6 1 0.027428954 0.008897631 0.001310272 7 1 -0.020787867 -0.036567293 -0.034406925 8 8 0.010106695 0.012420237 0.004409108 9 8 0.019120700 0.023169212 -0.007678867 ------------------------------------------------------------------- Cartesian Forces: Max 0.081718685 RMS 0.031242011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061939026 RMS 0.027113119 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 10 9 ITU= 0 0 0 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99925. Iteration 1 RMS(Cart)= 0.13616768 RMS(Int)= 0.01334102 Iteration 2 RMS(Cart)= 0.01559542 RMS(Int)= 0.00023128 Iteration 3 RMS(Cart)= 0.00025252 RMS(Int)= 0.00000158 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02740 0.02156 0.04987 0.00000 0.04987 2.07727 R2 1.95448 0.05108 0.12216 0.00000 0.12216 2.07664 R3 2.61300 0.04632 0.09106 0.00000 0.09106 2.70406 R4 2.58639 0.06056 0.11766 0.00000 0.11766 2.70405 R5 2.43689 0.04391 0.07364 0.00000 0.07364 2.51054 R6 2.04007 0.00107 -0.00247 0.00000 -0.00247 2.03760 R7 2.61448 0.03125 0.00751 0.00000 0.00751 2.62199 R8 2.04159 0.00017 -0.00399 0.00000 -0.00399 2.03760 R9 2.60149 0.03769 0.02050 0.00000 0.02050 2.62198 A1 2.02235 -0.01556 -0.09688 0.00000 -0.09688 1.92546 A2 1.92736 0.00413 -0.01366 0.00000 -0.01366 1.91370 A3 1.78055 0.03123 0.13344 0.00000 0.13344 1.91399 A4 1.79475 0.02699 0.11925 0.00000 0.11925 1.91401 A5 1.91069 0.00973 0.00301 0.00000 0.00301 1.91370 A6 2.03828 -0.06194 -0.15581 0.00000 -0.15581 1.88247 A7 2.52059 -0.02125 -0.20674 0.00000 -0.20674 2.31385 A8 1.97324 -0.01736 -0.03970 0.00000 -0.03970 1.93354 A9 1.78881 0.03866 0.24698 0.00000 0.24698 2.03579 A10 2.53053 -0.02498 -0.21667 0.00000 -0.21667 2.31386 A11 1.95126 -0.00893 -0.01773 0.00000 -0.01773 1.93353 A12 1.80140 0.03391 0.23440 0.00000 0.23440 2.03580 A13 1.73595 0.04214 0.10162 0.00000 0.10162 1.83757 A14 1.72420 0.04620 0.11336 0.00000 0.11336 1.83757 D1 1.99055 0.00247 0.08021 0.00000 0.08020 2.07075 D2 -2.12453 0.00247 0.02876 0.00000 0.02876 -2.09577 D3 -0.03243 -0.00036 0.01983 0.00000 0.01984 -0.01259 D4 -2.04913 0.00543 -0.02160 0.00000 -0.02160 -2.07074 D5 2.08269 0.00128 0.01310 0.00000 0.01310 2.09579 D6 0.05363 -0.00092 -0.04121 0.00000 -0.04121 0.01242 D7 -0.00010 0.00129 -0.00067 0.00000 -0.00066 -0.00077 D8 3.13876 -0.00106 0.00066 0.00000 0.00066 3.13942 D9 -3.09693 -0.00162 -0.04356 0.00000 -0.04356 -3.14049 D10 0.04193 -0.00398 -0.04224 0.00000 -0.04224 -0.00030 D11 -0.05551 0.00140 0.04787 0.00000 0.04786 -0.00764 D12 3.11276 0.00069 0.02273 0.00000 0.02273 3.13549 D13 -0.00633 0.00308 0.01444 0.00000 0.01444 0.00811 D14 3.13366 0.00163 0.01489 0.00000 0.01489 -3.13464 Item Value Threshold Converged? Maximum Force 0.061939 0.000450 NO RMS Force 0.027113 0.000300 NO Maximum Displacement 0.466026 0.001800 NO RMS Displacement 0.144130 0.001200 NO Predicted change in Energy=-1.591041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762604 0.875045 -0.001177 2 6 0 0.051243 2.190078 -0.011136 3 6 0 -1.012197 2.986016 0.012082 4 1 0 -2.122650 0.368116 0.905312 5 1 0 1.111000 2.388692 -0.020841 6 1 0 -1.120298 4.058711 0.028483 7 1 0 -2.154864 0.376547 -0.898524 8 8 0 -2.183684 2.242542 0.012896 9 8 0 -0.332039 0.856664 -0.027134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240413 0.000000 3 C 2.240421 1.328519 0.000000 4 H 1.099242 2.980811 2.980666 0.000000 5 H 3.247940 1.078252 2.205867 3.923899 0.000000 6 H 3.247949 2.205871 1.078253 3.923523 2.787488 7 H 1.098908 2.990528 2.990689 1.804143 3.935089 8 O 1.430928 2.235672 1.387493 2.076922 3.298097 9 O 1.430919 1.387499 2.235687 2.077120 2.104640 6 7 8 9 6 H 0.000000 7 H 3.935480 0.000000 8 O 2.104639 2.076886 0.000000 9 O 3.298114 2.076662 2.313190 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 1.151777 -0.000070 0.003685 2 6 0 -0.987857 0.664318 0.001184 3 6 0 -0.987946 -0.664200 0.001284 4 1 0 1.771624 -0.000381 0.911497 5 1 0 -1.781838 1.393853 0.002650 6 1 0 -1.782017 -1.393635 0.003470 7 1 0 1.787635 0.000168 -0.892575 8 8 0 0.309220 -1.156613 -0.003983 9 8 0 0.309375 1.156577 -0.003762 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8932609 8.5745597 4.4928706 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 177.3450675093 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= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000038 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.752055 -0.004216 0.002621 -0.659081 Ang= -82.46 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110219982 A.U. after 6 cycles NFock= 6 Conv=0.67D-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 -0.000039745 -0.000049256 -0.000035226 2 6 0.000020878 0.000018062 0.000045170 3 6 0.000014704 0.000019345 0.000027870 4 1 0.000008577 -0.000024990 0.000048926 5 1 -0.000004148 -0.000002322 0.000007827 6 1 -0.000000731 -0.000005050 -0.000023884 7 1 -0.000014422 0.000018393 0.000026389 8 8 -0.000027388 0.000033246 -0.000040970 9 8 0.000042275 -0.000007429 -0.000056103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056103 RMS 0.000029158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049621 RMS 0.000020278 Search for a local minimum. Step number 11 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 4 5 6 7 8 10 11 ITU= 0 0 0 0 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00142 0.01047 0.01811 0.03107 0.06818 Eigenvalues --- 0.08648 0.10827 0.11481 0.12132 0.16000 Eigenvalues --- 0.22481 0.23262 0.23813 0.28602 0.31252 Eigenvalues --- 0.31367 0.31551 0.34714 0.34773 0.45285 Eigenvalues --- 0.56867 RFO step: Lambda=-1.41816207D-03 EMin=-1.41665110D-03 I= 1 Eig= -1.42D-03 Dot1= 2.78D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.78D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.50D-07. Quartic linear search produced a step of -0.00108. Iteration 1 RMS(Cart)= 0.07583297 RMS(Int)= 0.00985564 Iteration 2 RMS(Cart)= 0.00959936 RMS(Int)= 0.00252906 Iteration 3 RMS(Cart)= 0.00006557 RMS(Int)= 0.00252826 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00252826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07727 0.00005 0.00000 0.00671 0.00671 2.08398 R2 2.07664 -0.00002 0.00000 -0.00820 -0.00820 2.06844 R3 2.70406 0.00004 0.00000 0.00067 -0.00049 2.70357 R4 2.70405 0.00005 0.00000 0.00052 -0.00058 2.70347 R5 2.51054 0.00001 0.00000 0.00043 0.00183 2.51236 R6 2.03760 0.00000 0.00000 0.00045 0.00045 2.03805 R7 2.62199 0.00002 0.00000 0.00171 0.00226 2.62425 R8 2.03760 -0.00001 0.00000 0.00046 0.00046 2.03806 R9 2.62198 0.00003 0.00000 0.00155 0.00198 2.62397 A1 1.92546 0.00000 0.00000 0.00280 0.00269 1.92815 A2 1.91370 0.00003 0.00000 -0.00197 -0.00027 1.91343 A3 1.91399 -0.00001 0.00000 0.00018 0.00189 1.91588 A4 1.91401 -0.00002 0.00000 0.00058 0.00265 1.91666 A5 1.91370 0.00002 0.00000 -0.00202 0.00005 1.91375 A6 1.88247 -0.00002 0.00000 0.00037 -0.00724 1.87523 A7 2.31385 0.00000 0.00000 0.00170 0.00307 2.31692 A8 1.93354 0.00000 0.00000 0.00011 -0.00298 1.93057 A9 2.03579 0.00000 0.00000 -0.00185 -0.00048 2.03530 A10 2.31386 0.00000 0.00000 0.00180 0.00307 2.31693 A11 1.93353 0.00001 0.00000 -0.00012 -0.00345 1.93008 A12 2.03580 0.00000 0.00000 -0.00173 -0.00047 2.03532 A13 1.83757 0.00000 0.00000 -0.00180 -0.00984 1.82773 A14 1.83757 0.00001 0.00000 -0.00192 -0.00971 1.82786 D1 2.07075 -0.00003 0.00000 -0.22383 -0.22486 1.84589 D2 -2.09577 -0.00002 0.00000 -0.22125 -0.22001 -2.31578 D3 -0.01259 -0.00001 0.00000 -0.22314 -0.22272 -0.23532 D4 -2.07074 0.00001 0.00000 0.22182 0.22285 -1.84789 D5 2.09579 0.00000 0.00000 0.21952 0.21828 2.31407 D6 0.01242 0.00003 0.00000 0.21976 0.21932 0.23175 D7 -0.00077 0.00000 0.00000 0.00953 0.00954 0.00877 D8 3.13942 0.00000 0.00000 -0.03650 -0.03631 3.10311 D9 -3.14049 0.00003 0.00000 