Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dienophileb3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.00553 0.67274 0.00004 H -1.73861 1.45001 0.00001 C -1.00552 -0.67274 0.00004 H -1.73861 -1.45001 0.00001 O 0.3076 1.16662 -0.0001 O 0.30761 -1.16662 -0.0001 C 1.18341 0. 0.0001 H 1.76092 0. -0.93315 H 1.76048 0. 0.93358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0684 estimate D2E/DX2 ! ! R2 R(1,3) 1.3455 estimate D2E/DX2 ! ! R3 R(1,5) 1.4029 estimate D2E/DX2 ! ! R4 R(3,4) 1.0684 estimate D2E/DX2 ! ! R5 R(3,6) 1.4029 estimate D2E/DX2 ! ! R6 R(5,7) 1.4588 estimate D2E/DX2 ! ! R7 R(6,7) 1.4588 estimate D2E/DX2 ! ! R8 R(7,8) 1.0975 estimate D2E/DX2 ! ! R9 R(7,9) 1.0975 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.676 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.712 estimate D2E/DX2 ! ! A3 A(3,1,5) 110.612 estimate D2E/DX2 ! ! A4 A(1,3,4) 136.6759 estimate D2E/DX2 ! ! A5 A(1,3,6) 110.6121 estimate D2E/DX2 ! ! A6 A(4,3,6) 112.712 estimate D2E/DX2 ! ! A7 A(1,5,7) 106.2841 estimate D2E/DX2 ! ! A8 A(3,6,7) 106.2841 estimate D2E/DX2 ! ! A9 A(5,7,6) 106.2077 estimate D2E/DX2 ! ! A10 A(5,7,8) 108.4096 estimate D2E/DX2 ! ! A11 A(5,7,9) 108.4093 estimate D2E/DX2 ! ! A12 A(6,7,8) 108.4097 estimate D2E/DX2 ! ! A13 A(6,7,9) 108.4093 estimate D2E/DX2 ! ! A14 A(8,7,9) 116.5259 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 179.9913 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -179.9912 estimate D2E/DX2 ! ! D4 D(5,1,3,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,7) 179.9947 estimate D2E/DX2 ! ! D6 D(3,1,5,7) -0.0117 estimate D2E/DX2 ! ! D7 D(1,3,6,7) 0.0117 estimate D2E/DX2 ! ! D8 D(4,3,6,7) -179.9949 estimate D2E/DX2 ! ! D9 D(1,5,7,6) 0.0183 estimate D2E/DX2 ! ! D10 D(1,5,7,8) 116.3372 estimate D2E/DX2 ! ! D11 D(1,5,7,9) -116.3001 estimate D2E/DX2 ! ! D12 D(3,6,7,5) -0.0183 estimate D2E/DX2 ! ! D13 D(3,6,7,8) -116.3371 estimate D2E/DX2 ! ! D14 D(3,6,7,9) 116.3001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005525 0.672736 0.000043 2 1 0 -1.738610 1.450012 0.000010 3 6 0 -1.005524 -0.672736 0.000043 4 1 0 -1.738610 -1.450013 0.000008 5 8 0 0.307604 1.166624 -0.000097 6 8 0 0.307605 -1.166624 -0.000097 7 6 0 1.183408 0.000000 0.000096 8 1 0 1.760917 0.000001 -0.933149 9 1 0 1.760481 0.000000 0.933577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068444 0.000000 3 C 1.345472 2.245768 0.000000 4 H 2.245769 2.900025 1.068445 0.000000 5 O 1.402937 2.065745 2.259989 3.321714 0.000000 6 O 2.259990 3.321713 1.402937 2.065746 2.333248 7 C 2.289978 3.262012 2.289978 3.262013 1.458782 8 H 2.996101 3.901283 2.996100 3.901283 2.084158 9 H 2.995805 3.900990 2.995804 3.900990 2.084133 6 7 8 9 6 O 0.000000 7 C 1.458781 0.000000 8 H 2.084158 1.097480 0.000000 9 H 2.084132 1.097452 1.866726 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 1.005527 -0.672733 0.000043 2 1 0 1.738615 -1.450006 0.000010 3 6 0 1.005522 0.672739 0.000043 4 1 0 1.738605 1.450019 0.000008 5 8 0 -0.307600 -1.166625 -0.000097 6 8 0 -0.307609 1.166623 -0.000097 7 6 0 -1.183408 -0.000004 0.000096 8 1 0 -1.760917 -0.000007 -0.933149 9 1 0 -1.760481 -0.000006 0.933577 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841345 8.3679999 4.3916223 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 175.3492923054 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.24D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.106621756 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17359 -19.17359 -10.29571 -10.23691 -10.23611 Alpha occ. eigenvalues -- -1.09069 -1.00136 -0.76508 -0.64610 -0.61210 Alpha occ. eigenvalues -- -0.53385 -0.50158 -0.44683 -0.43640 -0.38897 Alpha occ. eigenvalues -- -0.35568 -0.34930 -0.34074 -0.19198 Alpha virt. eigenvalues -- 0.03770 0.10288 0.11412 0.12118 0.14658 Alpha virt. eigenvalues -- 0.15792 0.16654 0.17928 0.32458 0.38305 Alpha virt. eigenvalues -- 0.48023 0.51543 0.52299 0.53605 0.58372 Alpha virt. eigenvalues -- 0.59644 0.62279 0.68289 0.73439 0.81361 Alpha virt. eigenvalues -- 0.82011 0.83613 0.87411 0.89747 0.96952 Alpha virt. eigenvalues -- 0.98997 1.02682 1.05115 1.06933 1.14510 Alpha virt. eigenvalues -- 1.20200 1.36135 1.39303 1.41133 1.45097 Alpha virt. eigenvalues -- 1.53336 1.57865 1.67361 1.71423 1.86905 Alpha virt. eigenvalues -- 1.90638 1.90907 1.93902 1.99414 2.03639 Alpha virt. eigenvalues -- 2.17797 2.17843 2.18707 2.21490 2.34543 Alpha virt. eigenvalues -- 2.38397 2.52190 2.52885 2.67731 2.70596 Alpha virt. eigenvalues -- 2.73196 2.82448 2.87580 3.08709 3.91602 Alpha virt. eigenvalues -- 3.97622 4.13497 4.29655 4.34970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821824 0.373792 0.621759 -0.039740 0.246110 -0.041505 2 H 0.373792 0.528713 -0.039741 0.000581 -0.037292 0.002622 3 C 0.621759 -0.039741 4.821826 0.373791 -0.041505 0.246110 4 H -0.039740 0.000581 0.373791 0.528713 0.002622 -0.037292 5 O 0.246110 -0.037292 -0.041505 0.002622 8.188030 -0.038946 6 O -0.041505 0.002622 0.246110 -0.037292 -0.038946 8.188030 7 C -0.055737 0.006292 -0.055737 0.006292 0.253334 0.253334 8 H 0.005023 -0.000176 0.005023 -0.000176 -0.041515 -0.041515 9 H 0.005026 -0.000176 0.005026 -0.000176 -0.041536 -0.041536 7 8 9 1 C -0.055737 0.005023 0.005026 2 H 0.006292 -0.000176 -0.000176 3 C -0.055737 0.005023 0.005026 4 H 0.006292 -0.000176 -0.000176 5 O 0.253334 -0.041515 -0.041536 6 O 0.253334 -0.041515 -0.041536 7 C 4.663817 0.360195 0.360179 8 H 0.360195 0.617705 -0.061023 9 H 0.360179 -0.061023 0.617773 Mulliken charges: 1 1 C 0.063448 2 H 0.165386 3 C 0.063448 4 H 0.165386 5 O -0.489301 6 O -0.489301 7 C 0.208032 8 H 0.156458 9 H 0.156445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228834 3 C 0.228833 5 O -0.489301 6 O -0.489301 7 C 0.520935 Electronic spatial extent (au): = 