Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6260. 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 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Molecule 2 Opt B3LYP 1-1.ch k 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 O -0.30704 1.16681 -0.00001 C -1.18336 0.00047 0.00002 H -1.76059 0.00092 0.93338 H -1.76062 0.00091 -0.93333 O -0.30819 -1.16656 0.00001 C 1.0052 -0.6732 0.00001 H 1.73806 -1.45065 0.00003 C 1.00576 0.67237 -0.00003 H 1.73937 1.44903 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4589 estimate D2E/DX2 ! ! R2 R(1,8) 1.4028 estimate D2E/DX2 ! ! R3 R(2,3) 1.0974 estimate D2E/DX2 ! ! R4 R(2,4) 1.0974 estimate D2E/DX2 ! ! R5 R(2,5) 1.4587 estimate D2E/DX2 ! ! R6 R(5,6) 1.403 estimate D2E/DX2 ! ! R7 R(6,7) 1.0684 estimate D2E/DX2 ! ! R8 R(6,8) 1.3456 estimate D2E/DX2 ! ! R9 R(8,9) 1.0684 estimate D2E/DX2 ! ! A1 A(2,1,8) 106.2812 estimate D2E/DX2 ! ! A2 A(1,2,3) 108.3991 estimate D2E/DX2 ! ! A3 A(1,2,4) 108.3991 estimate D2E/DX2 ! ! A4 A(1,2,5) 106.2142 estimate D2E/DX2 ! ! A5 A(3,2,4) 116.5293 estimate D2E/DX2 ! ! A6 A(3,2,5) 108.4151 estimate D2E/DX2 ! ! A7 A(4,2,5) 108.4151 estimate D2E/DX2 ! ! A8 A(2,5,6) 106.2789 estimate D2E/DX2 ! ! A9 A(5,6,7) 112.7213 estimate D2E/DX2 ! ! A10 A(5,6,8) 110.6115 estimate D2E/DX2 ! ! A11 A(7,6,8) 136.6672 estimate D2E/DX2 ! ! A12 A(1,8,6) 110.6142 estimate D2E/DX2 ! ! A13 A(1,8,9) 112.7294 estimate D2E/DX2 ! ! A14 A(6,8,9) 136.6564 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 116.3234 estimate D2E/DX2 ! ! D2 D(8,1,2,4) -116.3235 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -0.0001 estimate D2E/DX2 ! ! D4 D(2,1,8,6) -0.0014 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -179.9998 estimate D2E/DX2 ! ! D6 D(1,2,5,6) 0.0014 estimate D2E/DX2 ! ! D7 D(3,2,5,6) -116.3113 estimate D2E/DX2 ! ! D8 D(4,2,5,6) 116.3141 estimate D2E/DX2 ! ! D9 D(2,5,6,7) 179.9986 estimate D2E/DX2 ! ! D10 D(2,5,6,8) -0.0024 estimate D2E/DX2 ! ! D11 D(5,6,8,1) 0.0024 estimate D2E/DX2 ! ! D12 D(5,6,8,9) -179.9997 estimate D2E/DX2 ! ! D13 D(7,6,8,1) -179.9989 estimate D2E/DX2 ! ! D14 D(7,6,8,9) -0.001 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 8 0 -0.307035 1.166806 -0.000009 2 6 0 -1.183357 0.000465 0.000017 3 1 0 -1.760585 0.000917 0.933383 4 1 0 -1.760623 0.000905 -0.933326 5 8 0 -0.308193 -1.166555 0.000007 6 6 0 1.005201 -0.673202 0.000010 7 1 0 1.738059 -1.450645 0.000027 8 6 0 1.005757 0.672368 -0.000031 9 1 0 1.739373 1.449033 -0.000048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458867 0.000000 3 H 2.084065 1.097435 0.000000 4 H 2.084064 1.097436 1.866709 0.000000 5 O 2.333361 1.458714 2.084136 2.084137 0.000000 6 C 2.259998 2.289894 2.995863 2.995884 1.402997 7 H 3.321665 3.261961 3.901115 3.901144 2.065879 8 C 1.402816 2.289907 2.995790 2.995790 2.260111 9 H 2.065778 3.262009 3.901031 3.901032 3.321721 6 7 8 9 6 C 0.000000 7 H 1.068409 0.000000 8 C 1.345570 2.245763 0.000000 9 H 2.245638 2.899678 1.068364 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 8 0 0.307037 -1.166806 -0.000009 2 6 0 1.183357 -0.000463 0.000017 3 1 0 1.760585 -0.000915 0.933383 4 1 0 1.760623 -0.000903 -0.933326 5 8 0 0.308192 1.166555 0.000007 6 6 0 -1.005202 0.673201 0.000010 7 1 0 -1.738061 1.450643 0.000027 8 6 0 -1.005756 -0.672369 -0.000031 9 1 0 -1.739371 -1.449035 -0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846441 8.3673389 4.3915681 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 175.3488672790 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106624459 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -- -19.17360 -19.17360 -10.29571 -10.23691 -10.23610 Alpha occ. eigenvalues -- -1.09069 -1.00138 -0.76507 -0.64611 -0.61210 Alpha occ. eigenvalues -- -0.53385 -0.50159 -0.44686 -0.43640 -0.38896 Alpha occ. eigenvalues -- -0.35567 -0.34932 -0.34076 -0.19196 Alpha virt. eigenvalues -- 0.03769 0.10289 0.11413 0.12124 0.14656 Alpha virt. eigenvalues -- 0.15794 0.16654 0.17925 0.32457 0.38302 Alpha virt. eigenvalues -- 0.48026 0.51544 0.52300 0.53605 0.58372 Alpha virt. eigenvalues -- 0.59644 0.62278 0.68289 0.73434 0.81363 Alpha virt. eigenvalues -- 0.82013 0.83612 0.87418 0.89748 0.96951 Alpha virt. eigenvalues -- 0.98999 1.02678 1.05117 1.06932 1.14509 Alpha virt. eigenvalues -- 1.20202 1.36128 1.39302 1.41133 1.45098 Alpha virt. eigenvalues -- 1.53339 1.57861 1.67365 1.71417 1.86914 Alpha virt. eigenvalues -- 1.90646 1.90898 1.93903 1.99421 2.03634 Alpha virt. eigenvalues -- 2.17790 2.17843 2.18704 2.21490 2.34541 Alpha virt. eigenvalues -- 2.38398 2.52188 2.52895 2.67727 2.70592 Alpha virt. eigenvalues -- 2.73187 2.82451 2.87579 3.08709 3.91601 Alpha virt. eigenvalues -- 3.97628 4.13496 4.29656 4.34971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.188042 0.253293 -0.041529 -0.041527 -0.038929 -0.041522 2 C 0.253293 4.663838 0.360195 0.360196 0.253361 -0.055743 3 H -0.041529 0.360195 0.617713 -0.061014 -0.041528 0.005025 4 H -0.041527 0.360196 -0.061014 0.617710 -0.041528 0.005026 5 O -0.038929 0.253361 -0.041528 -0.041528 8.187986 0.246081 6 C -0.041522 -0.055743 0.005025 0.005026 0.246081 4.821957 7 H 0.002622 0.006292 -0.000176 -0.000176 -0.037283 0.373790 8 C 0.246129 -0.055749 0.005026 0.005025 -0.041495 0.621757 9 H -0.037288 0.006292 -0.000176 -0.000176 0.002621 -0.039752 7 8 9 1 O 0.002622 0.246129 -0.037288 2 C 0.006292 -0.055749 0.006292 3 H -0.000176 0.005026 -0.000176 4 H -0.000176 0.005025 -0.000176 5 O -0.037283 -0.041495 0.002621 6 C 0.373790 0.621757 -0.039752 7 H 0.528711 -0.039740 0.000582 8 C -0.039740 4.821763 0.373802 9 H 0.000582 0.373802 0.528713 Mulliken charges: 1 1 O -0.489291 2 C 0.208024 3 H 0.156464 4 H 0.156465 5 O -0.489286 6 C 0.063381 7 H 0.165380 8 C 0.063482 9 H 0.165382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.489291 2 C 0.520953 5 O -0.489286 6 C 0.228761 8 C 0.228864 Electronic spatial extent (au): = 302.8045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4467 