0.03996 0.03979 -3.10070 D10 -0.00030 0.00002 0.00000 -0.00607 -0.00606 -0.00636 D11 -0.00764 -0.00003 0.00000 -0.13475 -0.13424 -0.14189 D12 3.13549 -0.00001 0.00000 -0.10968 -0.10940 3.02609 D13 0.00811 0.00000 0.00000 0.14416 0.14362 0.15174 D14 -3.13464 -0.00001 0.00000 0.10624 0.10598 -3.02866 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.239101 0.001800 NO RMS Displacement 0.083195 0.001200 NO Predicted change in Energy=-2.533917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760659 0.878412 -0.025820 2 6 0 0.048994 2.185985 0.001247 3 6 0 -1.015334 2.982223 0.028565 4 1 0 -2.053202 0.462550 0.952766 5 1 0 1.109022 2.378944 0.048629 6 1 0 -1.127251 4.052573 0.099108 7 1 0 -2.209866 0.298326 -0.838101 8 8 0 -2.181994 2.242807 -0.113630 9 8 0 -0.335802 0.860591 -0.152801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.232784 0.000000 3 C 2.232597 1.329486 0.000000 4 H 1.102794 2.880078 2.877512 0.000000 5 H 3.239168 1.078489 2.208446 3.806533 0.000000 6 H 3.239153 2.208456 1.078494 3.804521 2.793654 7 H 1.094571 3.061080 3.062895 1.805192 4.016253 8 O 1.430667 2.234666 1.388543 2.079208 3.297825 9 O 1.430615 1.388693 2.235168 2.080908 2.105585 6 7 8 9 6 H 0.000000 7 H 4.018058 0.000000 8 O 2.105467 2.075245 0.000000 9 O 3.298272 2.073137 2.306616 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 1.145740 -0.001525 0.068519 2 6 0 -0.984460 0.665893 0.022398 3 6 0 -0.986008 -0.663587 0.025936 4 1 0 1.614502 -0.004657 1.066721 5 1 0 -1.774968 1.398967 0.051326 6 1 0 -1.778459 -1.394684 0.051819 7 1 0 1.911162 -0.000006 -0.713922 8 8 0 0.309407 -1.153575 -0.073375 9 8 0 0.312609 1.153037 -0.071259 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9108334 8.5674310 4.5162190 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 177.4488997758 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000125 0.007247 0.000608 Ang= -0.83 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) = -267.110409581 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 0.000943713 0.001326074 -0.000208010 2 6 -0.000073528 -0.000388548 0.000602564 3 6 -0.000158459 -0.000165427 -0.000501099 4 1 0.000486993 0.000311778 0.000284057 5 1 -0.000181637 0.000255388 0.000061485 6 1 0.000311865 -0.000114291 0.000129645 7 1 -0.000162211 0.000159077 -0.000232319 8 8 -0.000416922 -0.001042625 0.000026718 9 8 -0.000749814 -0.000341426 -0.000163041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326074 RMS 0.000480437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025016 RMS 0.000375925 Search for a local minimum. Step number 12 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 9 11 12 ITU= 0 0 0 0 0 1 1 1 0 1 1 0 Eigenvalues --- -0.00043 0.01024 0.01811 0.03022 0.06864 Eigenvalues --- 0.08601 0.10451 0.11422 0.12047 0.15987 Eigenvalues --- 0.22249 0.23240 0.23675 0.27417 0.31142 Eigenvalues --- 0.31336 0.31443 0.34714 0.34769 0.44473 Eigenvalues --- 0.56763 Use linear search instead of GDIIS. RFO step: Lambda=-6.76587360D-04 EMin=-4.25902145D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08593559 RMS(Int)= 0.06687113 Iteration 2 RMS(Cart)= 0.06390244 RMS(Int)= 0.00785709 Iteration 3 RMS(Cart)= 0.00323913 RMS(Int)= 0.00726997 Iteration 4 RMS(Cart)= 0.00000261 RMS(Int)= 0.00726997 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00726997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08398 0.00001 0.00000 0.01277 0.01277 2.09675 R2 2.06844 0.00015 0.00000 -0.01014 -0.01014 2.05830 R3 2.70357 -0.00103 0.00000 -0.01452 -0.01724 2.68633 R4 2.70347 -0.00089 0.00000 -0.01232 -0.01554 2.68793 R5 2.51236 -0.00018 0.00000 0.00280 0.00654 2.51890 R6 2.03805 -0.00013 0.00000 -0.00060 -0.00060 2.03745 R7 2.62425 -0.00026 0.00000 0.00175 0.00268 2.62693 R8 2.03806 -0.00014 0.00000 -0.00067 -0.00067 2.03738 R9 2.62397 -0.00005 0.00000 0.00382 0.00538 2.62934 A1 1.92815 0.00041 0.00000 0.01350 0.01316 1.94132 A2 1.91343 -0.00020 0.00000 -0.00242 0.00167 1.91511 A3 1.91588 -0.00062 0.00000 -0.00783 -0.00382 1.91206 A4 1.91666 -0.00050 0.00000 0.00248 0.00894 1.92560 A5 1.91375 -0.00004 0.00000 0.00962 0.01616 1.92991 A6 1.87523 0.00097 0.00000 -0.01618 -0.03816 1.83707 A7 2.31692 -0.00030 0.00000 -0.00477 -0.00077 2.31615 A8 1.93057 0.00000 0.00000 -0.01167 -0.02135 1.90922 A9 2.03530 0.00029 0.00000 0.01455 0.01813 2.05343 A10 2.31693 -0.00036 0.00000 -0.00558 -0.00126 2.31566 A11 1.93008 0.00012 0.00000 -0.00954 -0.01809 1.91198 A12 2.03532 0.00025 0.00000 0.01418 0.01826 2.05358 A13 1.82773 -0.00060 0.00000 -0.03346 -0.05451 1.77322 A14 1.82786 -0.00050 0.00000 -0.03285 -0.05548 1.77238 D1 1.84589 -0.00029 0.00000 -0.37695 -0.37950 1.46639 D2 -2.31578 -0.00024 0.00000 -0.36017 -0.35612 -2.67190 D3 -0.23532 0.00000 0.00000 -0.35674 -0.35423 -0.58955 D4 -1.84789 0.00019 0.00000 0.38557 0.38825 -1.45964 D5 2.31407 0.00011 0.00000 0.36768 0.36376 2.67783 D6 0.23175 0.00017 0.00000 0.36878 0.36661 0.59836 D7 0.00877 -0.00015 0.00000 -0.02913 -0.02897 -0.02020 D8 3.10311 0.00016 0.00000 -0.05487 -0.05247 3.05064 D9 -3.10070 -0.00004 0.00000 0.04704 0.04472 -3.05599 D10 -0.00636 0.00027 0.00000 0.02131 0.02122 0.01486 D11 -0.14189 -0.00017 0.00000 -0.24304 -0.23806 -0.37995 D12 3.02609 -0.00007 0.00000 -0.18017 -0.17671 2.84937 D13 0.15174 -0.00025 0.00000 0.21008 0.20548 0.35722 D14 -3.02866 -0.00001 0.00000 0.18847 0.18558 -2.84308 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.403345 0.001800 NO RMS Displacement 0.147748 0.001200 NO Predicted change in Energy=-1.034473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745871 0.899318 -0.068117 2 6 0 0.030509 2.157345 0.028055 3 6 0 -1.035595 2.957323 0.042248 4 1 0 -1.899019 0.657169 1.003805 5 1 0 1.083133 2.339115 0.174330 6 1 0 -1.154003 4.014122 0.219830 7 1 0 -2.284089 0.203534 -0.710440 8 8 0 -2.165969 2.233140 -0.323508 9 8 0 -0.355190 0.881344 -0.366242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.178854 0.000000 3 C 2.179921 1.332945 0.000000 4 H 1.109554 2.631671 2.638333 0.000000 5 H 3.183561 1.078173 2.211027 3.522812 0.000000 6 H 3.183587 2.210762 1.078138 3.526869 2.795085 7 H 1.089207 3.117709 3.115867 1.814580 4.084324 8 O 1.421545 2.225726 1.391389 2.077669 3.288729 9 O 1.422390 1.390112 2.222500 2.076221 2.118039 6 7 8 9 6 H 0.000000 7 H 4.082043 0.000000 8 O 2.119243 2.069533 0.000000 9 O 3.285709 2.073294 2.260111 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 1.104765 0.011994 0.180268 2 6 0 -0.973091 0.656745 0.061029 3 6 0 -0.959769 -0.676108 0.052700 4 1 0 1.271676 0.018233 1.277178 5 1 0 -1.769690 1.379630 0.133983 6 1 0 -1.740542 -1.415303 0.132485 7 1 0 2.049126 0.018771 -0.362417 8 8 0 0.335421 -1.127297 -0.181553 9 8 0 0.309329 1.132658 -0.186598 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0559415 8.5961648 4.6831692 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 178.6108011421 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.000374 0.014857 -0.005976 Ang= 1.84 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) = -267.108511260 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0087 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 0.000410804 0.000037143 -0.004741445 2 6 0.000824731 0.002984178 -0.003794049 3 6 0.001338862 0.001482770 -0.001283553 4 1 0.000680465 0.001370995 -0.002034218 5 1 0.000375849 0.000022499 0.000175373 6 1 -0.000225306 0.000411449 -0.000009550 7 1 0.000599664 0.000313195 -0.002314287 8 8 -0.005115954 0.000479412 0.006790024 9 8 0.001110886 -0.007101642 0.007211706 ------------------------------------------------------------------- Cartesian Forces: Max 0.007211706 RMS 0.002988501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889036 RMS 0.001808320 Search for a local minimum. Step number 