302.8033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4469 Y= 0.0000 Z= 0.0003 Tot= 0.4469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0978 YY= -30.8908 ZZ= -29.3173 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6708 YY= -3.1221 ZZ= -1.5487 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4901 YYY= 0.0001 ZZZ= -0.0007 XYY= 6.8260 XXY= -0.0001 XXZ= -0.0010 XZZ= -3.9335 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4044 YYYY= -158.7210 ZZZZ= -33.6618 XXXY= -0.0001 XXXZ= 0.0025 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.0006 ZZZY= 0.0000 XXYY= -47.7137 XXZZ= -36.4940 YYZZ= -32.9696 XXYZ= 0.0000 YYXZ= -0.0005 ZZXY= 0.0000 N-N= 1.753492923054D+02 E-N=-9.757018486334D+02 KE= 2.646216716805D+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 0.019665593 -0.017632372 -0.000004165 2 1 -0.009917074 0.000433034 0.000002448 3 6 0.019664256 0.017631380 -0.000004245 4 1 -0.009916289 -0.000432338 0.000002505 5 8 0.002191257 -0.012619491 0.000002615 6 8 0.002191016 0.012619586 0.000002517 7 6 -0.034903199 0.000000236 -0.000024097 8 1 0.005504311 -0.000000066 0.005664772 9 1 0.005520129 0.000000031 -0.005642351 ------------------------------------------------------------------- Cartesian Forces: Max 0.034903199 RMS 0.010993730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020391600 RMS 0.006514205 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 0.02021 0.02411 0.02642 0.07756 Eigenvalues --- 0.10079 0.11298 0.11672 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33962 0.33966 0.35156 Eigenvalues --- 0.36238 0.37427 0.37428 0.42869 0.44641 Eigenvalues --- 0.53533 RFO step: Lambda=-5.42361048D-03 EMin= 1.06106006D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02518300 RMS(Int)= 0.00068368 Iteration 2 RMS(Cart)= 0.00064397 RMS(Int)= 0.00023525 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01907 0.00712 0.00000 0.01875 0.01875 2.03782 R2 2.54257 -0.02039 0.00000 -0.03624 -0.03641 2.50616 R3 2.65117 -0.01025 0.00000 -0.02251 -0.02257 2.62860 R4 2.01907 0.00712 0.00000 0.01875 0.01875 2.03782 R5 2.65117 -0.01025 0.00000 -0.02251 -0.02257 2.62860 R6 2.75670 -0.01471 0.00000 -0.03885 -0.03871 2.71799 R7 2.75670 -0.01471 0.00000 -0.03885 -0.03871 2.71799 R8 2.07394 -0.00192 0.00000 -0.00557 -0.00557 2.06837 R9 2.07388 -0.00190 0.00000 -0.00550 -0.00550 2.06839 A1 2.38545 -0.00816 0.00000 -0.04587 -0.04581 2.33964 A2 1.96720 0.00581 0.00000 0.03856 0.03862 2.00582 A3 1.93054 0.00235 0.00000 0.00732 0.00719 1.93773 A4 2.38544 -0.00816 0.00000 -0.04587 -0.04581 2.33964 A5 1.93055 0.00235 0.00000 0.00732 0.00719 1.93773 A6 1.96720 0.00581 0.00000 0.03856 0.03862 2.00582 A7 1.85501 -0.00464 0.00000 -0.02133 -0.02109 1.83392 A8 1.85501 -0.00464 0.00000 -0.02133 -0.02109 1.83392 A9 1.85367 0.00458 0.00000 0.02802 0.02780 1.88147 A10 1.89210 0.00103 0.00000 0.01400 0.01343 1.90553 A11 1.89210 0.00103 0.00000 0.01400 0.01344 1.90553 A12 1.89211 0.00103 0.00000 0.01399 0.01343 1.90553 A13 1.89210 0.00103 0.00000 0.01400 0.01344 1.90553 A14 2.03376 -0.00759 0.00000 -0.07512 -0.07509 1.95867 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D3 -3.14144 0.00000 0.00000 -0.00007 -0.00007 -3.14151 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14150 0.00000 0.00000 -0.00005 -0.00006 3.14144 D6 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D7 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D8 -3.14150 0.00000 0.00000 0.00006 0.00006 -3.14145 D9 0.00032 0.00000 0.00000 0.00002 0.00002 0.00033 D10 2.03047 0.00405 0.00000 0.03755 0.03789 2.06836 D11 -2.02982 -0.00405 0.00000 -0.03754 -0.03787 -2.06769 D12 -0.00032 0.00000 0.00000 -0.00002 -0.00002 -0.00033 D13 -2.03047 -0.00405 0.00000 -0.03755 -0.03789 -2.06836 D14 2.02982 0.00405 0.00000 0.03753 0.03787 2.06769 Item Value Threshold Converged? Maximum Force 0.020392 0.000450 NO RMS Force 0.006514 0.000300 NO Maximum Displacement 0.070151 0.001800 NO RMS Displacement 0.025535 0.001200 NO Predicted change in Energy=-2.793723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985893 0.663101 0.000019 2 1 0 -1.760934 1.412890 0.000039 3 6 0 -0.985893 -0.663102 0.000019 4 1 0 -1.760934 -1.412891 0.000037 5 8 0 0.312502 1.162133 -0.000117 6 8 0 0.312502 -1.162133 -0.000118 7 6 0 1.159940 0.000000 0.000086 8 1 0 1.770442 0.000001 -0.908370 9 1 0 1.770014 0.000000 0.908840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078366 0.000000 3 C 1.326203 2.215950 0.000000 4 H 2.215949 2.825781 1.078366 0.000000 5 O 1.390993 2.088544 2.239935 3.306037 0.000000 6 O 2.239935 3.306037 1.390993 2.088544 2.324265 7 C 2.245952 3.244651 2.245952 3.244652 1.438299 8 H 2.976954 3.910509 2.976954 3.910509 2.073901 9 H 2.976690 3.910214 2.976690 3.910215 2.073909 6 7 8 9 6 O 0.000000 7 C 1.438299 0.000000 8 H 2.073901 1.094535 0.000000 9 H 2.073909 1.094543 1.817210 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989775 -0.663102 0.000034 2 1 0 1.764816 -1.412892 0.000054 3 6 0 0.989776 0.663101 0.000034 4 1 0 1.764818 1.412889 0.000053 5 8 0 -0.308620 -1.162133 -0.000102 6 8 0 -0.308618 1.162133 -0.000102 7 6 0 -1.156057 0.000001 0.000102 8 1 0 -1.766559 0.000001 -0.908354 9 1 0 -1.766132 0.000002 0.908856 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8932944 8.5016751 4.4746172 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 177.0005785909 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dienophileb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.109878902 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.002491044 0.006108193 -0.000000676 2 1 -0.002037372 -0.002194669 0.000000813 3 6 0.002491055 -0.006108071 -0.000000763 4 1 -0.002037345 0.002194659 0.000000863 5 8 0.000680132 -0.005547332 -0.000000014 6 8 0.000680200 0.005547191 -0.000000032 7 6 -0.008760524 0.000000055 -0.000003854 8 1 0.003246505 -0.000000020 -0.000232186 9 1 0.003246304 -0.000000005 0.000235849 ------------------------------------------------------------------- Cartesian Forces: Max 0.008760524 RMS 0.003135035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003639218 RMS 0.001560584 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 4.9433D-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 0.02376 0.02620 0.07373 Eigenvalues --- 0.08607 0.11608 0.11962 0.14020 0.16000 Eigenvalues --- 0.22521 0.24576 0.33158 0.33964 0.34722 Eigenvalues --- 0.36257 0.37427 0.37984 0.42850 0.44596 Eigenvalues --- 0.56953 RFO step: Lambda=-3.94336314D-04 EMin= 1.05598666D-02 Quartic linear search produced a step of 0.22514. Iteration 1 RMS(Cart)= 0.01310781 RMS(Int)= 0.00016274 Iteration 2 RMS(Cart)= 0.00014596 RMS(Int)= 0.00006716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03782 -0.00006 0.00422 -0.00323 0.00099 2.03881 R2 2.50616 0.00119 -0.00820 0.00910 0.00086 2.50702 R3 2.62860 -0.00140 -0.00508 0.00014 -0.00496 2.62364 R4 2.03782 -0.00006 0.00422 -0.00323 0.00099 2.03881 R5 2.62860 -0.00140 -0.00508 0.00014 -0.00496 2.62364 R6 2.71799 -0.00295 -0.00871 -0.00436 -0.01303 2.70496 R7 2.71799 -0.00295 -0.00871 -0.00436 -0.01303 2.70496 R8 2.06837 0.00200 -0.00125 0.00812 0.00687 2.07524 R9 2.06839 0.00201 -0.00124 0.00812 0.00688 2.07526 A1 2.33964 -0.00246 -0.01031 -0.01322 -0.02352 2.31612 A2 2.00582 0.00364 0.00869 0.01887 0.02758 2.03340 A3 1.93773 -0.00118 0.00162 -0.00565 -0.00407 1.93367 A4 2.33964 -0.00246 -0.01031 -0.01322 -0.02352 2.31612 A5 1.93773 -0.00118 0.00162 -0.00565 -0.00407 1.93367 A6 2.00582 0.00364 0.00870 0.01887 0.02758 2.03340 A7 1.83392 0.00143 -0.00475 0.00924 0.00456 1.83848 A8 1.83392 0.00143 -0.00475 0.00923 0.00456 1.83848 A9 1.88147 -0.00051 0.00626 -0.00717 -0.00098 1.88049 A10 1.90553 0.00078 0.00302 0.00591 0.00877 1.91431 A11 1.90553 0.00078 0.00302 0.00590 0.00877 1.91430 A12 1.90553 0.00078 0.00302 0.00591 0.00877 1.91430 A13 1.90553 0.00078 0.00302 0.00590 0.00877 1.91430 A14 1.95867 -0.00255 -0.01691 -0.01620 -0.03308 1.92559 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14151 0.00000 0.00002 0.00000 0.00002 3.14153 D3 -3.14151 0.00000 -0.00002 0.00000 -0.00002 -3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14144 0.00000 -0.00001 -0.00003 -0.00004 3.14141 D6 -0.00021 0.00000 0.00000 -0.00003 -0.00003 -0.00024 D7 0.00021 0.00000 0.00000 0.00003 0.00003 0.00024 D8 -3.14145 0.00000 0.00001 0.00003 0.00004 -3.14141 D9 0.00033 0.00000 0.00000 0.00004 0.00004 0.00038 D10 2.06836 0.00108 0.00853 0.00629 0.01492 2.08328 D11 -2.06769 -0.00107 -0.00853 -0.00619 -0.01482 -2.08251 D12 -0.00033 0.00000 0.00000 -0.00004 -0.00004 -0.00038 D13 -2.06836 -0.00108 -0.00853 -0.00629 -0.01492 -2.08328 D14 2.06769 0.00107 0.00853 0.00619 0.01482 2.08251 Item Value Threshold Converged? Maximum Force 0.003639 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.033731 0.001800 NO RMS Displacement 0.013120 0.001200 NO Predicted change in Energy=-3.270510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984312 0.663328 0.000013 2 1 0 -1.777156 1.395041 0.000063 3 6 0 -0.984312 -0.663329 0.000013 4 1 0 -1.777155 -1.395041 0.000061 5 8 0 0.313647 1.156145 -0.000148 6 8 0 0.313648 -1.156145 -0.000149 7 6 0 1.157590 0.000000 0.000076 8 1 0 1.785138 0.000001 -0.901122 9 1 0 1.784657 0.000000 0.901626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078890 0.000000 3 C 1.326657 2.205785 0.000000 4 H 2.205785 2.790082 1.078890 0.000000 5 O 1.388369 2.104407 2.234991 3.298486 0.000000 6 O 2.234991 3.298486 1.388369 2.104407 2.312291 7 C 2.242264 3.249441 2.242263 3.249441 1.431401 8 H 2.986955 3.930421 2.986955 3.930420 2.076947 9 H 2.986654 3.930072 2.986653 3.930072 2.076954 6 7 8 9 6 O 0.000000 7 C 1.431401 0.000000 8 H 2.076947 1.098169 0.000000 9 H 2.076954 1.098183 1.802748 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988724 -0.663328 0.000043 2 1 0 1.781568 -1.395040 0.000092 3 6 0 0.988723 0.663329 0.000043 4 1 0 1.781566 1.395042 0.000091 5 8 0 -0.309235 -1.156146 -0.000118 6 8 0 -0.309237 1.156145 -0.000119 7 6 0 -1.153178 -0.000001 0.000106 8 1 0 -1.780726 -0.000001 -0.901092 9 1 0 -1.780246 -0.000001 0.901656 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8812768 8.5831408 4.4918999 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 177.3277390097 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.19D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dienophileb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.110210969 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000327362 0.002679745 0.000000598 2 1 0.000232071 -0.000450627 0.000000060 3 6 0.000327374 -0.002679719 0.000000552 4 1 0.000232014 0.000450573 0.000000085 5 8 -0.000064559 -0.000029706 -0.000001552 6 8 -0.000064598 0.000029703 -0.000001551 7 6 -0.001509980 0.000000015 0.000001412 8 1 0.000260351 0.000000011 -0.000493341 9 1 0.000259965 0.000000004 0.000493736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679745 RMS 0.000816558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006176 RMS 0.000437713 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= -3.32D-04 DEPred=-3.27D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 8.3136D-01 2.2199D-01 Trust test= 1.02D+00 RLast= 7.40D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02034 0.02357 0.02607 0.07285 Eigenvalues --- 0.08699 0.11652 0.12009 0.13532 0.16000 Eigenvalues --- 0.22526 0.25268 0.32202 0.33964 0.34737 Eigenvalues --- 0.36247 0.37427 0.38070 0.42830 0.44221 Eigenvalues --- 0.58457 RFO step: Lambda=-1.70132169D-05 EMin= 1.05506602D-02 Quartic linear search produced a step of 0.04710. Iteration 1 