Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8336. 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 20-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 2 Attempt 2\lb3714_ex2_dioxole_b3lyp_631g.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=101,11=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=101,11=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 -0.92879 -0.44892 0. C 1.25988 0.22428 0.00002 C 1.26016 -1.12123 -0.00009 H -1.50639 -0.44899 -0.93337 H 1.99272 1.00174 0.00053 H 1.99342 -1.89822 -0.0003 H -1.50675 -0.44891 0.9329 O -0.05288 -1.61539 0.00018 O -0.05339 0.71793 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 estimate D2E/DX2 ! ! R2 R(1,7) 1.0974 estimate D2E/DX2 ! ! R3 R(1,8) 1.4587 estimate D2E/DX2 ! ! R4 R(1,9) 1.4587 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(2,5) 1.0684 estimate D2E/DX2 ! ! R7 R(2,9) 1.403 estimate D2E/DX2 ! ! R8 R(3,6) 1.0684 estimate D2E/DX2 ! ! R9 R(3,8) 1.403 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.4704 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.4229 estimate D2E/DX2 ! ! A3 A(4,1,9) 108.4122 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.429 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.424 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2184 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.6804 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.6131 estimate D2E/DX2 ! ! A9 A(5,2,9) 112.7065 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.6706 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.6117 estimate D2E/DX2 ! ! A12 A(6,3,8) 112.7177 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.2794 estimate D2E/DX2 ! ! A14 A(1,9,2) 106.2774 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 116.318 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -116.3665 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -0.0159 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -116.3341 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 116.3609 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 0.007 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0466 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9514 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 179.9861 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0158 estimate D2E/DX2 ! ! D11 D(3,2,9,1) 0.005 estimate D2E/DX2 ! ! D12 D(5,2,9,1) -179.9706 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0197 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -179.9817 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 -0.928793 -0.448916 0.000000 2 6 0 1.259880 0.224276 0.000017 3 6 0 1.260162 -1.121228 -0.000088 4 1 0 -1.506390 -0.448992 -0.933372 5 1 0 1.992717 1.001737 0.000526 6 1 0 1.993420 -1.898217 -0.000297 7 1 0 -1.506750 -0.448912 0.932904 8 8 0 -0.052881 -1.615389 0.000184 9 8 0 -0.053387 0.717929 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289864 0.000000 3 C 2.289875 1.345504 0.000000 4 H 1.097635 2.996123 2.996119 0.000000 5 H 3.261842 1.068408 2.245800 3.901350 0.000000 6 H 3.261871 2.245675 1.068354 3.901224 2.899954 7 H 1.097426 2.996281 2.996379 1.866276 3.901279 8 O 1.458726 2.260024 1.402953 2.084394 3.321719 9 O 1.458720 1.402984 2.260068 2.084253 2.065693 6 7 8 9 6 H 0.000000 7 H 3.901607 0.000000 8 O 2.065754 2.084315 0.000000 9 O 3.321692 2.084247 2.333318 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 1.183276 -0.000255 0.000022 2 6 0 -1.005395 0.672944 0.000005 3 6 0 -1.005681 -0.672560 0.000110 4 1 0 1.760873 -0.000333 0.933394 5 1 0 -1.738230 1.450408 -0.000504 6 1 0 -1.738942 -1.449546 0.000319 7 1 0 1.761233 -0.000253 -0.932882 8 8 0 0.307360 -1.166725 -0.000162 9 8 0 0.307874 1.166593 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843367 8.3677118 4.3915302 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3485810759 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= 95 RedAO= T EigKep= 2.23D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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=11363316. 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) = -267.112470611 A.U. after 13 cycles NFock= 13 Conv=0.45D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17392 -19.17391 -10.29631 -10.23722 -10.23641 Alpha occ. eigenvalues -- -1.09086 -1.00150 -0.76498 -0.64587 -0.61163 Alpha occ. eigenvalues -- -0.53313 -0.50084 -0.44599 -0.43598 -0.38871 Alpha occ. eigenvalues -- -0.35542 -0.34945 -0.34093 -0.19223 Alpha virt. eigenvalues -- 0.03627 0.10231 0.11400 0.12074 0.14626 Alpha virt. eigenvalues -- 0.15788 0.16655 0.17895 0.32281 0.38263 Alpha virt. eigenvalues -- 0.47916 0.51491 0.52237 0.53541 0.58083 Alpha virt. eigenvalues -- 0.59478 0.62247 0.67586 0.72939 0.80179 Alpha virt. eigenvalues -- 0.80231 0.82347 0.85521 0.88828 0.94930 Alpha virt. eigenvalues -- 0.98917 1.02184 1.04581 1.06751 1.12850 Alpha virt. eigenvalues -- 1.20100 1.32647 1.34757 1.35798 1.41146 Alpha virt. eigenvalues -- 1.52750 1.53956 1.66774 1.70330 1.78406 Alpha virt. eigenvalues -- 1.86497 1.88386 1.89522 1.90754 1.91660 Alpha virt. eigenvalues -- 1.93430 1.98994 2.03590 2.05382 2.07560 Alpha virt. eigenvalues -- 2.24715 2.36386 2.38553 2.41050 2.43608 Alpha virt. eigenvalues -- 2.44791 2.52309 2.54669 2.59013 2.70058 Alpha virt. eigenvalues -- 2.71043 2.73063 2.78695 2.81694 2.92352 Alpha virt. eigenvalues -- 2.98039 3.15292 3.25912 3.26628 3.36978 Alpha virt. eigenvalues -- 3.74533 3.93970 4.01471 4.23846 4.43152 Alpha virt. eigenvalues -- 4.64764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547797 -0.054379 -0.054378 0.370448 0.006086 0.006085 2 C -0.054379 4.760754 0.622036 0.004873 0.385104 -0.038792 3 C -0.054378 0.622036 4.760731 0.004874 -0.038787 0.385113 4 H 0.370448 0.004873 0.004874 0.648717 -0.000183 -0.000183 5 H 0.006086 0.385104 -0.038787 -0.000183 0.559275 0.000694 6 H 0.006085 -0.038792 0.385113 -0.000183 0.000694 0.559265 7 H 0.370465 0.004871 0.004869 -0.063064 -0.000183 -0.000183 8 O 0.252710 -0.043255 0.245863 -0.041283 0.002644 -0.036097 9 O 0.252689 0.245869 -0.043256 -0.041301 -0.036102 0.002644 7 8 9 1 C 0.370465 0.252710 0.252689 2 C 0.004871 -0.043255 0.245869 3 C 0.004869 0.245863 -0.043256 4 H -0.063064 -0.041283 -0.041301 5 H -0.000183 0.002644 -0.036102 6 H -0.000183 -0.036097 0.002644 7 H 0.648593 -0.041263 -0.041261 8 O -0.041263 8.201930 -0.038503 9 O -0.041261 -0.038503 8.201972 Mulliken charges: 1 1 C 0.302477 2 C 0.112918 3 C 0.112934 4 H 0.117103 5 H 0.121452 6 H 0.121454 7 H 0.117156 8 O -0.502746 9 O -0.502750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.536736 2 C 0.234371 3 C 0.234389 8 O -0.502746 9 O -0.502750 Electronic spatial extent (au): = 302.8081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4419 Y= 0.0001 Z= -0.0002 Tot= 0.4419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1094 YY= -30.9084 ZZ= -29.2879 XY= -0.0014 XZ= -0.0001 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6591 YY= -3.1398 ZZ= -1.5193 XY= -0.0014 XZ= -0.0001 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5392 YYY= 0.0047 ZZZ= -0.0013 XYY= -6.8136 XXY= -0.0035 XXZ= -0.0028 XZZ= 3.9362 YZZ= -0.0008 YYZ= -0.0006 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.6804 YYYY= -158.8842 ZZZZ= -33.6861 XXXY= 0.0068 XXXZ= -0.0032 YYYX= -0.0053 YYYZ= -0.0032 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.7480 XXZZ= -36.4977 YYZZ= -33.0344 XXYZ= -0.0038 YYXZ= 0.0009 ZZXY= 0.0007 N-N= 1.753485810759D+02 E-N=-9.757133981080D+02 KE= 2.646231828433D+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 0.034258594 0.000023965 -0.000132140 2 6 -0.019352854 -0.017062820 0.000001810 3 6 -0.019367116 0.017119497 0.000016180 4 1 -0.005565725 -0.000013290 0.005498809 5 1 0.009905456 -0.000086607 -0.000018058 6 1 0.009919671 0.000049646 0.000006699 7 1 -0.005614223 -0.000012600 -0.005390477 8 8 -0.002109823 0.012666513 -0.000011584 9 8 -0.002073980 -0.012684304 0.000028761 ------------------------------------------------------------------- Cartesian Forces: Max 0.034258594 RMS 0.010811362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020496392 RMS 0.006460379 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 --- 0.01062 0.02020 0.02411 0.02642 0.07753 Eigenvalues --- 0.10077 0.11301 0.11675 0.16000 0.16000 Eigenvalues --- 0.22530 0.23576 0.33945 0.33968 0.35162 Eigenvalues --- 0.36244 0.37432 0.37439 0.42865 0.44636 Eigenvalues --- 0.53527 RFO step: Lambda=-5.38963387D-03 EMin= 1.06158189D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02583795 RMS(Int)= 0.00070547 Iteration 2 RMS(Cart)= 0.00067130 RMS(Int)= 0.00022369 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07423 -0.00175 0.00000 -0.00507 -0.00507 2.06916 R2 2.07383 -0.00163 0.00000 -0.00471 -0.00471 2.06912 R3 2.75659 -0.01440 0.00000 -0.03800 -0.03786 2.71873 R4 2.75658 -0.01439 0.00000 -0.03794 -0.03781 2.71877 R5 2.54263 -0.02050 0.00000 -0.03647 -0.03663 2.50600 R6 2.01900 0.00673 0.00000 0.01773 0.01773 2.03673 R7 2.65126 -0.01003 0.00000 -0.02204 -0.02210 2.62915 R8 2.01890 0.00677 0.00000 0.01783 0.01783 2.03673 R9 2.65120 -0.01001 0.00000 -0.02201 -0.02207 2.62913 A1 2.03279 -0.00755 0.00000 -0.07451 -0.07448 1.95831 A2 1.89234 0.00110 0.00000 0.01417 0.01363 1.90597 A3 1.89215 0.00112 0.00000 0.01434 0.01380 1.90595 A4 1.89244 0.00108 0.00000 0.01399 0.01345 1.90589 A5 1.89236 0.00110 0.00000 0.01417 0.01363 1.90599 A6 1.85386 0.00419 0.00000 0.02647 0.02625 1.88011 A7 2.38552 -0.00849 0.00000 -0.04787 -0.04781 2.33771 A8 1.93056 0.00230 0.00000 0.00703 0.00691 1.93747 A9 1.96710 0.00619 0.00000 0.04084 0.04090 2.00800 A10 2.38535 -0.00847 0.00000 -0.04779 -0.04773 2.33763 A11 1.93054 0.00231 0.00000 0.00709 0.00697 1.93751 A12 1.96729 0.00616 0.00000 0.04070 0.04075 2.00805 A13 1.85493 -0.00441 0.00000 -0.02031 -0.02008 1.83484 A14 1.85489 -0.00440 0.00000 -0.02027 -0.02005 1.83484 D1 2.03013 0.00399 0.00000 0.03728 0.03760 2.06774 D2 -2.03098 -0.00398 0.00000 -0.03695 -0.03727 -2.06825 D3 -0.00028 0.00000 0.00000 0.00003 0.00002 -0.00025 D4 -2.03041 -0.00397 0.00000 -0.03689 -0.03722 -2.06763 D5 2.03088 0.00397 0.00000 0.03709 0.03741 2.06829 D6 0.00012 0.00001 0.00000 0.00024 0.00024 0.00036 D7 -0.00081 0.00001 0.00000 0.00019 0.00019 -0.00062 D8 3.14074 0.00001 0.00000 0.00051 0.00051 3.14126 D9 3.14135 0.00000 0.00000 0.00015 0.00015 3.14150 D10 -0.00028 0.00001 0.00000 0.00047 0.00048 0.00020 D11 0.00009 -0.00001 0.00000 -0.00044 -0.00044 -0.00035 D12 -3.14108 -0.00001 0.00000 -0.00044 -0.00044 -3.14152 D13 0.00034 -0.00001 0.00000 -0.00030 -0.00030 0.00004 D14 -3.14127 0.00000 0.00000 -0.00006 -0.00005 -3.14132 Item Value Threshold Converged? Maximum Force 0.020496 0.000450 NO RMS Force 0.006460 0.000300 NO Maximum Displacement 0.073837 0.001800 NO RMS Displacement 0.026196 0.001200 NO Predicted change in Energy=-2.775965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906534 -0.448878 -0.000081 2 6 0 1.240595 0.214625 0.000001 3 6 0 1.240840 -1.111493 0.000045 4 1 0 -1.517012 -0.448923 -0.909058 5 1 0 2.016525 0.962664 0.000253 6 1 0 2.017111 -1.859179 -0.000138 7 1 0 -1.517408 -0.449136 0.908606 8 8 0 -0.057838 -1.610577 0.000033 9 8 0 -0.058298 0.713182 0.000215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247309 0.000000 3 C 2.247281 1.326118 0.000000 4 H 1.094954 2.978435 2.978458 0.000000 5 H 3.246032 1.077789 2.214455 3.912200 0.000000 6 H 3.246020 2.214417 1.077790 3.912158 2.821843 7 H 1.094933 2.978711 2.978613 1.817663 3.912412 8 O 1.438690 2.239931 1.391276 2.074868 3.305231 9 O 1.438711 1.391287 2.239911 2.074877 2.089768 6 7 8 9 6 H 0.000000 7 H 3.912398 0.000000 8 O 2.089788 2.074800 0.000000 9 O 3.305203 2.074888 2.323760 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 1.157048 0.000165 0.000119 2 6 0 -0.990313 0.662915 0.000037 3 6 0 -0.990094 -0.663203 -0.000007 4 1 0 1.767526 0.000334 0.909096 5 1 0 -1.766505 1.410682 -0.000215 6 1 0 -1.766102 -1.411161 0.000176 7 1 0 1.767923 0.000120 -0.908568 8 8 0 0.308759 -1.161832 0.000005 9 8 0 0.308405 1.161928 -0.000177 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8826140 8.5060425 4.4731856 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9712883631 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= 95 RedAO= T EigKep= 2.16D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_dioxole_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000013 -0.000180 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11363316. 