13 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 9 11 13 12 DE= 1.90D-03 DEPred=-1.03D-04 R=-1.84D+01 Trust test=-1.84D+01 RLast= 9.97D-01 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 0 0 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77459. Iteration 1 RMS(Cart)= 0.08703962 RMS(Int)= 0.03290502 Iteration 2 RMS(Cart)= 0.03077167 RMS(Int)= 0.00150312 Iteration 3 RMS(Cart)= 0.00085956 RMS(Int)= 0.00127305 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00127305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09675 -0.00236 -0.00989 0.00000 -0.00989 2.08686 R2 2.05830 0.00087 0.00785 0.00000 0.00785 2.06615 R3 2.68633 0.00073 0.01335 0.00000 0.01384 2.70017 R4 2.68793 -0.00025 0.01204 0.00000 0.01260 2.70053 R5 2.51890 0.00219 -0.00506 0.00000 -0.00572 2.51318 R6 2.03745 0.00039 0.00046 0.00000 0.00046 2.03791 R7 2.62693 0.00318 -0.00208 0.00000 -0.00225 2.62468 R8 2.03738 0.00043 0.00052 0.00000 0.00052 2.03791 R9 2.62934 0.00191 -0.00417 0.00000 -0.00445 2.62490 A1 1.94132 0.00161 -0.01020 0.00000 -0.01012 1.93120 A2 1.91511 -0.00291 -0.00130 0.00000 -0.00217 1.91293 A3 1.91206 -0.00220 0.00296 0.00000 0.00210 1.91416 A4 1.92560 0.00026 -0.00692 0.00000 -0.00790 1.91769 A5 1.92991 -0.00062 -0.01252 0.00000 -0.01351 1.91640 A6 1.83707 0.00389 0.02956 0.00000 0.03341 1.87048 A7 2.31615 -0.00023 0.00059 0.00000 -0.00009 2.31606 A8 1.90922 0.00089 0.01654 0.00000 0.01824 1.92746 A9 2.05343 -0.00050 -0.01404 0.00000 -0.01470 2.03873 A10 2.31566 0.00015 0.00098 0.00000 0.00023 2.31590 A11 1.91198 0.00026 0.01402 0.00000 0.01551 1.92750 A12 2.05358 -0.00037 -0.01414 0.00000 -0.01487 2.03871 A13 1.77322 -0.00075 0.04222 0.00000 0.04600 1.81922 A14 1.77238 -0.00123 0.04297 0.00000 0.04702 1.81941 D1 1.46639 0.00125 0.29395 0.00000 0.29448 1.76087 D2 -2.67190 0.00150 0.27584 0.00000 0.27522 -2.39668 D3 -0.58955 0.00315 0.27439 0.00000 0.27431 -0.31524 D4 -1.45964 -0.00143 -0.30073 0.00000 -0.30129 -1.76093 D5 2.67783 -0.00156 -0.28176 0.00000 -0.28117 2.39666 D6 0.59836 -0.00381 -0.28397 0.00000 -0.28397 0.31439 D7 -0.02020 0.00035 0.02244 0.00000 0.02242 0.00221 D8 3.05064 0.00131 0.04064 0.00000 0.04030 3.09095 D9 -3.05599 -0.00162 -0.03464 0.00000 -0.03433 -3.09032 D10 0.01486 -0.00065 -0.01644 0.00000 -0.01644 -0.00158 D11 -0.37995 0.00335 0.18440 0.00000 0.18374 -0.19620 D12 2.84937 0.00173 0.13688 0.00000 0.13641 2.98578 D13 0.35722 -0.00243 -0.15917 0.00000 -0.15855 0.19867 D14 -2.84308 -0.00161 -0.14375 0.00000 -0.14337 -2.98645 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.313072 0.001800 NO RMS Displacement 0.115566 0.001200 NO Predicted change in Energy=-1.200287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758509 0.881677 -0.035902 2 6 0 0.046139 2.181463 0.007560 3 6 0 -1.018518 2.978084 0.031794 4 1 0 -2.021277 0.502911 0.967595 5 1 0 1.105030 2.373574 0.077041 6 1 0 -1.130314 4.046526 0.126193 7 1 0 -2.229417 0.273608 -0.813037 8 8 0 -2.180141 2.241204 -0.160709 9 8 0 -0.339085 0.863365 -0.200571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.224429 0.000000 3 C 2.224206 1.329920 0.000000 4 H 1.104318 2.830797 2.829794 0.000000 5 H 3.230846 1.078418 2.208378 3.750501 0.000000 6 H 3.230661 2.208296 1.078414 3.749531 2.792480 7 H 1.093362 3.080819 3.081267 1.807361 4.039880 8 O 1.428868 2.233429 1.389035 2.078454 3.296422 9 O 1.429061 1.388920 2.233307 2.079497 2.107907 6 7 8 9 6 H 0.000000 7 H 4.040432 0.000000 8 O 2.107994 2.073498 0.000000 9 O 3.296260 2.072747 2.299895 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 1.139421 0.000885 0.092853 2 6 0 -0.982941 0.664136 0.031519 3 6 0 -0.981660 -0.665783 0.032368 4 1 0 1.544355 0.000169 1.120250 5 1 0 -1.775201 1.394745 0.070504 6 1 0 -1.772715 -1.397734 0.070538 7 1 0 1.949893 0.002609 -0.641023 8 8 0 0.313847 -1.149648 -0.097839 9 8 0 0.311747 1.150246 -0.097250 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9349690 8.5716549 4.5410520 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 177.6324571890 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= 2.21D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000085 0.003030 -0.001067 Ang= 0.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000297 -0.011889 0.004908 Ang= -1.47 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110466887 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000932561 0.001189174 -0.000298157 2 6 -0.000027196 -0.000127195 0.000055238 3 6 -0.000105686 0.000024637 -0.000221541 4 1 0.000486115 0.000472837 0.000026896 5 1 -0.000067345 0.000158658 0.000066160 6 1 0.000162095 -0.000021478 0.000081222 7 1 0.000074836 0.000241561 -0.000340751 8 8 -0.000949510 -0.000762469 0.000317110 9 8 -0.000505870 -0.001175725 0.000313824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189174 RMS 0.000489967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379977 RMS 0.000405915 Search for a local minimum. Step number 14 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 12 14 ITU= 0 -1 0 0 0 0 0 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.01038 0.01809 0.03077 0.06968 Eigenvalues --- 0.08626 0.10460 0.11382 0.12056 0.15978 Eigenvalues --- 0.22099 0.23388 0.23733 0.27274 0.31197 Eigenvalues --- 0.31330 0.31391 0.34714 0.34771 0.44206 Eigenvalues --- 0.56842 RFO step: Lambda=-2.77587888D-05 EMin= 1.74554548D-03 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00328788 RMS(Int)= 0.00001117 Iteration 2 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08686 -0.00025 0.00000 -0.00029 -0.00029 2.08657 R2 2.06615 0.00008 0.00000 0.00098 0.00098 2.06714 R3 2.70017 -0.00071 0.00000 -0.00257 -0.00257 2.69760 R4 2.70053 -0.00080 0.00000 -0.00249 -0.00249 2.69804 R5 2.51318 0.00025 0.00000 0.00051 0.00051 2.51369 R6 2.03791 -0.00003 0.00000 -0.00018 -0.00018 2.03773 R7 2.62468 0.00014 0.00000 0.00091 0.00091 2.62559 R8 2.03791 -0.00003 0.00000 -0.00020 -0.00020 2.03771 R9 2.62490 0.00009 0.00000 0.00109 0.00109 2.62598 A1 1.93120 0.00053 0.00000 0.00384 0.00384 1.93504 A2 1.91293 -0.00045 0.00000 -0.00304 -0.00304 1.90989 A3 1.91416 -0.00065 0.00000 -0.00462 -0.00462 1.90954 A4 1.91769 -0.00047 0.00000 -0.00147 -0.00148 1.91622 A5 1.91640 -0.00032 0.00000 0.00040 0.00040 1.91680 A6 1.87048 0.00138 0.00000 0.00487 0.00487 1.87536 A7 2.31606 -0.00025 0.00000 -0.00291 -0.00291 2.31315 A8 1.92746 0.00015 0.00000 0.00034 0.00034 1.92780 A9 2.03873 0.00010 0.00000 0.00251 0.00251 2.04124 A10 2.31590 -0.00022 0.00000 -0.00280 -0.00281 2.31308 A11 1.92750 0.00011 0.00000 0.00069 0.00068 1.92818 A12 2.03871 0.00011 0.00000 0.00248 0.00247 2.04119 A13 1.81922 -0.00078 0.00000 -0.00283 -0.00283 1.81639 A14 1.81941 -0.00081 0.00000 -0.00306 -0.00306 1.81634 D1 1.76087 -0.00015 -0.00003 -0.00347 -0.00350 1.75737 D2 -2.39668 -0.00009 -0.00003 -0.00161 -0.00163 -2.39831 D3 -0.31524 0.00007 -0.00003 0.00092 0.00089 -0.31435 D4 -1.76093 0.00006 0.00003 0.00496 0.00500 -1.75593 D5 2.39666 0.00002 0.00003 0.00292 0.00295 2.39961 D6 0.31439 -0.00004 0.00003 0.00160 0.00163 0.31602 D7 0.00221 -0.00004 0.00000 -0.00616 -0.00616 -0.00394 D8 3.09095 0.00018 0.00000 0.00307 0.00307 3.09402 D9 -3.09032 -0.00015 0.00000 -0.00474 -0.00473 -3.09504 D10 -0.00158 0.00008 0.00000 0.00450 0.00450 0.00292 D11 -0.19620 0.00015 -0.00002 -0.00307 -0.00308 -0.19929 D12 2.98578 0.00007 -0.00001 -0.00174 -0.00174 2.98404 D13 0.19867 -0.00027 0.00002 -0.00389 -0.00387 0.19480 D14 -2.98645 -0.00010 0.00002 0.00355 0.00359 -2.98286 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.010516 0.001800 NO RMS Displacement 0.003290 0.001200 NO Predicted change in Energy=-1.388189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757583 0.882870 -0.037252 2 6 0 0.045032 2.179729 0.008024 3 6 0 -1.019699 2.976783 0.029396 4 1 0 -2.015712 0.507821 0.968674 5 1 0 1.103133 2.374672 0.080101 6 1 0 -1.128676 4.045030 0.128014 7 1 0 -2.230654 0.274195 -0.813328 8 8 0 -2.182369 2.240040 -0.161464 9 8 0 -0.339565 0.861272 -0.202203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221107 0.000000 3 C 2.221123 1.330189 0.000000 4 H 1.104164 2.822196 2.823129 0.000000 5 H 3.228458 1.078320 2.207153 3.741910 0.000000 6 H 3.228326 2.207110 1.078310 3.742377 2.788075 7 H 1.093881 3.079680 3.079055 1.810059 4.040341 8 O 1.427510 2.234654 1.389611 2.074987 3.297120 9 O 1.427743 1.389402 2.234190 2.074934 2.109846 6 7 8 9 6 H 0.000000 7 H 4.039762 0.000000 8 O 2.109989 2.071668 0.000000 9 O 3.296672 2.072282 2.301866 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 1.136786 0.001880 0.093140 2 6 0 -0.982596 0.663537 0.031944 3 6 0 -0.980406 -0.666649 0.030282 4 1 0 1.535016 0.003202 1.122989 5 1 0 -1.777393 1.391153 0.072546 6 1 0 -1.772684 -1.396918 0.072194 7 1 0 1.949563 0.002658 -0.638959 8 8 0 0.316013 -1.150475 -0.097106 9 8 0 0.311835 1.151387 -0.098015 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9517651 8.5617892 4.5428959 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 177.6665144435 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000378 -0.000406 Ang= 0.06 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) = -267.110477829 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 -0.000272956 -0.000502983 0.000218691 2 6 -0.000241784 0.000101782 -0.000192981 3 6 0.000011143 -0.000184494 0.000298539 4 1 -0.000021992 0.000018542 -0.000105941 5 1 0.000060340 -0.000042079 -0.000020506 6 1 -0.000074006 0.000056931 -0.000053163 7 1 0.000212141 0.000175723 0.000137313 8 8 0.000170364 0.000399666 -0.000221352 9 8 0.000156749 -0.000023089 -0.000060600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502983 RMS 0.000192003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286940 RMS 0.000100974 Search for a local minimum. Step number 15 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 12 14 15 DE= -1.09D-05 DEPred=-1.39D-05 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 7.1352D-01 5.3394D-02 Trust test= 7.88D-01 RLast= 1.78D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 0 0 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00157 0.01083 0.01829 0.03327 0.07324 Eigenvalues --- 0.08710 0.10729 0.11439 0.11965 0.15981 Eigenvalues --- 0.22262 0.23054 0.23722 0.28926 0.31280 Eigenvalues --- 0.31364 0.32196 0.34714 0.34795 0.42903 Eigenvalues --- 0.56850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-9.09587363D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82508 0.17492 Iteration 1 RMS(Cart)= 0.00177679 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08657 -0.00010 0.00005 -0.00024 -0.00019 2.08637 R2 2.06714 -0.00029 -0.00017 -0.00072 -0.00089 2.06625 R3 2.69760 0.00028 0.00045 0.00045 0.00090 2.69850 R4 2.69804 0.00009 0.00044 -0.00016 0.00027 2.69831 R5 2.51369 -0.00008 -0.00009 0.00015 0.00006 2.51375 R6 2.03773 0.00005 0.00003 0.00014 0.00018 2.03791 R7 2.62559 0.00001 -0.00016 0.00060 0.00044 2.62603 R8 2.03771 0.00006 0.00003 0.00016 0.00020 2.03791 R9 2.62598 -0.00018 -0.00019 0.00003 -0.00016 2.62582 A1 1.93504 0.00002 -0.00067 0.00153 0.00086 1.93590 A2 1.90989 0.00004 0.00053 -0.00034 0.00019 1.91009 A3 1.90954 0.00013 0.00081 -0.00007 0.00074 1.91028 A4 1.91622 0.00004 0.00026 -0.00037 -0.00011 1.91611 A5 1.91680 -0.00011 -0.00007 -0.00106 -0.00112 1.91567 A6 1.87536 -0.00013 -0.00085 0.00026 -0.00060 1.87476 A7 2.31315 0.00001 0.00051 0.00006 0.00056 2.31372 A8 1.92780 0.00010 -0.00006 0.00033 0.00027 1.92807 A9 2.04124 -0.00010 -0.00044 -0.00032 -0.00076 2.04048 A10 2.31308 0.00007 0.00049 0.00032 0.00081 2.31390 A11 1.92818 -0.00001 -0.00012 -0.00021 -0.00033 1.92784 A12 2.04119 -0.00007 -0.00043 -0.00027 -0.00070 2.04048 A13 1.81639 0.00004 0.00050 -0.00117 -0.00068 1.81571 A14 1.81634 -0.00003 0.00054 -0.00128 -0.00075 1.81559 D1 1.75737 0.00000 0.00061 -0.00626 -0.00565 1.75172 D2 -2.39831 0.00008 0.00029 -0.00482 -0.00453 -2.40284 D3 -0.31435 -0.00011 -0.00016 -0.00614 -0.00630 -0.32065 D4 -1.75593 -0.00003 -0.00087 0.00490 0.00403 -1.75190 D5 2.39961 -0.00007 -0.00052 0.00373 0.00321 2.40282 D6 0.31602 0.00002 -0.00029 0.00461 0.00433 0.32035 D7 -0.00394 0.00006 0.00108 0.00363 0.00470 0.00076 D8 3.09402 -0.00009 -0.00054 -0.00099 -0.00152 3.09250 D9 -3.09504 0.00004 0.00083 0.00200 0.00283 -3.09222 D10 0.00292 -0.00012 -0.00079 -0.00261 -0.00340 -0.00048 D11 -0.19929 0.00002 0.00054 -0.00126 -0.00072 -0.20001 D12 2.98404 0.00000 0.00030 -0.00261 -0.00231 2.98173 D13 0.19480 0.00014 0.00068 0.00526 0.00594 0.20074 D14 -2.98286 0.00002 -0.00063 0.00147 0.00084 -2.98202 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.005814 0.001800 NO RMS Displacement 0.001778 0.001200 NO Predicted change in Energy=-1.494316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757517 0.882904 -0.037389 2 6 0 0.044817 2.179554 0.007669 3 6 0 -1.019937 2.976571 0.031126 4 1 0 -2.014800 0.510216 0.969518 5 1 0 1.103095 2.373673 0.080762 6 1 0 -1.129629 4.044888 0.129334 7 1 0 -2.230454 0.273106 -0.812002 8 8 0 -2.182056 2.240381 -0.164541 9 8 0 -0.339612 0.861118 -0.204515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220752 0.000000 3 C 2.220846 1.330220 0.000000 4 H 1.104062 2.820259 2.820148 0.000000 5 H 3.227917 1.078414 2.207535 3.739468 0.000000 6 H 3.228030 2.207622 1.078415 3.739431 2.789332 7 H 1.093411 3.079490 3.079762 1.810121 4.040044 8 O 1.427985 2.234349 1.389525 2.075460 3.296991 9 O 1.427887 1.389634 2.234616 2.075510 2.109646 6 7 8 9 6 H 0.000000 7 H 4.040330 0.000000 8 O 2.109552 2.071646 0.000000 9 O 3.297268 2.071251 2.301861 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 1.136593 -0.001237 0.094758 2 6 0 -0.980566 0.666146 0.031705 3 6 0 -0.982100 -0.664073 0.031972 4 1 0 1.531533 -0.001879 1.125765 5 1 0 -1.772899 1.396554 0.072799 6 1 0 -1.776020 -1.392777 0.072748 7 1 0 1.950704 -0.001851 -0.635154 8 8 0 0.312590 -1.151246 -0.099253 9 8 0 0.315300 1.150613 -0.099094 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528746 8.5588788 4.5436866 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 177.6613566161 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000053 0.000132 0.001400 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) = -267.110478929 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 -0.000086384 -0.000087507 -0.000047023 2 6 -0.000026028 -0.000044988 0.000020901 3 6 0.000009884 -0.000111696 -0.000074737 4 1 0.000026146 0.000022854 -0.000040365 5 1 -0.000013286 0.000015569 -0.000003145 6 1 0.000031769 -0.000011440 0.000004867 7 1 -0.000009170 0.000048668 0.000032310 8 8 0.000060414 -0.000033439 0.000052003 9 8 0.000006654 0.000201979 0.000055189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201979 RMS 0.000060219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122941 RMS 0.000041171 Search for a local minimum. Step number 16 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 12 14 15 16 DE= -1.10D-06 DEPred=-1.49D-06 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 7.1352D-01 4.5646D-02 Trust test= 7.36D-01 RLast= 1.52D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 0 0 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00202 0.01102 0.01819 0.03376 0.07346 Eigenvalues --- 0.08652 0.10983 0.11628 0.11971 0.15994 Eigenvalues --- 0.22532 0.23354 0.24758 0.28764 0.30813 Eigenvalues --- 0.31334 0.32330 0.34715 0.34836 0.42036 Eigenvalues --- 0.56675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.24660315D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70326 0.24116 0.05558 Iteration 1 RMS(Cart)= 