Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10820. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxol e_Optimisation_DFT.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00454 0.67395 0.00027 H 1.73618 1.4524 0.00139 C 1.00638 -0.67141 -0.00041 H 1.74046 -1.44777 -0.00132 O -0.30597 -1.16705 0.00056 O -0.30915 1.16622 -0.00026 C -1.18334 -0.00152 -0.00004 H -1.75992 -0.00253 -0.93398 H -1.76118 -0.00155 0.93262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0683 estimate D2E/DX2 ! ! R2 R(1,3) 1.3454 estimate D2E/DX2 ! ! R3 R(1,6) 1.4029 estimate D2E/DX2 ! ! R4 R(3,4) 1.0685 estimate D2E/DX2 ! ! R5 R(3,5) 1.4028 estimate D2E/DX2 ! ! R6 R(5,7) 1.4589 estimate D2E/DX2 ! ! R7 R(6,7) 1.4587 estimate D2E/DX2 ! ! R8 R(7,8) 1.0976 estimate D2E/DX2 ! ! R9 R(7,9) 1.0972 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.6973 estimate D2E/DX2 ! ! A2 A(2,1,6) 112.6823 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.6204 estimate D2E/DX2 ! ! A4 A(1,3,4) 136.6813 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.6119 estimate D2E/DX2 ! ! A6 A(4,3,5) 112.7068 estimate D2E/DX2 ! ! A7 A(3,5,7) 106.2811 estimate D2E/DX2 ! ! A8 A(1,6,7) 106.2771 estimate D2E/DX2 ! ! A9 A(5,7,6) 106.2094 estimate D2E/DX2 ! ! A10 A(5,7,8) 108.3939 estimate D2E/DX2 ! ! A11 A(5,7,9) 108.4436 estimate D2E/DX2 ! ! A12 A(6,7,8) 108.3869 estimate D2E/DX2 ! ! A13 A(6,7,9) 108.4079 estimate D2E/DX2 ! ! A14 A(8,7,9) 116.5297 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0971 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.89 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.9259 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.0869 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -179.929 estimate D2E/DX2 ! ! D6 D(3,1,6,7) 0.0539 estimate D2E/DX2 ! ! D7 D(1,3,5,7) 0.082 estimate D2E/DX2 ! ! D8 D(4,3,5,7) -179.9276 estimate D2E/DX2 ! ! D9 D(3,5,7,6) -0.0463 estimate D2E/DX2 ! ! D10 D(3,5,7,8) 116.2393 estimate D2E/DX2 ! ! D11 D(3,5,7,9) -116.3806 estimate D2E/DX2 ! ! D12 D(1,6,7,5) -0.0025 estimate D2E/DX2 ! ! D13 D(1,6,7,8) -116.2929 estimate D2E/DX2 ! ! D14 D(1,6,7,9) 116.3558 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004538 0.673948 0.000267 2 1 0 1.736175 1.452395 0.001385 3 6 0 1.006375 -0.671414 -0.000413 4 1 0 1.740456 -1.447766 -0.001323 5 8 0 -0.305966 -1.167050 0.000558 6 8 0 -0.309151 1.166220 -0.000255 7 6 0 -1.183344 -0.001518 -0.000042 8 1 0 -1.759922 -0.002528 -0.933980 9 1 0 -1.761183 -0.001554 0.932621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068304 0.000000 3 C 1.345363 2.245702 0.000000 4 H 2.245718 2.900165 1.068456 0.000000 5 O 2.259800 3.321420 1.402817 2.065587 0.000000 6 O 1.402894 2.065250 2.259980 3.321718 2.333272 7 C 2.289778 3.261511 2.289897 3.261938 1.458855 8 H 2.995443 3.900564 2.995222 3.900155 2.084097 9 H 2.995797 3.900344 2.996438 3.901955 2.084413 6 7 8 9 6 O 0.000000 7 C 1.458707 0.000000 8 H 2.083879 1.097581 0.000000 9 H 2.083831 1.097159 1.866602 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 -1.004536 0.673951 -0.000267 2 1 0 -1.736171 1.452400 -0.001385 3 6 0 -1.006377 -0.671411 0.000413 4 1 0 -1.740460 -1.447761 0.001323 5 8 0 0.305963 -1.167051 -0.000558 6 8 0 0.309154 1.166219 0.000255 7 6 0 1.183344 -0.001521 0.000042 8 1 0 1.759922 -0.002533 0.933980 9 1 0 1.761183 -0.001559 -0.932621 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6855160 8.3680902 4.3919835 Standard basis: 6-31G(d) (6D, 7F) There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3570401490 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.106620587 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.17359 -19.17358 -10.29569 -10.23688 -10.23608 Alpha occ. eigenvalues -- -1.09072 -1.00139 -0.76510 -0.64613 -0.61211 Alpha occ. eigenvalues -- -0.53388 -0.50161 -0.44681 -0.43639 -0.38899 Alpha occ. eigenvalues -- -0.35570 -0.34932 -0.34075 -0.19197 Alpha virt. eigenvalues -- 0.03774 0.10292 0.11414 0.12119 0.14663 Alpha virt. eigenvalues -- 0.15793 0.16656 0.17927 0.32465 0.38310 Alpha virt. eigenvalues -- 0.48020 0.51544 0.52298 0.53608 0.58372 Alpha virt. eigenvalues -- 0.59647 0.62280 0.68287 0.73449 0.81365 Alpha virt. eigenvalues -- 0.82018 0.83620 0.87413 0.89750 0.96952 Alpha virt. eigenvalues -- 0.98998 1.02687 1.05116 1.06933 1.14509 Alpha virt. eigenvalues -- 1.20203 1.36141 1.39305 1.41130 1.45100 Alpha virt. eigenvalues -- 1.53340 1.57865 1.67363 1.71423 1.86907 Alpha virt. eigenvalues -- 1.90653 1.90910 1.93910 1.99426 2.03652 Alpha virt. eigenvalues -- 2.17811 2.17858 2.18708 2.21492 2.34552 Alpha virt. eigenvalues -- 2.38403 2.52203 2.52891 2.67732 2.70597 Alpha virt. eigenvalues -- 2.73215 2.82453 2.87583 3.08726 3.91605 Alpha virt. eigenvalues -- 3.97625 4.13509 4.29658 4.34975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821760 0.373817 0.621794 -0.039743 -0.041510 0.246145 2 H 0.373817 0.528774 -0.039753 0.000580 0.002624 -0.037328 3 C 0.621794 -0.039753 4.821775 0.373804 0.246098 -0.041498 4 H -0.039743 0.000580 0.373804 0.528722 -0.037304 0.002621 5 O -0.041510 0.002624 0.246098 -0.037304 8.187991 -0.038942 6 O 0.246145 -0.037328 -0.041498 0.002621 -0.038942 8.188048 7 C -0.055757 0.006300 -0.055754 0.006294 0.253360 0.253323 8 H 0.005041 -0.000177 0.005025 -0.000177 -0.041552 -0.041594 9 H 0.005014 -0.000177 0.005025 -0.000176 -0.041474 -0.041495 7 8 9 1 C -0.055757 0.005041 0.005014 2 H 0.006300 -0.000177 -0.000177 3 C -0.055754 0.005025 0.005025 4 H 0.006294 -0.000177 -0.000176 5 O 0.253360 -0.041552 -0.041474 6 O 0.253323 -0.041594 -0.041495 7 C 4.663822 0.360209 0.360198 8 H 0.360209 0.617854 -0.061022 9 H 0.360198 -0.061022 0.617567 Mulliken charges: 1 1 C 0.063439 2 H 0.165339 3 C 0.063482 4 H 0.165379 5 O -0.489293 6 O -0.489280 7 C 0.208006 8 H 0.156392 9 H 0.156538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228777 3 C 0.228861 5 O -0.489293 6 O -0.489280 7 C 0.520935 Electronic spatial extent (au): = 302.7810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4462 Y= 0.0007 Z= -0.0002 Tot= 0.4462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0997 