Entering Link 1 = C:\G09W\l1.exe PID= 34004. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\1-3 Dioxol e B3LYP.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 0. 0. 0. H 1.06999 -0.00531 0.00003 H -0.35165 1.01056 -0.00001 C -1.29453 -1.81059 -0.73587 H -1.80269 -2.5209 -1.35403 C -1.29461 -1.81058 0.73591 H -1.80276 -2.52089 1.35408 O -0.54706 -0.76564 -1.17992 O -0.54714 -0.76562 1.17989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.5092 estimate D2E/DX2 ! ! R4 R(1,9) 1.5092 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.4718 estimate D2E/DX2 ! ! R7 R(4,8) 1.3593 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.3593 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 111.0991 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.0999 estimate D2E/DX2 ! ! A4 A(3,1,8) 111.1001 estimate D2E/DX2 ! ! A5 A(3,1,9) 111.0989 estimate D2E/DX2 ! ! A6 A(8,1,9) 102.853 estimate D2E/DX2 ! ! A7 A(5,4,6) 125.2892 estimate D2E/DX2 ! ! A8 A(5,4,8) 125.6427 estimate D2E/DX2 ! ! A9 A(6,4,8) 109.0681 estimate D2E/DX2 ! ! A10 A(4,6,7) 125.2923 estimate D2E/DX2 ! ! A11 A(4,6,9) 109.0622 estimate D2E/DX2 ! ! A12 A(7,6,9) 125.6455 estimate D2E/DX2 ! ! A13 A(1,8,4) 109.5061 estimate D2E/DX2 ! ! A14 A(1,9,6) 109.5107 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 118.9624 estimate D2E/DX2 ! ! D2 D(3,1,8,4) -118.9071 estimate D2E/DX2 ! ! D3 D(9,1,8,4) 0.0273 estimate D2E/DX2 ! ! D4 D(2,1,9,6) -118.9629 estimate D2E/DX2 ! ! D5 D(3,1,9,6) 118.9068 estimate D2E/DX2 ! ! D6 D(8,1,9,6) -0.0284 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0045 estimate D2E/DX2 ! ! D8 D(5,4,6,9) -179.9953 estimate D2E/DX2 ! ! D9 D(8,4,6,7) 179.998 estimate D2E/DX2 ! ! D10 D(8,4,6,9) -0.0017 estimate D2E/DX2 ! ! D11 D(5,4,8,1) 179.9765 estimate D2E/DX2 ! ! D12 D(6,4,8,1) -0.017 estimate D2E/DX2 ! ! D13 D(4,6,9,1) 0.0197 estimate D2E/DX2 ! ! D14 D(7,6,9,1) -179.98 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 0.000000 0.000000 0.000000 2 1 0 1.069987 -0.005312 0.000028 3 1 0 -0.351655 1.010564 -0.000007 4 6 0 -1.294530 -1.810589 -0.735867 5 1 0 -1.802692 -2.520901 -1.354032 6 6 0 -1.294610 -1.810577 0.735909 7 1 0 -1.802764 -2.520892 1.354077 8 8 0 -0.547062 -0.765639 -1.179921 9 8 0 -0.547141 -0.765616 1.179889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 2.344257 3.064557 3.064214 0.000000 5 H 3.382018 4.051414 4.050943 1.070000 0.000000 6 C 2.344305 3.064608 3.064241 1.471776 2.265074 7 H 3.382067 4.051456 4.050981 2.265105 2.708110 8 O 1.509203 2.141314 2.141326 1.359343 2.165148 9 O 1.509195 2.141317 2.141305 2.306660 3.328392 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 O 2.306757 3.328490 0.000000 9 O 1.359328 2.165162 2.359810 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 1.229695 -0.000278 0.000156 2 1 0 1.847751 -0.000415 -0.873289 3 1 0 1.847168 -0.000442 0.874013 4 6 0 -0.995905 0.736095 0.000026 5 1 0 -1.869133 1.354458 0.000235 6 6 0 -0.996276 -0.735681 0.000046 7 1 0 -1.869782 -1.353651 0.000203 8 8 0 0.288964 1.179857 -0.000155 9 8 0 0.288401 -1.179953 -0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4107888 8.0517548 4.2193555 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 172.6822131603 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= 3.02D-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=7023057. 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) = -267.078573148 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0103 ********************************************************************** 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 -- -19.18030 -19.18029 -10.30893 -10.23552 -10.23517 Alpha occ. eigenvalues -- -1.08552 -1.00920 -0.75345 -0.64459 -0.60462 Alpha occ. eigenvalues -- -0.52152 -0.49818 -0.46256 -0.46230 -0.35988 Alpha occ. eigenvalues -- -0.35109 -0.34967 -0.34880 -0.16992 Alpha virt. eigenvalues -- 0.02850 0.06028 0.10575 0.12144 0.16052 Alpha virt. eigenvalues -- 0.16403 0.16417 0.18173 0.29398 0.36467 Alpha virt. eigenvalues -- 0.49058 0.51696 0.52201 0.54328 0.59162 Alpha virt. eigenvalues -- 0.59890 0.61990 0.65275 0.71728 0.79219 Alpha virt. eigenvalues -- 0.79311 0.82775 0.89605 0.91115 0.96543 Alpha virt. eigenvalues -- 0.97162 1.00459 1.06756 1.09504 1.13999 Alpha virt. eigenvalues -- 1.20941 1.32667 1.39406 1.43727 1.44718 Alpha virt. eigenvalues -- 1.51494 1.57383 1.68063 1.69505 1.84028 Alpha virt. eigenvalues -- 1.87522 1.88068 1.90943 1.95560 1.97397 Alpha virt. eigenvalues -- 2.08499 2.09101 2.20839 2.28187 2.29925 Alpha virt. eigenvalues -- 2.40438 2.50290 2.50328 2.59243 2.69701 Alpha virt. eigenvalues -- 2.70751 2.81514 2.91743 3.00073 3.88868 Alpha virt. eigenvalues -- 4.03543 4.08895 4.28428 4.34877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669062 0.359116 0.359064 -0.058572 0.005243 -0.058573 2 H 0.359116 0.600269 -0.074375 0.004225 -0.000123 0.004227 3 H 0.359064 -0.074375 0.600390 0.004234 -0.000122 0.004232 4 C -0.058572 0.004225 0.004234 4.882049 0.367317 0.597187 5 H 0.005243 -0.000123 -0.000122 0.367317 0.527586 -0.041122 6 C -0.058573 0.004227 0.004232 0.597187 -0.041122 4.882021 7 H 0.005242 -0.000122 -0.000122 -0.041120 0.001921 0.367319 8 O 0.257093 -0.033031 -0.033058 0.245151 -0.029966 -0.044635 9 O 0.257108 -0.033031 -0.033059 -0.044650 0.002345 0.245149 7 8 9 1 C 0.005242 0.257093 0.257108 2 H -0.000122 -0.033031 -0.033031 3 H -0.000122 -0.033058 -0.033059 4 C -0.041120 0.245151 -0.044650 5 H 0.001921 -0.029966 0.002345 6 C 0.367319 -0.044635 0.245149 7 H 0.527570 0.002344 -0.029964 8 O 0.002344 8.160786 -0.038132 9 O -0.029964 -0.038132 8.160791 Mulliken charges: 1 1 C 0.205217 2 H 0.172846 3 H 0.172817 4 C 0.044179 5 H 0.166921 6 C 0.044196 7 H 0.166932 8 O -0.486551 9 O -0.486556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.550880 4 C 0.211099 6 C 0.211128 8 O -0.486551 9 O -0.486556 Electronic spatial extent (au): = 311.8807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1859 Y= -0.0002 Z= 0.0010 Tot= 0.1859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6275 YY= -31.4210 ZZ= -29.7598 XY= -0.0019 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9753 YY= -3.8182 ZZ= -2.1571 XY= -0.0019 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8916 YYY= 0.0035 ZZZ= -0.0007 XYY= -5.8699 XXY= -0.0041 XXZ= 0.0008 XZZ= 4.5109 YZZ= -0.0010 YYZ= 0.0010 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.1121 YYYY= -167.4173 ZZZZ= -33.5250 XXXY= 0.0032 XXXZ= -0.0068 YYYX= -0.0046 YYYZ= 0.0001 ZZZX= 0.0006 ZZZY= 0.0001 XXYY= -50.3728 XXZZ= -37.9096 YYZZ= -33.8944 XXYZ= 0.0002 YYXZ= -0.0008 ZZXY= 0.0003 N-N= 1.726822131603D+02 E-N=-9.701062400098D+02 KE= 2.643535573062D+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 -0.049697376 -0.069545454 -0.000000737 2 1 0.016782079 -0.008527375 0.000001614 3 1 -0.013505511 0.013123914 -0.000001387 4 6 -0.000467746 -0.000630872 0.139135421 5 1 0.001745949 0.002436274 -0.014650376 6 6 -0.000439285 -0.000618462 -0.139165211 7 1 0.001745369 0.002437505 0.014648638 8 8 0.021911316 0.030653246 0.000812904 9 8 0.021925206 0.030671224 -0.000780868 ------------------------------------------------------------------- Cartesian Forces: Max 0.139165211 RMS 0.043046842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102019131 RMS 0.021903232 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 --- 0.00544 0.01367 0.01442 0.01699 0.07552 Eigenvalues --- 0.09707 0.10840 0.11341 0.16000 0.16000 Eigenvalues --- 0.22601 0.23387 0.30159 0.31013 0.34629 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.49755 Eigenvalues --- 0.52575 RFO step: Lambda=-4.89820389D-02 EMin= 5.44295820D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.04610295 RMS(Int)= 0.00100878 Iteration 2 RMS(Cart)= 0.00108792 RMS(Int)= 