Y= -0.0001 Z= 0.0000 Tot= 0.4467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0977 YY= -30.8915 ZZ= -29.3173 XY= -0.0035 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6712 YY= -3.1227 ZZ= -1.5484 XY= -0.0035 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4882 YYY= 0.0088 ZZZ= 0.0001 XYY= -6.8247 XXY= -0.0080 XXZ= 0.0000 XZZ= 3.9339 YZZ= -0.0024 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3902 YYYY= -158.7329 ZZZZ= -33.6615 XXXY= 0.0103 XXXZ= -0.0009 YYYX= -0.0099 YYYZ= -0.0007 ZZZX= -0.0008 ZZZY= -0.0009 XXYY= -47.7149 XXZZ= -36.4923 YYZZ= -32.9707 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= 0.0007 N-N= 1.753488672790D+02 E-N=-9.757008907193D+02 KE= 2.646217362565D+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 8 -0.002225142 -0.012617210 -0.000001600 2 6 0.034891360 0.000033126 -0.000001184 3 1 -0.005526486 -0.000010523 -0.005640866 4 1 -0.005525998 -0.000011087 0.005641558 5 8 -0.002138928 0.012643953 0.000001642 6 6 -0.019675816 0.017749461 -0.000002792 7 1 0.009921437 -0.000465945 -0.000000556 8 6 -0.019663601 -0.017810921 0.000003750 9 1 0.009943174 0.000489145 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.034891360 RMS 0.011012701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020487935 RMS 0.006520180 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 0.02020 0.02410 0.02641 0.07756 Eigenvalues --- 0.10078 0.11299 0.11673 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33967 0.33967 0.35155 Eigenvalues --- 0.36237 0.37432 0.37438 0.42874 0.44645 Eigenvalues --- 0.53514 RFO step: Lambda=-5.42296731D-03 EMin= 1.06100916D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02515071 RMS(Int)= 0.00068128 Iteration 2 RMS(Cart)= 0.00064186 RMS(Int)= 0.00023451 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00023451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75686 -0.01472 0.00000 -0.03889 -0.03875 2.71811 R2 2.65094 -0.01020 0.00000 -0.02239 -0.02246 2.62848 R3 2.07385 -0.00189 0.00000 -0.00548 -0.00548 2.06837 R4 2.07385 -0.00189 0.00000 -0.00548 -0.00548 2.06837 R5 2.75657 -0.01470 0.00000 -0.03880 -0.03866 2.71791 R6 2.65128 -0.01027 0.00000 -0.02257 -0.02263 2.62865 R7 2.01900 0.00714 0.00000 0.01881 0.01881 2.03782 R8 2.54276 -0.02049 0.00000 -0.03643 -0.03660 2.50615 R9 2.01891 0.00718 0.00000 0.01891 0.01891 2.03783 A1 1.85496 -0.00463 0.00000 -0.02129 -0.02105 1.83391 A2 1.89192 0.00105 0.00000 0.01414 0.01357 1.90549 A3 1.89192 0.00105 0.00000 0.01414 0.01358 1.90550 A4 1.85379 0.00453 0.00000 0.02788 0.02765 1.88144 A5 2.03382 -0.00759 0.00000 -0.07514 -0.07512 1.95870 A6 1.89220 0.00103 0.00000 0.01394 0.01337 1.90557 A7 1.89220 0.00103 0.00000 0.01393 0.01336 1.90556 A8 1.85492 -0.00460 0.00000 -0.02120 -0.02096 1.83396 A9 1.96736 0.00579 0.00000 0.03847 0.03854 2.00589 A10 1.93053 0.00234 0.00000 0.00727 0.00714 1.93767 A11 2.38529 -0.00814 0.00000 -0.04574 -0.04568 2.33962 A12 1.93058 0.00236 0.00000 0.00734 0.00722 1.93780 A13 1.96750 0.00578 0.00000 0.03839 0.03845 2.00595 A14 2.38510 -0.00814 0.00000 -0.04573 -0.04567 2.33944 D1 2.03023 0.00404 0.00000 0.03745 0.03779 2.06801 D2 -2.03023 -0.00404 0.00000 -0.03748 -0.03781 -2.06804 D3 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D4 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D5 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D7 -2.03001 -0.00406 0.00000 -0.03762 -0.03795 -2.06797 D8 2.03006 0.00406 0.00000 0.03760 0.03793 2.06799 D9 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 0.00004 0.00000 0.00000 -0.00005 -0.00006 -0.00001 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D13 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D14 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.020488 0.000450 NO RMS Force 0.006520 0.000300 NO Maximum Displacement 0.070014 0.001800 NO RMS Displacement 0.025502 0.001200 NO Predicted change in Energy=-2.793262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.311910 1.162311 -0.000025 2 6 0 -1.159932 0.000527 0.000016 3 1 0 -1.770186 0.000874 0.908641 4 1 0 -1.770222 0.000829 -0.908584 5 8 0 -0.313032 -1.161945 0.000023 6 6 0 0.985628 -0.663529 0.000001 7 1 0 1.760367 -1.413630 0.000005 8 6 0 0.986186 0.662671 -0.000017 9 1 0 1.761697 1.411983 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.438362 0.000000 3 H 2.073929 1.094536 0.000000 4 H 2.073932 1.094536 1.817226 0.000000 5 O 2.324256 1.438256 2.073893 2.073888 0.000000 6 C 2.239932 2.245974 2.976838 2.976845 1.391020 7 H 3.306025 3.244686 3.910402 3.910407 2.088619 8 C 1.390933 2.245943 2.976780 2.976796 2.239908 9 H 2.088584 3.244708 3.910385 3.910406 3.305996 6 7 8 9 6 C 0.000000 7 H 1.078365 0.000000 8 C 1.326200 2.215938 0.000000 9 H 2.215860 2.825613 1.078372 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 8 0 0.308467 -1.162175 -0.000026 2 6 0 1.156075 -0.000087 0.000016 3 1 0 1.766328 -0.000217 0.908641 4 1 0 1.766364 -0.000171 -0.908585 5 8 0 0.308759 1.162081 0.000023 6 6 0 -0.989722 0.663202 0.000000 7 1 0 -1.764729 1.413026 0.000005 8 6 0 -0.989807 -0.662998 -0.000018 9 1 0 -1.765050 -1.412588 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8932306 8.5017968 4.4746369 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 177.0009124791 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Molecule 2 Opt B3LYP 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000173 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109880025 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 8 -0.000716437 -0.005548268 0.000000478 2 6 0.008780227 0.000021662 -0.000000293 3 1 -0.003248280 0.000000851 0.000233872 4 1 -0.003248329 0.000001769 -0.000233665 5 8 -0.000665378 0.005525874 -0.000000501 6 6 -0.002512690 -0.006103011 0.000001012 7 1 0.002032014 0.002189343 0.000000132 8 6 -0.002444830 0.006098652 -0.000000768 9 1 0.002023703 -0.002186872 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.008780227 RMS 