YY= -30.8900 ZZ= -29.3165 XY= -0.0089 XZ= -0.0012 YZ= -0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6690 YY= -3.1213 ZZ= -1.5478 XY= -0.0089 XZ= -0.0012 YZ= -0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4943 YYY= 0.0279 ZZZ= -0.0019 XYY= -6.8249 XXY= -0.0223 XXZ= -0.0057 XZZ= 3.9330 YZZ= -0.0045 YYZ= -0.0002 XYZ= 0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3872 YYYY= -158.7146 ZZZZ= -33.6588 XXXY= 0.0372 XXXZ= -0.0131 YYYX= -0.0281 YYYZ= -0.0101 ZZZX= -0.0006 ZZZY= 0.0000 XXYY= -47.7112 XXZZ= -36.4883 YYZZ= -32.9683 XXYZ= -0.0129 YYXZ= 0.0002 ZZXY= 0.0025 N-N= 1.753570401490D+02 E-N=-9.757180944727D+02 KE= 2.646228541303D+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 -0.019653430 -0.017544762 -0.000074188 2 1 0.010032357 0.000493976 -0.000042391 3 6 -0.019624905 0.017510538 0.000089267 4 1 0.009922762 -0.000404042 0.000031803 5 8 -0.002327170 0.012617536 -0.000026931 6 8 -0.002173448 -0.012645324 0.000115934 7 6 0.034922257 0.000063030 -0.000327429 8 1 -0.005518780 -0.000015517 0.005722419 9 1 -0.005579642 -0.000075434 -0.005488483 ------------------------------------------------------------------- Cartesian Forces: Max 0.034922257 RMS 0.010986127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020286318 RMS 0.006500639 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 --- 0.01061 0.02022 0.02413 0.02644 0.07756 Eigenvalues --- 0.10079 0.11298 0.11672 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33951 0.33998 0.35156 Eigenvalues --- 0.36238 0.37426 0.37445 0.42881 0.44653 Eigenvalues --- 0.53555 RFO step: Lambda=-5.41736412D-03 EMin= 1.06128177D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02521810 RMS(Int)= 0.00068673 Iteration 2 RMS(Cart)= 0.00064769 RMS(Int)= 0.00023554 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01880 0.00723 0.00000 0.01903 0.01903 2.03784 R2 2.54237 -0.02029 0.00000 -0.03602 -0.03620 2.50617 R3 2.65108 -0.01020 0.00000 -0.02239 -0.02245 2.62864 R4 2.01909 0.00711 0.00000 0.01873 0.01873 2.03782 R5 2.65094 -0.01015 0.00000 -0.02228 -0.02234 2.62860 R6 2.75684 -0.01474 0.00000 -0.03897 -0.03882 2.71801 R7 2.75656 -0.01463 0.00000 -0.03866 -0.03852 2.71804 R8 2.07413 -0.00197 0.00000 -0.00571 -0.00571 2.06842 R9 2.07333 -0.00173 0.00000 -0.00500 -0.00500 2.06833 A1 2.38582 -0.00818 0.00000 -0.04608 -0.04602 2.33980 A2 1.96668 0.00590 0.00000 0.03901 0.03907 2.00575 A3 1.93069 0.00228 0.00000 0.00707 0.00694 1.93763 A4 2.38554 -0.00818 0.00000 -0.04600 -0.04594 2.33960 A5 1.93054 0.00235 0.00000 0.00739 0.00726 1.93780 A6 1.96710 0.00582 0.00000 0.03861 0.03868 2.00578 A7 1.85496 -0.00462 0.00000 -0.02126 -0.02102 1.83393 A8 1.85488 -0.00458 0.00000 -0.02112 -0.02088 1.83401 A9 1.85370 0.00456 0.00000 0.02792 0.02770 1.88140 A10 1.89183 0.00106 0.00000 0.01436 0.01378 1.90561 A11 1.89270 0.00093 0.00000 0.01313 0.01257 1.90527 A12 1.89171 0.00107 0.00000 0.01447 0.01389 1.90560 A13 1.89207 0.00106 0.00000 0.01417 0.01362 1.90569 A14 2.03383 -0.00759 0.00000 -0.07515 -0.07513 1.95870 D1 -0.00169 0.00001 0.00000 0.00013 0.00015 -0.00154 D2 3.13967 0.00003 0.00000 0.00134 0.00136 3.14103 D3 3.14030 0.00004 0.00000 0.00115 0.00118 3.14148 D4 -0.00152 0.00006 0.00000 0.00236 0.00239 0.00087 D5 -3.14035 -0.00004 0.00000 -0.00132 -0.00127 3.14156 D6 0.00094 -0.00007 0.00000 -0.00210 -0.00210 -0.00116 D7 0.00143 -0.00003 0.00000 -0.00162 -0.00161 -0.00018 D8 -3.14033 -0.00002 0.00000 -0.00073 -0.00067 -3.14100 D9 -0.00081 -0.00001 0.00000 0.00029 0.00027 -0.00053 D10 2.02876 0.00410 0.00000 0.03847 0.03881 2.06757 D11 -2.03122 -0.00405 0.00000 -0.03701 -0.03734 -2.06856 D12 -0.00004 0.00005 0.00000 0.00105 0.00106 0.00101 D13 -2.02969 -0.00405 0.00000 -0.03705 -0.03740 -2.06710 D14 2.03079 0.00401 0.00000 0.03764 0.03798 2.06877 Item Value Threshold Converged? Maximum Force 0.020286 0.000450 NO RMS Force 0.006501 0.000300 NO Maximum Displacement 0.070309 0.001800 NO RMS Displacement 0.025571 0.001200 NO Predicted change in Energy=-2.790654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985084 0.664460 -0.000131 2 1 0 1.759090 1.415333 0.000371 3 6 0 0.986707 -0.661747 0.000106 4 1 0 1.762692 -1.410560 -0.000317 5 8 0 -0.311044 -1.162455 -0.000146 6 8 0 -0.313990 1.161779 0.000567 7 6 0 -1.160005 -0.001421 -0.000323 8 1 0 -1.769826 -0.001912 -0.909266 9 1 0 -1.770729 -0.002746 0.907957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078377 0.000000 3 C 1.326207 2.216040 0.000000 4 H 2.215938 2.825896 1.078367 0.000000 5 O 2.239992 3.306122 1.390995 2.088525 0.000000 6 O 1.391014 2.088528 2.239880 3.305986 2.324236 7 C 2.246064 3.244736 2.245975 3.244663 1.438310 8 H 2.976593 3.910150 2.976712 3.910136 2.073983 9 H 2.977296 3.910791 2.976900 3.910495 2.073707 6 7 8 9 6 O 0.000000 7 C 1.438324 0.000000 8 H 2.073989 1.094558 0.000000 9 H 2.074022 1.094513 1.817223 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990214 0.662565 0.000347 2 1 0 -1.765607 1.412007 0.000060 3 6 0 -0.989385 -0.663642 -0.000158 4 1 0 -1.763985 -1.413889 0.000177 5 8 0 0.309289 -1.161950 -0.000113 6 8 0 0.307939 1.162286 -0.000357 7 6 0 1.156103 0.000652 0.000229 8 1 0 1.765998 0.001104 0.909121 9 1 0 1.766753 0.000639 -0.908102 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8929166 8.5017713 4.4745504 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 176.9991980217 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= 2.17D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000013 -0.000942 Ang= 0.11 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) = -267.109877934 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.002540067 0.006094466 0.000082470 2 1 0.002039500 -0.002205881 -0.000013621 3 6 -0.002466547 -0.006121572 -0.000076257 4 1 0.002034712 0.002196767 0.000007927 5 8 -0.000670581 0.005551883 0.000010510 6 8 -0.000705109 -0.005539497 -0.000030312 7 6 0.008802529 -0.000002325 0.000020451 8 1 -0.003235724 -0.000005656 -0.000234964 9 1 -0.003258713 0.000031816 0.000233796 ------------------------------------------------------------------- Cartesian Forces: Max 0.008802529 RMS 