Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_opt PM6+631Gd.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=calcfc b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/10=4,14=-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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; -------------------- dioxole_optPM6+631Gd -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00517 0.6733 -0.00022 H 1.73794 1.45069 -0.00003 C 1.00594 -0.6722 -0.00002 H 1.73956 -1.44885 -0.00064 O -0.30836 1.16645 0.00036 O -0.30696 -1.16689 0.00041 C -1.18316 -0.00033 -0.00048 H -1.76187 -0.00126 0.93242 H -1.76083 -0.00171 -0.93358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0683 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3455 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.403 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0684 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.403 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4583 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.459 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0978 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 136.6598 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.7298 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 110.6104 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 136.6647 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 110.6137 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 112.7216 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 106.2832 calculate D2E/DX2 analytically ! ! A8 A(3,6,7) 106.2637 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 106.229 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 108.4463 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 108.4975 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 108.3843 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 108.3991 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 116.4252 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0827 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 179.9605 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.97 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 0.0132 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 179.98 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) -0.0593 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,7) 0.0385 calculate D2E/DX2 analytically ! ! D8 D(4,3,6,7) -179.9293 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,6) 0.08 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 116.3984 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -116.2806 calculate D2E/DX2 analytically ! ! D12 D(3,6,7,5) -0.0725 calculate D2E/DX2 analytically ! ! D13 D(3,6,7,8) -116.4326 calculate D2E/DX2 analytically ! ! D14 D(3,6,7,9) 116.3543 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.005171 0.673304 -0.000220 2 1 0 1.737938 1.450689 -0.000027 3 6 0 1.005936 -0.672196 -0.000015 4 1 0 1.739561 -1.448854 -0.000644 5 8 0 -0.308357 1.166447 0.000356 6 8 0 -0.306956 -1.166891 0.000408 7 6 0 -1.183155 -0.000327 -0.000480 8 1 0 -1.761874 -0.001258 0.932422 9 1 0 -1.760833 -0.001713 -0.933576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068305 0.000000 3 C 1.345500 2.245544 0.000000 4 H 2.245637 2.899544 1.068365 0.000000 5 O 1.403049 2.065942 2.260083 3.321712 0.000000 6 O 2.260087 3.321644 1.403000 2.065850 2.333338 7 C 2.289661 3.261630 2.289875 3.261978 1.458298 8 H 2.996897 3.902089 2.996726 3.902076 2.084465 9 H 2.996261 3.901587 2.996013 3.900941 2.084829 6 7 8 9 6 O 0.000000 7 C 1.458971 0.000000 8 H 2.084259 1.097826 0.000000 9 H 2.084160 1.097443 1.865998 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 -1.005172 0.673302 0.000220 2 1 0 -1.737941 1.450686 0.000027 3 6 0 -1.005935 -0.672198 0.000015 4 1 0 -1.739558 -1.448857 0.000644 5 8 0 0.308355 1.166448 -0.000356 6 8 0 0.306958 -1.166890 -0.000408 7 6 0 1.183155 -0.000325 0.000480 8 1 0 1.761874 -0.001255 -0.932422 9 1 0 1.760833 -0.001710 0.933576 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6842083 8.3678510 4.3914964 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 175.3482846878 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= 2.24D-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) = -267.106659234 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0094 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 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= 0. 24 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 1.01D-01 1.36D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 3.18D-02 8.57D-02. 24 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 3.14D-04 3.56D-03. 24 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.44D-06 3.55D-04. 24 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 7.51D-09 1.81D-05. 24 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 9.84D-12 6.06D-07. 4 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 5.63D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 148 with 24 vectors. 