0.00158101 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08637 -0.00005 0.00007 -0.00028 -0.00020 2.08617 R2 2.06625 -0.00005 0.00021 -0.00024 -0.00003 2.06622 R3 2.69850 -0.00007 -0.00012 0.00011 -0.00001 2.69849 R4 2.69831 0.00002 0.00006 0.00012 0.00018 2.69849 R5 2.51375 -0.00011 -0.00005 -0.00018 -0.00022 2.51353 R6 2.03791 -0.00001 -0.00004 0.00002 -0.00002 2.03788 R7 2.62603 -0.00012 -0.00018 -0.00021 -0.00040 2.62563 R8 2.03791 -0.00001 -0.00005 0.00002 -0.00003 2.03788 R9 2.62582 -0.00003 -0.00001 -0.00020 -0.00021 2.62561 A1 1.93590 0.00001 -0.00047 0.00030 -0.00017 1.93573 A2 1.91009 0.00001 0.00011 0.00004 0.00015 1.91024 A3 1.91028 -0.00001 0.00004 -0.00005 -0.00002 1.91026 A4 1.91611 -0.00001 0.00011 -0.00032 -0.00020 1.91591 A5 1.91567 0.00007 0.00031 -0.00008 0.00023 1.91591 A6 1.87476 -0.00007 -0.00009 0.00011 0.00002 1.87478 A7 2.31372 0.00000 -0.00001 -0.00009 -0.00010 2.31362 A8 1.92807 -0.00004 -0.00010 0.00010 0.00000 1.92807 A9 2.04048 0.00004 0.00009 0.00001 0.00010 2.04058 A10 2.31390 -0.00005 -0.00008 -0.00017 -0.00026 2.31364 A11 1.92784 0.00004 0.00006 0.00019 0.00025 1.92809 A12 2.04048 0.00001 0.00007 -0.00003 0.00004 2.04053 A13 1.81571 0.00001 0.00036 0.00021 0.00057 1.81628 A14 1.81559 0.00007 0.00039 0.00031 0.00070 1.81629 D1 1.75172 -0.00001 0.00187 0.00225 0.00412 1.75584 D2 -2.40284 0.00000 0.00144 0.00244 0.00388 -2.39896 D3 -0.32065 0.00004 0.00182 0.00223 0.00405 -0.31660 D4 -1.75190 0.00002 -0.00147 -0.00250 -0.00397 -1.75587 D5 2.40282 -0.00002 -0.00112 -0.00278 -0.00390 2.39892 D6 0.32035 -0.00001 -0.00137 -0.00242 -0.00379 0.31656 D7 0.00076 -0.00001 -0.00105 0.00038 -0.00067 0.00009 D8 3.09250 0.00001 0.00028 0.00004 0.00032 3.09282 D9 -3.09222 0.00000 -0.00058 -0.00002 -0.00060 -3.09282 D10 -0.00048 0.00002 0.00076 -0.00036 0.00040 -0.00008 D11 -0.20001 -0.00001 0.00039 0.00171 0.00209 -0.19791 D12 2.98173 0.00000 0.00078 0.00138 0.00216 2.98389 D13 0.20074 -0.00002 -0.00155 -0.00115 -0.00270 0.19804 D14 -2.98202 -0.00001 -0.00045 -0.00144 -0.00189 -2.98390 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004315 0.001800 NO RMS Displacement 0.001581 0.001200 NO Predicted change in Energy=-2.398661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757689 0.882670 -0.036943 2 6 0 0.044961 2.179784 0.007614 3 6 0 -1.019752 2.976664 0.030771 4 1 0 -2.016272 0.508067 0.968801 5 1 0 1.103253 2.374215 0.079473 6 1 0 -1.129211 4.045083 0.127954 7 1 0 -2.229814 0.274383 -0.813216 8 8 0 -2.182100 2.240351 -0.162260 9 8 0 -0.339468 0.861194 -0.202232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221270 0.000000 3 C 2.221249 1.330101 0.000000 4 H 1.103954 2.822623 2.822574 0.000000 5 H 3.228506 1.078401 2.207367 3.742306 0.000000 6 H 3.228472 2.207375 1.078399 3.742244 2.788915 7 H 1.093396 3.078785 3.078779 1.809915 4.039248 8 O 1.427980 2.234352 1.389413 2.075478 3.296953 9 O 1.427982 1.389425 2.234344 2.075497 2.109511 6 7 8 9 6 H 0.000000 7 H 4.039221 0.000000 8 O 2.109468 2.071485 0.000000 9 O 3.296948 2.071486 2.301948 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 1.137014 0.000051 0.093558 2 6 0 -0.981480 0.665007 0.031464 3 6 0 -0.981400 -0.665094 0.031510 4 1 0 1.535071 0.000040 1.123250 5 1 0 -1.774803 1.394361 0.071842 6 1 0 -1.774624 -1.394554 0.071864 7 1 0 1.948997 0.000097 -0.638697 8 8 0 0.313837 -1.150957 -0.097979 9 8 0 0.313732 1.150991 -0.097952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9517398 8.5606183 4.5428940 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 177.6621944658 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000155 -0.000580 Ang= 0.07 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) = -267.110479144 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 -0.000014709 -0.000018001 0.000000622 2 6 0.000001026 -0.000017893 0.000003804 3 6 -0.000015833 0.000007661 -0.000008497 4 1 0.000009103 0.000008201 -0.000003428 5 1 -0.000004717 0.000001405 0.000001973 6 1 0.000007097 -0.000001912 0.000002717 7 1 -0.000001735 -0.000002364 -0.000000964 8 8 0.000012791 0.000005023 0.000003995 9 8 0.000006977 0.000017880 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018001 RMS 0.000008803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012904 RMS 0.000004707 Search for a local minimum. Step number 17 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 12 14 15 16 17 DE= -2.14D-07 DEPred=-2.40D-07 R= 8.93D-01 Trust test= 8.93D-01 RLast= 1.08D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 -1 0 0 0 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00253 0.01100 0.01829 0.03379 0.07407 Eigenvalues --- 0.08578 0.10559 0.11540 0.11982 0.15975 Eigenvalues --- 0.22594 0.23374 0.24841 0.28135 0.30642 Eigenvalues --- 0.31459 0.32145 0.34717 0.34820 0.41408 Eigenvalues --- 0.56692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.86732 0.09837 0.03160 0.00272 Iteration 1 RMS(Cart)= 0.00032193 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08617 -0.00001 0.00003 -0.00005 -0.00001 2.08616 R2 2.06622 0.00000 0.00003 -0.00006 -0.00003 2.06619 R3 2.69849 0.00001 -0.00002 0.00002 -0.00001 2.69849 R4 2.69849 0.00000 -0.00003 0.00001 -0.00001 2.69848 R5 2.51353 0.00000 0.00003 -0.00002 0.00001 2.51354 R6 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R7 2.62563 -0.00001 0.00003 -0.00007 -0.00004 2.62559 R8 2.03788 0.00000 0.00000 0.00000 -0.00001 2.03787 R9 2.62561 -0.00001 0.00003 -0.00005 -0.00002 2.62560 A1 1.93573 0.00000 -0.00002 0.00010 0.00008 1.93581 A2 1.91024 0.00000 -0.00002 -0.00002 -0.00004 1.91019 A3 1.91026 -0.00001 -0.00001 -0.00007 -0.00008 1.91018 A4 1.91591 0.00000 0.00003 0.00001 0.00004 1.91595 A5 1.91591 0.00000 0.00001 0.00005 0.00006 1.91596 A6 1.87478 -0.00001 0.00000 -0.00007 -0.00007 1.87471 A7 2.31362 0.00000 0.00000 -0.00004 -0.00004 2.31358 A8 1.92807 0.00000 -0.00001 -0.00001 -0.00002 1.92805 A9 2.04058 0.00000 0.00001 0.00004 0.00005 2.04063 A10 2.31364 -0.00001 0.00001 -0.00007 -0.00005 2.31359 A11 1.92809 0.00000 -0.00002 -0.00001 -0.00003 1.92806 A12 2.04053 0.00001 0.00001 0.00008 0.00009 2.04062 A13 1.81628 0.00000 -0.00004 -0.00003 -0.00008 1.81620 A14 1.81629 0.00000 -0.00006 -0.00003 -0.00008 1.81621 D1 1.75584 -0.00001 -0.00034 -0.00049 -0.00084 1.75501 D2 -2.39896 0.00000 -0.00035 -0.00038 -0.00073 -2.39970 D3 -0.31660 0.00000 -0.00032 -0.00035 -0.00068 -0.31728 D4 -1.75587 0.00001 0.00037 0.00049 0.00087 -1.75500 D5 2.39892 0.00000 0.00040 0.00038 0.00078 2.39970 D6 0.31656 0.00000 0.00035 0.00038 0.00073 0.31729 D7 0.00009 0.00000 -0.00006 -0.00007 -0.00012 -0.00003 D8 3.09282 0.00000 0.00000 -0.00003 -0.00003 3.09279 D9 -3.09282 0.00000 0.00000 0.00002 0.00001 -3.09280 D10 -0.00008 0.00000 0.00005 0.00005 0.00010 0.00002 D11 -0.19791 0.00000 -0.00024 -0.00027 -0.00052 -0.19843 D12 2.98389 0.00000 -0.00020 -0.00020 -0.00040 2.98349 D13 0.19804 0.00000 0.00016 0.00019 0.00036 0.19840 D14 -2.98390 0.00000 0.00021 0.00022 0.00043 -2.98348 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-8.617489D-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) 110.9091 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4484 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4499 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7733 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7733 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4168 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5608 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4702 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9165 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5619 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4715 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9137 