0.003133516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003627877 RMS 0.001558156 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 4.9401D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02036 0.02375 0.02619 0.07373 Eigenvalues --- 0.08606 0.11607 0.11961 0.14031 0.16000 Eigenvalues --- 0.22521 0.24562 0.33153 0.33967 0.34718 Eigenvalues --- 0.36257 0.37435 0.37995 0.42854 0.44602 Eigenvalues --- 0.56960 RFO step: Lambda=-3.92943324D-04 EMin= 1.05595636D-02 Quartic linear search produced a step of 0.22447. Iteration 1 RMS(Cart)= 0.01305929 RMS(Int)= 0.00016164 Iteration 2 RMS(Cart)= 0.00014488 RMS(Int)= 0.00006693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71811 -0.00297 -0.00870 -0.00443 -0.01309 2.70502 R2 2.62848 -0.00138 -0.00504 0.00017 -0.00489 2.62360 R3 2.06837 0.00201 -0.00123 0.00811 0.00688 2.07525 R4 2.06837 0.00201 -0.00123 0.00811 0.00688 2.07525 R5 2.71791 -0.00294 -0.00868 -0.00434 -0.01298 2.70493 R6 2.62865 -0.00141 -0.00508 0.00012 -0.00498 2.62367 R7 2.03782 -0.00006 0.00422 -0.00324 0.00099 2.03880 R8 2.50615 0.00120 -0.00822 0.00914 0.00087 2.50703 R9 2.03783 -0.00006 0.00425 -0.00326 0.00099 2.03882 A1 1.83391 0.00143 -0.00473 0.00920 0.00455 1.83845 A2 1.90549 0.00078 0.00305 0.00588 0.00877 1.91427 A3 1.90550 0.00078 0.00305 0.00587 0.00877 1.91426 A4 1.88144 -0.00050 0.00621 -0.00708 -0.00094 1.88050 A5 1.95870 -0.00255 -0.01686 -0.01624 -0.03308 1.92562 A6 1.90557 0.00078 0.00300 0.00590 0.00875 1.91432 A7 1.90556 0.00078 0.00300 0.00591 0.00876 1.91432 A8 1.83396 0.00143 -0.00470 0.00915 0.00451 1.83847 A9 2.00589 0.00363 0.00865 0.01880 0.02747 2.03337 A10 1.93767 -0.00117 0.00160 -0.00559 -0.00402 1.93366 A11 2.33962 -0.00246 -0.01025 -0.01322 -0.02345 2.31616 A12 1.93780 -0.00119 0.00162 -0.00569 -0.00410 1.93370 A13 2.00595 0.00363 0.00863 0.01880 0.02745 2.03340 A14 2.33944 -0.00244 -0.01025 -0.01312 -0.02335 2.31608 D1 2.06801 0.00108 0.00848 0.00629 0.01488 2.08289 D2 -2.06804 -0.00108 -0.00849 -0.00627 -0.01487 -2.08291 D3 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D4 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D6 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D7 -2.06797 -0.00108 -0.00852 -0.00625 -0.01487 -2.08284 D8 2.06799 0.00108 0.00851 0.00628 0.01489 2.08289 D9 3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D10 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00003 D11 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00002 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D13 3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14159 D14 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.001558 0.000300 NO Maximum Displacement 0.033564 0.001800 NO RMS Displacement 0.013071 0.001200 NO Predicted change in Energy=-3.256776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.313062 1.156329 -0.000016 2 6 0 -1.157551 0.000539 0.000016 3 1 0 -1.784825 0.000871 0.901412 4 1 0 -1.784863 0.000853 -0.901354 5 8 0 -0.314156 -1.155989 0.000012 6 6 0 0.984045 -0.663766 0.000009 7 1 0 1.776525 -1.395868 0.000018 8 6 0 0.984641 0.662896 -0.000024 9 1 0 1.777843 1.394228 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.431437 0.000000 3 H 2.076955 1.098175 0.000000 4 H 2.076953 1.098174 1.802766 0.000000 5 O 2.312318 1.431388 2.076948 2.076950 0.000000 6 C 2.235001 2.242261 2.986789 2.986808 1.388384 7 H 3.298497 3.249424 3.930217 3.930239 2.104398 8 C 1.388347 2.242254 2.986772 2.986779 2.234998 9 H 2.104395 3.249447 3.930225 3.930232 3.298494 6 7 8 9 6 C 0.000000 7 H 1.078887 0.000000 8 C 1.326662 2.205808 0.000000 9 H 2.205777 2.790096 1.078896 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 8 0 0.309163 -1.156180 -0.000016 2 6 0 1.153176 -0.000042 0.000015 3 1 0 1.780450 -0.000115 0.901412 4 1 0 1.780488 -0.000097 -0.901354 5 8 0 0.309305 1.156138 0.000012 6 6 0 -0.988694 0.663380 0.000009 7 1 0 -1.781475 1.395156 0.000018 8 6 0 -0.988743 -0.663282 -0.000024 9 1 0 -1.781643 -1.394941 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813534 8.5829745 4.4918764 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 177.3273100239 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Molecule 2 Opt B3LYP 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000027 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110210997 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 8 0.000051643 -0.000043141 -0.000000895 2 6 0.001513170 0.000014993 0.000000023 3 1 -0.000262064 -0.000001238 0.000491930 4 1 -0.000262076 -0.000001942 -0.000491887 5 8 0.000069933 0.000033831 0.000000761 6 6 -0.000338162 -0.002678182 -0.000001431 7 1 -0.000228212 0.000452365 -0.000000193 8 6 -0.000309570 0.002675506 0.000001496 9 1 -0.000234660 -0.000452192 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678182 RMS 0.000816025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001999250 RMS 0.000436351 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= -3.31D-04 DEPred=-3.26D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 8.3082D-01 2.2148D-01 Trust test= 1.02D+00 RLast= 7.38D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02034 0.02356 0.02606 0.07285 Eigenvalues --- 0.08697 0.11652 0.12009 0.13542 0.16000 Eigenvalues --- 0.22526 0.25248 0.32190 0.33967 0.34732 Eigenvalues --- 0.36247 0.37435 0.38081 0.42834 0.44230 Eigenvalues --- 0.58460 RFO step: Lambda=-1.68767073D-05 EMin= 1.05503199D-02 Quartic linear search produced a step of 0.04815. Iteration 1 RMS(Cart)= 0.00113770 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70502 -0.00015 -0.00063 -0.00062 -0.00125 2.70378 R2 2.62360 -0.00059 -0.00024 -0.00132 -0.00155 2.62204 R3 2.07525 0.00055 0.00033 0.00148 0.00181 2.07706 R4 2.07525 0.00055 0.00033 0.00148 0.00181 2.07706 R5 2.70493 -0.00013 -0.00062 -0.00058 -0.00121 2.70372 R6 2.62367 -0.00061 -0.00024 -0.00135 -0.00159 2.62208 R7 2.03880 -0.00047 0.00005 -0.00121 -0.00116 2.03764 R8 2.50703 0.00200 0.00004 0.00363 0.00367 2.51070 R9 2.03882 -0.00048 0.00005 -0.00122 -0.00117 2.03765 A1 1.83845 -0.00030 0.00022 -0.00184 -0.00162 1.83683 A2 1.91427 -0.00022 0.00042 -0.00088 -0.00046 1.91380 A3 1.91426 -0.00022 0.00042 -0.00088 -0.00046 1.91381 A4 1.88050 0.00081 -0.00005 0.00314 0.00310 1.88359 A5 1.92562 0.00008 -0.00159 0.00049 -0.00110 1.92452 A6 1.91432 -0.00022 0.00042 -0.00091 -0.00049 1.91383 A7 1.91432 -0.00022 0.00042 -0.00091 -0.00049 1.91383 A8 1.83847 -0.00030 0.00022 -0.00185 -0.00163 1.83684 A9 2.03337 0.00023 0.00132 0.00068 0.00201 2.03537 A10 1.93366 -0.00010 -0.00019 0.00028 0.00009 1.93375 A11 2.31616 -0.00013 -0.00113 -0.00097 -0.00210 2.31407 A12 1.93370 -0.00011 -0.00020 0.00027 0.00007 1.93377 A13 2.03340 0.00023 0.00132 0.00067 0.00199 2.03539 A14 2.31608 -0.00012 -0.00112 -0.00094 -0.00206 2.31402 D1 2.08289 0.00009 0.00072 0.00025 0.00096 2.08385 D2 -2.08291 -0.00009 -0.00072 -0.00027 -0.00099 -2.08390 D3 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D4 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 D5 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D7 -2.08284 -0.00009 -0.00072 -0.00028 -0.00100 -2.08385 D8 2.08289 0.00009 0.00072 0.00027 0.00099 2.08387 D9 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D13 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.001999 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.003415 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-9.147935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.313429 1.157108 -0.000029 2 6 0 -1.155744 0.000550 0.000015 3 1 0 -1.784063 0.000880 0.901853 4 1 0 -1.784102 0.000836 -0.901794 5 8 0 -0.314521 -1.156768 0.000023 6 6 0 0.982856 -0.664740 0.000000 7 1 0 1.776411 -1.394772 0.000005 8 6 0 0.983466 0.663864 -0.000015 9 1 0 1.777723 1.393134 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430777 0.000000 3 H 2.076781 1.099134 0.000000 4 H 2.076782 1.099133 1.803647 0.000000 5 O 2.313877 1.430749 2.076776 2.076773 0.000000 6 C 2.235953 2.239692 2.985335 2.985344 1.387544 7 H 3.298412 3.247223 3.929141 3.929149 2.104434 8 C 1.387525 2.239688 2.985319 2.985338 2.235950 9 H 2.104430 3.247233 3.929133 3.929157 3.298408 6 7 8 9 6 C 0.000000 7 H 1.078274 0.000000 8 C 1.328605 2.206069 0.000000 9 H 2.206052 2.787906 1.078277 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 8 0 0.309351 -1.156951 -0.000029 2 6 0 1.151161 -0.000025 0.000016 3 1 0 1.779480 -0.000081 0.901853 4 1 0 1.779519 -0.000036 -0.901794 5 8 0 0.309433 1.156926 0.000023 6 6 0 -0.987729 0.664331 0.000001 7 1 0 -1.781604 1.394015 0.000005 8 6 0 -0.987759 -0.664274 -0.000014 9 1 0 -1.781698 -1.393891 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975364 8.5707353 4.4927796 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 177.3464704381 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Molecule 2 Opt B3LYP 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218586 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 8 0.000173211 -0.000165712 0.000000692 2 6 -0.000693819 0.000008696 -0.000000005 3 1 0.000049810 -0.000000932 0.000032129 4 1 0.000049791 -0.000000243 -0.000032067 5 8 0.000183943 0.000159677 -0.000000813 6 6 0.000093457 -0.000018600 0.000001307 7 1 0.000019644 0.000048632 0.000000239 8 6 0.000106296 0.000016159 -0.000001254 9 1 0.000017668 -0.000047676 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693819 RMS 0.000152905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367552 RMS 0.000102606 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= -7.59D-06 DEPred=-9.15D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-03 DXNew= 8.3082D-01 2.4785D-02 Trust test= 8.30D-01 RLast= 8.26D-03 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01054 0.02034 0.02354 0.02605 0.07264 Eigenvalues --- 0.09031 0.11676 0.12032 0.12652 0.16000 Eigenvalues --- 0.22527 0.28188 0.33676 0.33967 0.35199 Eigenvalues --- 0.36251 0.37435 0.37632 0.42835 0.45233 Eigenvalues --- 0.57572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.89042231D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85543 0.14457 Iteration 1 RMS(Cart)= 0.00036336 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 2.70378 0.00013 0.00018 0.00015 0.00033 2.70410 R2 2.62204 0.00008 0.00022 -0.00016 0.00007 2.62211 R3 2.07706 0.00000 -0.00026 0.00027 0.00001 2.07707 R4 2.07706 0.00000 -0.00026 0.00027 0.00001 2.07707 R5 2.70372 0.00014 0.00017 0.00017 0.00035 2.70407 R6 2.62208 0.00007 0.00023 -0.00018 0.00005 2.62213 R7 2.03764 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R8 2.51070 -0.00014 -0.00053 0.00036 -0.00017 2.51053 R9 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 A1 1.83683 0.00024 0.00023 0.00058 0.00082 1.83765 A2 1.91380 0.00008 0.00007 0.00001 0.00008 1.91388 A3 1.91381 0.00008 0.00007 0.00001 0.00008 1.91388 A4 1.88359 -0.00037 -0.00045 -0.00071 -0.00115 1.88244 A5 1.92452 0.00005 0.00016 0.00066 0.00082 1.92534 A6 1.91383 0.00008 0.00007 0.00000 0.00007 1.91390 A7 1.91383 0.00008 0.00007 0.00000 0.00007 1.91390 A8 1.83684 0.00024 0.00024 0.00058 0.00081 1.83765 A9 2.03537 0.00008 -0.00029 0.00063 0.00034 2.03572 A10 1.93375 -0.00006 -0.00001 -0.00022 -0.00023 1.93351 A11 2.31407 -0.00002 0.00030 -0.00041 -0.00011 2.31396 A12 1.93377 -0.00006 -0.00001 -0.00023 -0.00024 1.93353 A13 2.03539 0.00008 -0.00029 0.00062 0.00033 2.03573 A14 2.31402 -0.00002 0.00030 -0.00039 -0.00009 2.31393 D1 2.08385 -0.00008 -0.00014 -0.00041 -0.00055 2.08330 D2 -2.08390 0.00008 0.00014 0.00042 0.00056 -2.08334 D3 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D6 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D7 -2.08385 0.00008 0.00014 0.00041 0.00056 -2.08329 D8 2.08387 -0.00008 -0.00014 -0.00040 -0.00054 2.08333 D9 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D10 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D11 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-6.353459D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.0991 