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 -- -19.17368 -19.17360 -10.29572 -10.23694 -10.23614 Alpha occ. eigenvalues -- -1.09072 -1.00140 -0.76510 -0.64611 -0.61214 Alpha occ. eigenvalues -- -0.53390 -0.50146 -0.44690 -0.43644 -0.38903 Alpha occ. eigenvalues -- -0.35561 -0.34936 -0.34077 -0.19201 Alpha virt. eigenvalues -- 0.03765 0.10296 0.11419 0.12118 0.14655 Alpha virt. eigenvalues -- 0.15795 0.16651 0.17928 0.32453 0.38298 Alpha virt. eigenvalues -- 0.48027 0.51551 0.52294 0.53606 0.58381 Alpha virt. eigenvalues -- 0.59642 0.62277 0.68266 0.73437 0.81349 Alpha virt. eigenvalues -- 0.81993 0.83614 0.87419 0.89749 0.96951 Alpha virt. eigenvalues -- 0.99000 1.02679 1.05117 1.06923 1.14507 Alpha virt. eigenvalues -- 1.20200 1.36122 1.39301 1.41127 1.45090 Alpha virt. eigenvalues -- 1.53327 1.57857 1.67362 1.71415 1.86914 Alpha virt. eigenvalues -- 1.90622 1.90904 1.93918 1.99367 2.03611 Alpha virt. eigenvalues -- 2.17786 2.17826 2.18726 2.21483 2.34539 Alpha virt. eigenvalues -- 2.38431 2.52183 2.52896 2.67727 2.70595 Alpha virt. eigenvalues -- 2.73184 2.82460 2.87565 3.08715 3.91596 Alpha virt. eigenvalues -- 3.97624 4.13492 4.29645 4.34969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821938 0.373805 0.621767 -0.039754 0.246097 -0.041516 2 H 0.373805 0.528670 -0.039747 0.000582 -0.037279 0.002623 3 C 0.621767 -0.039747 4.821686 0.373807 -0.041488 0.246119 4 H -0.039754 0.000582 0.373807 0.528676 0.002621 -0.037281 5 O 0.246097 -0.037279 -0.041488 0.002621 8.187522 -0.038935 6 O -0.041516 0.002623 0.246119 -0.037281 -0.038935 8.188128 7 C -0.055747 0.006291 -0.055730 0.006290 0.253548 0.253220 8 H 0.005027 -0.000176 0.005010 -0.000177 -0.041496 -0.041484 9 H 0.005010 -0.000176 0.005031 -0.000175 -0.041495 -0.041545 7 8 9 1 C -0.055747 0.005027 0.005010 2 H 0.006291 -0.000176 -0.000176 3 C -0.055730 0.005010 0.005031 4 H 0.006290 -0.000177 -0.000175 5 O 0.253548 -0.041496 -0.041495 6 O 0.253220 -0.041484 -0.041545 7 C 4.663760 0.360231 0.360114 8 H 0.360231 0.617908 -0.061162 9 H 0.360114 -0.061162 0.618053 Mulliken charges: 1 1 C 0.063373 2 H 0.165408 3 C 0.063546 4 H 0.165411 5 O -0.489096 6 O -0.489327 7 C 0.208022 8 H 0.156319 9 H 0.156345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228781 3 C 0.228957 5 O -0.489096 6 O -0.489327 7 C 0.520686 APT charges: 1 1 C -0.381451 2 H 0.556081 3 C -0.381274 4 H 0.556078 5 O -0.381748 6 O -0.381832 7 C -0.432873 8 H 0.423484 9 H 0.423536 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174630 3 C 0.174804 5 O -0.381748 6 O -0.381832 7 C 0.414146 Electronic spatial extent (au): = 302.8130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4491 Y= 0.0009 Z= 0.0023 Tot= 0.4491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0970 YY= -30.8900 ZZ= -29.3205 XY= -0.0040 XZ= 0.0006 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6722 YY= -3.1208 ZZ= -1.5513 XY= -0.0040 XZ= 0.0006 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4853 YYY= 0.0132 ZZZ= -0.0018 XYY= -6.8263 XXY= -0.0112 XXZ= 0.0016 XZZ= 3.9275 YZZ= -0.0031 YYZ= 0.0020 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3981 YYYY= -158.7202 ZZZZ= -33.6658 XXXY= 0.0087 XXXZ= -0.0059 YYYX= -0.0098 YYYZ= -0.0031 ZZZX= 0.0021 ZZZY= -0.0012 XXYY= -47.7166 XXZZ= -36.5022 YYZZ= -32.9687 XXYZ= -0.0047 YYXZ= -0.0001 ZZXY= -0.0005 N-N= 1.753482846878D+02 E-N=-9.756986831375D+02 KE= 2.646213702062D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.198 0.006 72.149 -0.004 0.007 30.196 Calling FoFJK, ICntrl= 100147 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 -0.019709547 -0.017768059 0.000031364 2 1 0.009959157 0.000537315 -0.000013591 3 6 -0.019785848 0.017675569 -0.000029832 4 1 0.009950029 -0.000479452 0.000013106 5 8 -0.002113185 -0.012592201 -0.000066114 6 8 -0.002087798 0.012743533 -0.000037882 7 6 0.034489551 -0.000277405 0.000357525 8 1 -0.005309350 0.000060269 -0.005779744 9 1 -0.005393008 0.000100430 0.005525168 ------------------------------------------------------------------- Cartesian Forces: Max 0.034489551 RMS 0.010967173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020432134 RMS 0.006511684 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00111 0.01046 0.02231 0.03156 0.07890 Eigenvalues --- 0.08191 0.10256 0.10636 0.10942 0.11444 Eigenvalues --- 0.19537 0.23857 0.24310 0.27712 0.32640 Eigenvalues --- 0.34051 0.35965 0.39171 0.40922 0.41161 Eigenvalues --- 0.53932 RFO step: Lambda=-6.96818709D-03 EMin=-1.10566497D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08471981 RMS(Int)= 0.03046280 Iteration 2 RMS(Cart)= 0.02824969 RMS(Int)= 0.00417401 Iteration 3 RMS(Cart)= 0.00082342 RMS(Int)= 0.00409387 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00409387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01880 0.00722 0.00000 0.01772 0.01772 2.03652 R2 2.54263 -0.02043 0.00000 -0.03353 -0.03184 2.51078 R3 2.65138 -0.01028 0.00000 -0.03052 -0.02993 2.62145 R4 2.01892 0.00718 0.00000 0.01761 0.01761 2.03653 R5 2.65129 -0.01032 0.00000 -0.03042 -0.02983 2.62146 R6 2.75578 -0.01465 0.00000 -0.05445 -0.05581 2.69997 R7 2.75706 -0.01474 0.00000 -0.05589 -0.05724 2.69981 R8 2.07459 -0.00211 0.00000 -0.00660 -0.00660 2.06800 R9 2.07387 -0.00186 0.00000 0.01096 0.01096 2.08483 A1 2.38516 -0.00811 0.00000 -0.06745 -0.06507 2.32009 A2 1.96751 0.00578 0.00000 0.06469 0.06688 2.03438 A3 1.93052 0.00233 0.00000 0.00274 -0.00255 1.92797 A4 2.38525 -0.00814 0.00000 -0.06752 -0.06515 2.32010 A5 1.93057 0.00235 0.00000 0.00271 -0.00258 1.92799 A6 1.96736 0.00579 0.00000 0.06483 0.06701 2.03437 A7 1.85499 -0.00461 0.00000 -0.01729 -0.02920 1.82579 A8 1.85465 -0.00458 0.00000 -0.01690 -0.02881 1.82584 A9 1.85405 0.00451 0.00000 0.02829 0.01547 1.86952 A10 1.89275 0.00098 0.00000 0.01972 0.02142 