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) = -267.115746694 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0089 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 0.009006551 0.000004380 0.000000278 2 6 -0.002742272 0.006243511 0.000025754 3 6 -0.002717882 -0.006244764 -0.000020746 4 1 -0.003237022 -0.000000926 -0.000108867 5 1 0.002094387 -0.002294514 -0.000008605 6 1 0.002089264 0.002290773 0.000004669 7 1 -0.003243480 0.000007980 0.000111079 8 8 -0.000619133 0.005469523 0.000000866 9 8 -0.000630413 -0.005475963 -0.000004428 ------------------------------------------------------------------- Cartesian Forces: Max 0.009006551 RMS 0.003191272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003711982 RMS 0.001579966 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= -3.28D-03 DEPred=-2.78D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9504D-01 Trust test= 1.18D+00 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02036 0.02374 0.02619 0.07381 Eigenvalues --- 0.08546 0.11599 0.11953 0.13900 0.16000 Eigenvalues --- 0.22521 0.24435 0.33247 0.33957 0.34667 Eigenvalues --- 0.36262 0.37435 0.37962 0.42846 0.44474 Eigenvalues --- 0.57236 RFO step: Lambda=-3.87859955D-04 EMin= 1.05669200D-02 Quartic linear search produced a step of 0.24720. Iteration 1 RMS(Cart)= 0.01358512 RMS(Int)= 0.00018025 Iteration 2 RMS(Cart)= 0.00016113 RMS(Int)= 0.00007283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06916 0.00190 -0.00125 0.00790 0.00664 2.07581 R2 2.06912 0.00190 -0.00116 0.00785 0.00668 2.07581 R3 2.71873 -0.00296 -0.00936 -0.00382 -0.01314 2.70559 R4 2.71877 -0.00297 -0.00935 -0.00389 -0.01319 2.70557 R5 2.50600 0.00123 -0.00906 0.01013 0.00102 2.50703 R6 2.03673 -0.00008 0.00438 -0.00356 0.00082 2.03755 R7 2.62915 -0.00157 -0.00546 0.00004 -0.00544 2.62371 R8 2.03673 -0.00008 0.00441 -0.00358 0.00083 2.03756 R9 2.62913 -0.00157 -0.00545 0.00003 -0.00544 2.62369 A1 1.95831 -0.00261 -0.01841 -0.01593 -0.03431 1.92400 A2 1.90597 0.00075 0.00337 0.00566 0.00886 1.91482 A3 1.90595 0.00076 0.00341 0.00564 0.00888 1.91483 A4 1.90589 0.00076 0.00332 0.00583 0.00898 1.91488 A5 1.90599 0.00075 0.00337 0.00563 0.00883 1.91482 A6 1.88011 -0.00033 0.00649 -0.00654 -0.00013 1.87998 A7 2.33771 -0.00261 -0.01182 -0.01317 -0.02498 2.31273 A8 1.93747 -0.00110 0.00171 -0.00544 -0.00377 1.93371 A9 2.00800 0.00371 0.01011 0.01862 0.02874 2.03675 A10 2.33763 -0.00260 -0.01180 -0.01311 -0.02489 2.31273 A11 1.93751 -0.00111 0.00172 -0.00551 -0.00382 1.93369 A12 2.00805 0.00371 0.01007 0.01862 0.02872 2.03676 A13 1.83484 0.00127 -0.00496 0.00876 0.00387 1.83871 A14 1.83484 0.00127 -0.00496 0.00873 0.00385 1.83870 D1 2.06774 0.00113 0.00930 0.00600 0.01541 2.08314 D2 -2.06825 -0.00113 -0.00921 -0.00635 -0.01567 -2.08392 D3 -0.00025 0.00000 0.00001 -0.00013 -0.00013 -0.00038 D4 -2.06763 -0.00113 -0.00920 -0.00629 -0.01560 -2.08324 D5 2.06829 0.00113 0.00925 0.00621 0.01557 2.08386 D6 0.00036 0.00000 0.00006 -0.00014 -0.00008 0.00029 D7 -0.00062 0.00001 0.00005 0.00034 0.00038 -0.00024 D8 3.14126 0.00000 0.00013 -0.00005 0.00007 3.14133 D9 3.14150 0.00000 0.00004 -0.00010 -0.00006 3.14144 D10 0.00020 -0.00001 0.00012 -0.00049 -0.00037 -0.00018 D11 -0.00035 0.00001 -0.00011 0.00038 0.00027 -0.00007 D12 -3.14152 0.00000 -0.00011 0.00004 -0.00008 3.14159 D13 0.00004 0.00000 -0.00007 0.00038 0.00031 0.00035 D14 -3.14132 0.00000 -0.00001 0.00007 0.00006 -3.14127 Item Value Threshold Converged? Maximum Force 0.003712 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.035950 0.001800 NO RMS Displacement 0.013600 0.001200 NO Predicted change in Energy=-3.459967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903755 -0.448886 -0.000066 2 6 0 1.238512 0.214893 0.000122 3 6 0 1.238799 -1.111767 -0.000040 4 1 0 -1.531698 -0.449006 -0.901355 5 1 0 2.033180 0.943640 0.000282 6 1 0 2.033788 -1.840171 -0.000247 7 1 0 -1.532199 -0.449006 0.900875 8 8 0 -0.059070 -1.604904 0.000125 9 8 0 -0.059574 0.707490 0.000180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.242746 0.000000 3 C 2.242755 1.326661 0.000000 4 H 1.098469 2.987890 2.987855 0.000000 5 H 3.250340 1.078225 2.203574 3.932018 0.000000 6 H 3.250359 2.203577 1.078229 3.931924 2.783811 7 H 1.098470 2.988136 2.988198 1.802230 3.932232 8 O 1.431737 2.235035 1.388398 2.077835 3.297360 9 O 1.431728 1.388409 2.235055 2.077834 2.106036 6 7 8 9 6 H 0.000000 7 H 3.932381 0.000000 8 O 2.106040 2.077873 0.000000 9 O 3.297384 2.077825 2.312394 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 1.153630 -0.000099 0.000121 2 6 0 -0.988720 0.663412 -0.000067 3 6 0 -0.988841 -0.663248 0.000095 4 1 0 1.781573 -0.000141 0.901410 5 1 0 -1.783479 1.392059 -0.000227 6 1 0 -1.783739 -1.391751 0.000302 7 1 0 1.782074 -0.000141 -0.900820 8 8 0 0.309090 -1.156223 -0.000070 9 8 0 0.309305 1.156171 -0.000125 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8753827 8.5852801 4.4909020 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3108678941 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= 95 RedAO= T EigKep= 2.19D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_dioxole_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000117 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=11363316. 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) = -267.116098677 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.001413580 0.000001343 0.000002299 2 6 -0.000350102 0.002611071 -0.000007071 3 6 -0.000347453 -0.002604763 0.000006099 4 1 -0.000260259 0.000001006 -0.000473013 5 1 -0.000207961 -0.000444814 -0.000006088 6 1 -0.000211317 0.000446599 0.000005975 7 1 -0.000254172 -0.000006178 0.000466763 8 8 0.000102123 0.000051979 -0.000005794 9 8 0.000115561 -0.000056243 0.000010830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611071 RMS 0.000791930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924193 RMS 0.000420184 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= -3.52D-04 DEPred=-3.46D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 8.3255D-01 2.3068D-01 Trust test= 1.02D+00 RLast= 7.69D-02 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02034 0.02354 0.02605 0.07285 Eigenvalues --- 0.08665 0.11651 0.12009 0.13429 0.16000 Eigenvalues --- 0.22526 0.24937 0.32417 0.33957 0.34695 Eigenvalues --- 0.36253 0.37435 0.38046 0.42827 0.44074 Eigenvalues --- 0.58648 RFO step: Lambda=-1.53132206D-05 EMin= 1.05561973D-02 Quartic linear search produced a step of 0.05177. Iteration 1 RMS(Cart)= 0.00111182 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07581 0.00054 0.00034 0.00140 0.00174 2.07755 R2 2.07581 0.00053 0.00035 0.00137 0.00172 2.07753 R3 2.70559 -0.00012 -0.00068 -0.00045 -0.00113 2.70446 R4 2.70557 -0.00011 -0.00068 -0.00043 -0.00111 2.70446 R5 2.50703 0.00192 0.00005 0.00346 0.00351 2.51054 R6 2.03755 -0.00045 0.00004 -0.00115 -0.00111 2.03644 R7 2.62371 -0.00061 -0.00028 -0.00133 -0.00161 2.62210 R8 2.03756 -0.00046 0.00004 -0.00116 -0.00112 2.03644 R9 2.62369 -0.00060 -0.00028 -0.00131 -0.00159 2.62210 A1 1.92400 0.00007 -0.00178 0.00068 -0.00109 1.92291 A2 1.91482 -0.00020 0.00046 -0.00086 -0.00041 1.91442 A3 1.91483 -0.00020 0.00046 -0.00088 -0.00043 1.91440 A4 1.91488 -0.00021 0.00047 -0.00096 -0.00050 1.91438 A5 1.91482 -0.00020 0.00046 -0.00085 -0.00040 1.91442 A6 1.87998 0.00075 -0.00001 0.00291 0.00290 1.88287 A7 2.31273 -0.00014 -0.00129 -0.00085 -0.00214 2.31059 A8 1.93371 -0.00010 -0.00020 0.00027 0.00007 1.93378 A9 2.03675 0.00024 0.00149 0.00058 0.00207 2.03882 A10 2.31273 -0.00014 -0.00129 -0.00086 -0.00215 2.31058 A11 1.93369 -0.00010 -0.00020 0.00030 0.00010 1.93379 A12 2.03676 0.00024 0.00149 0.00056 0.00205 2.03881 A13 1.83871 -0.00028 0.00020 -0.00175 -0.00155 1.83716 A14 1.83870 -0.00027 0.00020 -0.00173 -0.00153 1.83717 D1 2.08314 0.00009 0.00080 0.00022 0.00102 2.08417 D2 -2.08392 -0.00009 -0.00081 -0.00009 -0.00090 -2.08482 D3 -0.00038 0.00000 -0.00001 0.00006 0.00006 -0.00033 D4 -2.08324 -0.00008 -0.00081 -0.00001 -0.00082 -2.08406 D5 2.08386 0.00008 0.00081 0.00025 0.00105 2.08492 D6 0.00029 0.00000 0.00000 0.00017 0.00016 0.00045 D7 -0.00024 0.00000 0.00002 0.00003 0.00005 -0.00019 D8 3.14133 0.00000 0.00000 0.00021 0.00021 3.14154 D9 3.14144 0.00001 0.00000 0.00023 0.00023 -3.14152 D10 -0.00018 0.00001 -0.00002 0.00041 0.00039 0.00022 D11 -0.00007 -0.00001 0.00001 -0.00035 -0.00034 -0.00041 D12 3.14159 0.00000 0.00000 -0.00018 -0.00019 3.14140 D13 0.00035 -0.00001 0.00002 -0.00029 -0.00027 0.00008 D14 -3.14127 0.00000 0.00000 -0.00014 -0.00013 -3.14140 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.003206 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-8.522466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902059 -0.448881 -0.000069 2 6 0 1.237357 0.215831 0.000051 3 6 0 1.237629 -1.112689 0.000031 4 1 0 -1.531015 -0.448881 -0.901776 5 1 0 2.033160 0.942466 0.000105 6 1 0 2.033736 -1.838990 -0.000092 7 1 0 -1.531522 -0.449163 0.901270 8 8 0 -0.059411 -1.605644 0.000021 9 8 0 -0.059892 0.708236 0.000336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240299 0.000000 3 C 2.240291 1.328521 0.000000 4 H 1.099392 2.986473 2.986517 0.000000 5 H 3.248285 1.077636 2.203754 3.930977 0.000000 6 H 3.248275 2.203750 1.077636 3.931016 2.781457 7 H 1.099381 2.986822 2.986753 1.803047 3.931372 8 O 1.431138 2.235929 1.387557 2.077729 3.297228 9 O 1.431141 1.387558 2.235917 2.077722 2.106117 6 7 8 9 6 H 0.000000 7 H 3.931302 0.000000 8 O 2.106113 2.077693 0.000000 9 O 3.297217 2.077727 2.313879 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 1.151730 0.000054 0.000134 2 6 0 -0.987857 0.664216 0.000013 3 6 0 -0.987786 -0.664305 0.000034 4 1 0 1.780686 0.000216 0.901841 5 1 0 -1.783847 1.390645 -0.000041 6 1 0 -1.783707 -1.390811 0.000156 7 1 0 1.781193 -0.000066 -0.901206 8 8 0 0.309380 -1.156926 0.000043 9 8 0 0.309265 1.156954 -0.000272 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908766 8.5737056 4.4918093 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3300713720 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_dioxole_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000001 -0.000068 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=11363316. 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) = -267.116105867 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000659084 -0.000000516 0.000002808 2 6 0.000084293 0.000042130 0.000016104 3 6 0.000089458 -0.000045693 -0.000017361 4 1 0.000044462 -0.000001854 -0.000038932 5 1 0.000020680 -0.000050105 -0.000000088 6 1 0.000020827 0.000049835 -0.000000062 7 1 0.000043551 0.000004578 0.000036473 8 8 0.000180150 0.000164205 0.000007631 9 8 0.000175663 -0.000162580 -0.000006573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659084 RMS 0.000146987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352380 RMS 0.000098268 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= -7.19D-06 DEPred=-8.52D-06 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-03 DXNew= 8.3255D-01 2.4266D-02 Trust test= 8.44D-01 RLast= 8.09D-03 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02036 0.02352 0.02604 0.07265 Eigenvalues --- 0.08985 0.11674 0.12031 0.12445 0.16000 Eigenvalues --- 0.22527 0.28016 0.33687 0.33957 0.35163 Eigenvalues --- 0.36258 0.37435 0.37635 0.42828 0.45026 Eigenvalues --- 0.57621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.42117174D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86583 0.13417 Iteration 1 RMS(Cart)= 0.00037169 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07755 0.00001 -0.00023 0.00028 0.00004 2.07759 R2 2.07753 0.00000 -0.00023 0.00027 0.00004 2.07757 R3 2.70446 0.00013 0.00015 0.00016 0.00031 2.70477 R4 2.70446 0.00012 0.00015 0.00016 0.00031 2.70477 R5 2.51054 -0.00012 -0.00047 0.00035 -0.00012 2.51042 R6 2.03644 -0.00002 0.00015 -0.00022 -0.00007 2.03637 R7 2.62210 0.00006 0.00022 -0.00019 0.00003 2.62213 R8 2.03644 -0.00002 0.00015 -0.00022 -0.00007 2.03637 R9 2.62210 0.00006 0.00021 -0.00018 0.00003 2.62213 A1 1.92291 0.00005 0.00015 0.00063 0.00077 1.92368 A2 1.91442 0.00007 0.00005 0.00000 0.00006 1.91447 A3 1.91440 0.00008 0.00006 0.00003 0.00009 1.91449 A4 1.91438 0.00008 0.00007 0.00005 0.00011 1.91449 A5 1.91442 0.00007 0.00005 0.00000 0.00005 1.91448 A6 1.88287 -0.00035 -0.00039 -0.00073 -0.00112 1.88175 A7 2.31059 -0.00002 0.00029 -0.00044 -0.00016 2.31043 A8 1.93378 -0.00006 -0.00001 -0.00022 -0.00023 1.93354 A9 2.03882 0.00008 -0.00028 0.00067 0.00039 2.03921 A10 2.31058 -0.00002 0.00029 -0.00044 -0.00015 2.31043 A11 1.93379 -0.00006 -0.00001 -0.00024 -0.00025 1.93354 A12 2.03881 0.00008 -0.00028 0.00067 0.00040 2.03921 A13 1.83716 0.00024 0.00021 0.00060 0.00081 1.83797 A14 1.83717 0.00023 0.00020 0.00059 0.00080 1.83797 D1 2.08417 -0.00008 -0.00014 -0.00051 -0.00065 2.08351 D2 -2.08482 0.00008 0.00012 0.00029 0.00041 -2.08441 D3 -0.00033 0.00000 -0.00001 -0.00012 -0.00012 -0.00045 D4 -2.08406 0.00008 0.00011 0.00039 0.00050 -2.08355 D5 2.08492 -0.00008 -0.00014 -0.00040 -0.00054 2.08437 D6 0.00045 0.00000 -0.00002 -0.00002 -0.00005 0.00040 D7 -0.00019 0.00000 -0.00001 0.00014 0.00013 -0.00006 D8 3.14154 0.00000 -0.00003 -0.00007 -0.00009 3.14145 D9 -3.14152 0.00000 -0.00003 -0.00005 -0.00008 3.14159 D10 0.00022 -0.00001 -0.00005 -0.00025 -0.00030 -0.00009 D11 -0.00041 0.00001 0.00005 0.00017 0.00021 -0.00020 D12 3.14140 0.00000 0.00003 0.00001 0.00004 3.14144 D13 0.00008 0.00001 0.00004 0.00023 0.00026 0.00034 D14 -3.14140 0.00000 0.00002 0.00006 0.00008 -3.14132 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-6.023143D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0994 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4311 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4311 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3285 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0776 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3876 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0776 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3876 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.1745 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6881 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6873 