RMS(Cart)= 0.00114340 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03764 R2 2.50702 0.00201 0.00004 0.00364 0.00368 2.51070 R3 2.62364 -0.00060 -0.00023 -0.00134 -0.00158 2.62206 R4 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03764 R5 2.62364 -0.00060 -0.00023 -0.00134 -0.00158 2.62206 R6 2.70496 -0.00014 -0.00061 -0.00060 -0.00121 2.70375 R7 2.70496 -0.00014 -0.00061 -0.00060 -0.00121 2.70375 R8 2.07524 0.00055 0.00032 0.00149 0.00181 2.07705 R9 2.07526 0.00055 0.00032 0.00149 0.00181 2.07708 A1 2.31612 -0.00013 -0.00111 -0.00097 -0.00207 2.31404 A2 2.03340 0.00023 0.00130 0.00069 0.00199 2.03538 A3 1.93367 -0.00010 -0.00019 0.00028 0.00009 1.93376 A4 2.31612 -0.00013 -0.00111 -0.00097 -0.00207 2.31404 A5 1.93367 -0.00010 -0.00019 0.00028 0.00009 1.93376 A6 2.03340 0.00023 0.00130 0.00069 0.00199 2.03538 A7 1.83848 -0.00030 0.00021 -0.00186 -0.00164 1.83683 A8 1.83848 -0.00030 0.00021 -0.00186 -0.00164 1.83683 A9 1.88049 0.00081 -0.00005 0.00316 0.00311 1.88360 A10 1.91431 -0.00022 0.00041 -0.00090 -0.00049 1.91382 A11 1.91430 -0.00022 0.00041 -0.00089 -0.00048 1.91382 A12 1.91430 -0.00022 0.00041 -0.00090 -0.00049 1.91382 A13 1.91430 -0.00022 0.00041 -0.00089 -0.00048 1.91382 A14 1.92559 0.00008 -0.00156 0.00048 -0.00108 1.92451 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D3 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14141 0.00000 0.00000 -0.00002 -0.00003 3.14138 D6 -0.00024 0.00000 0.00000 -0.00003 -0.00003 -0.00027 D7 0.00024 0.00000 0.00000 0.00003 0.00003 0.00027 D8 -3.14141 0.00000 0.00000 0.00003 0.00003 -3.14138 D9 0.00038 0.00000 0.00000 0.00005 0.00005 0.00043 D10 2.08328 0.00009 0.00070 0.00032 0.00102 2.08430 D11 -2.08251 -0.00009 -0.00070 -0.00023 -0.00093 -2.08344 D12 -0.00038 0.00000 0.00000 -0.00005 -0.00005 -0.00043 D13 -2.08328 -0.00009 -0.00070 -0.00032 -0.00102 -2.08430 D14 2.08251 0.00009 0.00070 0.00023 0.00093 2.08344 Item Value Threshold Converged? Maximum Force 0.002006 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.003422 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-9.189060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983123 0.664303 0.000016 2 1 0 -1.777029 1.393953 0.000079 3 6 0 -0.983123 -0.664303 0.000015 4 1 0 -1.777028 -1.393954 0.000078 5 8 0 0.314014 1.156939 -0.000177 6 8 0 0.314014 -1.156938 -0.000178 7 6 0 1.155779 0.000000 0.000073 8 1 0 1.784384 0.000001 -0.901558 9 1 0 1.783859 0.000000 0.902087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078275 0.000000 3 C 1.328606 2.206061 0.000000 4 H 2.206061 2.787907 1.078275 0.000000 5 O 1.387535 2.104432 2.235953 3.298410 0.000000 6 O 2.235953 3.298410 1.387535 2.104432 2.313877 7 C 2.239687 3.247224 2.239687 3.247224 1.430760 8 H 2.985503 3.929340 2.985503 3.929340 2.076772 9 H 2.985166 3.928949 2.985166 3.928949 2.076784 6 7 8 9 6 O 0.000000 7 C 1.430760 0.000000 8 H 2.076772 1.099128 0.000000 9 H 2.076784 1.099142 1.803645 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987744 -0.664303 0.000056 2 1 0 1.781649 -1.393954 0.000119 3 6 0 0.987744 0.664303 0.000056 4 1 0 1.781650 1.393953 0.000118 5 8 0 -0.309393 -1.156938 -0.000137 6 8 0 -0.309392 1.156939 -0.000138 7 6 0 -1.151158 0.000000 0.000113 8 1 0 -1.779763 0.000000 -0.901518 9 1 0 -1.779237 0.000001 0.902127 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975509 8.5707305 4.4927817 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 177.3465151718 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dienophileb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218582 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 -0.000099569 0.000015378 0.000000769 2 1 -0.000019122 -0.000047750 0.000000057 3 6 -0.000099546 -0.000015355 0.000000743 4 1 -0.000019124 0.000047748 0.000000069 5 8 -0.000179751 -0.000162607 -0.000001416 6 8 -0.000179729 0.000162592 -0.000001415 7 6 0.000697904 0.000000004 -0.000000234 8 1 -0.000050290 -0.000000005 -0.000031101 9 1 -0.000050772 -0.000000006 0.000032529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697904 RMS 0.000153633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369026 RMS 0.000102996 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= -7.61D-06 DEPred=-9.19D-06 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-03 DXNew= 8.3136D-01 2.4787D-02 Trust test= 8.28D-01 RLast= 8.26D-03 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01054 0.02035 0.02355 0.02606 0.07264 Eigenvalues --- 0.09035 0.11676 0.12032 0.12646 0.16000 Eigenvalues --- 0.22527 0.28229 0.33683 0.33964 0.35207 Eigenvalues --- 0.36252 0.37427 0.37625 0.42832 0.45222 Eigenvalues --- 0.57581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.93650407D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85457 0.14543 Iteration 1 RMS(Cart)= 0.00036384 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 2.03764 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R2 2.51070 -0.00014 -0.00054 0.00037 -0.00017 2.51053 R3 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R4 2.03764 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R5 2.62206 0.00007 0.00023 -0.00017 0.00006 2.62212 R6 2.70375 0.00013 0.00018 0.00016 0.00034 2.70408 R7 2.70375 0.00013 0.00018 0.00016 0.00034 2.70408 R8 2.07705 0.00000 -0.00026 0.00027 0.00000 2.07705 R9 2.07708 0.00000 -0.00026 0.00027 0.00000 2.07708 A1 2.31404 -0.00002 0.00030 -0.00040 -0.00010 2.31395 A2 2.03538 0.00008 -0.00029 0.00062 0.00033 2.03572 A3 1.93376 -0.00006 -0.00001 -0.00022 -0.00024 1.93352 A4 2.31404 -0.00002 0.00030 -0.00040 -0.00010 2.31395 A5 1.93376 -0.00006 -0.00001 -0.00022 -0.00024 1.93352 A6 2.03538 0.00008 -0.00029 0.00062 0.00033 2.03572 A7 1.83683 0.00024 0.00024 0.00058 0.00082 1.83765 A8 1.83683 0.00024 0.00024 0.00058 0.00082 1.83765 A9 