1.91417 A11 1.89364 0.00089 0.00000 0.02150 0.02421 1.91785 A12 1.89166 0.00109 0.00000 0.02081 0.02254 1.91420 A13 1.89192 0.00106 0.00000 0.02319 0.02592 1.91784 A14 2.03200 -0.00745 0.00000 -0.10259 -0.10267 1.92933 D1 -0.00144 0.00002 0.00000 0.00096 0.00095 -0.00050 D2 3.14090 0.00002 0.00000 -0.04621 -0.04327 3.09763 D3 3.14107 0.00000 0.00000 0.04713 0.04422 -3.09789 D4 0.00023 0.00000 0.00000 -0.00003 0.00001 0.00024 D5 3.14124 0.00001 0.00000 -0.14284 -0.13916 3.00208 D6 -0.00103 0.00001 0.00000 -0.17727 -0.17465 -0.17569 D7 0.00067 -0.00002 0.00000 0.17721 0.17466 0.17533 D8 -3.14036 -0.00001 0.00000 0.14218 0.13852 -3.00183 D9 0.00140 -0.00002 0.00000 0.27642 0.27767 0.27907 D10 2.03153 0.00405 0.00000 0.32486 0.32382 2.35536 D11 -2.02948 -0.00402 0.00000 0.22426 0.22587 -1.80361 D12 -0.00127 0.00002 0.00000 -0.27641 -0.27767 -0.27894 D13 -2.03213 -0.00397 0.00000 -0.32408 -0.32307 -2.35520 D14 2.03077 0.00390 0.00000 -0.22544 -0.22702 1.80375 Item Value Threshold Converged? Maximum Force 0.020432 0.000450 NO RMS Force 0.006512 0.000300 NO Maximum Displacement 0.299055 0.001800 NO RMS Displacement 0.109385 0.001200 NO Predicted change in Energy=-3.972828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976023 0.664838 -0.017420 2 1 0 1.761304 1.399343 -0.089754 3 6 0 0.976839 -0.663812 -0.017278 4 1 0 1.762981 -1.397377 -0.089846 5 8 0 -0.311955 1.149066 0.158609 6 8 0 -0.310577 -1.149621 0.158546 7 6 0 -1.150075 -0.000829 0.029534 8 1 0 -1.900208 -0.001291 0.826322 9 1 0 -1.636901 -0.001115 -0.960490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077681 0.000000 3 C 1.328649 2.208448 0.000000 4 H 2.208456 2.796721 1.077685 0.000000 5 O 1.387210 2.103028 2.231245 3.294157 0.000000 6 O 2.231269 3.294171 1.387214 2.103028 2.298688 7 C 2.228364 3.232776 2.228340 3.232723 1.428763 8 H 3.070559 4.025872 3.070504 4.025839 2.071645 9 H 2.856614 3.777203 2.856650 3.777138 2.081053 6 7 8 9 6 O 0.000000 7 C 1.428679 0.000000 8 H 2.071597 1.094336 0.000000 9 H 2.080972 1.103244 1.806108 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 -0.983672 0.664125 0.028473 2 1 0 -1.772106 1.397981 0.063439 3 6 0 -0.983385 -0.664524 0.028323 4 1 0 -1.771481 -1.398739 0.063514 5 8 0 0.310810 1.149418 -0.086239 6 8 0 0.311325 -1.149269 -0.086189 7 6 0 1.142806 0.000212 0.082495 8 1 0 1.929911 0.000381 -0.677793 9 1 0 1.582096 0.000312 1.094509 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9288745 8.5942888 4.5374458 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 177.6951146365 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000014 0.009214 -0.000387 Ang= 1.06 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) = -267.110426005 A.U. after 13 cycles NFock= 13 Conv=0.85D-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 0.000290128 0.000851961 -0.000140473 2 1 0.000722397 -0.000084434 -0.000101679 3 6 0.000296478 -0.000861091 -0.000187380 4 1 0.000720772 0.000087121 -0.000093742 5 8 -0.002222504 0.001380295 -0.000368391 6 8 -0.002188815 -0.001407219 -0.000346756 7 6 0.001542596 0.000027694 0.001864882 8 1 0.000030637 0.000001800 -0.000071991 9 1 0.000808308 0.000003873 -0.000554472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222504 RMS 0.000932269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052693 RMS 0.000678124 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-03 DEPred=-3.97D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 5.0454D-01 2.3460D+00 Trust test= 9.48D-01 RLast= 7.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00132 0.01044 0.02226 0.03150 0.08131 Eigenvalues --- 0.08168 0.09593 0.10721 0.10937 0.11437 Eigenvalues --- 0.19489 0.23754 0.24382 0.26963 0.32639 Eigenvalues --- 0.34002 0.35409 0.38440 0.40917 0.41107 Eigenvalues --- 0.54311 RFO step: Lambda=-1.32178237D-03 EMin=-1.31742229D-03 I= 1 Eig= -1.32D-03 Dot1= 4.43D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.43D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.20D-05. Quartic linear search produced a step of 0.01916. Iteration 1 RMS(Cart)= 0.07783535 RMS(Int)= 0.01204837 Iteration 2 RMS(Cart)= 0.01204726 RMS(Int)= 0.00294637 Iteration 3 RMS(Cart)= 0.00008717 RMS(Int)= 0.00294504 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03652 0.00048 0.00034 -0.00152 -0.00118 2.03534 R2 2.51078 0.00144 -0.00061 0.00602 0.00700 2.51778 R3 2.62145 0.00121 -0.00057 0.00335 0.00331 2.62476 R4 2.03653 0.00047 0.00034 -0.00151 -0.00117 2.03536 R5 2.62146 0.00121 -0.00057 0.00334 0.00330 2.62476 R6 2.69997 -0.00019 -0.00107 0.00142 -0.00091 2.69906 R7 2.69981 -0.00015 -0.00110 0.00153 -0.00082 2.69899 R8 2.06800 -0.00007 -0.00013 -0.00676 -0.00689 2.06111 R9 2.08483 0.00014 0.00021 0.00650 0.00671 2.09154 A1 2.32009 -0.00064 -0.00125 0.00910 0.00952 2.32961 A2 2.03438 0.00049 0.00128 -0.00174 0.00115 2.03553 A3 1.92797 0.00016 -0.00005 -0.00856 -0.01237 1.91560 A4 2.32010 -0.00063 -0.00125 0.00910 0.00952 2.32962 A5 1.92799 0.00014 -0.00005 -0.00853 -0.01233 1.91566 A6 2.03437 0.00049 0.00128 -0.00175 0.00114 2.03551 A7 1.82579 -0.00111 -0.00056 -0.01864 -0.02826 1.79754 A8 1.82584 -0.00112 -0.00055 -0.01865 -0.02826 1.79758 A9 1.86952 0.00205 0.00030 -0.02244 -0.03096 1.83855 A10 1.91417 -0.00029 0.00041 0.00149 0.00446 1.91862 A11 1.91785 -0.00097 0.00046 0.00592 0.00806 1.92590 A12 1.91420 -0.00029 0.00043 0.00143 0.00442 1.91862 A13 1.91784 -0.00097 0.00050 0.00578 0.00795 1.92579 A14 