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4307 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.3875 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0783 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3286 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.2425 -DE/DX = 0.0002 ! ! A2 A(1,2,3) 109.6528 -DE/DX = 0.0001 ! ! A3 A(1,2,4) 109.653 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 107.922 -DE/DX = -0.0004 ! ! A5 A(3,2,4) 110.2669 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 109.6544 -DE/DX = 0.0001 ! ! A7 A(4,2,5) 109.6542 -DE/DX = 0.0001 ! ! A8 A(2,5,6) 105.2432 -DE/DX = 0.0002 ! ! A9 A(5,6,7) 116.6184 -DE/DX = 0.0001 ! ! A10 A(5,6,8) 110.7955 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.5862 -DE/DX = 0.0 ! ! A12 A(1,8,6) 110.7968 -DE/DX = -0.0001 ! ! A13 A(1,8,9) 116.6193 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.5838 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 119.3959 -DE/DX = -0.0001 ! ! D2 D(8,1,2,4) -119.3985 -DE/DX = 0.0001 ! ! D3 D(8,1,2,5) -0.0014 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) 0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -179.9991 -DE/DX = 0.0 ! ! D6 D(1,2,5,6) 0.0007 -DE/DX = 0.0 ! ! D7 D(3,2,5,6) -119.3956 -DE/DX = 0.0001 ! ! D8 D(4,2,5,6) 119.3971 -DE/DX = -0.0001 ! ! D9 D(2,5,6,7) 179.9998 -DE/DX = 0.0 ! ! D10 D(2,5,6,8) 0.0002 -DE/DX = 0.0 ! ! D11 D(5,6,8,1) -0.0011 -DE/DX = 0.0 ! ! D12 D(5,6,8,9) -180.0003 -DE/DX = 0.0 ! ! D13 D(7,6,8,1) -180.0007 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.313429 1.157108 -0.000029 2 6 0 -1.155744 0.000550 0.000015 3 1 0 -1.784063 0.000880 0.901853 4 1 0 -1.784102 0.000836 -0.901794 5 8 0 -0.314521 -1.156768 0.000023 6 6 0 0.982856 -0.664740 0.000000 7 1 0 1.776411 -1.394772 0.000005 8 6 0 0.983466 0.663864 -0.000015 9 1 0 1.777723 1.393134 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430777 0.000000 3 H 2.076781 1.099134 0.000000 4 H 2.076782 1.099133 1.803647 0.000000 5 O 2.313877 1.430749 2.076776 2.076773 0.000000 6 C 2.235953 2.239692 2.985335 2.985344 1.387544 7 H 3.298412 3.247223 3.929141 3.929149 2.104434 8 C 1.387525 2.239688 2.985319 2.985338 2.235950 9 H 2.104430 3.247233 3.929133 3.929157 3.298408 6 7 8 9 6 C 0.000000 7 H 1.078274 0.000000 8 C 1.328605 2.206069 0.000000 9 H 2.206052 2.787906 1.078277 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 8 0 0.309351 -1.156951 -0.000029 2 6 0 1.151161 -0.000025 0.000016 3 1 0 1.779480 -0.000081 0.901853 4 1 0 1.779519 -0.000036 -0.901794 5 8 0 0.309433 1.156926 0.000023 6 6 0 -0.987729 0.664331 0.000001 7 1 0 -1.781604 1.394015 0.000005 8 6 0 -0.987759 -0.664274 -0.000014 9 1 0 -1.781698 -1.393891 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975364 8.5707353 4.4927796 ********************************************************************** 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 -10.29318 -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 0.14385 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 0.81340 Alpha virt. eigenvalues -- 0.81347 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 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.165647 0.263296 -0.042491 -0.042490 -0.040068 -0.044222 2 C 0.263296 4.648231 0.362024 0.362025 0.263308 -0.059905 3 H -0.042491 0.362024 0.638919 -0.072933 -0.042493 0.005254 4 H -0.042490 0.362025 -0.072933 0.638914 -0.042491 0.005253 5 O -0.040068 0.263308 -0.042493 -0.042491 8.165638 0.249930 6 C -0.044222 -0.059905 0.005254 0.005253 0.249930 4.815488 7 H 0.002725 0.006326 -0.000162 -0.000162 -0.034933 0.372818 8 C 0.249934 -0.059905 0.005254 0.005254 -0.044222 0.635540 9 H -0.034933 0.006326 -0.000162 -0.000162 0.002725 -0.041710 7 8 9 1 O 0.002725 0.249934 -0.034933 2 C 0.006326 -0.059905 0.006326 3 H -0.000162 0.005254 -0.000162 4 H -0.000162 0.005254 -0.000162 5 O -0.034933 -0.044222 0.002725 6 C 0.372818 0.635540 -0.041710 7 H 0.529373 -0.041708 0.000813 8 C -0.041708 4.815473 0.372818 9 H 0.000813 0.372818 0.529376 Mulliken charges: 1 1 O -0.477397 2 C 0.208272 3 H 0.146791 4 H 0.146793 5 O -0.477395 6 C 0.061554 7 H 0.164910 8 C 0.061563 9 H 0.164909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.477397 2 C 0.501857 5 O -0.477395 6 C 0.226464 8 C 0.226472 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0000 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= -0.0003 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0003 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= 0.0007 ZZZ= 0.0000 XYY= -6.3306 XXY= -0.0004 XXZ= -0.0001 XZZ= 3.4844 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5167 YYYY= -155.9855 ZZZZ= -33.6552 XXXY= 0.0006 XXXZ= -0.0007 YYYX= -0.0009 YYYZ= -0.0012 ZZZX= -0.0007 ZZZY= -0.0012 XXYY= -47.2364 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= -0.0003 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 1.773464704381D+02 E-N=-9.797045717340D+02 KE= 2.647843077460D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C3H4O2|CT1515|12-D ec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|O,-0.3134289064,1.1571081031,-0.000 0290573|C,-1.155744008,0.0005499834,0.0000154675|H,-1.7840626792,0.000 8801845,0.9018529764|H,-1.784101905,0.0008356553,-0.9017940095|O,-0.31 45213466,-1.1567684438,0.0000229828|C,0.9828556292,-0.6647403977,0.000 0003844|H,1.7764109935,-1.3947715332,0.0000047584|C,0.9834658959,0.663 8640144,-0.0000146273|H,1.7777233267,1.393134434,-0.0000288754||Versio n=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.678e-009|RMSF=1.52 9e-004|Dipole=0.2301126,-0.0001106,0.0000063|Quadrupole=3.4956699,-2.2 963102,-1.1993597,-0.0027178,-0.0000362,0.0000572|PG=C01 [X(C3H4O2)]|| @ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:55:26 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Molecule 2 Opt B3LYP 1-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.3134289064,1.1571081031,-0.0000290573 C,0,-1.155744008,0.0005499834,0.0000154675 