1.88360 -0.00037 -0.00045 -0.00070 -0.00116 1.88244 A10 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A11 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A12 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A13 1.91382 0.00008 0.00007 0.00000 0.00007 1.91389 A14 1.92451 0.00005 0.00016 0.00066 0.00082 1.92534 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 D3 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14138 0.00000 0.00000 -0.00003 -0.00002 3.14135 D6 -0.00027 0.00000 0.00000 -0.00004 -0.00003 -0.00030 D7 0.00027 0.00000 0.00000 0.00004 0.00003 0.00030 D8 -3.14138 0.00000 0.00000 0.00003 0.00002 -3.14135 D9 0.00043 0.00000 -0.00001 0.00006 0.00005 0.00048 D10 2.08430 -0.00008 -0.00015 -0.00035 -0.00050 2.08380 D11 -2.08344 0.00008 0.00014 0.00047 0.00061 -2.08283 D12 -0.00043 0.00000 0.00001 -0.00006 -0.00005 -0.00048 D13 -2.08430 0.00008 0.00015 0.00035 0.00050 -2.08380 D14 2.08344 -0.00008 -0.00014 -0.00047 -0.00061 2.08283 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.391807D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3875 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.585 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.6189 -DE/DX = 0.0001 ! ! A3 A(3,1,5) 110.7961 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.585 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.7961 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 116.6189 -DE/DX = 0.0001 ! ! A7 A(1,5,7) 105.2427 -DE/DX = 0.0002 ! ! A8 A(3,6,7) 105.2428 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.9222 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.6536 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.6537 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6536 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6537 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2665 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 179.996 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.996 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 179.9877 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -0.0156 -DE/DX = 0.0 ! ! D7 D(1,3,6,7) 0.0156 -DE/DX = 0.0 ! ! D8 D(4,3,6,7) -179.9877 -DE/DX = 0.0 ! ! D9 D(1,5,7,6) 0.0248 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 119.4217 -DE/DX = -0.0001 ! ! D11 D(1,5,7,9) -119.3723 -DE/DX = 0.0001 ! ! D12 D(3,6,7,5) -0.0248 -DE/DX = 0.0 ! ! D13 D(3,6,7,8) -119.4217 -DE/DX = 0.0001 ! ! D14 D(3,6,7,9) 119.3723 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983123 0.664303 0.000016 2 1 0 -1.777029 1.393953 0.000079 3 6 0 -0.983123 -0.664303 0.000015 4 1 0 -1.777028 -1.393954 0.000078 5 8 0 0.314014 1.156939 -0.000177 6 8 0 0.314014 -1.156938 -0.000178 7 6 0 1.155779 0.000000 0.000073 8 1 0 1.784384 0.000001 -0.901558 9 1 0 1.783859 0.000000 0.902087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078275 0.000000 3 C 1.328606 2.206061 0.000000 4 H 2.206061 2.787907 1.078275 0.000000 5 O 1.387535 2.104432 2.235953 3.298410 0.000000 6 O 2.235953 3.298410 1.387535 2.104432 2.313877 7 C 2.239687 3.247224 2.239687 3.247224 1.430760 8 H 2.985503 3.929340 2.985503 3.929340 2.076772 9 H 2.985166 3.928949 2.985166 3.928949 2.076784 6 7 8 9 6 O 0.000000 7 C 1.430760 0.000000 8 H 2.076772 1.099128 0.000000 9 H 2.076784 1.099142 1.803645 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987744 -0.664303 0.000056 2 1 0 1.781649 -1.393954 0.000119 3 6 0 0.987744 0.664303 0.000056 4 1 0 1.781650 1.393953 0.000118 5 8 0 -0.309393 -1.156938 -0.000137 6 8 0 -0.309392 1.156939 -0.000138 7 6 0 -1.151158 0.000000 0.000113 8 1 0 -1.779763 0.000000 -0.901518 9 1 0 -1.779237 0.000001 0.902127 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975509 8.5707305 4.4927817 ********************************************************************** 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 0.11206 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 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815481 0.372818 0.635540 -0.041709 0.249932 -0.044222 2 H 0.372818 0.529374 -0.041709 0.000813 -0.034933 0.002725 3 C 0.635540 -0.041709 4.815481 0.372818 -0.044222 0.249932 4 H -0.041709 0.000813 0.372818 0.529374 0.002725 -0.034933 5 O 0.249932 -0.034933 -0.044222 0.002725 8.165641 -0.040068 6 O -0.044222 0.002725 0.249932 -0.034933 -0.040068 8.165641 7 C -0.059905 0.006326 -0.059905 0.006326 0.263303 0.263303 8 H 0.005252 -0.000162 0.005252 -0.000162 -0.042476 -0.042476 9 H 0.005256 -0.000162 0.005256 -0.000162 -0.042507 -0.042507 7 8 9 1 C -0.059905 0.005252 0.005256 2 H 0.006326 -0.000162 -0.000162 3 C -0.059905 0.005252 0.005256 4 H 0.006326 -0.000162 -0.000162 5 O 0.263303 -0.042476 -0.042507 6 O 0.263303 -0.042476 -0.042507 7 C 4.648231 0.362038 0.362011 8 H 0.362038 0.638859 -0.072934 9 H 0.362011 -0.072934 0.638977 Mulliken charges: 1 1 C 0.061558 2 H 0.164910 3 C 0.061558 4 H 0.164910 5 O -0.477395 6 O -0.477395 7 C 0.208272 8 H 0.146809 9 H 0.146773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226468 3 C 0.226468 5 O -0.477395 6 O -0.477395 7 C 0.501855 Electronic spatial extent (au): = 298.