1.92933 0.00050 -0.00197 0.00697 0.00483 1.93416 D1 -0.00050 0.00001 0.00002 -0.00007 -0.00005 -0.00055 D2 3.09763 0.00021 -0.00083 -0.03540 -0.03575 3.06188 D3 -3.09789 -0.00021 0.00085 0.03549 0.03585 -3.06204 D4 0.00024 -0.00001 0.00000 0.00016 0.00016 0.00039 D5 3.00208 0.00022 -0.00267 -0.11147 -0.11343 2.88865 D6 -0.17569 0.00037 -0.00335 -0.14022 -0.14225 -0.31794 D7 0.17533 -0.00036 0.00335 0.13998 0.14201 0.31734 D8 -3.00183 -0.00023 0.00265 0.11140 0.11334 -2.88849 D9 0.27907 -0.00022 0.00532 0.22293 0.22710 0.50616 D10 2.35536 0.00047 0.00621 0.21247 0.21706 2.57242 D11 -1.80361 0.00028 0.00433 0.22590 0.23131 -1.57230 D12 -0.27894 0.00021 -0.00532 -0.22284 -0.22700 -0.50594 D13 -2.35520 -0.00047 -0.00619 -0.21242 -0.21699 -2.57219 D14 1.80375 -0.00029 -0.00435 -0.22572 -0.23114 1.57261 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.260478 0.001800 NO RMS Displacement 0.087762 0.001200 NO Predicted change in Energy=-3.001540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961763 0.666681 -0.031395 2 1 0 1.731902 1.408227 -0.161955 3 6 0 0.962608 -0.665671 -0.031197 4 1 0 1.733612 -1.406294 -0.161957 5 8 0 -0.305817 1.135407 0.289150 6 8 0 -0.304474 -1.135997 0.288981 7 6 0 -1.137947 -0.000793 0.051254 8 1 0 -1.975154 -0.001348 0.750319 9 1 0 -1.499062 -0.001011 -0.994976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077057 0.000000 3 C 1.332352 2.215844 0.000000 4 H 2.215857 2.814522 1.077065 0.000000 5 O 1.388961 2.104810 2.226074 3.289835 0.000000 6 O 2.226127 3.289870 1.388963 2.104804 2.271405 7 C 2.204798 3.204189 2.204811 3.204176 1.428281 8 H 3.111723 4.069571 3.111677 4.069529 2.071612 9 H 2.725795 3.622016 2.725888 3.622005 2.089081 6 7 8 9 6 O 0.000000 7 C 1.428244 0.000000 8 H 2.071577 1.090691 0.000000 9 H 2.088966 1.106797 1.809065 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 -0.975069 0.665998 0.051158 2 1 0 -1.754282 1.406918 0.113728 3 6 0 -0.974820 -0.666354 0.050924 4 1 0 -1.753718 -1.407603 0.113659 5 8 0 0.315340 1.135759 -0.157121 6 8 0 0.315818 -1.135646 -0.157007 7 6 0 1.124346 0.000219 0.152792 8 1 0 2.019575 0.000368 -0.470242 9 1 0 1.392417 0.000246 1.226634 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9737079 8.5970275 4.6220818 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 178.1158649594 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.008155 0.000008 Ang= 0.93 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) = -267.109531885 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 0.000364826 -0.001154144 0.001587538 2 1 0.001630970 -0.000211176 -0.000433888 3 6 0.000352324 0.001136482 0.001521214 4 1 0.001627333 0.000216567 -0.000428350 5 8 -0.006422921 0.002621951 -0.005641503 6 8 -0.006373060 -0.002637787 -0.005602930 7 6 0.005499966 0.000014109 0.007553461 8 1 0.000510493 0.000003570 0.001146765 9 1 0.002810069 0.000010429 0.000297693 ------------------------------------------------------------------- Cartesian Forces: Max 0.007553461 RMS 0.003158023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006097575 RMS 0.002020300 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 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94665. Iteration 1 RMS(Cart)= 0.07954913 RMS(Int)= 0.00690344 Iteration 2 RMS(Cart)= 0.00688347 RMS(Int)= 0.00014916 Iteration 3 RMS(Cart)= 0.00004195 RMS(Int)= 0.00014467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03534 0.00107 0.00112 0.00000 0.00112 2.03646 R2 2.51778 0.00060 -0.00662 0.00000 -0.00670 2.51108 R3 2.62476 0.00223 -0.00313 0.00000 -0.00316 2.62160 R4 2.03536 0.00107 0.00111 0.00000 0.00111 2.03647 R5 2.62476 0.00221 -0.00313 0.00000 -0.00315 2.62160 R6 2.69906 -0.00281 0.00086 0.00000 0.00093 2.69999 R7 2.69899 -0.00277 0.00078 0.00000 0.00084 2.69983 R8 2.06111 0.00034 0.00652 0.00000 0.00652 2.06763 R9 2.09154 -0.00120 -0.00636 0.00000 -0.00636 2.08519 A1 2.32961 -0.00157 -0.00901 0.00000 -0.00909 2.32051 A2 2.03553 0.00095 -0.00109 0.00000 -0.00117 2.03436 A3 1.91560 0.00070 0.01171 0.00000 0.01189 1.92749 A4 2.32962 -0.00157 -0.00901 0.00000 -0.00909 2.32052 A5 1.91566 0.00069 0.01167 0.00000 0.01185 1.92752 A6 2.03551 0.00096 -0.00108 0.00000 -0.00116 2.03435 A7 1.79754 -0.00276 0.02675 0.00000 0.02720 1.82474 A8 1.79758 -0.00276 0.02675 0.00000 0.02720 1.82478 A9 1.83855 0.00610 0.02931 0.00000 0.02975 1.86830 A10 1.91862 -0.00060 -0.00422 0.00000 -0.00433 1.91429 A11 1.92590 -0.00338 -0.00763 0.00000 -0.00772 1.91818 A12 1.91862 -0.00059 -0.00418 0.00000 -0.00430 1.91432 A13 1.92579 -0.00337 -0.00753 0.00000 -0.00762 1.91817 A14 1.93416 0.00197 -0.00457 0.00000 -0.00456 1.92960 D1 -0.00055 0.00001 0.00005 0.00000 0.00005 -0.00050 D2 3.06188 0.00144 0.03384 0.00000 0.03383 3.09571 D3 -3.06204 -0.00145 -0.03394 0.00000 -0.03393 -3.09597 D4 0.00039 -0.00001 -0.00015 0.00000 -0.00015 0.00025 D5 2.88865 0.00158 0.10737 0.00000 0.10735 2.99601 D6 -0.31794 0.00263 0.13466 0.00000 0.13462 -0.18332 D7 0.31734 -0.00261 -0.13443 0.00000 -0.13438 0.18295 D8 -2.88849 -0.00158 -0.10730 0.00000 -0.10728 -2.99577 D9 0.50616 -0.00235 -0.21498 0.00000 -0.21495 0.29121 D10 2.57242 0.00006 -0.20548 0.00000 -0.20541 2.36701 D11 -1.57230 -0.00012 -0.21897 0.00000 -0.21903 -1.79133 D12 -0.50594 0.00234 0.21489 0.00000 0.21486 -0.29108 D13 -2.57219 -0.00007 0.20542 0.00000 0.20535 -2.36685 D14 1.57261 0.00010 0.21881 0.00000 0.21887 1.79148 Item Value Threshold Converged? Maximum Force 