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6859 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6883 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.8807 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.387 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7973 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.8158 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.3864 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7982 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.8154 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2617 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2621 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.414 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.4516 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0188 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.4076 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4569 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.0257 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0111 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.997 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 180.0042 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0123 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0235 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9891 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0044 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902059 -0.448881 -0.000069 2 6 0 1.237357 0.215831 0.000051 3 6 0 1.237629 -1.112689 0.000031 4 1 0 -1.531015 -0.448881 -0.901776 5 1 0 2.033160 0.942466 0.000105 6 1 0 2.033736 -1.838990 -0.000092 7 1 0 -1.531522 -0.449163 0.901270 8 8 0 -0.059411 -1.605644 0.000021 9 8 0 -0.059892 0.708236 0.000336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240299 0.000000 3 C 2.240291 1.328521 0.000000 4 H 1.099392 2.986473 2.986517 0.000000 5 H 3.248285 1.077636 2.203754 3.930977 0.000000 6 H 3.248275 2.203750 1.077636 3.931016 2.781457 7 H 1.099381 2.986822 2.986753 1.803047 3.931372 8 O 1.431138 2.235929 1.387557 2.077729 3.297228 9 O 1.431141 1.387558 2.235917 2.077722 2.106117 6 7 8 9 6 H 0.000000 7 H 3.931302 0.000000 8 O 2.106113 2.077693 0.000000 9 O 3.297217 2.077727 2.313879 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 1.151730 0.000054 0.000134 2 6 0 -0.987857 0.664216 0.000013 3 6 0 -0.987786 -0.664305 0.000034 4 1 0 1.780686 0.000216 0.901841 5 1 0 -1.783847 1.390645 -0.000041 6 1 0 -1.783707 -1.390811 0.000156 7 1 0 1.781193 -0.000066 -0.901206 8 8 0 0.309380 -1.156926 0.000043 9 8 0 0.309265 1.156954 -0.000272 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908766 8.5737056 4.4918093 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18939 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48243 0.51763 0.52526 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60356 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95095 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05407 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32560 1.33991 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53572 1.68590 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86455 1.87633 1.88383 1.91815 1.92493 Alpha virt. eigenvalues -- 1.94137 2.04574 2.05813 2.08083 2.08164 Alpha virt. eigenvalues -- 2.24474 2.38303 2.38679 2.44022 2.46357 Alpha virt. eigenvalues -- 2.47873 2.52778 2.53169 2.62044 2.69438 Alpha virt. eigenvalues -- 2.72691 2.74104 2.81542 2.81994 2.94320 Alpha virt. eigenvalues -- 2.99683 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71794 3.94752 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529843 -0.058644 -0.058644 0.371796 0.006078 0.006078 2 C -0.058644 4.754423 0.635102 0.005074 0.384050 -0.040612 3 C -0.058644 0.635102 4.754425 0.005080 -0.040611 0.384049 4 H 0.371796 0.005074 0.005080 0.670339 -0.000168 -0.000168 5 H 0.006078 0.384050 -0.040611 -0.000168 0.559506 0.000866 6 H 0.006078 -0.040612 0.384049 -0.000168 0.000866 0.559509 7 H 0.371822 0.005077 0.005071 -0.074727 -0.000168 -0.000169 8 O 0.263310 -0.046080 0.250274 -0.042078 0.002767 -0.033621 9 O 0.263313 0.250272 -0.046081 -0.042075 -0.033621 0.002767 7 8 9 1 C 0.371822 0.263310 0.263313 2 C 0.005077 -0.046080 0.250272 3 C 0.005071 0.250274 -0.046081 4 H -0.074727 -0.042078 -0.042075 5 H -0.000168 0.002767 -0.033621 6 H -0.000169 -0.033621 0.002767 7 H 0.670236 -0.042048 -0.042049 8 O -0.042048 8.179329 -0.039751 9 O -0.042049 -0.039751 8.179329 Mulliken charges: 1 1 C 0.305049 2 C 0.111340 3 C 0.111336 4 H 0.106927 5 H 0.121301 6 H 0.121299 7 H 0.106955 8 O -0.492102 9 O -0.492104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518930 2 C 0.232641 3 C 0.232636 8 O -0.492102 9 O -0.492104 Electronic spatial extent (au): = 298.1469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5762 Y= 0.0000 Z= 0.0005 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1066 YY= -30.9505 ZZ= -29.4147 XY= 0.0003 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1265 ZZ= -1.5908 XY= 0.0003 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6166 YYY= -0.0009 ZZZ= -0.0009 XYY= -6.2964 XXY= 0.0007 XXZ= -0.0007 XZZ= 3.4796 YZZ= 0.0001 YYZ= 0.0003 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7371 YYYY= -156.1529 ZZZZ= -33.6899 XXXY= -0.0012 XXXZ= -0.0049 YYYX= 0.0009 YYYZ= 0.0063 ZZZX= -0.0012 ZZZY= 0.0063 XXYY= -47.3125 XXZZ= -36.7334 YYZZ= -32.2556 XXYZ= 0.0013 YYXZ= -0.0004 ZZXY= -0.0001 N-N= 1.773300713720D+02 E-N=-9.796853733441D+02 KE= 2.647849870470D+02 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|LB3714|20 -Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-0.9020585557,-0.4488813131,- 0.0000693638|C,1.2373568197,0.2158314966,0.0000512815|C,1.2376285307,- 1.1126891621,0.0000306669|H,-1.5310152719,-0.4488810881,-0.9017764562| H,2.0331595183,0.9424661839,0.0001051471|H,2.0337357397,-1.8389903189, -0.0000917021|H,-1.5315219004,-0.4491631753,0.9012704376|O,-0.05941074 14,-1.6056438205,0.0000209393|O,-0.0598921788,0.7082355973,0.000336049 7||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=5.140e-009| RMSF=1.470e-004|Dipole=0.2266853,0.0000479,-0.0001779|Quadrupole=3.507 1984,-2.3244862,-1.1827122,0.0012754,-0.00003,-0.0003615|PG=C01 [X(C3H 4O2)]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 12:00:24 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_dioxole_b3lyp_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9020585557,-0.4488813131,-0.0000693638 C,0,1.2373568197,0.2158314966,0.0000512815 C,0,1.2376285307,-1.1126891621,0.0000306669 H,0,-1.5310152719,-0.4488810881,-0.9017764562 H,0,2.0331595183,0.9424661839,0.0001051471 