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0652 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0658 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.6024 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4505 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.1398 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.604 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.448 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1373 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0052 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2057 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2053 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0048 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3396 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9644 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.347 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757689 0.882670 -0.036943 2 6 0 0.044961 2.179784 0.007614 3 6 0 -1.019752 2.976664 0.030771 4 1 0 -2.016272 0.508067 0.968801 5 1 0 1.103253 2.374215 0.079473 6 1 0 -1.129211 4.045083 0.127954 7 1 0 -2.229814 0.274383 -0.813216 8 8 0 -2.182100 2.240351 -0.162260 9 8 0 -0.339468 0.861194 -0.202232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221270 0.000000 3 C 2.221249 1.330101 0.000000 4 H 1.103954 2.822623 2.822574 0.000000 5 H 3.228506 1.078401 2.207367 3.742306 0.000000 6 H 3.228472 2.207375 1.078399 3.742244 2.788915 7 H 1.093396 3.078785 3.078779 1.809915 4.039248 8 O 1.427980 2.234352 1.389413 2.075478 3.296953 9 O 1.427982 1.389425 2.234344 2.075497 2.109511 6 7 8 9 6 H 0.000000 7 H 4.039221 0.000000 8 O 2.109468 2.071485 0.000000 9 O 3.296948 2.071486 2.301948 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 1.137014 0.000051 0.093558 2 6 0 -0.981480 0.665007 0.031464 3 6 0 -0.981400 -0.665094 0.031510 4 1 0 1.535071 0.000040 1.123250 5 1 0 -1.774803 1.394361 0.071842 6 1 0 -1.774624 -1.394554 0.071864 7 1 0 1.948997 0.000097 -0.638697 8 8 0 0.313837 -1.150957 -0.097979 9 8 0 0.313732 1.150991 -0.097952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9517398 8.5606183 4.5428940 ********************************************************************** 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 -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23427 Alpha occ. eigenvalues -- -1.10932 -1.01365 -0.76948 -0.65007 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50516 -0.45207 -0.44143 -0.38873 Alpha occ. eigenvalues -- -0.36712 -0.35247 -0.33773 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11561 0.11924 0.13056 0.14115 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19470 0.32419 0.39147 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53319 0.54519 0.58047 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72950 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83247 0.86841 0.89892 0.96012 Alpha virt. eigenvalues -- 1.00699 1.03436 1.05750 1.05961 1.15358 Alpha virt. eigenvalues -- 1.21343 1.28725 1.39393 1.44132 1.45416 Alpha virt. eigenvalues -- 1.51822 1.57132 1.68540 1.71638 1.86128 Alpha virt. eigenvalues -- 1.91130 1.93709 1.97945 1.99314 2.06395 Alpha virt. eigenvalues -- 2.14253 2.18735 2.24265 2.26735 2.37793 Alpha virt. eigenvalues -- 2.42051 2.52273 2.55132 2.68948 2.71589 Alpha virt. eigenvalues -- 2.72857 2.86861 2.90450 3.10264 3.91142 Alpha virt. eigenvalues -- 4.02916 4.14597 4.29393 4.33732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655066 -0.060692 -0.060691 0.352145 0.006378 0.006379 2 C -0.060692 4.824561 0.629388 0.007484 0.372554 -0.041798 3 C -0.060691 0.629388 4.824561 0.007481 -0.041797 0.372556 4 H 0.352145 0.007484 0.007481 0.673645 -0.000052 -0.000052 5 H 0.006378 0.372554 -0.041797 -0.000052 0.529470 0.000924 6 H 0.006379 -0.041798 0.372556 -0.000052 0.000924 0.529474 7 H 0.370635 0.004576 0.004578 -0.067059 -0.000197 -0.000197 8 O 0.264413 -0.046094 0.249822 -0.054105 0.002674 -0.034820 9 O 0.264413 0.249816 -0.046091 -0.054105 -0.034818 0.002674 7 8 9 1 C 0.370635 0.264413 0.264413 2 C 0.004576 -0.046094 0.249816 3 C 0.004578 0.249822 -0.046091 4 H -0.067059 -0.054105 -0.054105 5 H -0.000197 0.002674 -0.034818 6 H -0.000197 -0.034820 0.002674 7 H 0.593502 -0.032284 -0.032284 8 O -0.032284 8.165777 -0.042677 9 O -0.032284 -0.042677 8.165789 Mulliken charges: 1 1 C 0.201954 2 C 0.060205 3 C 0.060193 4 H 0.134617 5 H 0.164864 6 H 0.164860 7 H 0.158730 8 O -0.472707 9 O -0.472717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495302 2 C 0.225069 3 C 0.225053 8 O -0.472707 9 O -0.472717 Electronic spatial extent (au): = 296.4393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5949 Y= -0.0001 Z= 0.3865 Tot= 0.7094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0488 YY= -30.8551 ZZ= -29.5568 XY= 0.0003 XZ= -0.0999 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7714 YY= -3.0349 ZZ= -1.7366 XY= 0.0003 XZ= -0.0999 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0982 YYY= -0.0011 ZZZ= -0.8334 XYY= -6.3073 XXY= 0.0009 XXZ= -0.3974 XZZ= 3.2724 YZZ= 0.0001 YYZ= 0.3628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6755 YYYY= -155.0411 ZZZZ= -35.1682 XXXY= -0.0014 XXXZ= -3.0343 YYYX= 0.0010 YYYZ= 0.0000 ZZZX= 0.1105 ZZZY= 0.0001 XXYY= -46.7637 XXZZ= -36.6566 YYZZ= -32.2955 XXYZ= -0.0001 YYXZ= -0.0867 ZZXY= -0.0001 N-N= 1.776621944658D+02 E-N=-9.803300418599D+02 KE= 2.647883122130D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C3H4O2|TW2115|15-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.7576892045,0.8826699377,-0.036 942949|C,0.0449613755,2.1797839778,0.007614173|C,-1.0197524249,2.97666 39448,0.0307705974|H,-2.0162721471,0.508066555,0.9688011213|H,1.103253 238,2.3742150405,0.0794729634|H,-1.1292112152,4.045083043,0.1279538823 |H,-2.2298140067,0.2743834251,-0.8132157928|O,-2.1821001143,2.24035108 17,-0.1622599396|O,-0.3394682509,0.8611937444,-0.2022321359||Version=E M64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=7.608e-009|RMSF=8.803e- 006|Dipole=0.1372248,0.1785797,0.1648372|Quadrupole=-0.1748319,1.44290 28,-1.2680709,2.7745957,0.2192922,0.2644461|PG=C01 [X(C3H4O2)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 9 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:19:07 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7576892045,0.8826699377,-0.036942949 C,0,0.0449613755,2.1797839778,0.007614173 C,0,-1.0197524249,2.9766639448,0.0307705974 H,0,-2.0162721471,0.508066555,0.9688011213 H,0,1.103253238,2.3742150405,0.0794729634 H,0,-1.1292112152,4.045083043,0.1279538823 H,0,-2.2298140067,0.2743834251,-0.8132157928 O,0,-2.1821001143,2.2403510817,-0.1622599396 O,0,-0.3394682509,0.8611937444,-0.2022321359 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) 110.9091 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4484 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4499 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7733 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7733 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4168 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5608 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4702 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9165 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5619 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4715 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9137 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0652 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0658 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.6024 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.4505 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.1398 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.604 