0.00022443 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00022443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01682 0.00000 0.03192 0.03192 2.05393 R2 2.02201 0.01683 0.00000 0.03194 0.03194 2.05395 R3 2.85198 -0.04308 0.00000 -0.09242 -0.09215 2.75983 R4 2.85197 -0.04309 0.00000 -0.09243 -0.09216 2.75980 R5 2.02201 0.00602 0.00000 0.01142 0.01142 2.03342 R6 2.78125 -0.10202 0.00000 -0.20444 -0.20478 2.57647 R7 2.56879 0.00523 0.00000 0.00659 0.00647 2.57525 R8 2.02201 0.00602 0.00000 0.01141 0.01141 2.03342 R9 2.56876 0.00525 0.00000 0.00661 0.00649 2.57525 A1 1.91063 0.00846 0.00000 0.03638 0.03621 1.94684 A2 1.93904 -0.00684 0.00000 -0.02380 -0.02371 1.91534 A3 1.93906 -0.00685 0.00000 -0.02381 -0.02372 1.91534 A4 1.93906 -0.00684 0.00000 -0.02380 -0.02371 1.91536 A5 1.93904 -0.00684 0.00000 -0.02379 -0.02370 1.91534 A6 1.79512 0.01875 0.00000 0.05737 0.05819 1.85332 A7 2.18671 0.00720 0.00000 0.03673 0.03697 2.22368 A8 2.19288 -0.02048 0.00000 -0.06915 -0.06890 2.12398 A9 1.90360 0.01328 0.00000 0.03242 0.03193 1.93552 A10 2.18676 0.00718 0.00000 0.03668 0.03693 2.22369 A11 1.90349 0.01331 0.00000 0.03251 0.03202 1.93551 A12 2.19293 -0.02049 0.00000 -0.06919 -0.06894 2.12399 A13 1.91124 -0.02265 0.00000 -0.06111 -0.06104 1.85020 A14 1.91132 -0.02268 0.00000 -0.06118 -0.06110 1.85022 D1 2.07629 -0.00064 0.00000 -0.00665 -0.00681 2.06948 D2 -2.07532 0.00063 0.00000 0.00665 0.00680 -2.06852 D3 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D4 -2.07629 0.00064 0.00000 0.00665 0.00680 -2.06949 D5 2.07532 -0.00064 0.00000 -0.00665 -0.00680 2.06852 D6 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D7 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00007 D8 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D9 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D10 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D11 3.14118 0.00000 0.00000 0.00003 0.00003 3.14121 D12 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D13 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D14 -3.14124 0.00000 0.00000 -0.00003 -0.00002 -3.14127 Item Value Threshold Converged? Maximum Force 0.102019 0.000450 NO RMS Force 0.021903 0.000300 NO Maximum Displacement 0.115065 0.001800 NO RMS Displacement 0.046712 0.001200 NO Predicted change in Energy=-2.570710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029406 -0.041136 0.000010 2 1 0 1.057198 -0.066201 0.000039 3 1 0 -0.405142 0.978755 -0.000012 4 6 0 -1.279959 -1.790184 -0.681696 5 1 0 -1.777269 -2.485349 -1.335373 6 6 0 -1.280010 -1.790150 0.681714 7 1 0 -1.777315 -2.485315 1.335392 8 8 0 -0.539251 -0.754714 -1.167786 9 8 0 -0.539313 -0.754666 1.167788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086892 0.000000 3 H 1.086901 1.797323 0.000000 4 C 2.255610 2.983149 2.982788 0.000000 5 H 3.288229 3.958510 3.958022 1.076042 0.000000 6 C 2.255611 2.983156 2.982781 1.363410 2.190709 7 H 3.288229 3.958503 3.958023 2.190711 2.670765 8 O 1.460440 2.094401 2.094420 1.362765 2.134449 9 O 1.460424 2.094390 2.094399 2.245316 3.285364 6 7 8 9 6 C 0.000000 7 H 1.076040 0.000000 8 O 2.245329 3.285374 0.000000 9 O 1.362764 2.134452 2.335574 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 1.174227 -0.000003 0.000156 2 1 0 1.785888 -0.000001 -0.898290 3 1 0 1.785271 -0.000011 0.899033 4 6 0 -0.975902 0.681701 0.000028 5 1 0 -1.830638 1.335378 0.000213 6 6 0 -0.975903 -0.681709 0.000042 7 1 0 -1.830635 -1.335388 0.000179 8 8 0 0.297222 1.167792 -0.000155 9 8 0 0.297227 -1.167782 -0.000157 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8603690 8.4228534 4.4415874 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 176.5405352986 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= 2.45D-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\ct1515\Transition State\Q2\Exo From Scratch\1-3 Dioxole B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 -0.000115 Ang= 0.01 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=7023057. 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) = -267.105803174 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0090 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 -0.018630773 -0.026080236 -0.000002579 2 1 0.005978627 -0.000783308 -0.000000153 3 1 -0.002681099 0.005405775 -0.000001488 4 6 -0.007727595 -0.010786912 0.050803245 5 1 0.002044037 0.002851496 -0.007998615 6 6 -0.007718845 -0.010789425 -0.050808060 7 1 0.002042222 0.002852277 0.007999392 8 8 0.013346953 0.018665662 -0.001040401 9 8 0.013346473 0.018664672 0.001048658 ------------------------------------------------------------------- Cartesian Forces: Max 0.050808060 RMS 0.017021075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032277889 RMS 0.007963090 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= -2.72D-02 DEPred=-2.57D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0085D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.01354 0.01455 0.01660 0.07280 Eigenvalues --- 0.09706 0.11223 0.11634 0.15047 0.16000 Eigenvalues --- 0.22540 0.24377 0.29044 0.31026 0.34037 Eigenvalues --- 0.37128 0.37230 0.37230 0.37230 0.49686 Eigenvalues --- 0.54199 RFO step: Lambda=-1.97272694D-03 EMin= 5.36842290D-03 Quartic linear search produced a step of 0.37556. Iteration 1 RMS(Cart)= 0.01947243 RMS(Int)= 0.00060958 Iteration 2 RMS(Cart)= 0.00053434 RMS(Int)= 0.00012679 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05393 0.00600 0.01199 0.00361 0.01559 2.06952 R2 2.05395 0.00600 0.01200 0.00361 0.01561 2.06955 R3 2.75983 -0.01550 -0.03461 -0.01273 -0.04716 2.71267 R4 2.75980 -0.01550 -0.03461 -0.01270 -0.04713 2.71267 R5 2.03342 0.00207 0.00429 0.00102 0.00531 2.03874 R6 2.57647 -0.03228 -0.07691 -0.00316 -0.08029 2.49618 R7 2.57525 0.01287 0.00243 0.03013 0.03248 2.60773 R8 2.03342 0.00207 0.00429 0.00103 0.00532 2.03874 R9 2.57525 0.01287 0.00244 0.03012 0.03248 2.60773 A1 1.94684 0.00073 0.01360 -0.03169 -0.01819 1.92865 A2 1.91534 -0.00171 -0.00890 0.00903 0.00006 1.91539 A3 1.91534 -0.00171 -0.00891 0.00904 0.00007 1.91541 A4 1.91536 -0.00171 -0.00890 0.00900 0.00002 1.91538 A5 1.91534 -0.00171 -0.00890 0.00902 0.00005 1.91539 A6 1.85332 0.00633 0.02186 -0.00277 0.01949 1.87280 A7 2.22368 0.00771 0.01389 0.03592 0.04995 2.27364 A8 2.12398 -0.00954 -0.02588 -0.02695 -0.05268 2.07130 A9 1.93552 0.00183 0.01199 -0.00897 0.00273 1.93825 A10 2.22369 0.00771 0.01387 0.03595 0.04996 2.27365 A11 1.93551 0.00183 0.01202 -0.00901 0.00272 1.93823 A12 2.12399 -0.00954 -0.02589 -0.02694 -0.05268 2.07131 A13 1.85020 -0.00499 -0.02292 0.01036 -0.01246 1.83774 A14 1.85022 -0.00500 -0.02295 0.01038 -0.01247 1.83775 D1 2.06948 0.00067 -0.00256 0.01401 0.01144 2.08092 D2 -2.06852 -0.00067 0.00255 -0.01374 -0.01117 -2.07969 D3 0.00049 0.00000 0.00000 0.00011 0.00011 0.00060 D4 -2.06949 -0.00067 0.00256 -0.01399 -0.01143 -2.08092 D5 2.06852 0.00067 -0.00255 0.01373 0.01116 2.07968 D6 -0.00050 0.00000 0.00000 -0.00011 -0.00011 -0.00060 D7 0.00007 0.00000 0.00000 -0.00004 -0.00005 0.00003 D8 -3.14153 0.00000 -0.00001 -0.00013 -0.00014 3.14151 D9 3.14158 0.00000 0.00001 0.00010 0.00011 -3.14149 D10 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 D11 3.14121 0.00000 0.00001 0.00006 0.00007 3.14128 D12 -0.00030 0.00000 0.00000 -0.00008 -0.00008 -0.00038 D13 0.00033 0.00000 0.00000 0.00006 0.00005 0.00039 D14 -3.14127 0.00000 -0.00001 -0.00002 -0.00003 -3.14130 Item Value Threshold Converged? Maximum Force 0.032278 0.000450 NO RMS Force 0.007963 0.000300 NO Maximum Displacement 0.042409 0.001800 NO RMS Displacement 0.019559 0.001200 NO Predicted change in Energy=-4.347762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041482 -0.058074 0.000011 2 1 0 1.053556 -0.073301 0.000031 3 1 0 -0.410777 0.972943 -0.000023 4 6 0 -1.285418 -1.797719 -0.660449 5 1 0 -1.764316 -2.467243 -1.357813 6 6 0 -1.285460 -1.797702 0.660471 7 1 0 -1.764379 -2.467213 1.357834 8 8 0 -0.536065 -0.750344 -1.156176 9 8 0 -0.536127 -0.750309 1.156189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095144 0.000000 3 H 1.095160 1.799694 0.000000 4 C 2.238292 2.980042 2.979551 0.000000 5 H 3.258212 3.938922 3.938343 1.078853 0.000000 6 C 2.238302 2.980056 2.979563 1.320920 2.179693 7 H 3.258222 3.938934 3.938361 2.179700 2.715647 8 O 1.435485 2.078965 2.078967 1.379953 2.120614 9 O 1.435483 2.078974 2.078974 2.226809 3.282761 6 7 8 9 6 C 0.000000 7 H 1.078853 0.000000 8 O 2.226827 3.282779 0.000000 9 O 1.379952 2.120619 2.312364 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 1.156621 -0.000057 0.000177 2 1 0 1.781222 -0.000079 -0.899385 3 1 0 1.780431 -0.000080 0.900308 4 6 0 -0.981979 0.660504 0.000059 5 1 0 -1.805115 1.357907 0.000152 6 6 0 -0.982051 -0.660416 0.000063 7 1 0 -1.805255 -1.357740 0.000138 8 8 0 0.305882 1.156170 -0.000188 9 8 0 0.305765 -1.156194 -0.000188 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9002619 8.6271644 4.5083594 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 177.6589245017 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\ct1515\Transition State\Q2\Exo From Scratch\1-3 Dioxole B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000006 0.000025 Ang= 0.00 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=7023057. 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) = -267.109733522 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0086 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 -0.004146407 -0.005800072 -0.000001765 2 1 0.002160684 -0.000279615 0.000001219 3 1 -0.000965374 0.001957217 0.000000969 4 6 -0.003427532 -0.004787394 -0.004673920 5 1 0.001532733 0.002141610 -0.002859407 6 6 -0.003423055 -0.004783286 0.004668426 7 1 0.001532321 0.002142531 0.002858823 8 8 0.003367005 0.004702578 -0.002836252 9 8 0.003369625 0.004706432 0.002841908 ------------------------------------------------------------------- Cartesian Forces: Max 0.005800072 RMS 0.003257736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009779722 RMS 0.002505659 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 1 2 3 DE= -3.93D-03 DEPred=-4.35D-03 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.8033D-01 Trust test= 9.04D-01 RLast= 1.60D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.01327 0.01476 0.01622 0.07082 Eigenvalues --- 0.09452 0.11398 0.11776 0.13125 0.16000 Eigenvalues --- 0.22521 0.24075 0.28364 0.31026 0.36686 Eigenvalues --- 0.37223 0.37230 0.37230 0.47534 0.49611 Eigenvalues --- 0.59630 RFO step: Lambda=-8.84119759D-04 EMin= 5.36095355D-03 Quartic linear search produced a step of 0.07679. Iteration 1 RMS(Cart)= 0.01721873 RMS(Int)= 0.00024567 Iteration 2 RMS(Cart)= 0.00022641 RMS(Int)= 0.00001945 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06952 0.00216 0.00120 0.00709 0.00829 2.07781 R2 2.06955 0.00217 0.00120 0.00710 0.00830 2.07786 R3 2.71267 -0.00103 -0.00362 -0.00778 -0.01138 2.70129 R4 2.71267 -0.00103 -0.00362 -0.00779 -0.01139 2.70128 R5 2.03874 -0.00016 0.00041 -0.00009 0.00032 2.03906 R6 2.49618 0.00978 -0.00617 0.02390 0.01770 2.51388 R7 2.60773 0.00384 0.00249 0.00811 0.01059 2.61832 R8 2.03874 -0.00016 0.00041 -0.00009 0.00032 2.03906 R9 2.60773 0.00384 0.00249 0.00811 0.01059 2.61833 A1 1.92865 0.00031 -0.00140 0.00080 -0.00063 1.92802 A2 1.91539 -0.00114 0.00000 -0.00460 -0.00462 1.91077 A3 1.91541 -0.00114 0.00001 -0.00462 -0.00464 1.91077 A4 1.91538 -0.00114 0.00000 -0.00458 -0.00461 1.91077 A5 1.91539 -0.00114 0.00000 -0.00460 -0.00462 1.91077 A6 1.87280 0.00435 0.00150 0.01802 0.01956 1.89237 A7 2.27364 0.00470 0.00384 0.02817 0.03202 2.30566 A8 2.07130 -0.00322 -0.00405 -0.02542 -0.02944 2.04185 A9 1.93825 -0.00148 0.00021 -0.00275 -0.00258 1.93567 A10 2.27365 0.00470 0.00384 0.02815 0.03201 2.30566 A11 1.93823 -0.00148 0.00021 -0.00272 -0.00255 1.93568 A12 2.07131 -0.00322 -0.00405 -0.02543 -0.02946 2.04185 A13 1.83774 -0.00069 -0.00096 -0.00627 -0.00721 1.83053 A14 1.83775 -0.00069 -0.00096 -0.00629 -0.00723 1.83053 D1 2.08092 0.00054 0.00088 0.00253 0.00341 2.08433 D2 -2.07969 -0.00054 -0.00086 -0.00238 -0.00323 -2.08292 D3 0.00060 0.00000 0.00001 0.00010 0.00011 0.00071 D4 -2.08092 -0.00054 -0.00088 -0.00254 -0.00342 -2.08433 D5 2.07968 0.00054 0.00086 0.00239 0.00325 2.08293 D6 -0.00060 0.00000 -0.00001 -0.00009 -0.00010 -0.00071 D7 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D8 3.14151 0.00000 -0.00001 -0.00004 -0.00005 3.14146 D9 -3.14149 0.00000 0.00001 0.00003 0.00004 -3.14145 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 3.14128 0.00000 0.00001 -0.00002 -0.00002 3.14126 D12 -0.00038 0.00000 -0.00001 -0.00006 -0.00006 -0.00044 D13 0.00039 0.00000 0.00000 0.00005 0.00005 0.00044 D14 -3.14130 0.00000 0.00000 0.00004 0.00003 -3.14126 Item Value Threshold Converged? Maximum Force 0.009780 0.000450 NO RMS Force 0.002506 0.000300 NO Maximum Displacement 0.058191 0.001800 NO RMS Displacement 0.017185 0.001200 NO Predicted change in Energy=-4.758390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048845 -0.068386 0.000011 2 1 0 1.050585 -0.083284 0.000039 3 1 0 -0.419338 0.966869 -0.000016 4 6 0 -1.287938 -1.801212 -0.665139 5 1 0 -1.753679 -2.452342 -1.388607 6 6 0 -1.287967 -1.801186 0.665150 7 1 0 -1.753736 -2.452293 1.388620 8 8 0 -0.534748 -0.748586 -1.159555 9 8 0 -0.534801 -0.748542 1.159572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099532 0.000000 3 H 1.099554 1.806515 0.000000 4 C 2.231695 2.976983 2.976429 0.000000 5 H 3.243141 3.924878 3.924239 1.079023 0.000000 6 C 2.231688 2.976976 2.976423 1.330289 2.204270 7 H 3.243131 3.924866 3.924232 2.204268 2.777226 8 O 1.429464 2.073780 2.073798 1.385556 2.107378 9 O 1.429458 2.073773 2.073792 2.237163 3.298759 6 7 8 9 6 C 0.000000 7 H 1.079022 0.000000 8 O 2.237153 3.298748 0.000000 9 O 1.385559 2.107375 2.319127 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 1.145937 0.000051 0.000205 2 1 0 1.773378 0.000078 -0.902728 3 1 0 1.772482 0.000080 0.903787 4 6 0 -0.984361 0.665101 0.000075 5 1 0 -1.784947 1.388532 0.000150 6 6 0 -0.984295 -0.665188 0.000074 7 1 0 -1.784811 -1.388695 0.000144 8 8 0 0.309956 1.159577 -0.000218 9 8 0 0.310069 -1.159550 -0.000217 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9466800 8.5422430 4.4978082 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 177.4461823668 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\ct1515\Transition State\Q2\Exo From Scratch\1-3 Dioxole B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 -0.000048 Ang= 0.01 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=7023057. 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) = -267.110156752 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 0.002913501 0.004073893 -0.000001403 2 1 -0.000251365 0.000491395 -0.000000612 3 1 0.000543253 -0.000077315 -0.000000421 4 6 -0.001558914 -0.002178129 0.001834318 5 1 0.000404398 0.000566076 -0.000040714 6 6 -0.001560259 -0.002180093 -0.001830860 7 1 0.000403905 0.000565775 0.000041065 8 8 -0.000445936 -0.000628767 0.000638369 9 8 -0.000448583 -0.000632835 -0.000639742 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073893 RMS 0.001357456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003370339 RMS 0.001056950 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 1 2 3 4 DE= -4.23D-04 DEPred=-4.76D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 8.4853D-01 2.1943D-01 Trust test= 8.89D-01 RLast= 7.