H,0,2.0337357397,-1.8389903189,-0.0000917021 H,0,-1.5315219004,-0.4491631753,0.9012704376 O,0,-0.0594107414,-1.6056438205,0.0000209393 O,0,-0.0598921788,0.7082355973,0.0003360497 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0994 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0994 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4311 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4311 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3285 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0776 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3876 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0776 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3876 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.1745 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.6881 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.6873 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.6859 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.6883 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.8807 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.387 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.7973 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.8158 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.3864 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.7982 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.8154 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 105.2617 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 105.2621 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 119.414 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -119.4516 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -0.0188 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -119.4076 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 119.4569 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 0.0257 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0111 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 179.997 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -179.9958 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0123 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -0.0235 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 179.9891 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 0.0044 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -179.9889 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 -0.902059 -0.448881 -0.000069 2 6 0 1.237357 0.215831 0.000051 3 6 0 1.237629 -1.112689 0.000031 4 1 0 -1.531015 -0.448881 -0.901776 5 1 0 2.033160 0.942466 0.000105 6 1 0 2.033736 -1.838990 -0.000092 7 1 0 -1.531522 -0.449163 0.901270 8 8 0 -0.059411 -1.605644 0.000021 9 8 0 -0.059892 0.708236 0.000336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240299 0.000000 3 C 2.240291 1.328521 0.000000 4 H 1.099392 2.986473 2.986517 0.000000 5 H 3.248285 1.077636 2.203754 3.930977 0.000000 6 H 3.248275 2.203750 1.077636 3.931016 2.781457 7 H 1.099381 2.986822 2.986753 1.803047 3.931372 8 O 1.431138 2.235929 1.387557 2.077729 3.297228 9 O 1.431141 1.387558 2.235917 2.077722 2.106117 6 7 8 9 6 H 0.000000 7 H 3.931302 0.000000 8 O 2.106113 2.077693 0.000000 9 O 3.297217 2.077727 2.313879 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 1.151730 0.000054 0.000134 2 6 0 -0.987857 0.664216 0.000013 3 6 0 -0.987786 -0.664305 0.000034 4 1 0 1.780686 0.000216 0.901841 5 1 0 -1.783847 1.390645 -0.000041 6 1 0 -1.783707 -1.390811 0.000156 7 1 0 1.781193 -0.000066 -0.901206 8 8 0 0.309380 -1.156926 0.000043 9 8 0 0.309265 1.156954 -0.000272 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8908766 8.5737056 4.4918093 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3300713720 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= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\lb3714_ex2_dioxole_b3lyp_631g.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=11363316. 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) = -267.116105867 A.U. after 1 cycles NFock= 1 Conv=0.69D-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 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 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=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.68D+01 5.52D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.27D+01 9.58D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.73D-02 9.75D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 1.96D-04 3.57D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 4.71D-07 1.61D-04. 23 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 3.96D-10 3.97D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 3.03D-13 1.32D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 2.43D-16 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 162 with 30 vectors. Isotropic polarizability for W= 0.000000 33.61 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77019 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18939 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48243 0.51763 0.52526 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60356 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95095 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05407 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32560 1.33991 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53572 1.68590 1.69716 1.82585 Alpha virt. eigenvalues -- 1.86455 1.87633 1.88383 1.91815 1.92493 Alpha virt. eigenvalues -- 1.94137 2.04574 2.05813 2.08083 2.08164 Alpha virt. eigenvalues -- 2.24474 2.38303 2.38679 2.44022 2.46357 Alpha virt. eigenvalues -- 2.47873 2.52778 2.53169 2.62044 2.69438 Alpha virt. eigenvalues -- 2.72691 2.74104 2.81542 2.81994 2.94320 Alpha virt. eigenvalues -- 2.99683 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71794 3.94752 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529842 -0.058644 -0.058644 0.371796 0.006078 0.006078 2 C -0.058644 4.754424 0.635102 0.005074 0.384050 -0.040612 3 C -0.058644 0.635102 4.754423 0.005080 -0.040611 0.384049 4 H 0.371796 0.005074 0.005080 0.670339 -0.000168 -0.000168 5 H 0.006078 0.384050 -0.040611 -0.000168 0.559506 0.000866 6 H 0.006078 -0.040612 0.384049 -0.000168 0.000866 0.559509 7 H 0.371822 0.005077 0.005071 -0.074727 -0.000168 -0.000169 8 O 0.263310 -0.046080 0.250274 -0.042078 0.002767 -0.033621 9 O 0.263313 0.250272 -0.046081 -0.042075 -0.033621 0.002767 7 8 9 1 C 0.371822 0.263310 0.263313 2 C 0.005077 -0.046080 0.250272 3 C 0.005071 0.250274 -0.046081 4 H -0.074727 -0.042078 -0.042075 5 H -0.000168 0.002767 -0.033621 6 H -0.000169 -0.033621 0.002767 7 H 0.670236 -0.042048 -0.042049 8 O -0.042048 