0.006098 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.247424 0.001800 NO RMS Displacement 0.083180 0.001200 NO Predicted change in Energy=-2.830151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975502 0.664916 -0.018167 2 1 0 1.760150 1.399735 -0.093615 3 6 0 0.976319 -0.663890 -0.018022 4 1 0 1.761830 -1.397770 -0.093701 5 8 0 -0.311711 1.148556 0.165539 6 8 0 -0.310333 -1.149112 0.165470 7 6 0 -1.149645 -0.000828 0.030748 8 1 0 -1.904687 -0.001296 0.822618 9 1 0 -1.629993 -0.001111 -0.962645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077648 0.000000 3 C 1.328806 2.208768 0.000000 4 H 2.208776 2.797506 1.077652 0.000000 5 O 1.387289 2.103060 2.231070 3.294017 0.000000 6 O 2.231096 3.294032 1.387293 2.103059 2.297668 7 C 2.227523 3.231711 2.227500 3.231659 1.428771 8 H 3.073475 4.029070 3.073419 4.029036 2.071590 9 H 2.850304 3.769702 2.850343 3.769640 2.081442 6 7 8 9 6 O 0.000000 7 C 1.428688 0.000000 8 H 2.071543 1.094142 0.000000 9 H 2.081359 1.103433 1.806273 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 -0.983360 0.664204 0.029705 2 1 0 -1.771388 1.398375 0.066167 3 6 0 -0.983075 -0.664602 0.029551 4 1 0 -1.770765 -1.399130 0.066235 5 8 0 0.310974 1.148907 -0.090008 6 8 0 0.311487 -1.148760 -0.089955 7 6 0 1.142148 0.000212 0.086160 8 1 0 1.935497 0.000381 -0.667327 9 1 0 1.572687 0.000308 1.102133 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9303453 8.5942076 4.5405221 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 177.7089574238 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= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000409 0.000000 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 -0.007750 -0.000008 Ang= -0.89 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) = -267.110427538 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 0.000251170 0.000762793 -0.000101186 2 1 0.000767148 -0.000089932 -0.000112787 3 6 0.000256882 -0.000772330 -0.000149218 4 1 0.000765466 0.000092747 -0.000105000 5 8 -0.002409734 0.001392646 -0.000508692 6 8 -0.002375582 -0.001419035 -0.000486029 7 6 0.001784022 0.000026987 0.002057850 8 1 0.000062211 0.000001919 -0.000048356 9 1 0.000898417 0.000004205 -0.000546582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409734 RMS 0.000999694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002241446 RMS 0.000722789 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.01044 0.02229 0.03150 0.08152 Eigenvalues --- 0.08166 0.09965 0.10936 0.11072 0.11437 Eigenvalues --- 0.19485 0.23745 0.24492 0.30036 0.32672 Eigenvalues --- 0.34220 0.35360 0.39322 0.40917 0.41186 Eigenvalues --- 0.54363 RFO step: Lambda=-8.86466944D-05 EMin= 2.14631659D-03 Quartic linear search produced a step of 0.02093. Iteration 1 RMS(Cart)= 0.01247769 RMS(Int)= 0.00012810 Iteration 2 RMS(Cart)= 0.00014220 RMS(Int)= 0.00003740 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03646 0.00051 0.00000 0.00137 0.00137 2.03783 R2 2.51108 0.00139 0.00001 0.00220 0.00222 2.51330 R3 2.62160 0.00123 0.00000 0.00368 0.00368 2.62528 R4 2.03647 0.00050 0.00000 0.00137 0.00137 2.03783 R5 2.62160 0.00122 0.00000 0.00363 0.00364 2.62524 R6 2.69999 -0.00034 0.00000 -0.00121 -0.00122 2.69877 R7 2.69983 -0.00029 0.00000 -0.00100 -0.00100 2.69883 R8 2.06763 -0.00008 -0.00001 -0.00134 -0.00135 2.06628 R9 2.08519 0.00010 0.00001 0.00107 0.00107 2.08626 A1 2.32051 -0.00068 0.00001 -0.00679 -0.00676 2.31375 A2 2.03436 0.00051 0.00000 0.00624 0.00626 2.04062 A3 1.92749 0.00018 -0.00001 0.00047 0.00042 1.92791 A4 2.32052 -0.00068 0.00001 -0.00681 -0.00678 2.31374 A5 1.92752 0.00017 -0.00001 0.00045 0.00040 1.92792 A6 2.03435 0.00052 0.00000 0.00625 0.00627 2.04062 A7 1.82474 -0.00122 -0.00002 -0.00739 -0.00750 1.81724 A8 1.82478 -0.00122 -0.00002 -0.00745 -0.00756 1.81723 A9 1.86830 0.00224 -0.00003 0.00548 0.00536 1.87366 A10 1.91429 -0.00032 0.00000 0.00126 0.00126 1.91555 A11 1.91818 -0.00107 0.00001 -0.00617 -0.00612 1.91206 A12 1.91432 -0.00031 0.00000 0.00120 0.00120 1.91552 A13 1.91817 -0.00106 0.00001 -0.00614 -0.00609 1.91208 A14 1.92960 0.00056 0.00001 0.00437 0.00438 1.93398 D1 -0.00050 0.00001 0.00000 0.00057 0.00057 0.00007 D2 3.09571 0.00025 -0.00004 -0.00229 -0.00229 3.09342 D3 -3.09597 -0.00025 0.00004 0.00257 0.00256 -3.09340 D4 0.00025 -0.00001 0.00000 -0.00029 -0.00029 -0.00004 D5 2.99601 0.00026 -0.00013 -0.01192 -0.01200 2.98401 D6 -0.18332 0.00044 -0.00016 -0.01391 -0.01401 -0.19733 D7 0.18295 -0.00043 0.00016 0.01434 0.01444 0.19739 D8 -2.99577 -0.00026 0.00013 0.01166 0.01173 -2.98404 D9 0.29121 -0.00027 0.00025 0.02384 0.02412 0.31533 D10 2.36701 0.00048 0.00024 0.02913 0.02937 2.39638 D11 -1.79133 0.00028 0.00026 0.03140 0.03168 -1.75965 D12 -0.29108 0.00026 -0.00025 -0.02400 -0.02428 -0.31536 D13 -2.36685 -0.00048 -0.00024 -0.02933 -0.02957 -2.39642 D14 1.79148 -0.00029 -0.00026 -0.03158 -0.03186 1.75961 Item Value Threshold Converged? Maximum Force 0.002241 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.044361 0.001800 NO RMS Displacement 0.012530 0.001200 NO Predicted change in Energy=-4.464206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971320 0.665484 -0.019578 2 1 0 1.760544 1.395456 -0.104180 3 6 0 0.972131 -0.664494 -0.019616 4 1 0 1.762260 -1.393490 -0.104207 5 8 0 -0.314987 1.150331 0.181220 6 8 0 -0.313552 -1.150930 0.181207 7 6 0 -1.147753 -0.000799 0.036499 8 1 0 -1.916013 -0.001293 0.814549 9 1 0 -1.606518 -0.001066 -0.967670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078375 0.000000 3 C 1.329978 2.207293 0.000000 4 H 2.207288 2.788946 1.078375 0.000000 5 O 1.389237 2.109352 2.233965 3.296581 0.000000 6 O 2.233959 3.296575 1.389220 2.109334 2.301262 7 C 2.222060 3.229166 2.222060 3.229174 1.428126 8 H 3.078482 4.038817 3.078481 4.038814 2.071384 9 H 2.826379 3.746065 2.826372 3.746075 2.076950 6 7 8 9 6 O 0.000000 7 C 1.428158 0.000000 8 H 2.071393 1.093428 0.000000 9 H 2.076985 1.104002 1.808893 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 -0.981625 0.665061 0.031407 2 1 0 -1.774727 1.394606 0.071974 3 6 0 -0.981719 -0.664918 0.031433 4 1 0 -1.774935 -1.394341 0.071977 5 8 0 0.313594 1.150605 -0.097566 6 8 0 0.313405 -1.150657 -0.097575 7 6 0 1.137647 -0.000076 0.093267 8 1 0 1.947983 -0.000150 -0.640860 9 1 0 1.539865 -0.000100 1.121392 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9470357 8.5652117 4.5426052 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 177.6612241501 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001429 0.000143 Ang= 0.16 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) = -267.110477659 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000017978 0.000027815 -0.000027008 2 1 0.000003456 0.000014245 0.000006315 3 6 0.000025831 -0.000025157 -0.000020007 4 1 0.000003986 -0.000013651 0.000005553 5 8 -0.000278941 0.000170654 -0.000180546 6 8 -0.000296265 -0.000163744 -0.000186536 7 6 0.000209637 -0.000008247 0.000424790 8 1 0.000013329 0.000000210 0.000056419 9 1 0.000300988 -0.000002126 -0.000078979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424790 RMS 0.000151240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369990 RMS 0.000119208 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 DE= -5.01D-05 DEPred=-4.46D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-02 DXNew= 8.4853D-01 2.3385D-01 Trust test= 1.12D+00 RLast= 7.80D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00363 0.01043 0.02228 0.03148 0.08124 Eigenvalues --- 0.08162 0.10333 0.10935 0.11041 0.11435 Eigenvalues --- 0.19477 0.23729 0.24434 0.28941 0.32705 Eigenvalues --- 0.34110 0.35261 0.38553 0.40916 0.41310 Eigenvalues --- 0.54257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.12475101D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14896 -0.14896 Iteration 1 RMS(Cart)= 0.00191165 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03783 0.00001 0.00020 -0.00015 0.00006 2.03789 R2 2.51330 0.00015 0.00033 -0.00008 0.00025 2.51355 R3 2.62528 0.00006 0.00055 -0.00021 0.00034 2.62562 R4 2.03783 0.00001 0.00020 -0.00015 0.00005 2.03789 R5 2.62524 0.00007 0.00054 -0.00015 0.00039 2.62563 R6 2.69877 -0.00012 -0.00018 -0.00012 -0.00030 2.69847 R7 2.69883 -0.00014 -0.00015 -0.00025 -0.00040 2.69843 R8 2.06628 0.00003 -0.00020 0.00011 -0.00009 2.06619 R9 2.08626 -0.00005 0.00016 -0.00024 -0.00008 2.08618 A1 2.31375 -0.00001 -0.00101 0.00083 -0.00018 2.31358 A2 2.04062 -0.00003 0.00093 -0.00088 0.00005 2.04068 A3 1.92791 0.00004 0.00006 0.00004 0.00010 1.92801 A4 2.31374 -0.00001 -0.00101 0.00085 -0.00016 2.31359 A5 1.92792 0.00004 0.00006 0.00003 0.00008 1.92800 A6 2.04062 -0.00003 0.00093 -0.00088 0.00006 2.04068 A7 1.81724 -0.00020 -0.00112 0.00006 -0.00107 1.81617 A8 1.81723 -0.00020 -0.00113 0.00009 -0.00105 1.81618 A9 1.87366 0.00037 0.00080 0.00016 0.00095 1.87460 A10 1.91555 -0.00004 0.00019 0.00018 0.00036 1.91591 A11 1.91206 -0.00024 -0.00091 -0.00091 -0.00182 1.91025 A12 1.91552 -0.00004 0.00018 0.00023 0.00041 1.91594 A13 1.91208 -0.00024 -0.00091 -0.00093 -0.00183 1.91025 A14 1.93398 0.00018 0.00065 0.00122 0.00188 1.93586 D1 0.00007 0.00000 0.00008 -0.00017 -0.00009 -0.00002 D2 3.09342 0.00005 -0.00034 -0.00030 -0.00063 3.09279 D3 -3.09340 -0.00004 0.00038 0.00024 0.00062 -3.09278 D4 -0.00004 0.00000 -0.00004 0.00012 0.00007 0.00003 D5 2.98401 0.00007 -0.00179 0.00083 -0.00095 2.98306 D6 -0.19733 0.00010 -0.00209 0.00054 -0.00154 -0.19887 D7 0.19739 -0.00010 0.00215 -0.00071 0.00143 0.19883 D8 -2.98404 -0.00006 0.00175 -0.00076 0.00098 -2.98306 D9 0.31533 -0.00009 0.00359 -0.00095 0.00265 0.31798 D10 2.39638 0.00007 0.00438 -0.00048 0.00390 2.40028 D11 -1.75965 0.00012 0.00472 0.00057 0.00529 -1.75436 D12 -0.31536 0.00009 -0.00362 0.00101 -0.00261 -0.31796 D13 -2.39642 -0.00006 -0.00440 0.00058 -0.00383 -2.40025 D14 1.75961 -0.00011 -0.00475 -0.00049 -0.00524 1.75437 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.008550 0.001800 NO RMS Displacement 0.001913 0.001200 NO Predicted change in Energy=-1.448110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970642 0.665554 -0.020005 2 1 0 1.759917 1.395411 -0.105510 3 6 0 0.971465 -0.664558 -0.020011 4 1 0 1.761634 -1.393444 -0.105536 5 8 0 -0.315423 1.150586 0.183121 6 8 0 -0.314017 -1.151176 0.183075 7 6 0 -1.147405 -0.000813 0.037610 8 1 0 -1.917388 -0.001287 0.813887 9 1 0 -1.601994 -0.001073 -0.968408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078405 0.000000 3 C 1.330113 2.207361 0.000000 4 H 2.207364 2.788856 1.078404 0.000000 5 O 1.389417 2.109569 2.234299 3.296904 0.000000 6 O 2.234301 3.296906 1.389426 2.109577 2.301762 7 C 2.221146 3.228382 2.221146 3.228377 1.427966 8 H 3.079087 4.039633 3.079089 4.039634 2.071466 9 H 2.821758 3.741284 2.821766 3.741288 2.075476 6 7 8 9 6 O 0.000000 7 C 1.427947 0.000000 8 H 2.071465 1.093380 0.000000 9 H 2.075461 1.103958 1.809986 