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.01311 0.01479 0.01599 0.06951 Eigenvalues --- 0.09288 0.10506 0.11543 0.11913 0.16000 Eigenvalues --- 0.22525 0.27029 0.31039 0.33613 0.36512 Eigenvalues --- 0.37230 0.37230 0.37561 0.49097 0.49619 Eigenvalues --- 0.55484 RFO step: Lambda=-1.20395219D-04 EMin= 5.32469025D-03 Quartic linear search produced a step of -0.08410. Iteration 1 RMS(Cart)= 0.00463029 RMS(Int)= 0.00001888 Iteration 2 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07781 -0.00026 -0.00070 0.00142 0.00072 2.07853 R2 2.07786 -0.00026 -0.00070 0.00143 0.00073 2.07858 R3 2.70129 0.00129 0.00096 0.00079 0.00175 2.70305 R4 2.70128 0.00129 0.00096 0.00080 0.00176 2.70305 R5 2.03906 -0.00049 -0.00003 -0.00105 -0.00107 2.03798 R6 2.51388 -0.00203 -0.00149 -0.00342 -0.00491 2.50897 R7 2.61832 0.00177 -0.00089 0.00530 0.00441 2.62273 R8 2.03906 -0.00049 -0.00003 -0.00105 -0.00107 2.03798 R9 2.61833 0.00177 -0.00089 0.00530 0.00441 2.62273 A1 1.92802 -0.00053 0.00005 -0.00196 -0.00191 1.92611 A2 1.91077 0.00096 0.00039 0.00256 0.00295 1.91372 A3 1.91077 0.00096 0.00039 0.00256 0.00295 1.91372 A4 1.91077 0.00096 0.00039 0.00254 0.00293 1.91370 A5 1.91077 0.00096 0.00039 0.00255 0.00294 1.91371 A6 1.89237 -0.00337 -0.00165 -0.00836 -0.01000 1.88236 A7 2.30566 0.00076 -0.00269 0.01109 0.00840 2.31406 A8 2.04185 -0.00026 0.00248 -0.00859 -0.00611 2.03574 A9 1.93567 -0.00050 0.00022 -0.00251 -0.00229 1.93338 A10 2.30566 0.00076 -0.00269 0.01110 0.00840 2.31406 A11 1.93568 -0.00051 0.00021 -0.00251 -0.00230 1.93338 A12 2.04185 -0.00025 0.00248 -0.00858 -0.00610 2.03574 A13 1.83053 0.00219 0.00061 0.00669 0.00730 1.83783 A14 1.83053 0.00219 0.00061 0.00669 0.00730 1.83783 D1 2.08433 -0.00027 -0.00029 -0.00019 -0.00048 2.08386 D2 -2.08292 0.00028 0.00027 0.00060 0.00087 -2.08205 D3 0.00071 0.00000 -0.00001 0.00019 0.00018 0.00089 D4 -2.08433 0.00027 0.00029 0.00019 0.00048 -2.08386 D5 2.08293 -0.00028 -0.00027 -0.00060 -0.00088 2.08205 D6 -0.00071 0.00000 0.00001 -0.00019 -0.00019 -0.00089 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14146 0.00000 0.00000 -0.00006 -0.00006 3.14140 D9 -3.14145 0.00000 0.00000 0.00005 0.00005 -3.14141 D10 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D11 3.14126 0.00000 0.00000 -0.00007 -0.00007 3.14119 D12 -0.00044 0.00000 0.00001 -0.00012 -0.00011 -0.00056 D13 0.00044 0.00000 0.00000 0.00013 0.00012 0.00056 D14 -3.14126 0.00000 0.00000 0.00008 0.00008 -3.14118 Item Value Threshold Converged? Maximum Force 0.003370 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.009483 0.001800 NO RMS Displacement 0.004625 0.001200 NO Predicted change in Energy=-6.393046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046494 -0.065141 0.000010 2 1 0 1.053332 -0.078874 0.000033 3 1 0 -0.416237 0.970790 -0.000017 4 6 0 -1.291236 -1.805789 -0.663837 5 1 0 -1.753204 -2.451593 -1.393623 6 6 0 -1.291268 -1.805767 0.663853 7 1 0 -1.753272 -2.451546 1.393638 8 8 0 -0.536018 -0.750539 -1.156110 9 8 0 -0.536070 -0.750503 1.156128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099912 0.000000 3 H 1.099938 1.805943 0.000000 4 C 2.240520 2.986630 2.985913 0.000000 5 H 3.248110 3.930485 3.929672 1.078454 0.000000 6 C 2.240520 2.986632 2.985913 1.327691 2.205376 7 H 3.248110 3.930488 3.929672 2.205376 2.787261 8 O 1.430390 2.076977 2.076987 1.387890 2.105122 9 O 1.430390 2.076979 2.076989 2.235214 3.297932 6 7 8 9 6 C 0.000000 7 H 1.078454 0.000000 8 O 2.235213 3.297931 0.000000 9 O 1.387891 2.105122 2.312238 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 1.151760 0.000000 0.000257 2 1 0 1.780411 0.000003 -0.902298 3 1 0 1.779260 0.000002 0.903644 4 6 0 -0.988155 0.663845 0.000096 5 1 0 -1.782182 1.393630 0.000174 6 6 0 -0.988155 -0.663846 0.000098 7 1 0 -1.782181 -1.393631 0.000177 8 8 0 0.309499 1.156119 -0.000274 9 8 0 0.309500 -1.156119 -0.000276 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8899309 8.5813318 4.4940812 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 177.3594469247 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\ct1515\Transition State\Q2\Exo From Scratch\1-3 Dioxole B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000006 0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110216983 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 0.000400471 0.000563531 -0.000000405 2 1 -0.000496263 0.000116345 0.000000208 3 1 0.000269257 -0.000427760 0.000000198 4 6 0.000060288 0.000084584 -0.001085935 5 1 0.000074184 0.000105724 0.000092238 6 6 0.000060717 0.000084629 0.001086175 7 1 0.000074255 0.000105644 -0.000092268 8 8 -0.000221286 -0.000316395 -0.000288005 9 8 -0.000221624 -0.000316303 0.000287793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086175 RMS 0.000379487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937858 RMS 0.000223893 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 1 2 3 4 5 DE= -6.02D-05 DEPred=-6.39D-05 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 8.4853D-01 7.0087D-02 Trust test= 9.42D-01 RLast= 2.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.01307 0.01484 0.01594 0.07007 Eigenvalues --- 0.09133 0.10922 0.11473 0.11847 0.16000 Eigenvalues --- 0.22526 0.27922 0.30992 0.31032 0.37151 Eigenvalues --- 0.37230 0.37230 0.37508 0.49601 0.50915 Eigenvalues --- 0.55173 RFO step: Lambda=-4.07610505D-06 EMin= 5.36183449D-03 Quartic linear search produced a step of -0.05328. Iteration 1 RMS(Cart)= 0.00050873 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07853 -0.00050 -0.00004 -0.00132 -0.00136 2.07718 R2 2.07858 -0.00049 -0.00004 -0.00131 -0.00135 2.07723 R3 2.70305 0.00037 -0.00009 0.00128 0.00119 2.70423 R4 2.70305 0.00037 -0.00009 0.00128 0.00119 2.70423 R5 2.03798 -0.00016 0.00006 -0.00046 -0.00041 2.03758 R6 2.50897 0.00094 0.00026 0.00145 0.00171 2.51068 R7 2.62273 -0.00024 -0.00024 -0.00040 -0.00063 2.62210 R8 2.03798 -0.00016 0.00006 -0.00046 -0.00041 2.03758 R9 2.62273 -0.00024 -0.00023 -0.00040 -0.00063 2.62210 A1 1.92611 -0.00011 0.00010 -0.00094 -0.00084 1.92526 A2 1.91372 0.00000 -0.00016 0.00035 0.00020 1.91391 A3 1.91372 0.00000 -0.00016 0.00035 0.00019 1.91391 A4 1.91370 0.00000 -0.00016 0.00036 0.00020 1.91390 A5 1.91371 0.00000 -0.00016 0.00035 0.00020 1.91390 A6 1.88236 0.00011 0.00053 -0.00045 0.00008 1.88244 A7 2.31406 0.00002 -0.00045 0.00010 -0.00035 2.31371 A8 2.03574 -0.00002 0.00033 -0.00014 0.00019 2.03593 A9 1.93338 0.00000 0.00012 0.00004 0.00016 1.93354 A10 2.31406 0.00002 -0.00045 0.00010 -0.00035 2.31372 A11 1.93338 0.00000 0.00012 0.00004 0.00016 1.93354 A12 2.03574 -0.00002 0.00033 -0.00014 0.00019 2.03593 A13 1.83783 -0.00006 -0.00039 0.00019 -0.00020 1.83762 A14 1.83783 -0.00006 -0.00039 0.00019 -0.00020 1.83763 D1 2.08386 0.00007 0.00003 0.00055 0.00058 2.08443 D2 -2.08205 -0.00007 -0.00005 -0.00017 -0.00021 -2.08226 D3 0.00089 0.00000 -0.00001 0.00020 0.00019 0.00108 D4 -2.08386 -0.00007 -0.00003 -0.00055 -0.00058 -2.08443 D5 2.08205 0.00007 0.00005 0.00017 0.00022 2.08227 D6 -0.00089 0.00000 0.00001 -0.00019 -0.00018 -0.00107 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14139 D9 -3.14141 0.00000 0.00000 0.00003 0.00003 -3.14138 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 3.14119 0.00000 0.00000 -0.00011 -0.00010 3.14109 D12 -0.00056 0.00000 0.00001 -0.00013 -0.00012 -0.00068 D13 0.00056 0.00000 -0.00001 0.00012 0.00011 0.00067 D14 -3.14118 0.00000 0.00000 0.00010 0.00010 -3.14109 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-2.229247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046440 -0.065096 0.000009 2 1 0 1.052676 -0.078249 0.000036 3 1 0 -0.415608 0.970283 -0.000018 4 6 0 -1.291164 -1.805671 -0.664290 5 1 0 -1.753231 -2.451521 -1.393655 6 6 0 -1.291194 -1.805651 0.664306 7 1 0 -1.753294 -2.451477 1.393671 8 8 0 -0.536078 -0.750810 -1.156653 9 8 0 -0.536134 -0.750770 1.156670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099194 