0.003140526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003647998 RMS 0.001562204 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.26D-03 DEPred=-2.79D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9480D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02037 0.02378 0.02622 0.07373 Eigenvalues --- 0.08604 0.11607 0.11961 0.14009 0.16000 Eigenvalues --- 0.22521 0.24562 0.33154 0.33974 0.34724 Eigenvalues --- 0.36258 0.37435 0.38006 0.42862 0.44598 Eigenvalues --- 0.56965 RFO step: Lambda=-3.92801471D-04 EMin= 1.05620377D-02 Quartic linear search produced a step of 0.22749. Iteration 1 RMS(Cart)= 0.01313755 RMS(Int)= 0.00016429 Iteration 2 RMS(Cart)= 0.00014703 RMS(Int)= 0.00006808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03784 -0.00007 0.00433 -0.00336 0.00097 2.03881 R2 2.50617 0.00119 -0.00824 0.00916 0.00087 2.50704 R3 2.62864 -0.00140 -0.00511 0.00016 -0.00496 2.62368 R4 2.03782 -0.00006 0.00426 -0.00327 0.00099 2.03881 R5 2.62860 -0.00142 -0.00508 0.00010 -0.00500 2.62360 R6 2.71801 -0.00294 -0.00883 -0.00423 -0.01303 2.70499 R7 2.71804 -0.00299 -0.00876 -0.00442 -0.01315 2.70489 R8 2.06842 0.00200 -0.00130 0.00816 0.00686 2.07527 R9 2.06833 0.00201 -0.00114 0.00808 0.00694 2.07527 A1 2.33980 -0.00249 -0.01047 -0.01326 -0.02371 2.31609 A2 2.00575 0.00363 0.00889 0.01874 0.02765 2.03339 A3 1.93763 -0.00115 0.00158 -0.00548 -0.00394 1.93370 A4 2.33960 -0.00245 -0.01045 -0.01307 -0.02350 2.31610 A5 1.93780 -0.00120 0.00165 -0.00579 -0.00417 1.93363 A6 2.00578 0.00365 0.00880 0.01886 0.02767 2.03346 A7 1.83393 0.00143 -0.00478 0.00927 0.00456 1.83849 A8 1.83401 0.00141 -0.00475 0.00912 0.00444 1.83845 A9 1.88140 -0.00049 0.00630 -0.00712 -0.00089 1.88051 A10 1.90561 0.00077 0.00313 0.00565 0.00862 1.91423 A11 1.90527 0.00082 0.00286 0.00648 0.00919 1.91446 A12 1.90560 0.00078 0.00316 0.00569 0.00869 1.91429 A13 1.90569 0.00075 0.00310 0.00562 0.00855 1.91425 A14 1.95870 -0.00255 -0.01709 -0.01607 -0.03314 1.92556 D1 -0.00154 0.00002 0.00004 0.00105 0.00108 -0.00046 D2 3.14103 0.00000 0.00031 -0.00058 -0.00027 3.14076 D3 3.14148 -0.00001 0.00027 -0.00074 -0.00047 3.14101 D4 0.00087 -0.00003 0.00054 -0.00237 -0.00182 -0.00095 D5 3.14156 0.00001 -0.00029 0.00047 0.00017 -3.14146 D6 -0.00116 0.00003 -0.00048 0.00187 0.00140 0.00024 D7 -0.00018 0.00002 -0.00037 0.00178 0.00142 0.00124 D8 -3.14100 0.00001 -0.00015 0.00051 0.00034 -3.14066 D9 -0.00053 0.00000 0.00006 -0.00058 -0.00052 -0.00106 D10 2.06757 0.00107 0.00883 0.00529 0.01422 2.08179 D11 -2.06856 -0.00107 -0.00849 -0.00682 -0.01542 -2.08399 D12 0.00101 -0.00001 0.00024 -0.00072 -0.00048 0.00053 D13 -2.06710 -0.00108 -0.00851 -0.00657 -0.01519 -2.08228 D14 2.06877 0.00110 0.00864 0.00608 0.01482 2.08359 Item Value Threshold Converged? Maximum Force 0.003648 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.033879 0.001800 NO RMS Displacement 0.013150 0.001200 NO Predicted change in Energy=-3.283311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983393 0.664654 0.000317 2 1 0 1.775277 1.397405 0.000779 3 6 0 0.985162 -0.662014 -0.000309 4 1 0 1.778995 -1.392652 -0.000906 5 8 0 -0.312141 -1.156508 0.000344 6 8 0 -0.315228 1.155784 0.000202 7 6 0 -1.157608 -0.001458 -0.000243 8 1 0 -1.784302 -0.002379 -0.902056 9 1 0 -1.785569 -0.002099 0.900690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078891 0.000000 3 C 1.326670 2.205786 0.000000 4 H 2.205786 2.790060 1.078889 0.000000 5 O 2.234958 3.298452 1.388351 2.104428 0.000000 6 O 1.388389 2.104423 2.235040 3.298529 2.312293 7 C 2.242229 3.249406 2.242275 3.249470 1.431417 8 H 2.986527 3.930027 2.986336 3.929633 2.076920 9 H 2.987035 3.930404 2.987346 3.930983 2.077082 6 7 8 9 6 O 0.000000 7 C 1.431367 0.000000 8 H 2.076918 1.098186 0.000000 9 H 2.076890 1.098187 1.802747 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988468 0.663674 -0.000279 2 1 0 -1.781048 1.395672 -0.000741 3 6 0 -0.988977 -0.662996 0.000348 4 1 0 -1.782115 -1.394387 0.000944 5 8 0 0.308796 -1.156256 -0.000305 6 8 0 0.309686 1.156037 -0.000164 7 6 0 1.153165 -0.000404 0.000282 8 1 0 1.779860 -0.000729 0.902095 9 1 0 1.781126 -0.000448 -0.900651 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813011 8.5831064 4.4918970 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 177.3276600870 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000033 0.000463 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.110211008 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000325965 0.002679666 -0.000051785 2 1 -0.000232382 -0.000449961 -0.000019914 3 6 -0.000329157 -0.002646335 0.000048328 4 1 -0.000234907 0.000447566 0.000020341 5 8 0.000044781 0.000022995 -0.000030746 6 8 0.000098098 -0.000033803 0.000051100 7 6 0.001490306 -0.000001285 -0.000006462 8 1 -0.000264903 0.000006463 -0.000495203 9 1 -0.000245871 -0.000025305 0.000484341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679666 RMS 0.000811152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992169 RMS 0.000435286 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.33D-04 DEPred=-3.28D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 8.3216D-01 2.2276D-01 Trust test= 1.01D+00 RLast= 7.43D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02036 0.02358 0.02609 0.07286 Eigenvalues --- 0.08701 0.11653 0.12010 0.13527 0.16000 Eigenvalues --- 0.22526 0.25235 0.32209 0.33975 0.34739 Eigenvalues --- 0.36248 0.37435 0.38092 0.42842 0.44222 Eigenvalues --- 0.58452 RFO step: Lambda=-1.70792755D-05 EMin= 1.05526366D-02 Quartic linear search produced a step of 0.04606. Iteration 1 RMS(Cart)= 0.00125810 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03881 -0.00048 0.00004 -0.00121 -0.00116 2.03765 R2 2.50704 0.00199 0.00004 0.00362 0.00366 2.51070 R3 2.62368 -0.00062 -0.00023 -0.00138 -0.00161 2.62207 R4 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03764 R5 2.62360 -0.00059 -0.00023 -0.00131 -0.00154 2.62206 R6 2.70499 -0.00015 -0.00060 -0.00065 -0.00125 2.70374 R7 2.70489 -0.00011 -0.00061 -0.00054 -0.00114 2.70375 R8 2.07527 0.00056 0.00032 0.00151 0.00182 2.07709 R9 