H,0,-1.7840626792,0.0008801845,0.9018529764 H,0,-1.784101905,0.0008356553,-0.9017940095 O,0,-0.3145213466,-1.1567684438,0.0000229828 C,0,0.9828556292,-0.6647403977,0.0000003844 H,0,1.7764109935,-1.3947715332,0.0000047584 C,0,0.9834658959,0.6638640144,-0.0000146273 H,0,1.7777233267,1.393134434,-0.0000288754 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3875 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0991 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4307 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3875 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0783 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3286 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0783 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 105.2425 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 109.6528 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 109.653 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 107.922 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 110.2669 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 109.6544 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 109.6542 calculate D2E/DX2 analytically ! ! A8 A(2,5,6) 105.2432 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 116.6184 calculate D2E/DX2 analytically ! ! A10 A(5,6,8) 110.7955 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 132.5862 calculate D2E/DX2 analytically ! ! A12 A(1,8,6) 110.7968 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 116.6193 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 132.5838 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 119.3959 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) -119.3985 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -0.0014 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,6) 0.0015 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -179.9991 calculate D2E/DX2 analytically ! ! D6 D(1,2,5,6) 0.0007 calculate D2E/DX2 analytically ! ! D7 D(3,2,5,6) -119.3956 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,6) 119.3971 calculate D2E/DX2 analytically ! ! D9 D(2,5,6,7) 179.9998 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,8) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(5,6,8,1) -0.0011 calculate D2E/DX2 analytically ! ! D12 D(5,6,8,9) 179.9997 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,1) 179.9993 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) 0.0002 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 8 0 -0.313429 1.157108 -0.000029 2 6 0 -1.155744 0.000550 0.000015 3 1 0 -1.784063 0.000880 0.901853 4 1 0 -1.784102 0.000836 -0.901794 5 8 0 -0.314521 -1.156768 0.000023 6 6 0 0.982856 -0.664740 0.000000 7 1 0 1.776411 -1.394772 0.000005 8 6 0 0.983466 0.663864 -0.000015 9 1 0 1.777723 1.393134 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430777 0.000000 3 H 2.076781 1.099134 0.000000 4 H 2.076782 1.099133 1.803647 0.000000 5 O 2.313877 1.430749 2.076776 2.076773 0.000000 6 C 2.235953 2.239692 2.985335 2.985344 1.387544 7 H 3.298412 3.247223 3.929141 3.929149 2.104434 8 C 1.387525 2.239688 2.985319 2.985338 2.235950 9 H 2.104430 3.247233 3.929133 3.929157 3.298408 6 7 8 9 6 C 0.000000 7 H 1.078274 0.000000 8 C 1.328605 2.206069 0.000000 9 H 2.206052 2.787906 1.078277 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 8 0 0.309351 -1.156951 -0.000029 2 6 0 1.151161 -0.000025 0.000016 3 1 0 1.779480 -0.000081 0.901853 4 1 0 1.779519 -0.000036 -0.901794 5 8 0 0.309433 1.156926 0.000023 6 6 0 -0.987729 0.664331 0.000001 7 1 0 -1.781604 1.394015 0.000005 8 6 0 -0.987759 -0.664274 -0.000014 9 1 0 -1.781698 -1.393891 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975364 8.5707353 4.4927796 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 177.3464704381 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.20D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Molecule 2 Opt B3LYP 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023223. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218586 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -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. 22 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= 2.76D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.25D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-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 -10.29318 -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 0.14385 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 0.81340 Alpha virt. eigenvalues -- 0.81347 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 1.38942 1.40198 1.45634 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89268 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97313 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92834 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.165647 0.263296 -0.042491 -0.042490 -0.040068 -0.044222 2 C 0.263296 4.648231 0.362024 0.362025 0.263308 -0.059905 3 H -0.042491 0.362024 0.638919 -0.072933 -0.042493 0.005254 4 H -0.042490 0.362025 -0.072933 0.638914 -0.042491 0.005253 5 O -0.040068 0.263308 -0.042493 -0.042491 8.165638 0.249930 6 C -0.044222 -0.059905 0.005254 0.005253 0.249930 4.815488 7 H 0.002725 0.006326 -0.000162 -0.000162 -0.034933 0.372818 8 C 0.249934 -0.059905 0.005254 0.005254 -0.044222 0.635540 9 H -0.034933 0.006326 -0.000162 -0.000162 0.002725 -0.041710 7 8 9 1 O 0.002725 0.249934 -0.034933 2 C 0.006326 -0.059905 0.006326 3 H -0.000162 0.005254 -0.000162 4 H -0.000162 0.005254 -0.000162 5 O -0.034933 -0.044222 0.002725 6 C 0.372818 0.635540 -0.041710 7 H 0.529373 -0.041708 0.000813 8 C -0.041708 4.815473 0.372818 9 H 0.000813 0.372818 0.529376 Mulliken charges: 1 1 O -0.477397 2 C 0.208272 3 H 0.146791 4 H 0.146793 5 O -0.477395 6 C 0.061554 7 H 0.164910 8 C 0.061563 9 H 0.164909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.477397 2 C 0.501857 5 O -0.477395 6 C 0.226464 8 C 0.226472 APT