0.000000 3 H 1.099225 1.804239 0.000000 4 C 2.240588 2.986453 2.985595 0.000000 5 H 3.248147 3.930382 3.929402 1.078240 0.000000 6 C 2.240588 2.986452 2.985597 1.328596 2.205863 7 H 3.248147 3.930381 3.929404 2.205863 2.787326 8 O 1.431019 2.077114 2.077132 1.387555 2.104769 9 O 1.431018 2.077114 2.077132 2.235795 3.298186 6 7 8 9 6 C 0.000000 7 H 1.078240 0.000000 8 O 2.235795 3.298187 0.000000 9 O 1.387556 2.104769 2.313322 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 1.151878 0.000000 0.000312 2 1 0 1.780612 -0.000001 -0.901308 3 1 0 1.779235 0.000001 0.902930 4 6 0 -0.987968 0.664298 0.000116 5 1 0 -1.782089 1.393663 0.000225 6 6 0 -0.987969 -0.664298 0.000114 7 1 0 -1.782090 -1.393663 0.000221 8 8 0 0.309293 1.156661 -0.000334 9 8 0 0.309293 -1.156661 -0.000332 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8919352 8.5738180 4.4922837 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 177.3344767259 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\ct1515\Transition State\Q2\Exo From Scratch\1-3 Dioxole B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110219203 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000046389 0.000065243 -0.000000130 2 1 -0.000076708 -0.000020993 -0.000000057 3 1 0.000002062 -0.000075400 0.000000060 4 6 0.000017613 0.000025215 0.000107014 5 1 0.000005058 0.000008627 -0.000015907 6 6 0.000017368 0.000025922 -0.000107013 7 1 0.000004985 0.000008682 0.000015859 8 8 -0.000008463 -0.000018437 0.000014685 9 8 -0.000008305 -0.000018859 -0.000014512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107014 RMS 0.000040922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085373 RMS 0.000026487 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 1 2 3 4 5 6 DE= -2.22D-06 DEPred=-2.23D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-03 DXNew= 8.4853D-01 1.0705D-02 Trust test= 9.96D-01 RLast= 3.57D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00536 0.01307 0.01483 0.01594 0.07003 Eigenvalues --- 0.09271 0.11058 0.11475 0.11849 0.16000 Eigenvalues --- 0.22526 0.27905 0.30861 0.31032 0.35421 Eigenvalues --- 0.37230 0.37230 0.37361 0.49604 0.50689 Eigenvalues --- 0.59685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.16326267D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99629 0.00371 Iteration 1 RMS(Cart)= 0.00013751 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07718 -0.00008 0.00001 -0.00023 -0.00022 2.07695 R2 2.07723 -0.00007 0.00000 -0.00021 -0.00021 2.07703 R3 2.70423 -0.00003 0.00000 -0.00004 -0.00004 2.70419 R4 2.70423 -0.00003 0.00000 -0.00004 -0.00004 2.70419 R5 2.03758 0.00000 0.00000 0.00000 0.00000 2.03758 R6 2.51068 -0.00009 -0.00001 -0.00013 -0.00013 2.51055 R7 2.62210 -0.00004 0.00000 -0.00006 -0.00006 2.62204 R8 2.03758 0.00000 0.00000 0.00000 0.00000 2.03758 R9 2.62210 -0.00004 0.00000 -0.00006 -0.00006 2.62204 A1 1.92526 0.00002 0.00000 0.00019 0.00019 1.92545 A2 1.91391 -0.00001 0.00000 -0.00004 -0.00005 1.91387 A3 1.91391 -0.00001 0.00000 -0.00004 -0.00004 1.91387 A4 1.91390 -0.00001 0.00000 -0.00005 -0.00005 1.91385 A5 1.91390 -0.00001 0.00000 -0.00005 -0.00005 1.91385 A6 1.88244 0.00000 0.00000 0.00000 0.00000 1.88244 A7 2.31371 0.00001 0.00000 0.00013 0.00013 2.31385 A8 2.03593 -0.00003 0.00000 -0.00015 -0.00015 2.03578 A9 1.93354 0.00001 0.00000 0.00002 0.00002 1.93356 A10 2.31372 0.00001 0.00000 0.00013 0.00013 2.31385 A11 1.93354 0.00001 0.00000 0.00002 0.00002 1.93356 A12 2.03593 -0.00003 0.00000 -0.00015 -0.00015 2.03578 A13 1.83762 -0.00001 0.00000 -0.00002 -0.00002 1.83761 A14 1.83763 -0.00001 0.00000 -0.00002 -0.00002 1.83761 D1 2.08443 -0.00001 0.00000 0.00016 0.00016 2.08460 D2 -2.08226 0.00001 0.00000 0.00033 0.00034 -2.08193 D3 0.00108 0.00000 0.00000 0.00025 0.00024 0.00132 D4 -2.08443 0.00001 0.00000 -0.00017 -0.00017 -2.08460 D5 2.08227 -0.00001 0.00000 -0.00034 -0.00034 2.08193 D6 -0.00107 0.00000 0.00000 -0.00025 -0.00025 -0.00133 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14139 0.00000 0.00000 -0.00006 -0.00006 3.14133 D9 -3.14138 0.00000 0.00000 0.00005 0.00005 -3.14133 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 3.14109 0.00000 0.00000 -0.00011 -0.00011 3.14098 D12 -0.00068 0.00000 0.00000 -0.00015 -0.00015 -0.00083 D13 0.00067 0.00000 0.00000 0.00017 0.00017 0.00084 D14 -3.14109 0.00000 0.00000 0.00012 0.00012 -3.14097 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-3.671412D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0992 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0992 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.431 -DE/DX = 0.0 ! ! R4 R(1,9) 1.431 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0782 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3286 -DE/DX = -0.0001 ! ! R7 R(4,8) 1.3876 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0782 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3876 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3095 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.659 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.659 -DE/DX = 0.0 ! ! A4 A(3,1,8) 109.6586 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.6586 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.8561 -DE/DX = 0.0 ! ! A7 A(5,4,6) 132.5661 -DE/DX = 0.0 ! ! A8 A(5,4,8) 116.6501 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.7838 -DE/DX = 0.0 ! ! A10 A(4,6,7) 132.5661 -DE/DX = 0.0 ! ! A11 A(4,6,9) 110.7837 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.6501 -DE/DX = 0.0 ! ! A13 A(1,8,4) 105.2882 -DE/DX = 0.0 ! ! A14 A(1,9,6) 105.2882 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 119.4293 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -119.305 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 0.0617 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -119.4291 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 119.3051 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -0.0616 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 179.9881 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -179.9879 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) 0.0003 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 179.971 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -0.039 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 0.0386 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) -179.9711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046440 -0.065096 0.000009 2 1 0 1.052676 -0.078249 0.000036 3 1 0 -0.415608 0.970283 -0.000018 4 6 0 -1.291164 -1.805671 -0.664290 5 1 0 -1.753231 -2.451521 -1.393655 6 6 0 -1.291194 -1.805651 0.664306 7 1 0 -1.753294 -2.451477 1.393671 8 8 0 -0.536078 -0.750810 -1.156653 9 8 0 -0.536134 -0.750770 1.156670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099194 0.000000 3 H 1.099225 1.804239 0.000000 4 C 2.240588 2.986453 2.985595 0.000000 5 H 3.248147 3.930382 3.929402 1.078240 0.000000 6 C 2.240588 2.986452 2.985597 1.328596 2.205863 7 H 3.248147 3.930381 3.929404 2.205863 2.787326 8 O 1.431019 2.077114 2.077132 1.387555 2.104769 9 O 1.431018 2.077114 2.077132 2.235795 3.298186 6 7 8 9 6 C 0.000000 7 H 1.078240 0.000000 8 O 2.235795 3.298187 0.000000 9 O 1.387556 2.104769 2.313322 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 1.151878 0.000000 0.000312 2 1 0 1.780612 -0.000001 -0.901308 3 1 0 1.779235 0.000001 0.902930 4 6 0 -0.987968 0.664298 0.000116 5 1 0 -1.782089 1.393663 0.000225 6 6 0 -0.987969 -0.664298 0.000114 7 1 0 -1.782090 -1.393663 0.000221 8 8 0 0.309293 1.156661 -0.000334 9 8 0 0.309293 -1.156661 -0.000332 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8919352 8.5738180 4.4922837 ********************************************************************** 