2.07527 0.00054 0.00032 0.00145 0.00177 2.07704 A1 2.31609 -0.00012 -0.00109 -0.00094 -0.00203 2.31406 A2 2.03339 0.00023 0.00127 0.00073 0.00201 2.03540 A3 1.93370 -0.00011 -0.00018 0.00021 0.00003 1.93372 A4 2.31610 -0.00013 -0.00108 -0.00100 -0.00208 2.31402 A5 1.93363 -0.00009 -0.00019 0.00035 0.00015 1.93378 A6 2.03346 0.00022 0.00127 0.00065 0.00193 2.03538 A7 1.83849 -0.00031 0.00021 -0.00188 -0.00167 1.83682 A8 1.83845 -0.00029 0.00020 -0.00180 -0.00159 1.83685 A9 1.88051 0.00081 -0.00004 0.00312 0.00308 1.88359 A10 1.91423 -0.00020 0.00040 -0.00074 -0.00034 1.91389 A11 1.91446 -0.00025 0.00042 -0.00119 -0.00077 1.91369 A12 1.91429 -0.00022 0.00040 -0.00088 -0.00049 1.91380 A13 1.91425 -0.00020 0.00039 -0.00074 -0.00035 1.91390 A14 1.92556 0.00008 -0.00153 0.00048 -0.00105 1.92451 D1 -0.00046 0.00000 0.00005 -0.00016 -0.00011 -0.00058 D2 3.14076 0.00002 -0.00001 0.00089 0.00088 -3.14155 D3 3.14101 0.00002 -0.00002 0.00098 0.00095 -3.14122 D4 -0.00095 0.00004 -0.00008 0.00202 0.00194 0.00099 D5 -3.14146 -0.00002 0.00001 -0.00074 -0.00073 3.14100 D6 0.00024 -0.00004 0.00006 -0.00167 -0.00161 -0.00137 D7 0.00124 -0.00003 0.00007 -0.00147 -0.00141 -0.00017 D8 -3.14066 -0.00001 0.00002 -0.00061 -0.00059 -3.14125 D9 -0.00106 0.00001 -0.00002 0.00040 0.00038 -0.00068 D10 2.08179 0.00010 0.00066 0.00076 0.00142 2.08321 D11 -2.08399 -0.00009 -0.00071 0.00012 -0.00059 -2.08457 D12 0.00053 0.00002 -0.00002 0.00072 0.00070 0.00123 D13 -2.08228 -0.00009 -0.00070 0.00027 -0.00043 -2.08271 D14 2.08359 0.00008 0.00068 0.00072 0.00140 2.08499 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.003393 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-9.195523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982242 0.665653 -0.000062 2 1 0 1.775200 1.396335 0.000021 3 6 0 0.983946 -0.662950 0.000063 4 1 0 1.778804 -1.391561 -0.000175 5 8 0 -0.312546 -1.157284 -0.000198 6 8 0 -0.315544 1.156582 0.000872 7 6 0 -1.155813 -0.001445 -0.000275 8 1 0 -1.783552 -0.001787 -0.902536 9 1 0 -1.784761 -0.002811 0.901108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078276 0.000000 3 C 1.328604 2.206068 0.000000 4 H 2.206046 2.787898 1.078273 0.000000 5 O 2.235973 3.298432 1.387536 2.104431 0.000000 6 O 1.387538 2.104446 2.235927 3.298383 2.313869 7 C 2.239709 3.247249 2.239677 3.247214 1.430756 8 H 2.984887 3.928622 2.985107 3.928881 2.076836 9 H 2.985843 3.929744 2.985532 3.929368 2.076675 6 7 8 9 6 O 0.000000 7 C 1.430762 0.000000 8 H 2.076780 1.099151 0.000000 9 H 2.076828 1.099122 1.803645 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987882 0.664131 0.000363 2 1 0 -1.781925 1.393633 0.000536 3 6 0 -0.987612 -0.664473 -0.000163 4 1 0 -1.781387 -1.394264 -0.000112 5 8 0 0.309613 -1.156881 -0.000108 6 8 0 0.309173 1.156988 -0.000479 7 6 0 1.151162 0.000210 0.000282 8 1 0 1.778940 0.000527 0.902516 9 1 0 1.780072 0.000051 -0.901129 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8974972 8.5707820 4.4927828 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 177.3465027855 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000024 -0.000274 Ang= -0.03 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) = -267.110218535 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 0.000088895 0.000010273 0.000069624 2 1 0.000017513 -0.000048381 0.000004788 3 6 0.000106575 -0.000023207 -0.000072200 4 1 0.000019283 0.000045998 -0.000005504 5 8 0.000189259 0.000164854 0.000033647 6 8 0.000172024 -0.000155615 -0.000034949 7 6 -0.000695854 -0.000004806 0.000011252 8 1 0.000053843 -0.000010790 -0.000034731 9 1 0.000048462 0.000021674 0.000028074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695854 RMS 0.000154740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366120 RMS 0.000102986 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.53D-06 DEPred=-9.20D-06 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-03 DXNew= 8.3216D-01 2.6764D-02 Trust test= 8.19D-01 RLast= 8.92D-03 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02069 0.02356 0.02607 0.07265 Eigenvalues --- 0.09028 0.11677 0.12045 0.12648 0.16000 Eigenvalues --- 0.22527 0.28191 0.33644 0.33976 0.35171 Eigenvalues --- 0.36257 0.37435 0.37626 0.42845 0.45148 Eigenvalues --- 0.57358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.10574846D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84733 0.15267 Iteration 1 RMS(Cart)= 0.00050179 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03765 -0.00002 0.00018 -0.00025 -0.00007 2.03757 R2 2.51070 -0.00014 -0.00056 0.00041 -0.00015 2.51055 R3 2.62207 0.00007 0.00025 -0.00019 0.00005 2.62212 R4 2.03764 -0.00002 0.00018 -0.00024 -0.00007 2.03757 R5 2.62206 0.00007 0.00024 -0.00019 0.00004 2.62211 R6 2.70374 0.00014 0.00019 0.00016 0.00035 2.70408 R7 2.70375 0.00013 0.00017 0.00014 0.00032 2.70407 R8 2.07709 0.00000 -0.00028 0.00029 0.00001 2.07711 R9 2.07704 0.00000 -0.00027 0.00027 0.00000 2.07704 A1 2.31406 -0.00002 0.00031 -0.00043 -0.00012 2.31394 A2 2.03540 0.00007 -0.00031 0.00062 0.00032 2.03572 A3 1.93372 -0.00005 0.00000 -0.00020 -0.00020 1.93352 A4 2.31402 -0.00001 0.00032 -0.00040 -0.00008 2.31394 A5 1.93378 -0.00007 -0.00002 -0.00024 -0.00026 1.93352 A6 2.03538 0.00008 -0.00029 0.00064 0.00034 2.03573 A7 1.83682 0.00024 0.00025 0.00056 0.00081 1.83763 A8 1.83685 0.00024 0.00024 0.00054 0.00078 1.83763 A9 1.88359 -0.00037 -0.00047 -0.00065 -0.00112 1.88247 A10 1.91389 0.00006 0.00005 -0.00009 -0.00004 1.91385 A11 1.91369 0.00010 0.00012 0.00011 0.00023 1.91392 A12 1.91380 0.00009 0.00007 0.00005 0.00012 1.91392 A13 1.91390 0.00005 0.00005 -0.00010 -0.00005 1.91385 A14 1.92451 0.00005 0.00016 0.00065 0.00081 1.92532 D1 -0.00058 0.00001 0.00002 0.00044 0.00045 -0.00012 D2 -3.14155 -0.00001 -0.00013 -0.00035 -0.00049 3.14115 D3 -3.14122 -0.00001 -0.00015 -0.00033 -0.00047 3.14149 D4 0.00099 -0.00004 -0.00030 -0.00112 -0.00141 -0.00042 D5 3.14100 0.00001 0.00011 0.00017 0.00028 3.14128 D6 -0.00137 0.00003 0.00025 0.00079 0.00104 -0.00033 D7 -0.00017 0.00003 0.00021 0.00093 0.00115 0.00098 D8 -3.14125 0.00001 0.00009 0.00028 0.00037 -3.14087 D9 -0.00068 -0.00001 -0.00006 -0.00042 -0.00048 -0.00116 D10 2.08321 -0.00009 -0.00022 -0.00080 -0.00102 2.08219 D11 -2.08457 0.00008 0.00009 0.00002 0.00011 -2.08446 D12 0.00123 -0.00001 -0.00011 -0.00020 -0.00031 0.00092 D13 -2.08271 0.00008 0.00007 0.00027 0.00033 -2.08237 D14 2.08499 -0.00007 -0.00021 -0.00051 -0.00072 2.08427 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-7.028858D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3875 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0992 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5859 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.6199 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 110.7942 -DE/DX = 0.0 ! ! A4 A(1,3,4) 132.5836 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.7977 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 116.6187 -DE/DX = 0.0001 ! ! A7 A(3,5,7) 105.2422 -DE/DX = 0.0002 ! ! A8 A(1,6,7) 105.244 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.9218 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.6576 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.6464 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6527 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6583 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2664 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -0.033 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0027 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0212 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0569 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 179.9661 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -0.0785 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) -0.0096 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) -179.9802 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) -0.0389 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) 119.359 -DE/DX = -0.0001 ! ! D11 D(3,5,7,9) -119.4373 -DE/DX = 0.0001 ! ! D12 D(1,6,7,5) 0.0706 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -119.3304 -DE/DX = 0.0001 ! ! D14 D(1,6,7,9) 119.4614 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982242 0.665653 -0.000062 2 1 0 1.775200 1.396335 0.000021 3 6 0 0.983946 -0.662950 0.000063 4 1 0 1.778804 -1.391561 -0.000175 5 8 0 -0.312546 -1.157284 -0.000198 6 8 0 -0.315544 1.156582 0.000872 7 6 0 -1.155813 -0.001445 -0.000275 8 1 0 -1.783552 -0.001787 -0.902536 9 1 0 -1.784761 -0.002811 0.901108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078276 0.000000 3 C 1.328604 2.206068 0.000000 4 H 2.206046 2.787898 1.078273 0.000000 5 O 2.235973 3.298432 1.387536 2.104431 0.000000 6 O 1.387538 2.104446 2.235927 3.298383 2.313869 7 C 2.239709 3.247249 2.239677 3.247214 1.430756 8 H 2.984887 3.928622 2.985107 3.928881 2.076836 9 H 2.985843 3.929744 2.985532 3.929368 2.076675 6 7 8 9 6 O 0.000000 7 C 1.430762 0.000000 8 H 2.076780 1.099151 0.000000 9 H 2.076828 1.099122 1.803645 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987882 0.664131 0.000363 2 1 0 -1.781925 1.393633 0.000536 3 6 0 -0.987612 -0.664473 -0.000163 4 1 0 -1.781387 -1.394264 -0.000112 5 8 0 0.309613 -1.156881 -0.000108 6 8 0 0.309173 1.156988 -0.000479 7 6 0 1.151162 0.000210 0.000282 8 1 0 1.778940 0.000527 0.902516 9 1 0 1.780072 0.000051 -0.901129 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8974972 8.5707820 4.4927828 ********************************************************************** 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 -- -19.17672 -19.17672 -10.29319 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34746 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14384 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81339 Alpha virt. eigenvalues -- 0.81348 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57589 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20267 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90602 3.10438 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815477 0.372818 0.635539 -0.041710 -0.044219 0.249928 2 H 0.372818 0.529368 -0.041708 0.000813 0.002725 -0.034931 3 C 0.635539 -0.041708 4.815483 0.372817 0.249936 -0.044225 4 H -0.041710 0.000813 0.372817 0.529380 -0.034934 0.002726 5 O -0.044219 0.002725 0.249936 -0.034934 8.165645 -0.040069 6 O 0.249928 -0.034931 -0.044225 0.002726 -0.040069 8.165640 7 C -0.059905 0.006326 -0.059904 0.006326 0.263296 0.263311 8 H 0.005243 -0.000163 0.005272 -0.000162 -0.042530 -0.042518 9 H 0.005264 -0.000162 0.005235 -0.000163 -0.042456 -0.042461 7 8 9 1 C -0.059905 0.005243 0.005264 2 H 0.006326 -0.000163 -0.000162 3 C -0.059904 0.005272 0.005235 4 H 0.006326 -0.000162 -0.000163 5 O 0.263296 -0.042530 -0.042456 6 O 0.263311 -0.042518 -0.042461 7 C 4.648228 0.361991 0.362057 8 H 0.361991 0.639047 -0.072935 9 H 0.362057 -0.072935 0.638793 Mulliken charges: 1 1 C 0.061564 2 H 0.164914 3 C 0.061554 4 H 0.164906 5 O -0.477394 6 O -0.477399 7 C 0.208274 8 H 0.146753 9 H 0.146828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226478 3 C 0.226460 5 O -0.477394 6 O -0.477399 7 C 0.501855 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= -0.0001 Z= 0.0011 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0012 XZ= -0.0003 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0012 XZ= -0.0003 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5825 YYY= -0.0033 ZZZ= -0.0027 XYY= -6.3306 XXY= 0.0028 XXZ= -0.0013 XZZ= 3.4844 YZZ= 0.0005 YYZ= 0.0011 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5171 YYYY= -155.9848 ZZZZ= -33.6553 XXXY= -0.0045 XXXZ= -0.0093 YYYX= 0.0033 YYYZ= 0.0014 ZZZX= 0.0002 ZZZY= -0.0010 XXYY= -47.2364 XXZZ= -36.6950 YYZZ= -32.2128 XXYZ= 0.0023 YYXZ= -0.0002 ZZXY= -0.0005 N-N= 1.773465027855D+02 E-N=-9.797046306327D+02 KE= 2.647843024008D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C3H4O2|SL7514|02-M ar-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.9822418846,0.6656533728,-0.0000 620117|H,1.7752004435,1.3963349574,0.0000205825|C,0.98394579,-0.662949 5931,0.000062683|H,1.7788041219,-1.3915605152,-0.000174906|O,-0.312545 5027,-1.157284284,-0.0001979978|O,-0.3155439768,1.1565824408,0.0008721 995|C,-1.1558125754,-0.0014450379,-0.0002747148|H,-1.7835515745,-0.001 787481,-0.9025362869|H,-1.7847606106,-0.0028108598,0.9011084523||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1102185|RMSD=9.473e-009|RMSF=1.5 47e-004|Dipole=0.2301273,0.0003046,-0.0004355|Quadrupole=3.4956869,-2. 