8.179328 -0.039751 9 O -0.042049 -0.039751 8.179329 Mulliken charges: 1 1 C 0.305049 2 C 0.111339 3 C 0.111337 4 H 0.106927 5 H 0.121301 6 H 0.121299 7 H 0.106955 8 O -0.492102 9 O -0.492105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518930 2 C 0.232640 3 C 0.232636 8 O -0.492102 9 O -0.492105 APT charges: 1 1 C 0.771590 2 C 0.239287 3 C 0.239296 4 H -0.078888 5 H 0.084100 6 H 0.084096 7 H -0.078821 8 O -0.630329 9 O -0.630330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.613880 2 C 0.323387 3 C 0.323392 8 O -0.630329 9 O -0.630330 Electronic spatial extent (au): = 298.1469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5762 Y= 0.0000 Z= 0.0005 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1066 YY= -30.9505 ZZ= -29.4147 XY= 0.0003 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1265 ZZ= -1.5908 XY= 0.0003 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6166 YYY= -0.0009 ZZZ= -0.0009 XYY= -6.2964 XXY= 0.0007 XXZ= -0.0007 XZZ= 3.4796 YZZ= 0.0001 YYZ= 0.0003 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7371 YYYY= -156.1529 ZZZZ= -33.6899 XXXY= -0.0012 XXXZ= -0.0049 YYYX= 0.0009 YYYZ= 0.0063 ZZZX= -0.0012 ZZZY= 0.0063 XXYY= -47.3125 XXZZ= -36.7334 YYZZ= -32.2556 XXYZ= 0.0013 YYXZ= -0.0004 ZZXY= -0.0001 N-N= 1.773300713720D+02 E-N=-9.796853741083D+02 KE= 2.647849874198D+02 Exact polarizability: 40.727 0.000 37.916 0.000 0.000 22.186 Approx polarizability: 52.365 -0.001 69.606 0.000 0.000 30.545 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 --- -110.1664 -15.1953 -1.2518 -0.0004 0.0002 0.0006 Low frequencies --- 9.9622 515.0208 714.6034 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2619475 3.9507893 24.1794772 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 -- -110.1518 515.0208 714.6034 Red. masses -- 2.7283 4.5282 1.1935 Frc consts -- 0.0195 0.7077 0.3591 IR Inten -- 9.4206 0.0000 53.8819 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 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 4 1 -0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 5 1 0.00 0.00 0.20 0.00 0.00 0.59 0.00 0.00 -0.70 6 1 0.00 0.00 0.20 0.00 0.00 -0.59 0.00 0.00 -0.70 7 1 0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 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 -- 725.6637 785.5120 887.6064 Red. masses -- 8.0810 1.2627 9.0771 Frc consts -- 2.5072 0.4591 4.2134 IR Inten -- 3.8660 0.0000 8.5138 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 6 -0.17 -0.02 0.00 0.00 0.00 -0.11 -0.22 0.34 0.00 3 6 -0.17 0.02 0.00 0.00 0.00 0.11 0.22 0.34 0.00 4 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.04 0.00 5 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.29 0.30 0.00 6 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.29 0.30 0.00 7 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.04 0.00 8 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.15 0.00 9 8 0.02 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.15 0.00 7 8 9 A A A Frequencies -- 941.8430 1013.0334 1017.2171 Red. masses -- 3.4084 5.4330 5.6866 Frc consts -- 1.7814 3.2850 3.4668 IR Inten -- 105.3215 12.3574 9.1118 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 6 0.06 0.05 0.00 0.34 -0.04 0.00 -0.24 0.01 0.00 3 6 -0.06 0.05 0.00 -0.34 -0.04 0.00 -0.24 -0.01 0.00 4 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 5 1 0.34 0.36 0.00 0.49 0.13 0.00 -0.29 -0.02 0.00 6 1 -0.34 0.36 0.00 -0.49 0.13 0.00 -0.29 0.02 0.00 7 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 8 8 0.02 -0.20 0.00 0.20 0.07 0.00 -0.02 -0.16 0.00 9 8 -0.02 -0.20 0.00 -0.20 0.07 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1127.6833 1147.7493 1198.0210 Red. masses -- 1.6877 1.4932 1.0374 Frc consts -- 1.2645 1.1589 0.8772 IR Inten -- 34.3468 10.4034 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 6 -0.10 0.07 0.00 0.00 0.00 0.00 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 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 0.71 0.00 5 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 6 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 7 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 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 -- 1211.7768 1309.9996 1464.3042 Red. masses -- 2.4930 1.2750 1.3772 Frc consts -- 2.1568 1.2891 1.7398 IR Inten -- 184.1528 1.9180 8.3430 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 6 0.12 0.01 0.00 -0.08 -0.06 0.00 -0.06 -0.04 0.00 3 6 0.12 -0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 4 1 0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.66 0.00 5 1 0.51 0.42 0.00 0.41 0.47 0.00 0.12 0.17 0.00 6 1 0.51 -0.42 0.00 -0.41 0.47 0.00 -0.12 0.17 0.00 7 1 0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.66 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 -- 1566.8196 1710.5173 2999.6938 Red. masses -- 1.1000 5.9089 1.0534 Frc consts -- 1.5910 10.1861 5.5846 IR Inten -- 8.7827 34.1682 104.4933 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 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 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 0.56 0.00 -0.42 0.03 0.00 0.01 0.38 0.00 0.60 5 1 0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.00 0.01 0.00 0.00 7 1 0.56 0.00 0.42 0.03 0.00 -0.01 0.38 0.00 -0.59 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 -- 3037.6075 3295.4382 3321.4346 Red. masses -- 1.1191 1.0882 1.1134 Frc consts -- 6.0837 6.9631 7.2372 IR Inten -- 79.9283 2.4092 1.0443 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 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.52 -0.47 0.00 0.52 -0.48 0.00 6 1 0.00 0.00 0.00 -0.52 -0.47 0.00 0.51 0.48 0.00 7 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.98799 210.49722 401.78491 X -0.00017 1.00000 -0.00001 Y 1.00000 0.00017 0.00011 Z -0.00011 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42669 0.41147 0.21557 Rotational constants (GHZ): 8.89088 8.57371 4.49181 1 imaginary frequencies ignored. Zero-point vibrational energy 179389.3 (Joules/Mol) 42.87507 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 741.00 1028.15 1044.07 1130.18 1277.07 (Kelvin) 1355.10 1457.53 1463.55 1622.48 1651.35 1723.68 1743.47 1884.79 2106.80 2254.30 2461.05 4315.88 4370.43 4741.39 4778.80 Zero-point correction= 0.068326 (Hartree/Particle) Thermal correction to Energy= 0.071934 Thermal correction to Enthalpy= 0.072878 Thermal correction to Gibbs Free Energy= 0.041907 Sum of electronic and zero-point Energies= -267.047780 Sum of electronic and thermal Energies= -267.044172 Sum of electronic and thermal Enthalpies= -267.043228 Sum of electronic and thermal Free Energies= -267.074199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.139 