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 -- -19.17666 -19.17666 -10.29327 -10.23432 -10.23341 Alpha occ. eigenvalues -- -1.10749 -1.01356 -0.77024 -0.64965 -0.61462 Alpha occ. eigenvalues -- -0.53866 -0.50183 -0.45168 -0.44349 -0.38909 Alpha occ. eigenvalues -- -0.35725 -0.35387 -0.34737 -0.19196 Alpha virt. eigenvalues -- 0.04245 0.11181 0.11858 0.12956 0.14377 Alpha virt. eigenvalues -- 0.16594 0.16700 0.19010 0.32770 0.39155 Alpha virt. eigenvalues -- 0.48385 0.51815 0.52601 0.54651 0.58585 Alpha virt. eigenvalues -- 0.60596 0.62262 0.67079 0.73030 0.81322 Alpha virt. eigenvalues -- 0.81343 0.82910 0.86859 0.89958 0.97011 Alpha virt. eigenvalues -- 1.00047 1.03208 1.05855 1.06491 1.13715 Alpha virt. eigenvalues -- 1.21222 1.34438 1.38948 1.40216 1.45626 Alpha virt. eigenvalues -- 1.51155 1.57612 1.69498 1.70487 1.89272 Alpha virt. eigenvalues -- 1.90857 1.93487 1.97289 1.98099 2.04093 Alpha virt. eigenvalues -- 2.18544 2.20275 2.21246 2.21995 2.36789 Alpha virt. eigenvalues -- 2.42600 2.54729 2.55001 2.67409 2.73093 Alpha virt. eigenvalues -- 2.73632 2.85736 2.90663 3.10399 3.92829 Alpha virt. eigenvalues -- 4.01697 4.14797 4.29423 4.34229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648116 0.361991 0.361924 -0.059839 0.006314 -0.059839 2 H 0.361991 0.638656 -0.072882 0.005241 -0.000162 0.005241 3 H 0.361924 -0.072882 0.638951 0.005251 -0.000162 0.005251 4 C -0.059839 0.005241 0.005251 4.815406 0.372805 0.635476 5 H 0.006314 -0.000162 -0.000162 0.372805 0.529375 -0.041727 6 C -0.059839 0.005241 0.005251 0.635476 -0.041727 4.815407 7 H 0.006314 -0.000162 -0.000162 -0.041727 0.000816 0.372805 8 O 0.263317 -0.042418 -0.042497 0.249948 -0.034904 -0.044200 9 O 0.263318 -0.042418 -0.042498 -0.044200 0.002727 0.249948 7 8 9 1 C 0.006314 0.263317 0.263318 2 H -0.000162 -0.042418 -0.042418 3 H -0.000162 -0.042497 -0.042498 4 C -0.041727 0.249948 -0.044200 5 H 0.000816 -0.034904 0.002727 6 C 0.372805 -0.044200 0.249948 7 H 0.529374 0.002727 -0.034903 8 O 0.002727 8.165826 -0.040183 9 O -0.034903 -0.040183 8.165827 Mulliken charges: 1 1 C 0.208386 2 H 0.146912 3 H 0.146824 4 C 0.061639 5 H 0.164918 6 C 0.061639 7 H 0.164918 8 O -0.477617 9 O -0.477618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.502121 4 C 0.226557 6 C 0.226557 8 O -0.477617 9 O -0.477618 Electronic spatial extent (au): = 298.1292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5828 Y= 0.0000 Z= 0.0012 Tot= 0.5828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1160 YY= -30.9186 ZZ= -29.4386 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7084 YY= -3.0942 ZZ= -1.6142 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5838 YYY= 0.0000 ZZZ= -0.0030 XYY= -6.3300 XXY= 0.0000 XXZ= -0.0019 XZZ= 3.4881 YZZ= 0.0000 YYZ= 0.0012 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5739 YYYY= -155.9565 ZZZZ= -33.6561 XXXY= 0.0000 XXXZ= -0.0109 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -47.2435 XXZZ= -36.7048 YYZZ= -32.2067 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773344767259D+02 E-N=-9.796811176806D+02 KE= 2.647828289005D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C3H4O2|CT1515|14-D ec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.0464395271,-0.0650960603,0.000 0089696|H,1.0526755504,-0.0782491998,0.0000360781|H,-0.4156079792,0.97 02833668,-0.0000180339|C,-1.2911638143,-1.8056710883,-0.6642901204|H,- 1.7532312179,-2.4515206284,-1.3936551599|C,-1.2911936884,-1.8056509747 ,0.6643061338|H,-1.7532942111,-2.4514771209,1.3936709563|O,-0.53607780 55,-0.7508096188,-1.1566527158|O,-0.5361341168,-0.7507701456,1.1566695 822||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1102192|RMSD=3.821e-00 9|RMSF=4.092e-005|Dipole=-0.1337962,-0.186226,-0.0000009|Quadrupole=0. 3911585,1.9093194,-2.3004779,2.2244131,0.0000329,-0.000022|PG=C01 [X(C 3H4O2)]||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 19:51:35 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\ct1515\Transition State\Q2\Exo From Scratch\1-3 Dioxole B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0464395271,-0.0650960603,0.0000089696 H,0,1.0526755504,-0.0782491998,0.0000360781 H,0,-0.4156079792,0.9702833668,-0.0000180339 C,0,-1.2911638143,-1.8056710883,-0.6642901204 H,0,-1.7532312179,-2.4515206284,-1.3936551599 C,0,-1.2911936884,-1.8056509747,0.6643061338 H,0,-1.7532942111,-2.4514771209,1.3936709563 O,0,-0.5360778055,-0.7508096188,-1.1566527158 O,0,-0.5361341168,-0.7507701456,1.1566695822 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0992 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0992 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.431 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.431 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3286 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.3876 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0782 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3876 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.3095 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.659 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.659 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 109.6586 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 109.6586 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.8561 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 132.5661 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 116.6501 calculate D2E/DX2 analytically ! ! A9 A(6,4,8) 110.7838 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 132.5661 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 110.7837 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 116.6501 calculate D2E/DX2 analytically ! ! A13 A(1,8,4) 105.2882 calculate D2E/DX2 analytically ! ! A14 A(1,9,6) 105.2882 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 119.4293 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -119.305 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) 0.0617 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -119.4291 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 119.3051 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) -0.0616 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 179.9881 calculate D2E/DX2 analytically ! ! D9 D(8,4,6,7) -179.9879 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,9) 0.0003 calculate D2E/DX2 analytically ! ! D11 D(5,4,8,1) 179.971 calculate D2E/DX2 analytically ! ! D12 D(6,4,8,1) -0.039 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,1) 0.0386 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,1) -179.9711 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 -0.046440 -0.065096 0.000009 2 1 0 1.052676 -0.078249 0.000036 3 1 0 -0.415608 0.970283 -0.000018 4 6 0 -1.291164 -1.805671 -0.664290 5 1 0 -1.753231 -2.451521 -1.393655 6 6 0 -1.291194 -1.805651 0.664306 7 1 0 -1.753294 -2.451477 1.393671 8 8 0 -0.536078 -0.750810 -1.156653 9 8 0 -0.536134 -0.750770 1.156670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099194 0.000000 3 H 1.099225 1.804239 0.000000 4 C 2.240588 2.986453 2.985595 0.000000 5 H 3.248147 3.930382 3.929402 1.078240 0.000000 6 C 2.240588 2.986452 2.985597 1.328596 2.205863 7 H 3.248147 3.930381 3.929404 2.205863 2.787326 8 O 1.431019 2.077114 2.077132 1.387555 2.104769 9 O 1.431018 2.077114 2.077132 2.235795 3.298186 6 7 8 9 6 C 0.000000 7 H 1.078240 0.000000 8 O 2.235795 3.298187 0.000000 9 O 1.387556 2.104769 2.313322 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 1.151878 0.000000 0.000312 2 1 0 1.780612 -0.000001 -0.901308 3 1 0 1.779235 0.000001 0.902930 4 6 0 -0.987968 0.664298 0.000116 5 1 0 -1.782089 1.393663 0.000225 6 6 0 -0.987969 -0.664298 0.000114 7 1 0 -1.782090 -1.393663 0.000221 8 8 0 0.309293 1.156661 -0.000334 9 8 0 0.309293 -1.156661 -0.000332 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8919352 8.5738180 4.4922837 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 177.3344767259 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\ct1515\Transition State\Q2\Exo From Scratch\1-3 Dioxole B3LYP.