2963035,-1.1993834,0.0077355,-0.0000428,-0.0017464|PG=C01 [X(C3H4O2)]| |@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:54:43 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9822418846,0.6656533728,-0.0000620117 H,0,1.7752004435,1.3963349574,0.0000205825 C,0,0.98394579,-0.6629495931,0.000062683 H,0,1.7788041219,-1.3915605152,-0.000174906 O,0,-0.3125455027,-1.157284284,-0.0001979978 O,0,-0.3155439768,1.1565824408,0.0008721995 C,0,-1.1558125754,-0.0014450379,-0.0002747148 H,0,-1.7835515745,-0.001787481,-0.9025362869 H,0,-1.7847606106,-0.0028108598,0.9011084523 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3286 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4308 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0992 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5859 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 116.6199 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.7942 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.5836 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.7977 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.6187 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 105.2422 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 105.244 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.9218 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.6576 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.6464 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.6527 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.6583 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.2664 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.033 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9973 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -179.9788 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0569 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 179.9661 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) -0.0785 calculate D2E/DX2 analytically ! ! D7 D(1,3,5,7) -0.0096 calculate D2E/DX2 analytically ! ! D8 D(4,3,5,7) -179.9802 calculate D2E/DX2 analytically ! ! D9 D(3,5,7,6) -0.0389 calculate D2E/DX2 analytically ! ! D10 D(3,5,7,8) 119.359 calculate D2E/DX2 analytically ! ! D11 D(3,5,7,9) -119.4373 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) 0.0706 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) -119.3304 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) 119.4614 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 0.982242 0.665653 -0.000062 2 1 0 1.775200 1.396335 0.000021 3 6 0 0.983946 -0.662950 0.000063 4 1 0 1.778804 -1.391561 -0.000175 5 8 0 -0.312546 -1.157284 -0.000198 6 8 0 -0.315544 1.156582 0.000872 7 6 0 -1.155813 -0.001445 -0.000275 8 1 0 -1.783552 -0.001787 -0.902536 9 1 0 -1.784761 -0.002811 0.901108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078276 0.000000 3 C 1.328604 2.206068 0.000000 4 H 2.206046 2.787898 1.078273 0.000000 5 O 2.235973 3.298432 1.387536 2.104431 0.000000 6 O 1.387538 2.104446 2.235927 3.298383 2.313869 7 C 2.239709 3.247249 2.239677 3.247214 1.430756 8 H 2.984887 3.928622 2.985107 3.928881 2.076836 9 H 2.985843 3.929744 2.985532 3.929368 2.076675 6 7 8 9 6 O 0.000000 7 C 1.430762 0.000000 8 H 2.076780 1.099151 0.000000 9 H 2.076828 1.099122 1.803645 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987882 0.664131 0.000363 2 1 0 -1.781925 1.393633 0.000536 3 6 0 -0.987612 -0.664473 -0.000163 4 1 0 -1.781387 -1.394264 -0.000112 5 8 0 0.309613 -1.156881 -0.000108 6 8 0 0.309173 1.156988 -0.000479 7 6 0 1.151162 0.000210 0.000282 8 1 0 1.778940 0.000527 0.902516 9 1 0 1.780072 0.000051 -0.901129 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8974972 8.5707820 4.4927828 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 177.3465027855 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_DFT.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) = -267.110218535 A.U. after 1 cycles NFock= 1 Conv=0.68D-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 1.64D-04. 23 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= 2.75D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 161 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 -- -19.17672 -19.17672 -10.29319 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14384 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81339 Alpha virt. eigenvalues -- 0.81348 0.82909 0.86855 0.89962 0.97004 Alpha virt. eigenvalues -- 1.00043 1.03208 1.05835 1.06479 1.13706 Alpha virt. eigenvalues -- 1.21242 1.34427 1.38943 1.40198 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57589 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20267 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90602 3.10438 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815478 0.372818 0.635539 -0.041710 -0.044219 0.249928 2 H 0.372818 0.529368 -0.041708 0.000813 0.002725 -0.034931 3 C 0.635539 -0.041708 4.815482 0.372817 0.249936 -0.044225 4 H -0.041710 0.000813 0.372817 0.529380 -0.034934 0.002726 5 O -0.044219 0.002725 0.249936 -0.034934 8.165645 -0.040069 6 O 0.249928 -0.034931 -0.044225 0.002726 -0.040069 8.165640 7 C -0.059905 0.006326 -0.059904 0.006326 0.263296 0.263310 8 H 0.005243 -0.000163 0.005272 -0.000162 -0.042530 -0.042518 9 H 0.005264 -0.000162 0.005235 -0.000163 -0.042456 -0.042461 7 8 9 1 C -0.059905 0.005243 0.005264 2 H 0.006326 -0.000163 -0.000162 3 C -0.059904 0.005272 0.005235 4 H 0.006326 -0.000162 -0.000163 5 O 0.263296 -0.042530 -0.042456 6 O 0.263310 -0.042518 -0.042461 7 C 4.648227 0.361991 0.362057 8 H 0.361991 0.639047 -0.072935 9 H 0.362057 -0.072935 0.638793 Mulliken charges: 1 1 C 0.061563 2 H 0.164914 3 C 0.061554 4 H 0.164906 5 O -0.477394 6 O -0.477399 7 C 0.208274 