12.345 65.184 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.355 Vibrational 43.362 6.384 2.090 Vibration 1 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.529805D-19 -19.275884 -44.384364 Total V=0 0.141814D+13 12.151720 27.980369 Vib (Bot) 0.470185D-31 -31.327731 -72.134766 Vib (Bot) 1 0.314841D+00 -0.501909 -1.155688 Vib (V=0) 0.125856D+01 0.099873 0.229966 Vib (V=0) 1 0.109087D+01 0.037772 0.086973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.469031D+05 4.671202 10.755839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659109 -0.000000641 0.000002808 2 6 0.000084428 0.000042052 0.000016103 3 6 0.000089333 -0.000045827 -0.000017361 4 1 0.000044478 -0.000001831 -0.000038917 5 1 0.000020728 -0.000050043 -0.000000088 6 1 0.000020802 0.000049882 -0.000000062 7 1 0.000043567 0.000004602 0.000036458 8 8 0.000180266 0.000164307 0.000007631 9 8 0.000175508 -0.000162501 -0.000006573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659109 RMS 0.000146991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352377 RMS 0.000098268 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 --- -0.00138 0.01149 0.02178 0.03453 0.08378 Eigenvalues --- 0.09195 0.10343 0.10440 0.11436 0.12057 Eigenvalues --- 0.20473 0.26042 0.26527 0.29554 0.31588 Eigenvalues --- 0.34191 0.38153 0.38380 0.39210 0.42869 Eigenvalues --- 0.59223 Eigenvalue 1 is -1.38D-03 should be greater than 0.000000 Eigenvector: D4 D1 D2 D5 D6 1 0.36928 -0.36927 -0.36925 0.36924 0.36916 D3 D13 D11 D12 D14 1 -0.36915 0.23244 -0.23244 -0.18196 0.18196 Angle between quadratic step and forces= 39.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038052 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07755 0.00001 0.00000 -0.00005 -0.00005 2.07750 R2 2.07753 0.00000 0.00000 -0.00008 -0.00008 2.07745 R3 2.70446 0.00013 0.00000 0.00045 0.00045 2.70491 R4 2.70446 0.00012 0.00000 0.00044 0.00044 2.70491 R5 2.51054 -0.00012 0.00000 -0.00012 -0.00012 2.51042 R6 2.03644 -0.00002 0.00000 -0.00005 -0.00005 2.03638 R7 2.62210 0.00006 0.00000 -0.00006 -0.00006 2.62205 R8 2.03644 -0.00002 0.00000 -0.00006 -0.00006 2.03638 R9 2.62210 0.00006 0.00000 -0.00006 -0.00006 2.62205 A1 1.92291 0.00005 0.00000 0.00099 0.00099 1.92390 A2 1.91442 0.00007 0.00000 0.00001 0.00001 1.91443 A3 1.91440 0.00008 0.00000 0.00002 0.00002 1.91443 A4 1.91438 0.00008 0.00000 0.00005 0.00005 1.91443 A5 1.91442 0.00007 0.00000 0.00001 0.00000 1.91443 A6 1.88287 -0.00035 0.00000 -0.00113 -0.00113 1.88175 A7 2.31059 -0.00002 0.00000 -0.00023 -0.00023 2.31036 A8 1.93378 -0.00006 0.00000 -0.00018 -0.00018 1.93360 A9 2.03882 0.00008 0.00000 0.00041 0.00041 2.03923 A10 2.31058 -0.00002 0.00000 -0.00022 -0.00022 2.31036 A11 1.93379 -0.00006 0.00000 -0.00019 -0.00019 1.93360 A12 2.03881 0.00008 0.00000 0.00041 0.00041 2.03923 A13 1.83716 0.00024 0.00000 0.00075 0.00075 1.83792 A14 1.83717 0.00023 0.00000 0.00074 0.00074 1.83792 D1 2.08417 -0.00008 0.00000 -0.00107 -0.00107 2.08310 D2 -2.08482 0.00008 0.00000 0.00020 0.00020 -2.08462 D3 -0.00033 0.00000 0.00000 -0.00043 -0.00043 -0.00076 D4 -2.08406 0.00008 0.00000 0.00096 0.00096 -2.08310 D5 2.08492 -0.00008 0.00000 -0.00029 -0.00029 2.08462 D6 0.00045 0.00000 0.00000 0.00031 0.00031 0.00076 D7 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D8 3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14147 D9 -3.14152 0.00000 0.00000 0.00005 0.00005 -3.14147 D10 0.00022 -0.00001 0.00000 -0.00022 -0.00022 0.00000 D11 -0.00041 0.00001 0.00000 -0.00007 -0.00007 -0.00048 D12 3.14140 0.00000 0.00000 -0.00019 -0.00019 3.14122 D13 0.00008 0.00001 0.00000 0.00040 0.00040 0.00048 D14 -3.14140 0.00000 0.00000 0.00018 0.00018 -3.14122 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001304 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-6.156128D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0994 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4311 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4311 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3285 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0776 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3876 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0776 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3876 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.1745 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6881 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.6873 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.6859 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6883 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.8807 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.387 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7973 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.8158 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.3864 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7982 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.8154 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2617 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2621 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.414 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.4516 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0188 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.4076 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4569 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.0257 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0111 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.997 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -179.9958 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0123 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0235 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9891 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0044 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|6-31G(d,p)|C3H4O2|LB3714|20 -Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,-0.9020585557,-0.4488813131, -0.0000693638|C,1.2373568197,0.2158314966,0.0000512815|C,1.2376285307, -1.1126891621,0.0000306669|H,-1.5310152719,-0.4488810881,-0.9017764562 |H,2.0331595183,0.9424661839,0.0001051471|H,2.0337357397,-1.8389903189 ,-0.0000917021|H,-1.5315219004,-0.4491631753,0.9012704376|O,-0.0594107 414,-1.6056438205,0.0000209393|O,-0.0598921788,0.7082355973,0.00033604 97||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=6.871e-009 |RMSF=1.470e-004|ZeroPoint=0.0683258|Thermal=0.0719341|Dipole=0.226684 9,0.0000446,-0.0001779|DipoleDeriv=1.1148807,0.0001244,0.0002117,0.000 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 12:01:27 2017.