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=7023057. 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) = -267.110219203 A.U. after 1 cycles NFock= 1 Conv=0.52D-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= 4.62D+01 5.48D+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= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.65D-04. 24 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.77D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.54D-15 Solved reduced A of dimension 162 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 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 -- -19.17666 -19.17666 -10.29327 -10.23432 -10.23341 Alpha occ. eigenvalues -- -1.10749 -1.01356 -0.77024 -0.64965 -0.61462 Alpha occ. eigenvalues -- -0.53866 -0.50183 -0.45168 -0.44349 -0.38909 Alpha occ. eigenvalues -- -0.35725 -0.35387 -0.34737 -0.19196 Alpha virt. eigenvalues -- 0.04245 0.11181 0.11858 0.12956 0.14377 Alpha virt. eigenvalues -- 0.16594 0.16700 0.19010 0.32770 0.39155 Alpha virt. eigenvalues -- 0.48385 0.51815 0.52601 0.54651 0.58585 Alpha virt. eigenvalues -- 0.60596 0.62262 0.67079 0.73030 0.81322 Alpha virt. eigenvalues -- 0.81343 0.82910 0.86859 0.89958 0.97011 Alpha virt. eigenvalues -- 1.00047 1.03208 1.05855 1.06491 1.13715 Alpha virt. eigenvalues -- 1.21222 1.34438 1.38948 1.40216 1.45626 Alpha virt. eigenvalues -- 1.51155 1.57612 1.69498 1.70487 1.89272 Alpha virt. eigenvalues -- 1.90857 1.93487 1.97289 1.98099 2.04093 Alpha virt. eigenvalues -- 2.18544 2.20275 2.21246 2.21995 2.36789 Alpha virt. eigenvalues -- 2.42600 2.54729 2.55001 2.67409 2.73093 Alpha virt. eigenvalues -- 2.73632 2.85736 2.90663 3.10399 3.92829 Alpha virt. eigenvalues -- 4.01697 4.14797 4.29423 4.34229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648116 0.361991 0.361924 -0.059839 0.006314 -0.059839 2 H 0.361991 0.638656 -0.072882 0.005241 -0.000162 0.005241 3 H 0.361924 -0.072882 0.638951 0.005251 -0.000162 0.005251 4 C -0.059839 0.005241 0.005251 4.815407 0.372805 0.635476 5 H 0.006314 -0.000162 -0.000162 0.372805 0.529375 -0.041727 6 C -0.059839 0.005241 0.005251 0.635476 -0.041727 4.815406 7 H 0.006314 -0.000162 -0.000162 -0.041727 0.000816 0.372805 8 O 0.263317 -0.042418 -0.042497 0.249948 -0.034904 -0.044200 9 O 0.263318 -0.042418 -0.042498 -0.044200 0.002727 0.249948 7 8 9 1 C 0.006314 0.263317 0.263318 2 H -0.000162 -0.042418 -0.042418 3 H -0.000162 -0.042497 -0.042498 4 C -0.041727 0.249948 -0.044200 5 H 0.000816 -0.034904 0.002727 6 C 0.372805 -0.044200 0.249948 7 H 0.529374 0.002727 -0.034903 8 O 0.002727 8.165827 -0.040183 9 O -0.034903 -0.040183 8.165826 Mulliken charges: 1 1 C 0.208385 2 H 0.146912 3 H 0.146824 4 C 0.061639 5 H 0.164918 6 C 0.061639 7 H 0.164918 8 O -0.477618 9 O -0.477617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.502121 4 C 0.226557 6 C 0.226557 8 O -0.477618 9 O -0.477617 APT charges: 1 1 C 0.778327 2 H -0.080824 3 H -0.081016 4 C 0.240850 5 H 0.082712 6 C 0.240850 7 H 0.082712 8 O -0.631806 9 O -0.631805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.616487 4 C 0.323562 6 C 0.323562 8 O -0.631806 9 O -0.631805 Electronic spatial extent (au): = 298.1292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5828 Y= 0.0000 Z= 0.0012 Tot= 0.5828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1160 YY= -30.9186 ZZ= -29.4386 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7084 YY= -3.0942 ZZ= -1.6142 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5838 YYY= 0.0000 ZZZ= -0.0030 XYY= -6.3300 XXY= 0.0000 XXZ= -0.0019 XZZ= 3.4881 YZZ= 0.0000 YYZ= 0.0012 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5739 YYYY= -155.9565 ZZZZ= -33.6561 XXXY= 0.0000 XXXZ= -0.0109 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -47.2435 XXZZ= -36.7048 YYZZ= -32.2067 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773344767259D+02 E-N=-9.796811187646D+02 KE= 2.647828292376D+02 Exact polarizability: 40.363 0.000 37.581 0.000 0.000 21.924 Approx polarizability: 51.795 0.000 68.657 -0.001 0.000 30.051 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 --- -107.6324 0.0011 0.0014 0.0014 6.5848 7.6554 Low frequencies --- 8.8875 514.6269 712.0453 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2606890 3.9450301 25.1679580 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 -- -107.6315 514.6268 712.0453 Red. masses -- 2.7346 4.6889 1.1929 Frc consts -- 0.0187 0.7317 0.3563 IR Inten -- 9.3772 0.0000 55.1556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 2 1 0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 3 1 -0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 4 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 5 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 6 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 7 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 -0.70 8 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 9 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 726.2698 776.8221 888.2117 Red. masses -- 8.1020 1.2512 9.0607 Frc consts -- 2.5179 0.4449 4.2116 IR Inten -- 3.7484 0.0000 8.7346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 2 1 -0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.04 0.00 3 1 -0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.04 0.00 4 6 0.17 0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 5 1 -0.18 -0.35 0.00 0.00 0.00 0.70 -0.28 0.30 0.00 6 6 0.17 -0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 7 1 -0.18 0.35 0.00 0.00 0.00 -0.70 0.28 0.30 0.00 8 8 -0.01 0.45 0.00 0.00 0.00 -0.01 -0.29 -0.15 0.00 9 8 -0.01 -0.45 0.00 0.00 0.00 0.01 0.29 -0.15 0.00 7 8 9 A A A Frequencies -- 942.6302 1013.9869 1018.1210 Red. masses -- 3.3835 5.4724 5.6537 Frc consts -- 1.7713 3.3150 3.4529 IR Inten -- 105.3400 11.7703 8.8829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 -0.19 0.00 0.49 0.00 0.00 2 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 3 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 4 6 0.06 0.05 0.00 0.34 -0.04 0.00 -0.24 0.01 0.00 5 1 0.35 0.35 0.00 0.49 0.13 0.00 -0.29 -0.03 0.00 6 6 -0.06 0.05 0.00 -0.34 -0.04 0.00 -0.24 -0.01 0.00 7 1 -0.35 0.35 0.00 -0.49 0.13 0.00 -0.29 0.03 0.00 8 8 -0.02 -0.20 0.00 -0.20 0.08 0.00 -0.02 0.16 0.00 9 8 0.02 -0.20 0.00 0.20 0.08 0.00 -0.02 -0.16 0.00 10 11 12 A A A Frequencies -- 1130.6578 1153.5698 1203.5556 Red. masses -- 1.7059 1.4895 1.0374 Frc consts -- 1.2849 1.1679 0.8854 IR Inten -- 34.8469 10.8117 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 3 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 4 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 6 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 8 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 9 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 13 14 15 A A A Frequencies -- 1212.5580 1312.6340 1471.2298 Red. masses -- 2.4592 1.2790 1.3742 Frc consts -- 2.1304 1.2984 1.7525 IR Inten -- 184.7545 2.0903 9.