8 H 0.146753 9 H 0.146828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226477 3 C 0.226461 5 O -0.477394 6 O -0.477399 7 C 0.501855 APT charges: 1 1 C 0.240961 2 H 0.082687 3 C 0.240990 4 H 0.082673 5 O -0.631731 6 O -0.631734 7 C 0.778166 8 H -0.081087 9 H -0.080924 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323648 3 C 0.323663 5 O -0.631731 6 O -0.631734 7 C 0.616154 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= -0.0001 Z= 0.0011 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= 0.0012 XZ= -0.0003 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0012 XZ= -0.0003 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5825 YYY= -0.0033 ZZZ= -0.0027 XYY= -6.3306 XXY= 0.0028 XXZ= -0.0013 XZZ= 3.4844 YZZ= 0.0005 YYZ= 0.0011 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5171 YYYY= -155.9848 ZZZZ= -33.6553 XXXY= -0.0045 XXXZ= -0.0093 YYYX= 0.0033 YYYZ= 0.0014 ZZZX= 0.0002 ZZZY= -0.0010 XXYY= -47.2364 XXZZ= -36.6950 YYZZ= -32.2128 XXYZ= 0.0023 YYXZ= -0.0002 ZZXY= -0.0005 N-N= 1.773465027855D+02 E-N=-9.797046320739D+02 KE= 2.647843030309D+02 Exact polarizability: 40.348 0.000 37.587 0.000 0.006 21.920 Approx polarizability: 51.772 -0.004 68.670 -0.001 0.016 30.047 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 --- -110.4577 -15.3362 -1.3360 -0.0014 -0.0011 -0.0011 Low frequencies --- 10.3821 514.6153 712.5970 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548934 3.9426188 24.0097256 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 -- -110.4440 514.6153 712.5970 Red. masses -- 2.7311 4.6902 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3513 0.0000 55.1220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 -0.09 2 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 0.70 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 -0.09 4 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 0.70 5 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.02 6 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.02 7 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.02 8 1 -0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 0.01 9 1 0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 0.01 4 5 6 A A A Frequencies -- 726.1087 777.3024 888.3145 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5176 0.4454 4.2079 IR Inten -- 3.7429 0.0001 9.2203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 2 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.31 0.00 3 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 4 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.28 0.31 0.00 5 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 6 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 7 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 8 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.05 0.00 9 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 943.5009 1014.5052 1018.8770 Red. masses -- 3.3713 5.5106 5.6540 Frc consts -- 1.7682 3.3416 3.4582 IR Inten -- 105.1371 11.5110 8.7410 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.35 -0.04 0.00 0.24 -0.01 0.00 2 1 0.35 0.35 0.00 0.49 0.12 0.00 0.29 0.03 0.00 3 6 -0.06 0.04 0.00 -0.35 -0.04 0.00 0.24 0.01 0.00 4 1 -0.35 0.35 0.00 -0.49 0.12 0.00 0.29 -0.03 0.00 5 8 0.01 -0.20 0.00 0.20 0.08 0.00 0.02 0.16 0.00 6 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 0.02 -0.16 0.00 7 6 0.00 0.31 0.00 0.00 -0.20 0.00 -0.49 0.00 0.00 8 1 0.00 0.40 0.00 0.00 0.24 0.00 -0.46 0.00 -0.01 9 1 0.00 0.40 0.00 0.00 0.24 0.00 -0.46 0.00 0.01 10 11 12 A A A Frequencies -- 1130.7449 1153.4034 1204.0802 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9307 10.8208 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.36 0.58 0.00 0.00 0.00 0.02 0.00 0.00 0.01 3 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.36 -0.58 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 5 8 0.09 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 6 8 0.09 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.03 7 6 -0.08 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 -0.07 0.00 -0.01 -0.65 0.00 0.25 0.00 0.71 0.00 9 1 -0.07 0.00 0.01 0.65 0.00 0.25 0.00 -0.71 0.00 13 14 15 A A A Frequencies -- 1212.9329 1312.9054 1471.5183 Red. masses -- 2.4573 1.2790 1.3740 Frc consts -- 2.1300 1.2989 1.7530 IR Inten -- 184.7071 2.1018 9.0085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.00 -0.08 -0.06 0.00 -0.06 -0.04 0.00 2 1 -0.51 -0.42 0.00 0.41 0.47 0.00 0.12 0.17 0.00 3 6 -0.12 0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 4 1 -0.51 0.42 0.00 -0.41 0.47 0.00 -0.12 0.17 0.00 5 8 0.18 0.02 0.00 0.02 0.03 0.00 -0.05 0.02 0.00 6 8 0.18 -0.02 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 7 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 -0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.67 0.00 9 1 -0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.66 0.00 16 17 18 A A A Frequencies -- 1580.4894 1710.9965 3015.4136 Red. masses -- 1.1006 5.9099 1.0529 Frc consts -- 1.6198 10.1936 5.6408 IR Inten -- 9.6759 33.6412 103.5443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.52 0.04 0.00 0.01 0.00 0.00 5 8 0.01 0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 7 6 0.09 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 8 1 -0.57 0.00 0.42 0.03 0.00 0.01 0.38 0.00 0.60 9 1 -0.57 0.00 -0.42 0.03 0.00 -0.01 0.38 0.00 -0.59 19 20 21 A A A Frequencies -- 3051.8976 3302.3324 3327.8449 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1472 6.9933 7.2632 IR Inten -- 82.5861 1.6365 1.