charges: 1 1 O -0.631729 2 C 0.778156 3 H -0.081004 4 H -0.081001 5 O -0.631734 6 C 0.240963 7 H 0.082681 8 C 0.240991 9 H 0.082677 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631729 2 C 0.616151 5 O -0.631734 6 C 0.323644 8 C 0.323668 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0000 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= -0.0003 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0003 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5826 YYY= 0.0007 ZZZ= 0.0000 XYY= -6.3306 XXY= -0.0004 XXZ= -0.0001 XZZ= 3.4844 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5167 YYYY= -155.9855 ZZZZ= -33.6552 XXXY= 0.0006 XXXZ= -0.0007 YYYX= -0.0009 YYYZ= -0.0012 ZZZX= -0.0007 ZZZY= -0.0012 XXYY= -47.2364 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= -0.0003 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 1.773464704381D+02 E-N=-9.797045718591D+02 KE= 2.647843078189D+02 Exact polarizability: 40.348 0.000 37.588 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.671 0.000 0.000 30.046 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 --- -110.4757 -15.4079 -1.4357 0.0009 0.0013 0.0016 Low frequencies --- 10.4433 514.6141 712.6043 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548151 3.9426056 24.0029093 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 -- -110.4620 514.6141 712.6043 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3513 0.0000 55.1215 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.02 2 6 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.02 3 1 0.40 0.00 -0.48 0.00 0.08 0.00 0.02 0.00 0.01 4 1 -0.40 0.00 -0.48 0.00 -0.08 0.00 -0.02 0.00 0.01 5 8 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.02 6 6 0.00 0.00 -0.10 0.00 0.00 0.34 0.00 0.00 -0.09 7 1 0.00 0.00 -0.20 0.00 0.00 0.58 0.00 0.00 0.70 8 6 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 -0.09 9 1 0.00 0.00 -0.20 0.00 0.00 -0.58 0.00 0.00 0.70 4 5 6 A A A Frequencies -- 726.1041 777.3080 888.3128 Red. masses -- 8.1049 1.2511 9.0508 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7430 0.0000 9.2166 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.45 0.00 0.00 0.00 -0.01 -0.29 0.16 0.00 2 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 3 1 0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.05 0.00 4 1 0.31 0.00 0.02 0.00 0.01 0.00 0.00 -0.05 0.00 5 8 0.01 -0.45 0.00 0.00 0.00 0.01 0.29 0.16 0.00 6 6 -0.17 -0.02 0.00 0.00 0.00 0.10 0.22 -0.34 0.00 7 1 0.18 0.35 0.00 0.00 0.00 -0.70 0.28 -0.30 0.00 8 6 -0.17 0.02 0.00 0.00 0.00 -0.10 -0.22 -0.34 0.00 9 1 0.18 -0.35 0.00 0.00 0.00 0.70 -0.28 -0.31 0.00 7 8 9 A A A Frequencies -- 943.4975 1014.5087 1018.8758 Red. masses -- 3.3716 5.5096 5.6540 Frc consts -- 1.7684 3.3410 3.4582 IR Inten -- 105.1341 11.5185 8.7436 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.20 0.00 0.20 0.08 0.00 -0.01 -0.16 0.00 2 6 0.00 0.31 0.00 0.00 -0.19 0.00 0.49 0.00 0.00 3 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 4 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 5 8 -0.01 -0.20 0.00 -0.20 0.08 0.00 -0.02 0.16 0.00 6 6 0.06 0.04 0.00 0.35 -0.04 0.00 -0.23 0.01 0.00 7 1 0.35 0.35 0.00 0.49 0.12 0.00 -0.29 -0.03 0.00 8 6 -0.06 0.04 0.00 -0.34 -0.04 0.00 -0.24 -0.01 0.00 9 1 -0.35 0.35 0.00 -0.49 0.12 0.00 -0.30 0.03 0.00 10 11 12 A A A Frequencies -- 1130.7474 1153.3975 1204.0781 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9306 10.8206 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 2 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 3 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 0.71 0.00 4 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 -0.71 0.00 5 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 6 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 8 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 1212.9376 1312.9081 1471.5145 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7020 2.1016 9.0088 Atom AN X Y Z X Y Z X Y Z 1 8 0.18 0.02 0.00 -0.02 -0.03 0.00 0.05 -0.02 0.00 2 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 3 1 -0.08 0.00 -0.02 0.00 0.31 0.00 0.00 -0.67 0.00 4 1 -0.08 0.00 0.02 0.00 0.31 0.00 0.00 -0.67 0.00 5 8 0.18 -0.02 0.00 0.02 -0.03 0.00 -0.05 -0.02 0.00 6 6 -0.12 -0.01 0.00 0.08 0.06 0.00 0.06 0.04 0.00 7 1 -0.51 -0.42 0.00 -0.41 -0.47 0.00 -0.12 -0.17 0.00 8 6 -0.12 0.01 0.00 -0.08 0.06 0.00 -0.06 0.04 0.00 9 1 -0.51 0.42 0.00 0.41 -0.47 0.00 0.12 -0.17 0.00 16 17 18 A A A Frequencies -- 1580.4827 1710.9960 3015.4382 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6750 33.6422 103.5388 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 2 6 -0.09 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 3 1 0.57 0.00 -0.42 0.03 0.00 0.01 0.38 0.00 0.60 4 1 0.57 0.00 0.42 0.03 0.00 -0.01 0.38 0.00 -0.60 5 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 0.00 0.00 8 6 0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 -0.52 0.04 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 3051.9263 3302.3249 3327.8374 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1474 6.9933 7.2632 IR Inten -- 82.5823 1.6364 1.4178 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.05 -0.05 0.00 7 1 0.00 0.00 0.00 0.52 -0.48 0.00 -0.51 0.48 0.00 8 6 0.00 0.00 0.00 0.04 0.04 0.00 0.05 0.05 0.00 9 1 0.00 0.00 0.00 -0.52 -0.48 0.00 -0.51 -0.48 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 202.83606 210.57017 401.69814 X 0.00014 1.00000 -0.00001 Y 1.00000 -0.00014 -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): 8.89754 8.57074 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179861.0 (Joules/Mol) 42.98781 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.28 1044.70 1118.37 1278.08 (Kelvin) 1357.48 1459.65 1465.93 1626.89 1659.48 1732.40 1745.14 1888.98 2117.18 2273.96 2461.74 4338.54 4391.04 4751.30 4788.01 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 0.438191D-19 -19.358336 -44.574217 Total V=0 0.141877D+13 