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 1 0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.66 0.00 3 1 0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.67 0.00 4 6 0.12 0.01 0.00 -0.08 -0.06 0.00 -0.06 -0.04 0.00 5 1 0.51 0.42 0.00 0.41 0.47 0.00 0.12 0.17 0.00 6 6 0.12 -0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 7 1 0.51 -0.42 0.00 -0.41 0.47 0.00 -0.12 0.17 0.00 8 8 -0.18 0.02 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 9 8 -0.18 -0.02 0.00 0.02 0.03 0.00 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1580.3207 1711.0071 3014.7132 Red. masses -- 1.1006 5.9134 1.0529 Frc consts -- 1.6194 10.1998 5.6379 IR Inten -- 9.7022 33.6718 103.4004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 2 1 0.57 0.00 0.42 0.03 0.00 -0.01 -0.38 0.00 0.59 3 1 0.57 0.00 -0.42 0.03 0.00 0.01 -0.38 0.00 -0.60 4 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.52 -0.04 0.00 -0.01 0.00 0.00 6 6 0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.52 0.04 0.00 -0.01 0.00 0.00 8 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3051.5119 3302.6719 3328.1823 Red. masses -- 1.1203 1.0884 1.1131 Frc consts -- 6.1461 6.9948 7.2646 IR Inten -- 82.4406 1.6400 1.4104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 5 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 6 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 7 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 -- 202.96383 210.49446 401.74248 X 0.00000 1.00000 0.00002 Y 1.00000 0.00000 0.00000 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42675 0.41148 0.21560 Rotational constants (GHZ): 8.89194 8.57382 4.49228 1 imaginary frequencies ignored. Zero-point vibrational energy 179830.6 (Joules/Mol) 42.98054 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.43 1024.47 1044.94 1117.67 1277.94 (Kelvin) 1356.23 1458.90 1464.85 1626.76 1659.73 1731.65 1744.60 1888.59 2116.77 2273.73 2461.75 4337.49 4390.44 4751.80 4788.51 Zero-point correction= 0.068494 (Hartree/Particle) Thermal correction to Energy= 0.072104 Thermal correction to Enthalpy= 0.073048 Thermal correction to Gibbs Free Energy= 0.042074 Sum of electronic and zero-point Energies= -267.041725 Sum of electronic and thermal Energies= -267.038115 Sum of electronic and thermal Enthalpies= -267.037171 Sum of electronic and thermal Free Energies= -267.068145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.246 12.344 65.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.355 Vibrational 43.468 6.382 2.095 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.443790D-19 -19.352823 -44.561521 Total V=0 0.141937D+13 12.152095 27.981233 Vib (Bot) 0.393897D-31 -31.404618 -72.311805 Vib (Bot) 1 0.315195D+00 -0.501421 -1.154565 Vib (V=0) 0.125980D+01 0.100300 0.230949 Vib (V=0) 1 0.109106D+01 0.037847 0.087146 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468975D+05 4.671150 10.755720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046393 0.000065248 -0.000000043 2 1 -0.000076709 -0.000020994 -0.000000075 3 1 0.000002061 -0.000075401 0.000000042 4 6 0.000017558 0.000025138 0.000107067 5 1 0.000005048 0.000008613 -0.000015939 6 6 0.000017419 0.000025993 -0.000106933 7 1 0.000004994 0.000008695 0.000015826 8 8 -0.000008409 -0.000018363 0.000014615 9 8 -0.000008355 -0.000018930 -0.000014561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107067 RMS 0.000040919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085357 RMS 0.000026485 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 --- -0.00137 0.01119 0.02164 0.03449 0.08515 Eigenvalues --- 0.09256 0.10394 0.10548 0.11516 0.12152 Eigenvalues --- 0.20533 0.26112 0.26569 0.29700 0.31839 Eigenvalues --- 0.34452 0.38262 0.38537 0.39282 0.42906 Eigenvalues --- 0.59322 Eigenvalue 1 is -1.37D-03 should be greater than 0.000000 Eigenvector: D6 D3 D5 D2 D4 1 -0.36933 0.36933 -0.36911 0.36911 -0.36902 D1 D13 D12 D14 D11 1 0.36902 0.23260 -0.23260 0.18209 -0.18209 Angle between quadratic step and forces= 79.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042285 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07718 -0.00008 0.00000 -0.00028 -0.00028 2.07690 R2 2.07723 -0.00007 0.00000 -0.00019 -0.00019 2.07704 R3 2.70423 -0.00003 0.00000 -0.00002 -0.00002 2.70421 R4 2.70423 -0.00003 0.00000 -0.00002 -0.00002 2.70421 R5 2.03758 0.00000 0.00000 0.00001 0.00001 2.03759 R6 2.51068 -0.00009 0.00000 -0.00015 -0.00015 2.51054 R7 2.62210 -0.00004 0.00000 -0.00007 -0.00007 2.62203 R8 2.03758 0.00000 0.00000 0.00001 0.00001 2.03759 R9 2.62210 -0.00004 0.00000 -0.00007 -0.00007 2.62203 A1 1.92526 0.00002 0.00000 0.00027 0.00027 1.92553 A2 1.91391 -0.00001 0.00000 -0.00007 -0.00007 1.91384 A3 1.91391 -0.00001 0.00000 -0.00007 -0.00007 1.91384 A4 1.91390 -0.00001 0.00000 -0.00006 -0.00006 1.91384 A5 1.91390 -0.00001 0.00000 -0.00006 -0.00006 1.91384 A6 1.88244 0.00000 0.00000 -0.00002 -0.00002 1.88243 A7 2.31371 0.00001 0.00000 0.00015 0.00015 2.31386 A8 2.03593 -0.00003 0.00000 -0.00017 -0.00017 2.03575 A9 1.93354 0.00001 0.00000 0.00003 0.00003 1.93357 A10 2.31372 0.00001 0.00000 0.00015 0.00015 2.31386 A11 1.93354 0.00001 0.00000 0.00003 0.00003 1.93357 A12 2.03593 -0.00003 0.00000 -0.00017 -0.00017 2.03575 A13 1.83762 -0.00001 0.00000 -0.00002 -0.00002 1.83760 A14 1.83763 -0.00001 0.00000 -0.00002 -0.00002 1.83760 D1 2.08443 -0.00001 0.00000 0.00095 0.00095 2.08538 D2 -2.08226 0.00001 0.00000 0.00120 0.00120 -2.08107 D3 0.00108 0.00000 0.00000 0.00108 0.00108 0.00216 D4 -2.08443 0.00001 0.00000 -0.00095 -0.00095 -2.08538 D5 2.08227 -0.00001 0.00000 -0.00120 -0.00120 2.08107 D6 -0.00107 0.00000 0.00000 -0.00108 -0.00108 -0.00216 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14139 0.00000 0.00000 -0.00015 -0.00015 3.14123 D9 -3.14138 0.00000 0.00000 0.00015 0.00015 -3.14123 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14109 0.00000 0.00000 -0.00056 -0.00056 3.14053 D12 -0.00068 0.00000 0.00000 -0.00068 -0.00068 -0.00136 D13 0.00067 0.00000 0.00000 0.00069 0.00069 0.00136 D14 -3.14109 0.00000 0.00000 0.00056 0.00056 -3.14053 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-5.742672D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0992 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0992 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.431 -DE/DX = 0.0 ! ! R4 R(1,9) 1.431 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0782 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3286 -DE/DX = -0.0001 ! ! R7 R(4,8) 1.3876 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0782 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3876 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3095 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.659 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.659 -DE/DX = 0.0 ! ! A4 A(3,1,8) 109.6586 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.6586 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.8561 -DE/DX = 0.0 ! ! A7 A(5,4,6) 132.5661 -DE/DX = 0.0 ! ! A8 A(5,4,8) 116.6501 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.7838 -DE/DX = 0.0 ! ! A10 A(4,6,7) 132.5661 -DE/DX = 0.0 ! ! A11 A(4,6,9) 110.7837 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.6501 -DE/DX = 0.0 ! ! A13 A(1,8,4) 105.2882 -DE/DX = 0.0 ! ! A14 A(1,9,6) 105.2882 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 119.4293 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -119.305 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 0.0617 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -119.4291 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 119.3051 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -0.0616 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 179.9881 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -179.9879 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) 0.0003 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 179.971 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -0.039 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 0.0386 -DE/DX = 0.0 ! ! 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IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 19:54:12 2017.