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 2 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 3 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 4 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83695 210.56902 401.69786 X -0.00064 1.00000 0.00001 Y 1.00000 0.00064 0.00002 Z -0.00002 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89750 8.57078 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179860.8 (Joules/Mol) 42.98777 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.42 1025.27 1044.71 1118.36 1278.08 (Kelvin) 1357.49 1459.64 1465.93 1626.89 1659.49 1732.40 1745.14 1888.98 2117.18 2273.97 2461.74 4338.50 4390.99 4751.31 4788.02 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438227D-19 -19.358301 -44.574136 Total V=0 0.141877D+13 12.151913 27.980814 Vib (Bot) 0.389033D-31 -31.410013 -72.324228 Vib (Bot) 1 0.315205D+00 -0.501407 -1.154532 Vib (V=0) 0.125951D+01 0.100201 0.230721 Vib (V=0) 1 0.109106D+01 0.037849 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089017 0.000010238 0.000069621 2 1 0.000017547 -0.000048333 0.000004786 3 6 0.000106471 -0.000023338 -0.000072196 4 1 0.000019275 0.000046032 -0.000005502 5 8 0.000189352 0.000164935 0.000033647 6 8 0.000171891 -0.000155549 -0.000034948 7 6 -0.000695900 -0.000004912 0.000011251 8 1 0.000053864 -0.000010769 -0.000034715 9 1 0.000048483 0.000021696 0.000028058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695900 RMS 0.000154748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000366117 RMS 0.000102987 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 --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20550 0.26112 0.26610 0.29717 0.31849 Eigenvalues --- 0.34472 0.38261 0.38530 0.39285 0.42938 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D12 D9 D13 D10 D11 1 -0.36933 0.36932 -0.36923 0.36918 0.36914 D14 D6 D7 D5 D8 1 -0.36910 0.23243 -0.23243 0.18189 -0.18189 Angle between quadratic step and forces= 54.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054417 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R2 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R3 2.62207 0.00007 0.00000 -0.00003 -0.00003 2.62203 R4 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R5 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R6 2.70374 0.00014 0.00000 0.00048 0.00048 2.70421 R7 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R8 2.07709 0.00000 0.00000 -0.00006 -0.00006 2.07703 R9 2.07704 0.00000 0.00000 -0.00013 -0.00013 2.07691 A1 2.31406 -0.00002 0.00000 -0.00020 -0.00020 2.31386 A2 2.03540 0.00007 0.00000 0.00035 0.00035 2.03575 A3 1.93372 -0.00005 0.00000 -0.00015 -0.00015 1.93357 A4 2.31402 -0.00001 0.00000 -0.00016 -0.00016 2.31386 A5 1.93378 -0.00007 0.00000 -0.00021 -0.00022 1.93357 A6 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A7 1.83682 0.00024 0.00000 0.00078 0.00078 1.83760 A8 1.83685 0.00024 0.00000 0.00075 0.00075 1.83760 A9 1.88359 -0.00037 0.00000 -0.00116 -0.00116 1.88243 A10 1.91389 0.00006 0.00000 -0.00004 -0.00004 1.91384 A11 1.91369 0.00010 0.00000 0.00015 0.00015 1.91384 A12 1.91380 0.00009 0.00000 0.00004 0.00004 1.91384 A13 1.91390 0.00005 0.00000 -0.00006 -0.00006 1.91384 A14 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 D1 -0.00058 0.00001 0.00000 0.00058 0.00058 0.00000 D2 -3.14155 -0.00001 0.00000 -0.00035 -0.00035 3.14128 D3 -3.14122 -0.00001 0.00000 -0.00006 -0.00006 -3.14128 D4 0.00099 -0.00004 0.00000 -0.00099 -0.00099 0.00000 D5 3.14100 0.00001 0.00000 -0.00032 -0.00032 3.14068 D6 -0.00137 0.00003 0.00000 0.00020 0.00020 -0.00117 D7 -0.00017 0.00003 0.00000 0.00134 0.00134 0.00117 D8 -3.14125 0.00001 0.00000 0.00057 0.00057 -3.14068 D9 -0.00068 -0.00001 0.00000 -0.00118 -0.00118 -0.00186 D10 2.08321 -0.00009 0.00000 -0.00184 -0.00184 2.08137 D11 -2.08457 0.00008 0.00000 -0.00050 -0.00050 -2.08508 D12 0.00123 -0.00001 0.00000 0.00062 0.00062 0.00186 D13 -2.08271 0.00008 0.00000 0.00134 0.00134 -2.08137 D14 2.08499 -0.00007 0.00000 0.00008 0.00008 2.08508 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001434 0.001800 YES RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-7.196227D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3875 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0992 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5859 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.6199 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 110.7942 -DE/DX = 0.0 ! ! A4 A(1,3,4) 132.5836 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.7977 -DE/DX = -0.0001 ! ! A6 A(4,3,5) 116.6187 -DE/DX = 0.0001 ! ! A7 A(3,5,7) 105.2422 -DE/DX = 0.0002 ! ! A8 A(1,6,7) 105.244 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.9218 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.6576 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.6464 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6527 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6583 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2664 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -0.033 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0027 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.9788 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0569 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 179.9661 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -0.0785 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) -0.0096 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) -179.9802 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) -0.0389 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) 119.359 -DE/DX = -0.0001 ! ! D11 D(3,5,7,9) -119.4373 -DE/DX = 0.0001 ! ! D12 D(1,6,7,5) 0.0706 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -119.3304 -DE/DX = 0.0001 ! ! D14 D(1,6,7,9) 119.4614 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d)|C3H4O2|SL7514|02-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.9822418846,0.6656533728,-0.000 0620117|H,1.7752004435,1.3963349574,0.0000205825|C,0.98394579,-0.66294 95931,0.000062683|H,1.7788041219,-1.3915605152,-0.000174906|O,-0.31254 55027,-1.157284284,-0.0001979978|O,-0.3155439768,1.1565824408,0.000872 1995|C,-1.1558125754,-0.0014450379,-0.0002747148|H,-1.7835515745,-0.00 1787481,-0.9025362869|H,-1.7847606106,-0.0028108598,0.9011084523||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-267.1102185|RMSD=6.830e-009|RMSF=1. 547e-004|ZeroPoint=0.0685054|Thermal=0.0721146|Dipole=0.2301267,0.0003 019,-0.0004355|DipoleDeriv=0.5842333,-0.3732,-0.0002983,-0.3313944,0.2 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:55:32 2017.