12.151913 27.980814 Vib (Bot) 0.389001D-31 -31.410049 -72.324310 Vib (Bot) 1 0.315206D+00 -0.501405 -1.154528 Vib (V=0) 0.125951D+01 0.100201 0.230721 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000173213 -0.000165714 0.000000692 2 6 -0.000693816 0.000008697 -0.000000005 3 1 0.000049809 -0.000000932 0.000032130 4 1 0.000049790 -0.000000244 -0.000032068 5 8 0.000183942 0.000159677 -0.000000813 6 6 0.000093457 -0.000018595 0.000001307 7 1 0.000019644 0.000048631 0.000000239 8 6 0.000106294 0.000016156 -0.000001254 9 1 0.000017667 -0.000047676 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693816 RMS 0.000152904 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367552 RMS 0.000102606 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 --- 0.20551 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38261 0.38530 0.39284 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D6 D3 D7 D8 D1 1 -0.36933 0.36932 -0.36917 -0.36917 0.36916 D2 D10 D4 D9 D5 1 0.36916 0.23244 -0.23242 0.18189 -0.18188 Angle between quadratic step and forces= 32.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035382 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70378 0.00013 0.00000 0.00044 0.00044 2.70421 R2 2.62204 0.00008 0.00000 -0.00001 -0.00001 2.62203 R3 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 R4 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 R5 2.70372 0.00014 0.00000 0.00049 0.00049 2.70421 R6 2.62208 0.00007 0.00000 -0.00005 -0.00005 2.62203 R7 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R8 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R9 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 A1 1.83683 0.00024 0.00000 0.00078 0.00078 1.83761 A2 1.91380 0.00008 0.00000 0.00004 0.00004 1.91384 A3 1.91381 0.00008 0.00000 0.00004 0.00004 1.91384 A4 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A5 1.92452 0.00005 0.00000 0.00101 0.00101 1.92553 A6 1.91383 0.00008 0.00000 0.00001 0.00001 1.91384 A7 1.91383 0.00008 0.00000 0.00002 0.00002 1.91384 A8 1.83684 0.00024 0.00000 0.00076 0.00076 1.83761 A9 2.03537 0.00008 0.00000 0.00038 0.00038 2.03575 A10 1.93375 -0.00006 0.00000 -0.00018 -0.00018 1.93357 A11 2.31407 -0.00002 0.00000 -0.00020 -0.00020 2.31386 A12 1.93377 -0.00006 0.00000 -0.00020 -0.00020 1.93357 A13 2.03539 0.00008 0.00000 0.00036 0.00036 2.03575 A14 2.31402 -0.00002 0.00000 -0.00016 -0.00016 2.31386 D1 2.08385 -0.00008 0.00000 -0.00066 -0.00066 2.08319 D2 -2.08390 0.00008 0.00000 0.00064 0.00064 -2.08326 D3 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D7 -2.08385 0.00008 0.00000 0.00066 0.00066 -2.08319 D8 2.08387 -0.00008 0.00000 -0.00061 -0.00061 2.08326 D9 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D10 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-6.514241D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.3875 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.0991 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4307 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.3875 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0783 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3286 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0783 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.2425 -DE/DX = 0.0002 ! ! A2 A(1,2,3) 109.6528 -DE/DX = 0.0001 ! ! A3 A(1,2,4) 109.653 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 107.922 -DE/DX = -0.0004 ! ! A5 A(3,2,4) 110.2669 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 109.6544 -DE/DX = 0.0001 ! ! A7 A(4,2,5) 109.6542 -DE/DX = 0.0001 ! ! A8 A(2,5,6) 105.2432 -DE/DX = 0.0002 ! ! A9 A(5,6,7) 116.6184 -DE/DX = 0.0001 ! ! A10 A(5,6,8) 110.7955 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 132.5862 -DE/DX = 0.0 ! ! A12 A(1,8,6) 110.7968 -DE/DX = -0.0001 ! ! A13 A(1,8,9) 116.6193 -DE/DX = 0.0001 ! ! A14 A(6,8,9) 132.5838 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 119.3959 -DE/DX = -0.0001 ! ! D2 D(8,1,2,4) -119.3985 -DE/DX = 0.0001 ! ! D3 D(8,1,2,5) -0.0014 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) 0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -179.9991 -DE/DX = 0.0 ! ! D6 D(1,2,5,6) 0.0007 -DE/DX = 0.0 ! ! D7 D(3,2,5,6) -119.3956 -DE/DX = 0.0001 ! ! D8 D(4,2,5,6) 119.3971 -DE/DX = -0.0001 ! ! D9 D(2,5,6,7) 179.9998 -DE/DX = 0.0 ! ! D10 D(2,5,6,8) 0.0002 -DE/DX = 0.0 ! ! D11 D(5,6,8,1) -0.0011 -DE/DX = 0.0 ! ! D12 D(5,6,8,9) -180.0003 -DE/DX = 0.0 ! ! D13 D(7,6,8,1) 179.9993 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C3H4O2|CT1515|12-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|O,-0.3134289064,1.1571081031,-0.00 00290573|C,-1.155744008,0.0005499834,0.0000154675|H,-1.7840626792,0.00 08801845,0.9018529764|H,-1.784101905,0.0008356553,-0.9017940095|O,-0.3 145213466,-1.1567684438,0.0000229828|C,0.9828556292,-0.6647403977,0.00 00003844|H,1.7764109935,-1.3947715332,0.0000047584|C,0.9834658959,0.66 38640144,-0.0000146273|H,1.7777233267,1.393134434,-0.0000288754||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.682e-010|RMSF=1.5 29e-004|ZeroPoint=0.0685054|Thermal=0.0721147|Dipole=0.2301126,-0.0001 106,0.0000063|DipoleDeriv=-1.0267541,0.3741155,0.0000041,-0.1539773,-0 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53,0.16548679,0.20560576,-0.00000023,-0.00000025,-0.00162543,-0.000000 05,0.00000003,0.00180560,0.00055929,0.00054609,-0.00019403,-0.00055932 ,-0.00054611,-0.00019397,0.00000023,0.00000032,0.00855488,0.00000009,- 0.00000024,-0.00125595,-0.00000002,0.,-0.00176672,0.00000332,0.0000038 0,-0.02319043,-0.00000332,-0.00000364,0.01786606||-0.00017321,0.000165 71,-0.00000069,0.00069382,-0.00000870,0.,-0.00004981,0.00000093,-0.000 03213,-0.00004979,0.00000024,0.00003207,-0.00018394,-0.00015968,0.0000 0081,-0.00009346,0.00001860,-0.00000131,-0.00001964,-0.00004863,-0.000 00024,-0.00010629,-0.00001616,0.00000125,-0.00001767,0.00004768,0.0000 0023|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:56:10 2017.