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.448 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.1373 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0052 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 177.2057 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -177.2053 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0048 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -11.3396 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 170.9644 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 11.347 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -170.9652 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 -1.757689 0.882670 -0.036943 2 6 0 0.044961 2.179784 0.007614 3 6 0 -1.019752 2.976664 0.030771 4 1 0 -2.016272 0.508067 0.968801 5 1 0 1.103253 2.374215 0.079473 6 1 0 -1.129211 4.045083 0.127954 7 1 0 -2.229814 0.274383 -0.813216 8 8 0 -2.182100 2.240351 -0.162260 9 8 0 -0.339468 0.861194 -0.202232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221270 0.000000 3 C 2.221249 1.330101 0.000000 4 H 1.103954 2.822623 2.822574 0.000000 5 H 3.228506 1.078401 2.207367 3.742306 0.000000 6 H 3.228472 2.207375 1.078399 3.742244 2.788915 7 H 1.093396 3.078785 3.078779 1.809915 4.039248 8 O 1.427980 2.234352 1.389413 2.075478 3.296953 9 O 1.427982 1.389425 2.234344 2.075497 2.109511 6 7 8 9 6 H 0.000000 7 H 4.039221 0.000000 8 O 2.109468 2.071485 0.000000 9 O 3.296948 2.071486 2.301948 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 1.137014 0.000051 0.093558 2 6 0 -0.981480 0.665007 0.031464 3 6 0 -0.981400 -0.665094 0.031510 4 1 0 1.535071 0.000040 1.123250 5 1 0 -1.774803 1.394361 0.071842 6 1 0 -1.774624 -1.394554 0.071864 7 1 0 1.948997 0.000097 -0.638697 8 8 0 0.313837 -1.150957 -0.097979 9 8 0 0.313732 1.150991 -0.097952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9517398 8.5606183 4.5428940 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 177.6621944658 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Furan alkene\redone BLY.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) = -267.110479144 A.U. after 1 cycles NFock= 1 Conv=0.18D-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= 5.19D-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= 3.51D-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= 3.55D-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 -- -19.17676 -19.17676 -10.29283 -10.23518 -10.23427 Alpha occ. eigenvalues -- -1.10932 -1.01365 -0.76948 -0.65007 -0.61313 Alpha occ. eigenvalues -- -0.53938 -0.50516 -0.45207 -0.44143 -0.38873 Alpha occ. eigenvalues -- -0.36712 -0.35247 -0.33773 -0.19592 Alpha virt. eigenvalues -- 0.03796 0.11561 0.11924 0.13056 0.14115 Alpha virt. eigenvalues -- 0.16652 0.16678 0.19470 0.32419 0.39147 Alpha virt. eigenvalues -- 0.48286 0.51816 0.53319 0.54519 0.58047 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72950 0.80967 Alpha virt. eigenvalues -- 0.82785 0.83247 0.86841 0.89892 0.96012 Alpha virt. eigenvalues -- 1.00699 1.03436 1.05750 1.05961 1.15358 Alpha virt. eigenvalues -- 1.21343 1.28725 1.39393 1.44132 1.45416 Alpha virt. eigenvalues -- 1.51822 1.57132 1.68540 1.71638 1.86128 Alpha virt. eigenvalues -- 1.91130 1.93709 1.97945 1.99314 2.06395 Alpha virt. eigenvalues -- 2.14253 2.18735 2.24265 2.26735 2.37793 Alpha virt. eigenvalues -- 2.42051 2.52273 2.55132 2.68948 2.71589 Alpha virt. eigenvalues -- 2.72857 2.86861 2.90450 3.10264 3.91142 Alpha virt. eigenvalues -- 4.02916 4.14597 4.29393 4.33732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655066 -0.060692 -0.060691 0.352145 0.006378 0.006379 2 C -0.060692 4.824561 0.629388 0.007484 0.372554 -0.041798 3 C -0.060691 0.629388 4.824561 0.007481 -0.041797 0.372556 4 H 0.352145 0.007484 0.007481 0.673645 -0.000052 -0.000052 5 H 0.006378 0.372554 -0.041797 -0.000052 0.529470 0.000924 6 H 0.006379 -0.041798 0.372556 -0.000052 0.000924 0.529474 7 H 0.370635 0.004576 0.004578 -0.067059 -0.000197 -0.000197 8 O 0.264413 -0.046094 0.249822 -0.054105 0.002674 -0.034820 9 O 0.264413 0.249816 -0.046091 -0.054105 -0.034818 0.002674 7 8 9 1 C 0.370635 0.264413 0.264413 2 C 0.004576 -0.046094 0.249816 3 C 0.004578 0.249822 -0.046091 4 H -0.067059 -0.054105 -0.054105 5 H -0.000197 0.002674 -0.034818 6 H -0.000197 -0.034820 0.002674 7 H 0.593502 -0.032284 -0.032284 8 O -0.032284 8.165777 -0.042677 9 O -0.032284 -0.042677 8.165789 Mulliken charges: 1 1 C 0.201954 2 C 0.060204 3 C 0.060193 4 H 0.134617 5 H 0.164864 6 H 0.164860 7 H 0.158730 8 O -0.472707 9 O -0.472717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495302 2 C 0.225069 3 C 0.225053 8 O -0.472707 9 O -0.472717 APT charges: 1 1 C 0.770092 2 C 0.237579 3 C 0.237591 4 H -0.097178 5 H 0.082471 6 H 0.082465 7 H -0.046225 8 O -0.633398 9 O -0.633397 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626689 2 C 0.320050 3 C 0.320056 8 O -0.633398 9 O -0.633397 Electronic spatial extent (au): = 296.4393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5949 Y= -0.0001 Z= 0.3865 Tot= 0.7094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0488 YY= -30.8551 ZZ= -29.5568 XY= 0.0003 XZ= -0.0999 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7714 YY= -3.0349 ZZ= -1.7366 XY= 0.0003 XZ= -0.0999 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0982 YYY= -0.0011 ZZZ= -0.8334 XYY= -6.3073 XXY= 0.0009 XXZ= -0.3974 XZZ= 3.2724 YZZ= 0.0001 YYZ= 0.3628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6755 YYYY= -155.0411 ZZZZ= -35.1682 XXXY= -0.0014 XXXZ= -3.0343 YYYX= 0.0010 YYYZ= 0.0000 ZZZX= 0.1105 ZZZY= 0.0001 XXYY= -46.7637 XXZZ= -36.6566 YYZZ= -32.2955 XXYZ= -0.0001 YYXZ= -0.0867 ZZXY= -0.0001 N-N= 1.776621944658D+02 E-N=-9.803300409437D+02 KE= 2.647883118921D+02 Exact polarizability: 40.132 0.000 37.496 0.077 -0.001 22.090 Approx polarizability: 51.837 -0.001 68.279 -0.487 -0.002 30.554 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 --- -0.0011 -0.0006 -0.0003 2.8338 5.7909 6.6891 Low frequencies --- 152.0145 509.6975 715.5201 Diagonal vibrational polarizability: 4.9503165 3.8903520 16.6686422 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 -- 152.0145 509.6975 715.5201 Red. masses -- 2.6207 4.5523 1.4435 Frc consts -- 0.0357 0.6968 0.4354 IR Inten -- 11.2916 0.1344 44.2418 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 0.06 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 -- 724.7410 780.2863 885.4623 Red. masses -- 3.6466 1.2718 8.1865 Frc consts -- 1.1285 0.4562 3.7817 IR Inten -- 13.0276 0.2020 15.8840 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 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 0.24 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 -- 944.0042 1008.8997 1023.8254 Red. masses -- 3.4653 4.6391 5.4028 Frc consts -- 1.8195 2.7821 3.3367 IR Inten -- 90.9438 15.7571 15.8136 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 -0.49 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 -- 1121.0660 1167.1700 1205.5433 Red. masses -- 1.7689 1.5615 2.3226 Frc consts -- 1.3099 1.2533 1.9888 IR Inten -- 34.2173 14.4556 171.2147 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 -- 1220.5819 1315.5516 1466.7639 Red. masses -- 1.0786 1.2804 1.3628 Frc consts -- 0.9468 1.3056 1.7274 IR Inten -- 0.7401 2.4693 8.3134 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 -- 1567.5138 1702.7078 2973.7383 Red. masses -- 1.1055 5.8154 1.0725 Frc consts -- 1.6005 9.9337 5.5878 IR Inten -- 7.2857 29.6428 125.8424 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 -- 3115.0903 3300.8189 3326.1868 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2756 6.9877 7.2550 IR Inten -- 50.3876 1.4537 1.6041 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 -- 201.60787 210.81903 397.26686 X -0.00013 0.99999 0.00425 Y 1.00000 0.00013 0.00000 Z 0.00000 -0.00425 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42962 0.41084 0.21802 Rotational constants (GHZ): 8.95174 8.56062 4.54289 Zero-point vibrational energy 180798.7 (Joules/Mol) 43.21193 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.71 733.34 1029.47 1042.74 1122.66 (Kelvin) 1273.98 1358.21 1451.58 1473.05 1612.96 1679.30 1734.51 1756.14 1892.78 2110.34 2255.30 2449.81 4278.54 4481.91 4749.14 4785.63 Zero-point correction= 0.068863 (Hartree/Particle) Thermal correction to Energy= 0.073114 Thermal correction to Enthalpy= 0.074058 Thermal correction to Gibbs Free Energy= 0.041832 Sum of electronic and zero-point Energies= -267.041617 Sum of electronic and thermal Energies= -267.037365 Sum of electronic and thermal Enthalpies= -267.036421 Sum of electronic and thermal Free Energies= -267.068647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.880 14.242 67.