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0005 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= 0.0000 ZZZ= -0.0013 XYY= 6.3306 XXY= 0.0000 XXZ= -0.0006 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5166 YYYY= -155.9855 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= 0.0038 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0010 ZZZY= 0.0000 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773465151718D+02 E-N=-9.797046518481D+02 KE= 2.647843088427D+02 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RB3LYP|6-31G(d)|C3H4O2|DK1814|02-F eb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.9831228646,0.6643028077,0.0000 159043|H,-1.7770288295,1.393952958,0.0000787701|C,-0.983122586,-0.6643 032774,0.0000154885|H,-1.7770282282,-1.3939537621,0.000077503|O,0.3140 135075,1.1569386173,-0.0001770608|O,0.3140139909,-1.15693846,-0.000177 8936|C,1.1557787585,0.0000002534,0.0000727249|H,1.7843837301,0.0000007 492,-0.9015580716|H,1.7838585213,0.0000001138,0.902086635||Version=EM6 4W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.821e-009|RMSF=1.536e-00 4|Dipole=-0.2301202,-0.0000003,0.000203|Quadrupole=3.4956537,-2.296288 4,-1.1993654,0.0000015,-0.0001966,-0.0000001|PG=C01 [X(C3H4O2)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 12:55:55 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dienophileb3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9831228646,0.6643028077,0.0000159043 H,0,-1.7770288295,1.393952958,0.0000787701 C,0,-0.983122586,-0.6643032774,0.0000154885 H,0,-1.7770282282,-1.3939537621,0.000077503 O,0,0.3140135075,1.1569386173,-0.0001770608 O,0,0.3140139909,-1.15693846,-0.0001778936 C,0,1.1557787585,0.0000002534,0.0000727249 H,0,1.7843837301,0.0000007492,-0.9015580716 H,0,1.7838585213,0.0000001138,0.902086635 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3286 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4308 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.585 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.6189 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 110.7961 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.585 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 110.7961 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 116.6189 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 105.2427 calculate D2E/DX2 analytically ! ! A8 A(3,6,7) 105.2428 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.9222 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.6536 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.6537 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.6536 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.6537 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.2665 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 179.996 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.996 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 179.9877 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) -0.0156 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,7) 0.0156 calculate D2E/DX2 analytically ! ! D8 D(4,3,6,7) -179.9877 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,6) 0.0248 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 119.4217 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -119.3723 calculate D2E/DX2 analytically ! ! D12 D(3,6,7,5) -0.0248 calculate D2E/DX2 analytically ! ! D13 D(3,6,7,8) -119.4217 calculate D2E/DX2 analytically ! ! D14 D(3,6,7,9) 119.3723 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 -0.983123 0.664303 0.000016 2 1 0 -1.777029 1.393953 0.000079 3 6 0 -0.983123 -0.664303 0.000015 4 1 0 -1.777028 -1.393954 0.000078 5 8 0 0.314014 1.156939 -0.000177 6 8 0 0.314014 -1.156938 -0.000178 7 6 0 1.155779 0.000000 0.000073 8 1 0 1.784384 0.000001 -0.901558 9 1 0 1.783859 0.000000 0.902087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078275 0.000000 3 C 1.328606 2.206061 0.000000 4 H 2.206061 2.787907 1.078275 0.000000 5 O 1.387535 2.104432 2.235953 3.298410 0.000000 6 O 2.235953 3.298410 1.387535 2.104432 2.313877 7 C 2.239687 3.247224 2.239687 3.247224 1.430760 8 H 2.985503 3.929340 2.985503 3.929340 2.076772 9 H 2.985166 3.928949 2.985166 3.928949 2.076784 6 7 8 9 6 O 0.000000 7 C 1.430760 0.000000 8 H 2.076772 1.099128 0.000000 9 H 2.076784 1.099142 1.803645 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987744 -0.664303 0.000056 2 1 0 1.781649 -1.393954 0.000119 3 6 0 0.987744 0.664303 0.000056 4 1 0 1.781650 1.393953 0.000118 5 8 0 -0.309393 -1.156938 -0.000137 6 8 0 -0.309392 1.156939 -0.000138 7 6 0 -1.151158 0.000000 0.000113 8 1 0 -1.779763 0.000000 -0.901518 9 1 0 -1.779237 0.000001 0.902127 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975509 8.5707305 4.4927817 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 177.3465151718 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2dienophileb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.110218582 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 23 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 3.70D-10 3.87D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 2.75D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 4.00D-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 0.11206 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 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54794 2.55006 2.67393 2.73093 Alpha virt. eigenvalues -- 2.73604 2.85794 2.90601 3.10439 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815481 0.372818 0.635540 -0.041709 0.249932 -0.044222 2 H 0.372818 0.529374 -0.041709 0.000813 -0.034933 0.002725 3 C 0.635540 -0.041709 4.815481 0.372818 -0.044222 0.249932 4 H -0.041709 0.000813 0.372818 0.529374 0.002725 -0.034933 5 O 0.249932 -0.034933 -0.044222 0.002725 8.165641 -0.040068 6 O -0.044222 0.002725 0.249932 -0.034933 -0.040068 8.165641 7 C -0.059905 0.006326 -0.059905 0.006326 0.263303 0.263303 8 H 0.005252 -0.000162 0.005252 -0.000162 -0.042476 -0.042476 9 H 0.005256 -0.000162 0.005256 -0.000162 -0.042507 -0.042507 7 8 9 1 C -0.059905 0.005252 0.005256 2 H 0.006326 -0.000162 -0.000162 3 C -0.059905 0.005252 0.005256 4 H 0.006326 -0.000162 -0.000162 5 O 0.263303 -0.042476 -0.042507 6 O 0.263303 -0.042476 -0.042507 7 C 4.648231 0.362038 0.362011 8 H 0.362038 0.638859 -0.072934 9 H 0.362011 -0.072934 0.638977 Mulliken charges: 1 1 C 0.061558 2 H 0.164910 3 C 0.061558 4 H 0.164910 5 O -0.477395 6 O -0.477395 7 C 0.208272 8 H 0.146809 9 H 0.146773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226468 3 C 0.226468 5 O -0.477395 6 O -0.477395 7 C 0.501855 APT charges: 1 1 C 0.240977 2 H 0.082679 3 C 0.240977 4 H 0.082679 5 O -0.631731 6 O -0.631732 7 C 0.778159 8 H -0.080966 9 H -0.081043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323656 3 C 0.323656 5 O -0.631731 6 O -0.631732 7 C 0.616151 Electronic spatial extent (au): = 298.