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 -0.981415 0.665023 0.031604 2 1 0 -1.774738 1.394366 0.072278 3 6 0 -0.981373 -0.665089 0.031588 4 1 0 -1.774642 -1.394490 0.072259 5 8 0 0.313772 1.150894 -0.098401 6 8 0 0.313860 -1.150869 -0.098393 7 6 0 1.136930 0.000033 0.093996 8 1 0 1.949624 0.000073 -0.637448 9 1 0 1.533840 0.000050 1.124135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519019 8.5609806 4.5433909 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 177.6657133311 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\dioxole_optPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000244 -0.000055 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) = -267.110479141 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002241 0.000002605 0.000001876 2 1 -0.000006198 -0.000001532 0.000002988 3 6 -0.000006767 -0.000003677 -0.000002201 4 1 -0.000006441 0.000001381 0.000002713 5 8 -0.000004465 0.000023248 -0.000016248 6 8 0.000004239 -0.000028349 -0.000011929 7 6 0.000015253 0.000006454 0.000027257 8 1 -0.000000107 -0.000000759 -0.000003413 9 1 0.000006726 0.000000629 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028349 RMS 0.000010619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023749 RMS 0.000008144 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 3 2 4 5 6 DE= -1.48D-06 DEPred=-1.45D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2935D-02 Trust test= 1.02D+00 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00392 0.01043 0.02224 0.03149 0.08119 Eigenvalues --- 0.08169 0.10364 0.10738 0.10937 0.11435 Eigenvalues --- 0.19479 0.23727 0.24387 0.28650 0.32706 Eigenvalues --- 0.34144 0.35251 0.38408 0.40916 0.41251 Eigenvalues --- 0.54014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04711 -0.05281 0.00571 Iteration 1 RMS(Cart)= 0.00018414 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R2 2.51355 0.00001 0.00000 0.00000 0.00000 2.51355 R3 2.62562 0.00000 -0.00001 -0.00001 -0.00002 2.62560 R4 2.03789 -0.00001 -0.00001 -0.00001 -0.00002 2.03787 R5 2.62563 -0.00001 0.00000 -0.00004 -0.00004 2.62559 R6 2.69847 0.00000 -0.00001 0.00002 0.00002 2.69848 R7 2.69843 0.00001 -0.00001 0.00008 0.00007 2.69850 R8 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R9 2.08618 0.00000 -0.00001 -0.00001 -0.00002 2.08616 A1 2.31358 0.00000 0.00003 -0.00002 0.00001 2.31359 A2 2.04068 -0.00001 -0.00003 -0.00002 -0.00005 2.04062 A3 1.92801 0.00001 0.00000 0.00004 0.00004 1.92805 A4 2.31359 0.00000 0.00003 -0.00003 0.00000 2.31359 A5 1.92800 0.00001 0.00000 0.00005 0.00005 1.92805 A6 2.04068 -0.00001 -0.00003 -0.00002 -0.00006 2.04062 A7 1.81617 -0.00002 -0.00001 0.00002 0.00001 1.81618 A8 1.81618 -0.00002 -0.00001 0.00000 0.00000 1.81618 A9 1.87460 0.00002 0.00001 0.00008 0.00009 1.87470 A10 1.91591 0.00000 0.00001 0.00002 0.00003 1.91594 A11 1.91025 -0.00001 -0.00005 0.00000 -0.00005 1.91019 A12 1.91594 0.00000 0.00001 -0.00001 0.00000 1.91593 A13 1.91025 -0.00001 -0.00005 0.00000 -0.00006 1.91019 A14 1.93586 0.00000 0.00006 -0.00007 -0.00001 1.93585 D1 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D2 3.09279 0.00000 -0.00002 -0.00001 -0.00002 3.09277 D3 -3.09278 0.00000 0.00001 -0.00001 0.00000 -3.09278 D4 0.00003 0.00000 0.00001 -0.00005 -0.00004 -0.00001 D5 2.98306 0.00001 0.00002 0.00030 0.00033 2.98338 D6 -0.19887 0.00001 0.00001 0.00034 0.00035 -0.19852 D7 0.19883 -0.00001 -0.00001 -0.00027 -0.00029 0.19854 D8 -2.98306 -0.00001 -0.00002 -0.00030 -0.00032 -2.98338 D9 0.31798 -0.00001 -0.00001 -0.00050 -0.00051 0.31746 D10 2.40028 0.00000 0.00002 -0.00046 -0.00044 2.39984 D11 -1.75436 0.00000 0.00007 -0.00054 -0.00047 -1.75483 D12 -0.31796 0.00001 0.00002 0.00047 0.00049 -0.31747 D13 -2.40025 -0.00001 -0.00001 0.00041 0.00040 -2.39985 D14 1.75437 0.00000 -0.00007 0.00051 0.00045 1.75482 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-8.299301D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3301 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3894 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0784 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.428 -DE/DX = 0.0 ! ! R7 R(6,7) 1.4279 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0934 -DE/DX = 0.0 ! ! R9 R(7,9) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5583 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9221 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.4667 -DE/DX = 0.0 ! ! A4 A(1,3,4) 132.5588 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.4663 -DE/DX = 0.0 ! ! A6 A(4,3,6) 116.9221 -DE/DX = 0.0 ! ! A7 A(1,5,7) 104.0589 -DE/DX = 0.0 ! ! A8 A(3,6,7) 104.0595 -DE/DX = 0.0 ! ! A9 A(5,7,6) 107.4069 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.7737 -DE/DX = 0.0 ! ! A11 A(5,7,9) 109.449 -DE/DX = 0.0 ! ! A12 A(6,7,8) 109.7751 -DE/DX = 0.0 ! ! A13 A(6,7,9) 109.4491 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.9164 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0011 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 177.204 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -177.2034 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 170.9165 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -11.3944 -DE/DX = 0.0 ! ! D7 D(1,3,6,7) 11.392 -DE/DX = 0.0 ! ! D8 D(4,3,6,7) -170.9166 -DE/DX = 0.0 ! ! D9 D(1,5,7,6) 18.2188 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 137.526 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -100.5172 -DE/DX = 0.0 ! ! D12 D(3,6,7,5) -18.2179 -DE/DX = 0.0 ! ! D13 D(3,6,7,8) -137.5242 -DE/DX = 0.0 ! ! D14 D(3,6,7,9) 100.518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970642 0.665554 -0.020005 2 1 0 1.759917 1.395411 -0.105510 3 6 0 0.971465 -0.664558 -0.020011 4 1 0 1.761634 -1.393444 -0.105536 5 8 0 -0.315423 1.150586 0.183121 6 8 0 -0.314017 -1.151176 0.183075 7 6 0 -1.147405 -0.000813 0.037610 8 1 0 -1.917388 -0.001287 0.813887 9 1 0 -1.601994 -0.001073 -0.968408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078405 0.000000 3 C 1.330113 2.207361 0.000000 4 H 2.207364 2.788856 1.078404 0.000000 5 O 1.389417 2.109569 2.234299 3.296904 0.000000 6 O 2.234301 3.296906 1.389426 2.109577 2.301762 7 C 2.221146 3.228382 2.221146 3.228377 1.427966 8 H 3.079087 4.039633 3.079089 4.039634 2.071466 9 H 2.821758 3.741284 2.821766 3.741288 2.075476 6 7 8 9 6 O 0.000000 7 C 1.427947 0.000000 8 H 2.071465 1.093380 0.000000 9 H 2.075461 1.103958 1.809986 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 -0.981415 0.665023 0.031604 2 1 0 -1.774738 1.394366 0.072278 3 6 0 -0.981373 -0.665089 0.031588 4 1 0 -1.774642 -1.394490 0.072259 5 8 0 0.313772 1.150894 -0.098401 6 8 0 0.313860 -1.150869 -0.098393 7 6 0 1.136930 0.000033 0.093996 8 1 0 1.949624 0.000073 -0.637448 9 1 0 1.533840 0.000050 1.124135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519019 8.5609806 4.5433909 ********************************************************************** 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 -10.23428 Alpha occ. eigenvalues -- -1.10933 -1.01365 -0.76948 -0.65007 -0.61311 Alpha occ. eigenvalues -- -0.53938 -0.50519 -0.45207 -0.44143 -0.38871 Alpha occ. eigenvalues -- -0.36716 -0.35246 -0.33766 -0.19595 Alpha virt. eigenvalues -- 0.03793 0.11563 0.11925 0.13058 0.14112 Alpha virt. eigenvalues -- 0.16653 0.16678 0.19475 0.32415 0.39149 Alpha virt. eigenvalues -- 0.48285 0.51816 0.53324 0.54518 0.58043 Alpha virt. eigenvalues -- 0.60432 0.62294 0.66866 0.72946 0.80966 Alpha virt. eigenvalues -- 0.82784 0.83258 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00705 1.03438 1.05746 1.05964 1.15370 Alpha virt. eigenvalues -- 1.21343 1.28695 1.39387 1.44126 1.45455 Alpha virt. eigenvalues -- 1.51819 1.57128 1.68535 1.71650 1.86107 Alpha virt. eigenvalues -- 1.91138 1.93713 1.97944 1.99324 2.06413 Alpha virt. eigenvalues -- 2.14233 2.18733 2.24277 2.26761 2.37801 Alpha virt. eigenvalues -- 2.42048 2.52254 2.55130 2.68962 2.71577 Alpha virt. eigenvalues -- 2.72855 2.86868 2.90456 3.10260 3.91129 Alpha virt. eigenvalues -- 4.02930 4.14596 4.29393 4.33727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824632 0.372551 0.629336 -0.041800 0.249823 -0.046108 2 H 0.372551 0.529476 -0.041801 0.000925 -0.034815 0.002674 3 C 0.629336 -0.041801 4.824639 0.372550 -0.046109 0.249822 4 H -0.041800 0.000925 0.372550 0.529476 0.002674 -0.034815 5 O 0.249823 -0.034815 -0.046109 0.002674 8.165792 -0.042713 6 O -0.046108 0.002674 0.249822 -0.034815 -0.042713 8.165786 7 C -0.060698 0.006378 -0.060699 0.006378 0.264431 0.264437 8 H 0.004577 -0.000197 0.004576 -0.000197 -0.032250 -0.032250 9 H 0.007495 -0.000051 0.007496 -0.000051 -0.054146 -0.054149 7 8 9 1 C -0.060698 0.004577 0.007495 2 H 0.006378 -0.000197 -0.000051 3 C -0.060699 0.004576 0.007496 4 H 0.006378 -0.000197 -0.000051 5 O 0.264431 -0.032250 -0.054146 6 O 0.264437 -0.032250 -0.054149 7 C 4.655098 0.370664 0.352096 8 H 0.370664 0.593317 -0.067012 9 H 0.352096 -0.067012 0.673745 Mulliken charges: 1 1 C 0.060192 2 H 0.164861 3 C 0.060190 4 H 0.164861 5 O -0.472685 6 O -0.472682 7 C 0.201915 8 H 0.158772 9 H 0.134577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225052 3 C 0.225051 5 O -0.472685 6 O -0.472682 7 C 0.495264 Electronic spatial extent (au): = 296.4229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3885 Tot= 0.7105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0478 YY= -30.8547 ZZ= -29.5575 XY= 0.0003 XZ= -0.1002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7722 YY= -3.0347 ZZ= -1.7375 XY= 0.0003 XZ= -0.1002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1024 YYY= -0.0007 ZZZ= -0.8364 XYY= -6.3067 XXY= 0.0005 XXZ= -0.3972 XZZ= 3.2708 YZZ= 0.0001 YYZ= 0.3647 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6462 YYYY= -155.0274 ZZZZ= -35.1810 XXXY= -0.0006 XXXZ= -3.0466 YYYX= 0.0007 YYYZ= 0.0000 ZZZX= 0.1111 ZZZY= 0.0000 XXYY= -46.7596 XXZZ= -36.6569 YYZZ= -32.2950 XXYZ= -0.0001 YYXZ= -0.0878 ZZXY= -0.0001 N-N= 1.776657133311D+02 E-N=-9.803371285393D+02 KE= 2.647883820604D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C3H4O2|FHT14|08-Fe b-2018|0||# opt=calcfc b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||dioxole_optPM6+631Gd||0,1|C,0.970642349,0.6655542396,-0.020 0050398|H,1.7599170205,1.3954113399,-0.1055103578|C,0.9714651449,-0.66 45580638,-0.0200105198|H,1.7616337869,-1.3934442298,-0.1055363914|O,-0 .3154227498,1.1505860329,0.183121174|O,-0.3140167716,-1.1511759395,0.1 830753832|C,-1.1474052343,-0.0008128635,0.037610061|H,-1.9173884653,-0 .0012869384,0.8138872967|H,-1.6019940803,-0.0010725775,-0.9684076062|| Version=EM64W-G09RevD.01|State=1-A|HF=-267.1104791|RMSD=1.988e-009|RMS F=1.062e-005|Dipole=0.2249903,0.0001353,-0.1658674|Quadrupole=3.524099 8,-2.2562114,-1.2678884,0.0035606,-0.3475841,-0.0002562|PG=C01 [X(C3H4 O2)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 16:35:54 2018.