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.102 8.281 4.748 Vibration 1 0.619 1.900 2.647 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.573843D-19 -19.241207 -44.304517 Total V=0 0.271218D+13 12.433318 28.628773 Vib (Bot) 0.513513D-31 -31.289449 -72.046618 Vib (Bot) 1 0.133310D+01 0.124862 0.287506 Vib (Bot) 2 0.319667D+00 -0.495303 -1.140476 Vib (V=0) 0.242704D+01 0.385077 0.886672 Vib (V=0) 1 0.192378D+01 0.284156 0.654293 Vib (V=0) 2 0.109345D+01 0.038800 0.089341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465153D+05 4.667596 10.747537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014688 -0.000017989 0.000000624 2 6 0.000001025 -0.000017891 0.000003806 3 6 -0.000015866 0.000007669 -0.000008500 4 1 0.000009103 0.000008203 -0.000003431 5 1 -0.000004703 0.000001408 0.000001973 6 1 0.000007100 -0.000001916 0.000002715 7 1 -0.000001736 -0.000002366 -0.000000962 8 8 0.000012817 0.000005021 0.000003999 9 8 0.000006949 0.000017861 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017989 RMS 0.000008802 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012888 RMS 0.000004706 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 --- 0.00279 0.01130 0.02190 0.03491 0.08373 Eigenvalues --- 0.09254 0.10351 0.10679 0.11507 0.12083 Eigenvalues --- 0.20761 0.26507 0.26675 0.29228 0.32172 Eigenvalues --- 0.34978 0.37904 0.38482 0.38966 0.42464 Eigenvalues --- 0.58843 Angle between quadratic step and forces= 73.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029757 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08617 -0.00001 0.00000 -0.00001 -0.00001 2.08616 R2 2.06622 0.00000 0.00000 -0.00002 -0.00002 2.06620 R3 2.69849 0.00001 0.00000 0.00000 0.00000 2.69849 R4 2.69849 0.00000 0.00000 0.00000 0.00000 2.69849 R5 2.51353 0.00000 0.00000 0.00002 0.00002 2.51355 R6 2.03788 0.00000 0.00000 -0.00001 -0.00001 2.03787 R7 2.62563 -0.00001 0.00000 -0.00003 -0.00003 2.62560 R8 2.03788 0.00000 0.00000 0.00000 0.00000 2.03787 R9 2.62561 -0.00001 0.00000 -0.00001 -0.00001 2.62560 A1 1.93573 0.00000 0.00000 0.00010 0.00010 1.93583 A2 1.91024 0.00000 0.00000 -0.00005 -0.00005 1.91019 A3 1.91026 -0.00001 0.00000 -0.00007 -0.00007 1.91019 A4 1.91591 0.00000 0.00000 0.00004 0.00004 1.91594 A5 1.91591 0.00000 0.00000 0.00004 0.00004 1.91594 A6 1.87478 -0.00001 0.00000 -0.00006 -0.00006 1.87472 A7 2.31362 0.00000 0.00000 -0.00004 -0.00004 2.31358 A8 1.92807 0.00000 0.00000 -0.00001 -0.00001 1.92806 A9 2.04058 0.00000 0.00000 0.00004 0.00004 2.04062 A10 2.31364 -0.00001 0.00000 -0.00006 -0.00006 2.31358 A11 1.92809 0.00000 0.00000 -0.00003 -0.00003 1.92806 A12 2.04053 0.00001 0.00000 0.00009 0.00009 2.04062 A13 1.81628 0.00000 0.00000 -0.00007 -0.00007 1.81621 A14 1.81629 0.00000 0.00000 -0.00008 -0.00008 1.81621 D1 1.75584 -0.00001 0.00000 -0.00078 -0.00078 1.75507 D2 -2.39896 0.00000 0.00000 -0.00066 -0.00066 -2.39962 D3 -0.31660 0.00000 0.00000 -0.00063 -0.00063 -0.31723 D4 -1.75587 0.00001 0.00000 0.00081 0.00081 -1.75507 D5 2.39892 0.00000 0.00000 0.00070 0.00070 2.39962 D6 0.31656 0.00000 0.00000 0.00067 0.00067 0.31723 D7 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D8 3.09282 0.00000 0.00000 -0.00001 -0.00001 3.09281 D9 -3.09282 0.00000 0.00000 0.00001 0.00001 -3.09281 D10 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D11 -0.19791 0.00000 0.00000 -0.00047 -0.00047 -0.19838 D12 2.98389 0.00000 0.00000 -0.00039 -0.00039 2.98350 D13 0.19804 0.00000 0.00000 0.00034 0.00034 0.19838 D14 -2.98390 0.00000 0.00000 0.00040 0.00040 -2.98350 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-7.852506D-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) 110.9091 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.4484 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4499 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7733 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7733 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4168 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5608 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4702 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9165 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5619 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4715 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9137 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0652 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0658 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.6024 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4505 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.1398 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.604 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.448 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1373 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0052 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2057 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.2053 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0048 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.3396 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9644 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.347 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d)|C3H4O2|TW2115|15-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.7576892045,0.8826699377,-0.03 6942949|C,0.0449613755,2.1797839778,0.007614173|C,-1.0197524249,2.9766 639448,0.0307705974|H,-2.0162721471,0.508066555,0.9688011213|H,1.10325 3238,2.3742150405,0.0794729634|H,-1.1292112152,4.045083043,0.127953882 3|H,-2.2298140067,0.2743834251,-0.8132157928|O,-2.1821001143,2.2403510 817,-0.1622599396|O,-0.3394682509,0.8611937444,-0.2022321359||Version= EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=1.807e-009|RMSF=8.802e -006|ZeroPoint=0.0688626|Thermal=0.0731137|Dipole=0.1372245,0.1785797, 0.164837|DipoleDeriv=0.7217239,0.2526065,-0.071554,0.2538193,0.876238, 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351,0.00001791,0.02733625,0.42683739,0.02724278,-0.00741672,-0.0823336 4,0.00228226,-0.03239565,-0.03483280,-0.00537425,-0.01623011,0.0120171 6,0.03302855,0.00499090,0.00635602,0.00014741,-0.00007196,-0.00153503, -0.00063749,-0.00024951,0.00872076,-0.01734366,0.00169035,0.01238127,- 0.00087317,0.00537698,-0.00040800,-0.03847242,0.04430572,0.07963427||0 .00001469,0.00001799,-0.00000062,-0.00000103,0.00001789,-0.00000381,0. 00001587,-0.00000767,0.00000850,-0.00000910,-0.00000820,0.00000343,0.0 0000470,-0.00000141,-0.00000197,-0.00000710,0.00000192,-0.00000272,0.0 0000174,0.00000237,0.00000096,-0.00001282,-0.00000502,-0.00000400,-0.0 0000695,-0.00001786,0.00000022|||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:20:15 2017.