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0005 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5826 YYY= 0.0000 ZZZ= -0.0013 XYY= 6.3306 XXY= 0.0000 XXZ= -0.0006 XZZ= -3.4844 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5166 YYYY= -155.9855 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= 0.0038 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0010 ZZZY= 0.0000 XXYY= -47.2363 XXZZ= -36.6948 YYZZ= -32.2129 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773465151718D+02 E-N=-9.797046520792D+02 KE= 2.647843089717D+02 Exact polarizability: 40.348 0.000 37.588 0.000 0.000 21.920 Approx polarizability: 51.772 0.000 68.671 0.001 0.000 30.047 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -110.4778 -15.4226 -1.4820 -0.0007 0.0000 0.0011 Low frequencies --- 10.4638 514.6155 712.5990 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548199 3.9425983 24.0020284 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 -- -110.4640 514.6155 712.5990 Red. masses -- 2.7311 4.6902 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3512 0.0000 55.1216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 -0.09 2 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 0.70 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 -0.09 4 1 0.00 0.00 0.20 0.00 0.00 -0.58 0.00 0.00 0.70 5 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.02 6 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.02 7 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.02 8 1 -0.40 0.00 0.48 0.00 0.08 0.00 0.02 0.00 0.01 9 1 0.40 0.00 0.48 0.00 -0.08 0.00 -0.02 0.00 0.01 4 5 6 A A A Frequencies -- 726.1043 777.3026 888.3140 Red. masses -- 8.1049 1.2511 9.0507 Frc consts -- 2.5176 0.4454 4.2079 IR Inten -- 3.7429 0.0000 9.2198 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.00 0.00 0.00 -0.10 -0.22 0.34 0.00 2 1 -0.18 -0.35 0.00 0.00 0.00 0.70 -0.28 0.31 0.00 3 6 0.17 -0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 4 1 -0.18 0.35 0.00 0.00 0.00 -0.70 0.28 0.31 0.00 5 8 -0.01 0.45 0.00 0.00 0.00 -0.01 -0.29 -0.16 0.00 6 8 -0.01 -0.45 0.00 0.00 0.00 0.01 0.29 -0.16 0.00 7 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 8 1 -0.31 0.00 0.02 0.00 0.01 0.00 0.00 0.05 0.00 9 1 -0.31 0.00 -0.02 0.00 -0.01 0.00 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 943.5022 1014.5116 1018.8796 Red. masses -- 3.3715 5.5100 5.6540 Frc consts -- 1.7683 3.3413 3.4582 IR Inten -- 105.1334 11.5159 8.7424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 0.35 -0.04 0.00 0.24 -0.01 0.00 2 1 -0.35 -0.35 0.00 0.49 0.12 0.00 0.29 0.03 0.00 3 6 0.06 -0.04 0.00 -0.35 -0.04 0.00 0.24 0.01 0.00 4 1 0.35 -0.35 0.00 -0.49 0.12 0.00 0.29 -0.03 0.00 5 8 0.01 0.20 0.00 -0.20 0.08 0.00 0.02 -0.16 0.00 6 8 -0.01 0.20 0.00 0.20 0.08 0.00 0.02 0.16 0.00 7 6 0.00 -0.31 0.00 0.00 -0.20 0.00 -0.49 0.00 0.00 8 1 0.00 -0.40 0.00 0.00 0.24 0.00 -0.46 0.00 -0.01 9 1 0.00 -0.40 0.00 0.00 0.24 0.00 -0.46 0.00 0.01 10 11 12 A A A Frequencies -- 1130.7452 1153.4000 1204.0827 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9278 10.8207 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.36 0.58 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 3 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.36 -0.58 0.00 0.00 0.00 0.02 0.00 0.00 0.01 5 8 0.09 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 6 8 0.09 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.03 7 6 -0.08 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 -0.07 0.00 -0.01 -0.65 0.00 0.25 0.00 -0.71 0.00 9 1 -0.07 0.00 0.01 0.65 0.00 0.25 0.00 0.71 0.00 13 14 15 A A A Frequencies -- 1212.9380 1312.9072 1471.5183 Red. masses -- 2.4573 1.2790 1.3740 Frc consts -- 2.1300 1.2989 1.7530 IR Inten -- 184.7064 2.1019 9.0087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.00 -0.08 -0.06 0.00 -0.06 -0.04 0.00 2 1 -0.51 -0.42 0.00 0.41 0.47 0.00 0.12 0.17 0.00 3 6 -0.12 0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 4 1 -0.51 0.42 0.00 -0.41 0.47 0.00 -0.12 0.17 0.00 5 8 0.18 -0.02 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 6 8 0.18 0.02 0.00 0.02 0.03 0.00 -0.05 0.02 0.00 7 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 8 1 -0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.66 0.00 9 1 -0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.67 0.00 16 17 18 A A A Frequencies -- 1580.4865 1710.9896 3015.4260 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1934 5.6408 IR Inten -- 9.6753 33.6421 103.5416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.52 0.04 0.00 0.01 0.00 0.00 5 8 0.01 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 6 8 0.01 0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 7 6 0.09 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 8 1 -0.57 0.00 0.42 0.03 0.00 0.01 0.38 0.00 0.59 9 1 -0.57 0.00 -0.42 0.03 0.00 -0.01 0.38 0.00 -0.60 19 20 21 A A A Frequencies -- 3051.9104 3302.3334 3327.8456 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5847 1.6365 1.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.04 0.00 -0.05 0.05 0.00 2 1 0.00 0.00 0.00 -0.52 0.48 0.00 0.51 -0.48 0.00 3 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.05 -0.05 0.00 4 1 0.00 0.00 0.00 0.52 0.48 0.00 0.51 0.48 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.40 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.83573 210.57029 401.69795 X 0.00000 1.00000 -0.00002 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89755 8.57073 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: 740.42 1025.27 1044.70 1118.36 1278.08 (Kelvin) 1357.49 1459.65 1465.94 1626.89 1659.48 1732.40 1745.15 1888.98 2117.18 2273.96 2461.73 4338.52 4391.01 4751.32 4788.02 Zero-point correction= 0.068505 (Hartree/Particle) Thermal correction to Energy= 0.072115 Thermal correction to Enthalpy= 0.073059 Thermal correction to Gibbs Free Energy= 0.042086 Sum of electronic and zero-point Energies= -267.041713 Sum of electronic and thermal Energies= -267.038104 Sum of electronic and thermal Enthalpies= -267.037160 Sum of electronic and thermal Free Energies= -267.068132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.253 12.339 65.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.354 Vibrational 43.475 6.377 2.093 Vibration 1 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.438194D-19 -19.358334 -44.574211 Total V=0 0.141877D+13 12.151913 27.980814 Vib (Bot) 0.389004D-31 -31.410046 -72.324304 Vib (Bot) 1 0.315205D+00 -0.501407 -1.154532 Vib (V=0) 0.125951D+01 0.100201 0.230721 Vib (V=0) 1 0.109106D+01 0.037849 0.087151 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099547 0.000015389 0.000000769 2 1 -0.000019118 -0.000047757 0.000000057 3 6 -0.000099566 -0.000015336 0.000000743 4 1 -0.000019128 0.000047740 0.000000069 5 8 -0.000179772 -0.000162622 -0.000001416 6 8 -0.000179709 0.000162580 -0.000001415 7 6 0.000697900 0.000000024 -0.000000233 8 1 -0.000050288 -0.000000009 -0.000031103 9 1 -0.000050771 -0.000000010 0.000032530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697900 RMS 0.000153632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369026 RMS 0.000102996 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 0.39285 0.42939 Eigenvalues --- 0.59311 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D9 D12 D11 D14 D10 1 0.36933 -0.36933 0.36918 -0.36918 0.36915 D13 D6 D7 D5 D8 1 -0.36915 -0.23243 0.23243 -0.18189 0.18189 Angle between quadratic step and forces= 40.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038899 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R2 2.51070 -0.00014 0.00000 -0.00017 -0.00017 2.51054 R3 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R4 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R5 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R6 2.70375 0.00013 0.00000 0.00047 0.00047 2.70421 R7 2.70375 0.00013 0.00000 0.00047 0.00047 2.70421 R8 2.07705 0.00000 0.00000 -0.00011 -0.00011 2.07694 R9 2.07708 0.00000 0.00000 -0.00008 -0.00008 2.07700 A1 2.31404 -0.00002 0.00000 -0.00018 -0.00018 2.31386 A2 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A3 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A4 2.31404 -0.00002 0.00000 -0.00018 -0.00018 2.31386 A5 1.93376 -0.00006 0.00000 -0.00019 -0.00019 1.93357 A6 2.03538 0.00008 0.00000 0.00037 0.00037 2.03575 A7 1.83683 0.00024 0.00000 0.00077 0.00077 1.83761 A8 1.83683 0.00024 0.00000 0.00077 0.00077 1.83761 A9 1.88360 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A10 1.91382 0.00008 0.00000 0.00003 0.00003 1.91384 A11 1.91382 0.00008 0.00000 0.00003 0.00003 1.91384 A12 1.91382 0.00008 0.00000 0.00003 0.00003 1.91384 A13 1.91382 0.00008 0.00000 0.00003 0.00003 1.91384 A14 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14145 D3 -3.14152 0.00000 0.00000 0.00007 0.00007 -3.14145 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14138 0.00000 0.00000 -0.00021 -0.00021 3.14117 D6 -0.00027 0.00000 0.00000 -0.00027 -0.00027 -0.00054 D7 0.00027 0.00000 0.00000 0.00027 0.00027 0.00054 D8 -3.14138 0.00000 0.00000 0.00021 0.00021 -3.14117 D9 0.00043 0.00000 0.00000 0.00043 0.00043 0.00086 D10 2.08430 -0.00008 0.00000 -0.00022 -0.00022 2.08408 D11 -2.08344 0.00008 0.00000 0.00107 0.00107 -2.08237 D12 -0.00043 0.00000 0.00000 -0.00043 -0.00043 -0.00086 D13 -2.08430 0.00008 0.00000 0.00022 0.00022 -2.08408 D14 2.08344 -0.00008 0.00000 -0.00107 -0.00107 2.08237 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001354 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-6.591822D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3286 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3875 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.585 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.6189 -DE/DX = 0.0001 ! ! A3 A(3,1,5) 110.7961 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.585 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.7961 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 116.6189 -DE/DX = 0.0001 ! ! A7 A(1,5,7) 105.2427 -DE/DX = 0.0002 ! ! A8 A(3,6,7) 105.2428 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.9222 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.6536 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.6537 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6536 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6537 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2665 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 179.996 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.996 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 179.9877 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) -0.0156 -DE/DX = 0.0 ! ! D7 D(1,3,6,7) 0.0156 -DE/DX = 0.0 ! ! D8 D(4,3,6,7) -179.9877 -DE/DX = 0.0 ! ! D9 D(1,5,7,6) 0.0248 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 119.4217 -DE/DX = -0.0001 ! ! D11 D(1,5,7,9) -119.3723 -DE/DX = 0.0001 ! ! D12 D(3,6,7,5) -0.0248 -DE/DX = 0.0 ! ! D13 D(3,6,7,8) -119.4217 -DE/DX = 0.0001 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 12:56:49 2017.